# 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_MCCu10new_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1982960'
loop_
_audit_author_name
_audit_author_address
'Antu Mondal'
;IIEST, Shibpur
India
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            ' C60 H64 Cu2 N12 O8'
_chemical_formula_weight         1208.33

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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6316(18)
_cell_length_b                   11.5548(19)
_cell_length_c                   22.781(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.441(10)
_cell_angle_gamma                90
_cell_volume                     2796.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5498
_cell_measurement_theta_min      2.512
_cell_measurement_theta_max      25.995

_exptl_crystal_description       ROD
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65373
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.1784
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5498
_reflns_number_gt                4467
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0717P)²+4.3641P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5498
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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 0.51853(4) 0.22816(3) 0.49340(2) 0.02885(16) Uani 1 1 d . . . . .
O1 O 0.6299(2) 0.1630(2) 0.55256(9) 0.0377(5) Uani 1 1 d . . . . .
O2 O 0.3887(2) 0.2782(2) 0.43891(10) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.8479(3) -0.1063(2) 0.39341(11) 0.0473(6) Uani 1 1 d . . . . .
H2 H 0.9110 -0.0654 0.3943 0.071 Uiso 1 1 calc R U . . .
O3 O 0.2949(2) 0.6755(2) 0.54892(11) 0.0473(6) Uani 1 1 d . . . . .
H4 H 0.2856 0.7168 0.5777 0.071 Uiso 1 1 calc R U . . .
N1 N 0.5509(2) 0.0938(2) 0.43865(11) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.4772(2) 0.3567(2) 0.54895(10) 0.0287(6) Uani 1 1 d . . . . .
N6 N 0.1234(3) 0.4512(3) 0.39533(13) 0.0405(7) Uani 1 1 d . . . . .
N3 N 0.7530(3) 0.1976(3) 0.35250(12) 0.0383(7) Uani 1 1 d . . . . .
N4 N 0.9105(3) 0.0048(3) 0.58864(13) 0.0436(7) Uani 1 1 d . . . . .
C24 C 0.2993(3) 0.4361(3) 0.49066(13) 0.0279(6) Uani 1 1 d . . . . .
C17 C 0.4039(3) 0.4790(3) 0.69718(14) 0.0337(7) Uani 1 1 d . . . . .
H17 H 0.4846 0.5102 0.7002 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3901(3) 0.4323(3) 0.53975(13) 0.0286(7) Uani 1 1 d . . . . .
H23 H 0.3848 0.4908 0.5676 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4800(3) 0.0820(3) 0.38223(13) 0.0313(7) Uani 1 1 d . . . . .
H7A H 0.3919 0.0990 0.3877 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4859 0.0028 0.3685 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6345(3) 0.0158(3) 0.44916(14) 0.0303(7) Uani 1 1 d . . . . .
H8 H 0.6378 -0.0443 0.4221 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3048(3) 0.3585(3) 0.44351(13) 0.0289(7) Uani 1 1 d . . . . .
C13 C 0.7191(3) 0.0873(3) 0.54597(13) 0.0318(7) Uani 1 1 d . . . . .
C9 C 0.7240(3) 0.0109(3) 0.49829(14) 0.0318(7) Uani 1 1 d . . . . .
C27 C 0.2120(3) 0.3713(3) 0.39601(14) 0.0329(7) Uani 1 1 d . . . . .
C6 C 0.5300(3) 0.1633(3) 0.33609(13) 0.0343(7) Uani 1 1 d . . . . .
H6A H 0.4767 0.1569 0.3006 0.041 Uiso 1 1 calc R U . . .
H6B H 0.5237 0.2422 0.3502 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2029(3) 0.5217(3) 0.48918(15) 0.0332(7) Uani 1 1 d . . . . .
C22 C 0.5547(3) 0.3738(3) 0.60327(14) 0.0389(8) Uani 1 1 d . . . . .
H22A H 0.5609 0.4558 0.6119 0.047 Uiso 1 1 calc R U . . .
H22B H 0.6390 0.3447 0.5978 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6642(3) 0.1406(3) 0.32082(13) 0.0323(7) Uani 1 1 d . . . . .
C10 C 0.8222(3) -0.0728(3) 0.49813(15) 0.0364(7) Uani 1 1 d . . . . .
C12 C 0.8186(3) 0.0815(3) 0.59008(15) 0.0391(8) Uani 1 1 d . . . . .
C30 C 0.1863(3) 0.6066(3) 0.53879(16) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.1148 0.6562 0.5292 0.050 Uiso 1 1 calc R U . . .
H30B H 0.1689 0.5644 0.5744 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1203(3) 0.5244(3) 0.44141(17) 0.0425(8) Uani 1 1 d . . . . .
H26 H 0.0577 0.5807 0.4407 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8735(3) 0.1828(4) 0.33954(16) 0.0467(9) Uani 1 1 d . . . . .
H5 H 0.9352 0.2222 0.3618 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3855(4) 0.3738(4) 0.67661(14) 0.0479(10) Uani 1 1 d . . . . .
C29 C 0.2158(4) 0.2909(3) 0.34430(16) 0.0462(9) Uani 1 1 d . . . . .
H29A H 0.1471 0.3084 0.3170 0.069 Uiso 1 1 calc R U . . .
H29B H 0.2086 0.2124 0.3575 0.069 Uiso 1 1 calc R U . . .
H29C H 0.2940 0.3006 0.3254 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4980(4) 0.3113(3) 0.65480(15) 0.0506(10) Uani 1 1 d . . . . .
H21A H 0.4733 0.2338 0.6427 0.061 Uiso 1 1 calc R U . . .
H21B H 0.5612 0.3045 0.6866 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8349(4) -0.1585(3) 0.44916(18) 0.0475(9) Uani 1 1 d . . . . .
H15A H 0.9078 -0.2069 0.4580 0.057 Uiso 1 1 calc R U . . .
H15B H 0.7612 -0.2081 0.4474 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6953(4) 0.0674(4) 0.27564(16) 0.0470(9) Uani 1 1 d . . . . .
H2A H 0.6328 0.0277 0.2541 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9102(4) -0.0711(3) 0.54355(16) 0.0453(9) Uani 1 1 d . . . . .
H11 H 0.9742 -0.1260 0.5434 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8215(4) 0.1656(4) 0.64034(17) 0.0577(11) Uani 1 1 d . . . . .
H14A H 0.8903 0.1469 0.6674 0.086 Uiso 1 1 calc R U . . .
H14B H 0.7438 0.1610 0.6602 0.086 Uiso 1 1 calc R U . . .
H14C H 0.8323 0.2427 0.6256 0.086 Uiso 1 1 calc R U . . .
C4 C 0.9102(4) 0.1126(4) 0.29527(18) 0.0549(10) Uani 1 1 d . . . . .
H4A H 0.9949 0.1050 0.2873 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8204(4) 0.0540(4) 0.26290(18) 0.0599(12) Uani 1 1 d . . . . .
H3 H 0.8430 0.0055 0.2325 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3063(5) 0.5399(5) 0.7135(2) 0.0665(12) Uani 1 1 d . . . . .
H18 H 0.3212 0.6133 0.7290 0.080 Uiso 1 1 calc R U . . .
N5 N 0.2664(6) 0.3234(6) 0.6733(2) 0.112(2) Uani 1 1 d . . . . .
C19 C 0.1847(6) 0.5014(6) 0.7089(3) 0.0894(19) Uani 1 1 d . . . . .
H19 H 0.1184 0.5487 0.7191 0.107 Uiso 1 1 calc R U . . .
C20 C 0.1639(6) 0.3935(8) 0.6891(3) 0.113(3) Uani 1 1 d . . . . .
H20 H 0.0823 0.3647 0.6858 0.136 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 O2 1.906(2) . ?
Cu1 O1 1.910(2) . ?
Cu1 N2 2.011(3) . ?
Cu1 N1 2.030(3) . ?
O1 C13 1.303(4) . ?
O2 C28 1.294(4) . ?
O4 C15 1.418(5) . ?
O4 H2 0.8200 . ?
O3 C30 1.413(4) . ?
O3 H4 0.8200 . ?
N1 C8 1.282(4) . ?
N1 C7 1.468(4) . ?
N2 C23 1.285(4) . ?
N2 C22 1.470(4) . ?
N6 C27 1.318(4) . ?
N6 C26 1.350(5) . ?
N3 C1 1.337(4) . ?
N3 C5 1.338(5) . ?
N4 C12 1.320(5) . ?
N4 C11 1.351(5) . ?
C24 C28 1.402(4) . ?
C24 C25 1.424(4) . ?
C24 C23 1.446(4) . ?
C17 C18 1.319(6) . ?
C17 C16 1.315(5) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C7 C6 1.522(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.439(4) . ?
C8 H8 0.9300 . ?
C28 C27 1.441(4) . ?
C13 C9 1.403(5) . ?
C13 C12 1.430(4) . ?
C9 C10 1.423(5) . ?
C27 C29 1.502(5) . ?
C6 C1 1.507(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C25 C26 1.370(5) . ?
C25 C30 1.513(5) . ?
C22 C21 1.524(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1 C2 1.383(5) . ?
C10 C11 1.365(5) . ?
C10 C15 1.502(5) . ?
C12 C14 1.501(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C26 H26 0.9300 . ?
C5 C4 1.364(5) . ?
C5 H5 0.9300 . ?
C16 N5 1.392(6) . ?
C16 C21 1.500(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 C3 1.381(6) . ?
C2 H2A 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C3 1.362(6) . ?
C4 H4A 0.9300 . ?
C3 H3 0.9300 . ?
C18 C19 1.367(8) . ?
C18 H18 0.9300 . ?
N5 C20 1.417(9) . ?
C19 C20 1.340(9) . ?
C19 H19 0.9300 . ?
C20 H20 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
O2 Cu1 O1 171.39(11) . . ?
O2 Cu1 N2 90.82(10) . . ?
O1 Cu1 N2 89.57(10) . . ?
O2 Cu1 N1 88.21(10) . . ?
O1 Cu1 N1 90.92(10) . . ?
N2 Cu1 N1 176.66(10) . . ?
C13 O1 Cu1 128.0(2) . . ?
C28 O2 Cu1 130.3(2) . . ?
C15 O4 H2 109.5 . . ?
C30 O3 H4 109.5 . . ?
C8 N1 C7 115.1(3) . . ?
C8 N1 Cu1 123.9(2) . . ?
C7 N1 Cu1 121.0(2) . . ?
C23 N2 C22 114.8(3) . . ?
C23 N2 Cu1 125.1(2) . . ?
C22 N2 Cu1 119.9(2) . . ?
C27 N6 C26 118.1(3) . . ?
C1 N3 C5 118.6(3) . . ?
C12 N4 C11 118.5(3) . . ?
C28 C24 C25 118.7(3) . . ?
C28 C24 C23 121.7(3) . . ?
C25 C24 C23 119.7(3) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N2 C23 C24 126.8(3) . . ?
N2 C23 H23 116.6 . . ?
C24 C23 H23 116.6 . . ?
N1 C7 C6 111.5(2) . . ?
N1 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C9 127.1(3) . . ?
N1 C8 H8 116.4 . . ?
C9 C8 H8 116.4 . . ?
O2 C28 C24 124.9(3) . . ?
O2 C28 C27 117.7(3) . . ?
C24 C28 C27 117.4(3) . . ?
O1 C13 C9 124.3(3) . . ?
O1 C13 C12 118.1(3) . . ?
C9 C13 C12 117.6(3) . . ?
C13 C9 C8 122.2(3) . . ?
C13 C9 C10 118.8(3) . . ?
C8 C9 C10 119.0(3) . . ?
N6 C27 C28 123.2(3) . . ?
N6 C27 C29 117.8(3) . . ?
C28 C27 C29 119.0(3) . . ?
C1 C6 C7 114.5(3) . . ?
C1 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C1 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C30 119.2(3) . . ?
C24 C25 C30 122.7(3) . . ?
N2 C22 C21 111.0(3) . . ?
N2 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N3 C1 C2 121.2(3) . . ?
N3 C1 C6 116.3(3) . . ?
C2 C1 C6 122.5(3) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C15 119.5(3) . . ?
C9 C10 C15 122.6(3) . . ?
N4 C12 C13 122.8(3) . . ?
N4 C12 C14 117.5(3) . . ?
C13 C12 C14 119.7(3) . . ?
O3 C30 C25 111.5(3) . . ?
O3 C30 H30A 109.3 . . ?
C25 C30 H30A 109.3 . . ?
O3 C30 H30B 109.3 . . ?
C25 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N6 C26 C25 124.6(3) . . ?
N6 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
N3 C5 C4 123.1(4) . . ?
N3 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C17 C16 N5 121.8(5) . . ?
C17 C16 C21 117.0(4) . . ?
N5 C16 C21 121.1(4) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C21 C22 112.0(3) . . ?
C16 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O4 C15 C10 113.6(3) . . ?
O4 C15 H15A 108.8 . . ?
C10 C15 H15A 108.8 . . ?
O4 C15 H15B 108.8 . . ?
C10 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
N4 C11 C10 124.4(3) . . ?
N4 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C17 C18 C19 123.9(5) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C16 N5 C20 117.0(5) . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C19 C20 N5 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
N5 C20 H20 120.0 . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_Cu15_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1982962'
loop_
_audit_author_name
_audit_author_address
'Antu Mondal'
;IIEST, Shibpur
India
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 Cu2 N12 O6'
_chemical_formula_weight         829.80

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'
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'

_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                   9.1404(12)
_cell_length_b                   9.9798(10)
_cell_length_c                   10.3571(14)
_cell_angle_alpha                90.226(6)
_cell_angle_beta                 106.242(7)
_cell_angle_gamma                99.481(6)
_cell_volume                     893.42(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    3518
_cell_measurement_theta_min      2.356
_cell_measurement_theta_max      25.996

_exptl_crystal_description       ROD
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             424.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  1.024
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21370
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3518
_reflns_number_gt                3351
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0539P)²+0.6449P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3518
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Cu2 Cu 0.42908(3) 0.31450(3) 0.38305(3) 0.03038(13) Uani 1 1 d . . . . .
O1 O 0.3405(2) 0.27302(17) 0.52659(17) 0.0360(4) Uani 1 1 d . . . . .
O2 O 0.72273(19) -0.09496(17) 0.71166(18) 0.0381(4) Uani 1 1 d . . . . .
N1 N 0.6232(2) 0.25319(19) 0.48084(19) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.4949(2) 0.34498(19) 0.21417(19) 0.0315(4) Uani 1 1 d . . . . .
N6 N 0.2857(2) 0.0297(2) 0.7663(2) 0.0363(4) Uani 1 1 d . . . . .
N4 N 0.0755(3) 0.5723(3) 0.2384(2) 0.0456(5) Uani 1 1 d . . . . .
C4 C 0.5452(3) 0.0414(2) 0.7533(2) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.2595(3) 0.1195(2) 0.6724(2) 0.0336(5) Uani 1 1 d . . . . .
C9 C 0.7652(3) 0.2890(3) 0.4380(2) 0.0349(5) Uani 1 1 d . . . . .
H9A H 0.7785 0.2118 0.3879 0.042 Uiso 1 1 calc R U . . .
H9B H 0.8539 0.3092 0.5170 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3750(3) 0.1794(2) 0.6108(2) 0.0288(4) Uani 1 1 d . . . . .
C16 C 0.1834(3) 0.5000(2) 0.2737(2) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.2754(3) 0.4360(2) 0.3192(2) 0.0461(6) Uani 1 1 d . . . . .
C3 C 0.5172(3) 0.1335(2) 0.6475(2) 0.0281(4) Uani 1 1 d . . . . .
C5 C 0.4271(3) -0.0051(2) 0.8070(2) 0.0346(5) Uani 1 1 d . . . . .
H5 H 0.4455 -0.0648 0.8762 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6441(3) 0.3773(2) 0.2158(2) 0.0339(5) Uani 1 1 d . . . . .
C17 C 0.0486(3) 0.6336(2) 0.1246(3) 0.0348(5) Uani 1 1 d . . . . .
C8 C 0.6367(3) 0.1798(2) 0.5839(2) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.7325 0.1543 0.6210 0.034 Uiso 1 1 calc R U . . .
O3 O 0.0164(3) 0.8673(3) 0.8084(3) 0.0880(10) Uani 1 1 d . . . . .
C15 C 0.3864(3) 0.3169(2) 0.0953(2) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.2829 0.2975 0.0940 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6993(3) -0.0028(2) 0.8078(2) 0.0353(5) Uani 1 1 d . . . . .
H7A H 0.7812 0.0761 0.8264 0.042 Uiso 1 1 calc R U . . .
H7B H 0.7028 -0.0472 0.8915 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7592(3) 0.4106(3) 0.3510(3) 0.0384(5) Uani 1 1 d . . . . .
H10A H 0.7319 0.4841 0.3961 0.046 Uiso 1 1 calc R U . . .
H10B H 0.8608 0.4416 0.3394 0.046 Uiso 1 1 calc R U . . .
N5 N 0.0145(3) 0.6906(3) 0.0289(3) 0.0613(7) Uani 1 1 d . . . . .
C12 C 0.6872(3) 0.3763(3) 0.0979(3) 0.0435(6) Uani 1 1 d . . . . .
H12 H 0.7910 0.3971 0.1006 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1030(3) 0.1599(3) 0.6292(3) 0.0499(7) Uani 1 1 d . . . . .
H6A H 0.0325 0.0995 0.6648 0.075 Uiso 1 1 calc R U . . .
H6B H 0.0661 0.1548 0.5327 0.075 Uiso 1 1 calc R U . . .
H6C H 0.1101 0.2514 0.6625 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4230(4) 0.3159(3) -0.0247(3) 0.0457(6) Uani 1 1 d . . . . .
H14 H 0.3455 0.2963 -0.1057 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5755(4) 0.3442(3) -0.0232(3) 0.0497(7) Uani 1 1 d . . . . .
H13 H 0.6030 0.3417 -0.1030 0.060 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
Cu2 O1 1.8988(16) . ?
Cu2 N1 1.9766(19) . ?
Cu2 N3 1.982(2) . ?
Cu2 N2 2.0115(19) . ?
Cu2 O2 2.4306(17) 2_656 ?
O1 C2 1.297(3) . ?
O2 C7 1.436(3) . ?
O2 Cu2 2.4307(17) 2_656 ?
N1 C8 1.286(3) . ?
N1 C9 1.476(3) . ?
N2 C11 1.344(3) . ?
N2 C15 1.342(3) . ?
N6 C1 1.324(3) . ?
N6 C5 1.347(3) . ?
N4 C16 1.290(3) . ?
N4 C17 1.310(3) . ?
C4 C5 1.365(3) . ?
C4 C3 1.428(3) . ?
C4 C7 1.503(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.497(3) . ?
C9 C10 1.513(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 C3 1.402(3) . ?
C16 N3 1.138(3) . ?
C3 C8 1.442(3) . ?
C5 H5 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C10 1.495(3) . ?
C17 N5 1.138(3) . ?
C8 H8 0.9300 . ?
C15 C14 1.375(4) . ?
C15 H15 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 C13 1.371(4) . ?
C14 H14 0.9300 . ?
C13 H13 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
O1 Cu2 N1 92.17(7) . . ?
O1 Cu2 N3 87.80(8) . . ?
N1 Cu2 N3 159.98(10) . . ?
O1 Cu2 N2 172.06(8) . . ?
N1 Cu2 N2 93.26(8) . . ?
N3 Cu2 N2 89.08(9) . . ?
O1 Cu2 O2 83.14(7) . 2_656 ?
N1 Cu2 O2 98.72(7) . 2_656 ?
N3 Cu2 O2 101.15(9) . 2_656 ?
N2 Cu2 O2 90.31(7) . 2_656 ?
C2 O1 Cu2 124.58(14) . . ?
C7 O2 Cu2 129.57(14) . 2_656 ?
C8 N1 C9 114.98(19) . . ?
C8 N1 Cu2 123.84(16) . . ?
C9 N1 Cu2 121.18(14) . . ?
C11 N2 C15 118.9(2) . . ?
C11 N2 Cu2 122.57(16) . . ?
C15 N2 Cu2 118.08(17) . . ?
C1 N6 C5 118.8(2) . . ?
C16 N4 C17 122.1(2) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C7 119.8(2) . . ?
C3 C4 C7 122.3(2) . . ?
N6 C1 C2 122.6(2) . . ?
N6 C1 C6 118.6(2) . . ?
C2 C1 C6 118.8(2) . . ?
N1 C9 C10 111.80(19) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O1 C2 C3 125.1(2) . . ?
O1 C2 C1 117.5(2) . . ?
C3 C2 C1 117.4(2) . . ?
N3 C16 N4 172.0(3) . . ?
C16 N3 Cu2 174.8(2) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C8 121.71(19) . . ?
C4 C3 C8 119.5(2) . . ?
N6 C5 C4 124.2(2) . . ?
N6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C11 C12 121.1(2) . . ?
N2 C11 C10 116.4(2) . . ?
C12 C11 C10 122.5(2) . . ?
N5 C17 N4 173.8(3) . . ?
N1 C8 C3 126.1(2) . . ?
N1 C8 H8 117.0 . . ?
C3 C8 H8 117.0 . . ?
N2 C15 C14 122.2(3) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O2 C7 C4 109.83(18) . . ?
O2 C7 H7A 109.7 . . ?
C4 C7 H7A 109.7 . . ?
O2 C7 H7B 109.7 . . ?
C4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C11 C10 C9 111.9(2) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_MCCu13_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1982961'
loop_
_audit_author_name
_audit_author_address
'Antu Mondal'
;IIEST, Shibpur
India
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 Cu2 N8 O6 S2'
_chemical_formula_weight         845.94

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'
S S 0.1246 0.1234 '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      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                   7.3934(12)
_cell_length_b                   9.3810(17)
_cell_length_c                   14.160(3)
_cell_angle_alpha                97.782(15)
_cell_angle_beta                 99.514(12)
_cell_angle_gamma                107.237(10)
_cell_volume                     907.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4512
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      28.343

_exptl_crystal_description       ROD
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16580
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_av_R_equivalents  0.1721
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4512
_reflns_number_gt                3580
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0100(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4512
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.550
_refine_ls_restrained_S_all      1.550
_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 0.37999(5) 0.61040(4) 0.72099(3) 0.03068(15) Uani 1 1 d . . . . .
S1 S 0.19985(16) 0.94560(12) 0.93319(10) 0.0612(3) Uani 1 1 d . . . . .
O2 O 0.3219(3) 0.2824(2) 0.33195(17) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.2809(3) 0.7051(2) 0.62454(18) 0.0319(5) Uani 1 1 d . . . . .
N1 N 0.2986(3) 0.4131(3) 0.6284(2) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.5224(3) 0.5368(3) 0.8270(2) 0.0305(6) Uani 1 1 d . . . . .
N2 N 0.1967(4) 0.7389(3) 0.3751(2) 0.0366(7) Uani 1 1 d . . . . .
O3 O 0.2011(6) 0.9784(3) 0.2827(3) 0.0698(9) Uani 1 1 d . . . . .
H3 H 0.2273 1.0712 0.2946 0.105 Uiso 1 1 calc R U . . .
C9 C 0.2351(4) 0.5153(3) 0.4816(3) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.2487(4) 0.3969(3) 0.5352(2) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.2182 0.2995 0.4987 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1896(4) 0.4817(4) 0.3778(3) 0.0291(7) Uani 1 1 d . . . . .
C13 C 0.2542(4) 0.6632(3) 0.5316(2) 0.0253(6) Uani 1 1 d . . . . .
C12 C 0.2341(4) 0.7715(3) 0.4715(3) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.3415(5) 0.7576(4) 0.8198(2) 0.0496(9) Uani 1 1 d . . . . .
C15 C 0.1477(4) 0.3244(4) 0.3194(3) 0.0327(7) Uani 1 1 d . . . . .
H15A H 0.0472 0.2518 0.3410 0.039 Uiso 1 1 calc R U . . .
H15B H 0.1015 0.3224 0.2509 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2841(4) 0.8368(4) 0.8668(3) 0.0354(8) Uani 1 1 d . . . . .
C1 C 0.6798(4) 0.6359(4) 0.8875(3) 0.0351(8) Uani 1 1 d . . . . .
H1 H 0.7187 0.7360 0.8785 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1747(4) 0.5962(4) 0.3295(3) 0.0357(8) Uani 1 1 d . . . . .
H11 H 0.1482 0.5749 0.2616 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2966(5) 0.2723(4) 0.6655(3) 0.0370(8) Uani 1 1 d . . . . .
H7A H 0.4143 0.2501 0.6585 0.044 Uiso 1 1 calc R U . . .
H7B H 0.1874 0.1880 0.6262 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4614(4) 0.3921(4) 0.8416(3) 0.0340(8) Uani 1 1 d . . . . .
C6 C 0.2821(5) 0.2850(4) 0.7719(3) 0.0399(8) Uani 1 1 d . . . . .
H6A H 0.1731 0.3193 0.7801 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2559 0.1849 0.7883 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2534(5) 0.9275(4) 0.5228(3) 0.0441(9) Uani 1 1 d . . . . .
H14A H 0.2630 0.9948 0.4771 0.066 Uiso 1 1 calc R U . . .
H14B H 0.3680 0.9646 0.5742 0.066 Uiso 1 1 calc R U . . .
H14C H 0.1417 0.9232 0.5500 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5645(5) 0.3474(4) 0.9169(3) 0.0423(9) Uani 1 1 d . . . . .
H4 H 0.5226 0.2474 0.9258 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7884(5) 0.5980(4) 0.9629(3) 0.0426(9) Uani 1 1 d . . . . .
H2 H 0.8996 0.6701 1.0027 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7287(5) 0.4511(5) 0.9781(3) 0.0470(10) Uani 1 1 d . . . . .
H3A H 0.7981 0.4223 1.0288 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2340(8) 0.9339(5) 0.1922(4) 0.0882(17) Uani 1 1 d . . . . .
H17A H 0.2006 0.9973 0.1491 0.132 Uiso 1 1 calc R U . . .
H17B H 0.1558 0.8298 0.1661 0.132 Uiso 1 1 calc R U . . .
H17C H 0.3686 0.9437 0.1981 0.132 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 O1 1.891(2) . ?
Cu1 N3 1.946(3) . ?
Cu1 N1 1.982(2) . ?
Cu1 N4 2.007(3) . ?
Cu1 O2 2.423(2) 2_666 ?
S1 C16 1.620(3) . ?
O2 C15 1.445(3) . ?
O2 Cu1 2.423(2) 2_666 ?
O1 C13 1.286(4) . ?
N1 C8 1.285(4) . ?
N1 C7 1.483(4) . ?
N4 C5 1.353(4) . ?
N4 C1 1.329(4) . ?
N2 C12 1.321(5) . ?
N2 C11 1.355(4) . ?
O3 C17 1.377(6) . ?
O3 H3 0.8200 . ?
C9 C10 1.421(5) . ?
C9 C13 1.426(4) . ?
C9 C8 1.446(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.371(5) . ?
C10 C15 1.507(4) . ?
C13 C12 1.436(5) . ?
C12 C14 1.498(4) . ?
N3 C16 1.150(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 C2 1.379(5) . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C7 C6 1.518(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C4 1.391(5) . ?
C5 C6 1.501(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C3 1.377(5) . ?
C4 H4 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 88.57(11) . . ?
O1 Cu1 N1 92.09(10) . . ?
N3 Cu1 N1 153.63(13) . . ?
O1 Cu1 N4 171.30(10) . . ?
N3 Cu1 N4 89.48(12) . . ?
N1 Cu1 N4 93.42(11) . . ?
O1 Cu1 O2 82.19(9) . 2_666 ?
N3 Cu1 O2 111.14(12) . 2_666 ?
N1 Cu1 O2 95.04(9) . 2_666 ?
N4 Cu1 O2 90.63(9) . 2_666 ?
C15 O2 Cu1 129.23(19) . 2_666 ?
C13 O1 Cu1 126.35(17) . . ?
C8 N1 C7 115.8(3) . . ?
C8 N1 Cu1 124.3(2) . . ?
C7 N1 Cu1 120.0(2) . . ?
C5 N4 C1 118.6(3) . . ?
C5 N4 Cu1 122.9(2) . . ?
C1 N4 Cu1 118.4(2) . . ?
C12 N2 C11 119.2(3) . . ?
C17 O3 H3 109.5 . . ?
C10 C9 C13 119.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C13 C9 C8 120.6(3) . . ?
N1 C8 C9 126.4(3) . . ?
N1 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C15 119.0(3) . . ?
C9 C10 C15 122.8(3) . . ?
O1 C13 C9 125.7(3) . . ?
O1 C13 C12 118.1(3) . . ?
C9 C13 C12 116.2(3) . . ?
N2 C12 C13 123.3(3) . . ?
N2 C12 C14 119.7(3) . . ?
C13 C12 C14 117.0(3) . . ?
C16 N3 Cu1 166.9(3) . . ?
O2 C15 C10 109.8(2) . . ?
O2 C15 H15A 109.7 . . ?
C10 C15 H15A 109.7 . . ?
O2 C15 H15B 109.7 . . ?
C10 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N3 C16 S1 178.9(4) . . ?
N4 C1 C2 123.3(3) . . ?
N4 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N2 C11 C10 123.6(3) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N1 C7 C6 112.6(3) . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C5 C4 120.6(3) . . ?
N4 C5 C6 116.6(3) . . ?
C4 C5 C6 122.9(3) . . ?
C5 C6 C7 113.7(3) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         2.012
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.124

