# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LSD1
_database_code_depnum_ccdc_archive 'CCDC 1936637'
loop_
_audit_author_name
_audit_author_address
Sunanda
;Jadavpur University
India
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H21 N3 O3'
_chemical_formula_sum            'C29 H21 N3 O3'
_chemical_formula_weight         459.49

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   9.5747(9)
_cell_length_b                   16.6202(15)
_cell_length_c                   14.3006(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.226(3)
_cell_angle_gamma                90
_cell_volume                     2275.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5281
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.25

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   0.752
_exptl_transmission_factor_max   0.867
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31269
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5033
_reflns_number_gt                2817
_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)+(0.0300P)²+1.6100P] 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         5033
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6133(2) 0.47304(12) 0.57231(15) 0.0406(5) Uani 1 1 d . . . . .
H1 H 0.572595 0.510962 0.596753 0.061 Uiso 1 1 calc R U . . .
O2 O 0.4626(2) 0.21918(12) 0.46844(13) 0.0422(5) Uani 1 1 d . . . . .
N2 N 0.7209(2) 0.32251(14) 0.39907(15) 0.0312(6) Uani 1 1 d . . . . .
N1 N 0.5409(2) 0.40241(14) 0.36092(16) 0.0348(6) Uani 1 1 d . . . . .
O3 O 0.4018(3) 0.10149(15) 0.41192(18) 0.0773(9) Uani 1 1 d . . . . .
C10 C 0.5992(3) 0.35851(16) 0.42709(19) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.5381(3) 0.34554(17) 0.52063(19) 0.0306(7) Uani 1 1 d . . . . .
C8 C 0.4657(3) 0.27506(17) 0.53977(19) 0.0320(7) Uani 1 1 d . . . . .
C1 C 0.5431(3) 0.40409(17) 0.5901(2) 0.0324(7) Uani 1 1 d . . . . .
C17 C 0.7424(3) 0.34583(17) 0.30699(19) 0.0326(7) Uani 1 1 d . . . . .
C12 C 0.6296(3) 0.39436(17) 0.28361(19) 0.0338(7) Uani 1 1 d . . . . .
C23 C 0.8599(3) 0.19741(18) 0.41304(19) 0.0371(7) Uani 1 1 d . . . . .
C18 C 0.8169(3) 0.27638(18) 0.45923(19) 0.0352(7) Uani 1 1 d . . . . .
H18 H 0.763585 0.261633 0.515005 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3982(3) 0.26015(18) 0.62390(19) 0.0345(7) Uani 1 1 d . . . . .
C24 C 0.9356(3) 0.32947(19) 0.4929(2) 0.0392(8) Uani 1 1 d . . . . .
C5 C 0.3207(3) 0.1857(2) 0.6342(2) 0.0412(8) Uani 1 1 d . . . . .
C2 C 0.4789(3) 0.39043(19) 0.6756(2) 0.0407(8) Uani 1 1 d . . . . .
H2 H 0.483653 0.429449 0.722145 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4085(3) 0.32010(19) 0.6921(2) 0.0422(8) Uani 1 1 d . . . . .
H3 H 0.366764 0.312074 0.749972 0.051 Uiso 1 1 calc R U . . .
N4 N 1.0247(3) 0.3562(2) 0.4281(2) 0.0706(10) Uani 1 1 d . . . . .
C13 C 0.6176(4) 0.42712(18) 0.1939(2) 0.0448(8) Uani 1 1 d . . . . .
H13 H 0.542329 0.459614 0.177470 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8473(3) 0.32790(19) 0.2429(2) 0.0441(8) Uani 1 1 d . . . . .
H16 H 0.922564 0.295159 0.258740 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9922(3) 0.1673(2) 0.4248(2) 0.0490(9) Uani 1 1 d . . . . .
H22 H 1.058318 0.197270 0.457474 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3934(4) 0.1464(2) 0.4777(2) 0.0502(9) Uani 1 1 d . . . . .
C30 C 0.7642(3) 0.1523(2) 0.3634(2) 0.0491(9) Uani 1 1 d . . . . .
H30 H 0.674248 0.171863 0.354088 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7212(4) 0.4095(2) 0.1310(2) 0.0510(9) Uani 1 1 d . . . . .
H14 H 0.715961 0.430404 0.070754 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8340(4) 0.3609(2) 0.1556(2) 0.0490(9) Uani 1 1 d . . . . .
H15 H 0.902554 0.350543 0.111299 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3202(4) 0.1334(2) 0.5631(2) 0.0511(9) Uani 1 1 d . . . . .
H6 H 0.269526 0.086072 0.569740 0.061 Uiso 1 1 calc R U . . .
C21 C 1.0286(4) 0.0933(2) 0.3889(3) 0.0613(10) Uani 1 1 d . . . . .
H21 H 1.118631 0.073650 0.397848 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9485(4) 0.3508(2) 0.5846(2) 0.0603(10) Uani 1 1 d . . . . .
H29 H 0.884736 0.332416 0.628564 0.072 Uiso 1 1 calc R U . . .
C11 C 0.2460(4) 0.1696(2) 0.7247(2) 0.0626(11) Uani 1 1 d . . . . .
H11A H 0.195860 0.119734 0.720077 0.094 Uiso 1 1 calc R U . . .
H11B H 0.181544 0.212558 0.736989 0.094 Uiso 1 1 calc R U . . .
H11C H 0.312846 0.166299 0.774734 0.094 Uiso 1 1 calc R U . . .
C19 C 0.8012(4) 0.0781(2) 0.3273(3) 0.0613(10) Uani 1 1 d . . . . .
H19 H 0.735757 0.048148 0.294046 0.074 Uiso 1 1 calc R U . . .
C27 C 1.1485(4) 0.4283(2) 0.5457(3) 0.0620(10) Uani 1 1 d . . . . .
H27 H 1.221796 0.462267 0.562024 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9331(4) 0.0486(2) 0.3402(3) 0.0615(10) Uani 1 1 d . . . . .
H20 H 0.957635 -0.001412 0.316013 0.074 Uiso 1 1 calc R U . . .
C28 C 1.0579(4) 0.4000(3) 0.6111(3) 0.0785(13) Uani 1 1 d . . . . .
H28 H 1.069666 0.413902 0.673633 0.094 Uiso 1 1 calc R U . . .
C26 C 1.1277(4) 0.4052(3) 0.4567(3) 0.0761(13) Uani 1 1 d . . . . .
H26 H 1.189134 0.424490 0.411786 0.091 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
O1 C1 1.353(3) . ?
O1 H1 0.8200 . ?
O2 C8 1.380(3) . ?
O2 C7 1.385(4) . ?
N2 C10 1.371(3) . ?
N2 C17 1.389(3) . ?
N2 C18 1.472(3) . ?
N1 C10 1.317(3) . ?
N1 C12 1.403(3) . ?
O3 C7 1.204(4) . ?
C10 C9 1.478(4) . ?
C9 C8 1.389(4) . ?
C9 C1 1.392(4) . ?
C8 C4 1.390(4) . ?
C1 C2 1.390(4) . ?
C17 C12 1.388(4) . ?
C17 C16 1.394(4) . ?
C12 C13 1.398(4) . ?
C23 C22 1.372(4) . ?
C23 C30 1.378(4) . ?
C23 C18 1.527(4) . ?
C18 C24 1.516(4) . ?
C18 H18 0.9800 . ?
C4 C3 1.398(4) . ?
C4 C5 1.450(4) . ?
C24 N4 1.338(4) . ?
C24 C29 1.363(4) . ?
C5 C6 1.336(4) . ?
C5 C11 1.506(4) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
N4 C26 1.342(4) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9300 . ?
C16 C15 1.370(4) . ?
C16 H16 0.9300 . ?
C22 C21 1.378(4) . ?
C22 H22 0.9300 . ?
C7 C6 1.427(4) . ?
C30 C19 1.382(4) . ?
C30 H30 0.9300 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C21 C20 1.367(5) . ?
C21 H21 0.9300 . ?
C29 C28 1.381(5) . ?
C29 H29 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C27 C26 1.343(5) . ?
C27 C28 1.361(5) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C8 O2 C7 121.7(2) . . ?
C10 N2 C17 106.5(2) . . ?
C10 N2 C18 125.9(2) . . ?
C17 N2 C18 127.2(2) . . ?
C10 N1 C12 104.9(2) . . ?
N1 C10 N2 112.9(2) . . ?
N1 C10 C9 124.3(2) . . ?
N2 C10 C9 122.7(2) . . ?
C8 C9 C1 117.7(3) . . ?
C8 C9 C10 120.1(2) . . ?
C1 C9 C10 122.1(3) . . ?
O2 C8 C4 120.7(3) . . ?
O2 C8 C9 115.5(2) . . ?
C4 C8 C9 123.7(3) . . ?
O1 C1 C2 121.7(3) . . ?
O1 C1 C9 118.3(2) . . ?
C2 C1 C9 120.0(3) . . ?
N2 C17 C12 105.8(2) . . ?
N2 C17 C16 132.3(3) . . ?
C12 C17 C16 121.9(3) . . ?
C17 C12 C13 120.6(3) . . ?
C17 C12 N1 109.8(2) . . ?
C13 C12 N1 129.7(3) . . ?
C22 C23 C30 118.4(3) . . ?
C22 C23 C18 120.7(3) . . ?
C30 C23 C18 120.7(3) . . ?
N2 C18 C24 110.4(2) . . ?
N2 C18 C23 111.3(2) . . ?
C24 C18 C23 115.8(2) . . ?
N2 C18 H18 106.2 . . ?
C24 C18 H18 106.2 . . ?
C23 C18 H18 106.2 . . ?
C8 C4 C3 116.4(3) . . ?
C8 C4 C5 118.6(3) . . ?
C3 C4 C5 124.9(3) . . ?
N4 C24 C29 121.7(3) . . ?
N4 C24 C18 116.9(3) . . ?
C29 C24 C18 121.5(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C11 122.5(3) . . ?
C4 C5 C11 118.9(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C24 N4 C26 117.3(3) . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C16 C17 116.7(3) . . ?
C15 C16 H16 121.7 . . ?
C17 C16 H16 121.7 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O3 C7 O2 115.7(3) . . ?
O3 C7 C6 127.5(3) . . ?
O2 C7 C6 116.8(3) . . ?
C23 C30 C19 120.4(3) . . ?
C23 C30 H30 119.8 . . ?
C19 C30 H30 119.8 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C5 C6 C7 123.5(3) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C24 C29 C28 118.9(3) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C19 C30 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C30 C19 H19 119.7 . . ?
C26 C27 C28 117.4(4) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C26 C27 124.7(4) . . ?
N4 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?

_refine_diff_density_max         0.173
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_CRSSJSP03_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1956720'
loop_
_audit_author_name
_audit_author_address
'Sunanda Dey'
;Jadavpur University
India
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H20 Cl Cu N3 O7'
_chemical_formula_weight         621.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.7997(18)
_cell_length_b                   15.054(2)
_cell_length_c                   14.475(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.113(5)
_cell_angle_gamma                90
_cell_volume                     2571.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5739
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.21

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   0.641
_exptl_transmission_factor_max   0.826
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.010
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25362
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4505
_reflns_number_gt                2311
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1169P)²+12.5085P] 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         4505
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.1151
_refine_ls_wR_factor_ref         0.2996
_refine_ls_wR_factor_gt          0.2463
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.40948(11) 0.38706(8) 0.36838(8) 0.0504(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1568(3) 0.2450(2) 0.3841(3) 0.0729(9) Uani 1 1 d . . . . .
O1 O 0.3563(6) 0.5009(4) 0.3911(4) 0.0495(17) Uani 1 1 d . . . . .
O2 O 0.3393(6) 0.4870(5) 0.7184(4) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.4328(7) 0.3531(5) 0.4945(5) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.4103(7) 0.3972(5) 0.2322(5) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.4684(7) 0.2706(5) 0.3420(5) 0.047(2) Uani 1 1 d . . . . .
O3 O 0.3201(9) 0.4718(7) 0.8687(5) 0.104(3) Uani 1 1 d . . . . .
C2 C 0.2767(9) 0.6170(6) 0.4744(7) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.259789 0.645705 0.419222 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3535(8) 0.4879(6) 0.5584(6) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.3220(8) 0.5344(7) 0.6384(6) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.3285(8) 0.5341(7) 0.4715(6) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.4041(8) 0.4033(6) 0.5640(6) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.418464 0.381219 0.622829 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4639(8) 0.2450(7) 0.2547(7) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.4830(8) 0.2696(7) 0.5038(7) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.2500(9) 0.6574(7) 0.5554(7) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.215635 0.712950 0.554554 0.070 Uiso 1 1 calc R U . . .
C24 C 0.4772(9) 0.1548(7) 0.2183(6) 0.049(3) Uani 1 1 d . . . . .
C23 C 0.3876(9) 0.4689(7) 0.1838(7) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.373183 0.522337 0.213826 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4010(10) 0.0895(7) 0.2438(8) 0.059(3) Uani 1 1 d . . . . .
H25 H 0.345475 0.102099 0.287408 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2737(9) 0.6164(7) 0.6402(7) 0.051(3) Uani 1 1 d . . . . .
C19 C 0.4341(9) 0.3189(7) 0.1927(7) 0.050(3) Uani 1 1 d . . . . .
C29 C 0.5577(10) 0.1362(8) 0.1518(7) 0.063(3) Uani 1 1 d . . . . .
H29 H 0.608624 0.179741 0.133057 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5025(9) 0.2221(7) 0.4212(7) 0.056(3) Uani 1 1 d . . . . .
C22 C 0.3850(10) 0.4652(7) 0.0869(7) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.369181 0.515599 0.052012 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5558(9) 0.1408(7) 0.4224(7) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.567816 0.109395 0.368037 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4296(10) 0.3107(7) 0.0962(7) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.441972 0.256202 0.067592 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5618(11) 0.0519(9) 0.1133(8) 0.072(4) Uani 1 1 d . . . . .
H28 H 0.616095 0.038887 0.068882 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2459(9) 0.6574(8) 0.7281(7) 0.059(3) Uani 1 1 d . . . . .
C11 C 0.3074(11) 0.5226(9) 0.8045(8) 0.073(3) Uani 1 1 d . . . . .
C10 C 0.2650(10) 0.6103(9) 0.8059(8) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.249573 0.636627 0.862631 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4063(11) 0.3853(8) 0.0453(7) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.405023 0.381532 -0.018814 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5226(10) 0.2336(8) 0.5866(8) 0.070(3) Uani 1 1 d . . . . .
H13 H 0.512328 0.264358 0.641624 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4866(12) -0.0125(9) 0.1400(10) 0.077(4) Uani 1 1 d . . . . .
H27 H 0.490266 -0.068775 0.113751 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5923(11) 0.1060(8) 0.5092(8) 0.076(4) Uani 1 1 d . . . . .
H15 H 0.627337 0.050758 0.512217 0.091 Uiso 1 1 calc R U . . .
C26 C 0.4067(11) 0.0058(8) 0.2050(8) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.355872 -0.038045 0.223222 0.079 Uiso 1 1 calc R U . . .
C9 C 0.1992(11) 0.7490(8) 0.7328(8) 0.077(4) Uani 1 1 d . . . . .
H9A H 0.123337 0.749359 0.708830 0.116 Uiso 1 1 calc R U . . .
H9B H 0.245674 0.788221 0.696751 0.116 Uiso 1 1 calc R U . . .
H9C H 0.198601 0.768714 0.795898 0.116 Uiso 1 1 calc R U . . .
C14 C 0.5755(11) 0.1542(10) 0.5871(9) 0.083(4) Uani 1 1 d . . . . .
H14 H 0.601544 0.131601 0.643056 0.099 Uiso 1 1 calc R U . . .
O5 O 0.2130(9) 0.3187(8) 0.3639(12) 0.185(7) Uani 1 1 d . . . . .
O8 O 0.0455(9) 0.2608(9) 0.4054(9) 0.145(5) Uani 1 1 d . . . . .
O6 O 0.2155(11) 0.1861(10) 0.4326(12) 0.195(8) Uani 1 1 d . . . . .
O7 O 0.142(2) 0.1993(16) 0.3050(17) 0.328(15) 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 O1 1.854(7) . ?
Cu1 N3 1.915(7) . ?
Cu1 N2 1.924(8) . ?
Cu1 N1 1.977(8) . ?
Cl1 O6 1.325(12) . ?
Cl1 O5 1.325(11) . ?
Cl1 O7 1.345(19) . ?
Cl1 O8 1.371(11) . ?
O1 C1 1.310(11) . ?
O2 C5 1.374(10) . ?
O2 C11 1.409(13) . ?
N3 C7 1.303(12) . ?
N3 C12 1.396(12) . ?
N1 C23 1.314(12) . ?
N1 C19 1.341(12) . ?
N2 C18 1.323(12) . ?
N2 C17 1.417(12) . ?
O3 C11 1.213(13) . ?
C2 C3 1.357(14) . ?
C2 C1 1.391(13) . ?
C2 H2 0.9300 . ?
C6 C5 1.403(13) . ?
C6 C7 1.409(13) . ?
C6 C1 1.467(12) . ?
C5 C4 1.361(13) . ?
C7 H7 0.9300 . ?
C18 C24 1.465(13) . ?
C18 C19 1.471(13) . ?
C12 C13 1.395(13) . ?
C12 C17 1.412(14) . ?
C3 C4 1.402(14) . ?
C3 H3 0.9300 . ?
C24 C29 1.382(14) . ?
C24 C25 1.383(14) . ?
C23 C22 1.403(13) . ?
C23 H23 0.9300 . ?
C25 C26 1.382(15) . ?
C25 H25 0.9300 . ?
C4 C8 1.453(14) . ?
C19 C20 1.404(13) . ?
C29 C28 1.387(16) . ?
C29 H29 0.9300 . ?
C17 C16 1.376(14) . ?
C22 C21 1.369(14) . ?
C22 H22 0.9300 . ?
C16 C15 1.426(14) . ?
C16 H16 0.9300 . ?
C20 C21 1.370(14) . ?
C20 H20 0.9300 . ?
C28 C27 1.369(17) . ?
C28 H28 0.9300 . ?
C8 C10 1.349(15) . ?
C8 C9 1.486(15) . ?
C11 C10 1.412(16) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C13 C14 1.348(16) . ?
C13 H13 0.9300 . ?
C27 C26 1.362(16) . ?
C27 H27 0.9300 . ?
C15 C14 1.356(17) . ?
C15 H15 0.9300 . ?
C26 H26 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14 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 Cu1 N3 97.2(3) . . ?
O1 Cu1 N2 178.1(3) . . ?
N3 Cu1 N2 84.0(3) . . ?
O1 Cu1 N1 96.2(3) . . ?
N3 Cu1 N1 166.0(4) . . ?
N2 Cu1 N1 82.6(3) . . ?
O6 Cl1 O5 114.5(8) . . ?
O6 Cl1 O7 100.1(13) . . ?
O5 Cl1 O7 107.7(16) . . ?
O6 Cl1 O8 119.8(8) . . ?
O5 Cl1 O8 112.6(8) . . ?
O7 Cl1 O8 99.2(13) . . ?
C1 O1 Cu1 126.6(6) . . ?
C5 O2 C11 120.5(9) . . ?
C7 N3 C12 124.0(8) . . ?
C7 N3 Cu1 123.0(7) . . ?
C12 N3 Cu1 113.1(6) . . ?
C23 N1 C19 122.5(9) . . ?
C23 N1 Cu1 126.4(7) . . ?
C19 N1 Cu1 111.0(6) . . ?
C18 N2 C17 129.3(9) . . ?
C18 N2 Cu1 116.2(7) . . ?
C17 N2 Cu1 114.3(7) . . ?
C3 C2 C1 122.1(10) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C5 C6 C7 121.1(9) . . ?
C5 C6 C1 114.8(9) . . ?
C7 C6 C1 124.2(8) . . ?
C4 C5 O2 121.1(9) . . ?
C4 C5 C6 125.4(9) . . ?
O2 C5 C6 113.4(9) . . ?
O1 C1 C2 118.8(9) . . ?
O1 C1 C6 122.1(9) . . ?
C2 C1 C6 119.1(9) . . ?
N3 C7 C6 126.2(8) . . ?
N3 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N2 C18 C24 127.6(9) . . ?
N2 C18 C19 111.8(9) . . ?
C24 C18 C19 120.5(9) . . ?
C13 C12 N3 125.1(10) . . ?
C13 C12 C17 118.4(10) . . ?
N3 C12 C17 116.4(8) . . ?
C2 C3 C4 120.9(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C29 C24 C25 119.4(10) . . ?
C29 C24 C18 120.8(10) . . ?
C25 C24 C18 119.4(10) . . ?
N1 C23 C22 120.3(10) . . ?
N1 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C26 C25 C24 120.5(11) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C5 C4 C3 117.8(9) . . ?
C5 C4 C8 119.9(9) . . ?
C3 C4 C8 122.3(10) . . ?
N1 C19 C20 119.6(9) . . ?
N1 C19 C18 117.1(8) . . ?
C20 C19 C18 123.3(10) . . ?
C24 C29 C28 119.3(12) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C16 C17 C12 121.0(9) . . ?
C16 C17 N2 126.7(10) . . ?
C12 C17 N2 112.2(9) . . ?
C21 C22 C23 118.1(10) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C17 C16 C15 118.4(11) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C21 C20 C19 118.0(10) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C27 C28 C29 120.8(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C10 C8 C4 118.0(11) . . ?
C10 C8 C9 120.7(11) . . ?
C4 C8 C9 121.3(10) . . ?
O3 C11 O2 113.8(12) . . ?
O3 C11 C10 128.5(12) . . ?
O2 C11 C10 117.7(10) . . ?
C8 C10 C11 122.5(11) . . ?
C8 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C22 C21 C20 121.4(10) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C14 C13 C12 120.3(11) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C26 C27 C28 120.1(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C14 C15 C16 119.4(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C27 C26 C25 119.9(12) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 C15 122.5(12) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_SDCU_a
_database_code_depnum_ccdc_archive 'CCDC 1936638'
loop_
_audit_author_name
_audit_author_address
Sunanda
;Jadavpur University
India
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 Cl3 Cu2 N3 O4'
_chemical_formula_sum            'C33 H28 Cl3 Cu2 N3 O4'
_chemical_formula_weight         764.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.634(3)
_cell_length_b                   9.5387(9)
_cell_length_c                   27.062(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.715(3)
_cell_angle_gamma                90
_cell_volume                     6479.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8088
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.79

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             5576
_exptl_transmission_factor_min   0.763
_exptl_transmission_factor_max   0.892
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38325
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5703
_reflns_number_gt                3754
_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)+(0.1202P)²+44.7980P] 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         5703
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2502
_refine_ls_wR_factor_gt          0.2151
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63920(3) 0.45045(10) 0.52492(4) 0.0461(3) Uani 1 1 d . . . . .
Cu2 Cu 0.79684(6) 0.31765(13) 0.65571(6) 0.0902(5) Uani 1 1 d . . . . .
Cl1 Cl 0.71830(14) 0.2441(3) 0.61272(12) 0.1008(10) Uani 1 1 d . . . . .
Cl3 Cl 0.87372(14) 0.3969(4) 0.69956(14) 0.1135(11) Uani 1 1 d . . . . .
O3 O 0.45959(17) 0.1529(5) 0.47226(19) 0.0434(11) Uani 1 1 d . . . . .
O2 O 0.62041(19) 0.3176(5) 0.4687(2) 0.0507(13) Uani 1 1 d . . . . .
O4 O 0.3817(2) 0.0980(6) 0.4721(2) 0.0602(15) Uani 1 1 d . . . . .
N3 N 0.5799(2) 0.4140(6) 0.5432(2) 0.0393(13) Uani 1 1 d . . . . .
N1 N 0.7079(2) 0.5082(6) 0.5247(2) 0.0430(14) Uani 1 1 d . . . . .
N2 N 0.6625(2) 0.5779(6) 0.5871(3) 0.0478(15) Uani 1 1 d . . . . .
C11 C 0.5428(3) 0.3253(7) 0.5182(3) 0.0375(15) Uani 1 1 d . . . . .
H11 H 0.515541 0.316940 0.529598 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5806(2) 0.4988(7) 0.5868(3) 0.0348(14) Uani 1 1 d . . . . .
C10 C 0.5403(2) 0.2380(7) 0.4741(3) 0.0356(15) Uani 1 1 d . . . . .
C17 C 0.6250(3) 0.5890(7) 0.6115(3) 0.0395(15) Uani 1 1 d . . . . .
C1 C 0.5786(3) 0.2375(7) 0.4518(3) 0.0409(16) Uani 1 1 d . . . . .
C25 C 0.7353(3) 0.5977(8) 0.5659(3) 0.0439(17) Uani 1 1 d . . . . .
C9 C 0.4958(3) 0.1457(7) 0.4500(3) 0.0393(15) Uani 1 1 d . . . . .
C19 C 0.7389(3) 0.7174(8) 0.6518(3) 0.0421(16) Uani 1 1 d . . . . .
C4 C 0.4891(3) 0.0538(7) 0.4084(3) 0.0410(16) Uani 1 1 d . . . . .
C8 C 0.4119(3) 0.0737(7) 0.4517(3) 0.0463(18) Uani 1 1 d . . . . .
C18 C 0.7085(3) 0.6367(8) 0.6010(3) 0.0488(18) Uani 1 1 d . . . . .
C13 C 0.5408(3) 0.5010(8) 0.6053(3) 0.0460(17) Uani 1 1 d . . . . .
H13 H 0.511339 0.442560 0.589587 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5889(3) 0.6780(8) 0.6711(3) 0.0508(19) Uani 1 1 d . . . . .
H15 H 0.591333 0.737334 0.699316 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6284(3) 0.6770(7) 0.6529(3) 0.0439(17) Uani 1 1 d . . . . .
H16 H 0.657581 0.736344 0.668716 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5283(3) 0.0571(8) 0.3872(3) 0.0503(18) Uani 1 1 d . . . . .
H3 H 0.524820 -0.001787 0.358496 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5707(3) 0.1447(8) 0.4082(3) 0.0490(18) Uani 1 1 d . . . . .
H2 H 0.595601 0.143851 0.393415 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4421(3) -0.0341(7) 0.3881(3) 0.0510(19) Uani 1 1 d . . . . .
C29 C 0.7314(3) 0.4582(8) 0.4936(3) 0.0513(19) Uani 1 1 d . . . . .
H29 H 0.713022 0.394198 0.466272 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4068(3) -0.0233(8) 0.4100(3) 0.0522(19) Uani 1 1 d . . . . .
H7 H 0.377356 -0.082574 0.397158 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7631(3) 0.6462(9) 0.6994(3) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.761839 0.548827 0.699479 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5449(3) 0.5893(8) 0.6470(3) 0.0508(19) Uani 1 1 d . . . . .
H14 H 0.518101 0.590113 0.659260 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7419(3) 0.8628(8) 0.6516(3) 0.0541(19) Uani 1 1 d . . . . .
H24 H 0.725681 0.912576 0.619258 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7814(3) 0.4984(10) 0.5010(4) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.796720 0.462203 0.478928 0.072 Uiso 1 1 calc R U . . .
C26 C 0.7850(3) 0.6430(9) 0.5742(4) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.803120 0.706931 0.601699 0.070 Uiso 1 1 calc R U . . .
O1 O 0.6061(4) 0.6420(10) 0.3712(3) 0.127(3) Uani 1 1 d . . . . .
C21 C 0.7893(3) 0.7169(11) 0.7470(4) 0.068(2) Uani 1 1 d . . . . .
H21 H 0.804787 0.667808 0.779645 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8085(3) 0.5921(10) 0.5409(4) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.842269 0.622009 0.545947 0.082 Uiso 1 1 calc R U . . .
C6 C 0.4339(3) -0.1369(9) 0.3423(4) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.405146 -0.199369 0.337986 0.101 Uiso 1 1 calc R U . . .
H6B H 0.465920 -0.190050 0.351015 0.101 Uiso 1 1 calc R U . . .
H6C H 0.425448 -0.086233 0.309092 0.101 Uiso 1 1 calc R U . . .
C23 C 0.7690(4) 0.9312(9) 0.6995(4) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.771038 1.028572 0.699729 0.090 Uiso 1 1 calc R U . . .
C22 C 0.7929(4) 0.8598(11) 0.7468(4) 0.074(3) Uani 1 1 d . . . . .
H22 H 0.811652 0.907854 0.779147 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5769(5) 0.7267(13) 0.3248(6) 0.108(4) Uani 1 1 d . . . . .
H33A H 0.591694 0.820521 0.329411 0.129 Uiso 1 1 calc R U . . .
H33B H 0.539751 0.732763 0.318391 0.129 Uiso 1 1 calc R U . . .
C30 C 0.6141(6) 0.5059(14) 0.3547(5) 0.117(5) Uani 1 1 d . . . . .
H30A H 0.651829 0.485871 0.367981 0.141 Uiso 1 1 calc R U . . .
H30B H 0.597894 0.435667 0.368876 0.141 Uiso 1 1 calc R U . . .
C31 C 0.5905(7) 0.5049(16) 0.2986(6) 0.132(5) Uani 1 1 d . . . . .
H31A H 0.556427 0.457078 0.285512 0.159 Uiso 1 1 calc R U . . .
H31B H 0.613061 0.456246 0.284719 0.159 Uiso 1 1 calc R U . . .
C32 C 0.5828(7) 0.6539(17) 0.2797(6) 0.138(6) Uani 1 1 d . . . . .
H32A H 0.613412 0.688434 0.274555 0.165 Uiso 1 1 calc R U . . .
H32B H 0.551120 0.664427 0.245928 0.165 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5858(2) 0.6500(7) 0.4631(3) 0.195(2) 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 O2 1.878(5) . ?
Cu1 N3 1.931(5) . ?
Cu1 N2 1.954(6) . ?
Cu1 N1 1.979(5) . ?
Cu1 Cl2 2.556(7) . ?
Cu2 Cl3 2.094(4) . ?
Cu2 Cl1 2.108(4) . ?
O3 C9 1.368(8) . ?
O3 C8 1.415(8) . ?
O2 C1 1.298(8) . ?
O4 C8 1.201(9) . ?
N3 C11 1.281(8) . ?
N3 C12 1.424(8) . ?
N1 C29 1.347(9) . ?
N1 C25 1.356(9) . ?
N2 C18 1.294(9) . ?
N2 C17 1.446(9) . ?
C11 C10 1.432(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(9) . ?
C12 C17 1.418(9) . ?
C10 C1 1.422(9) . ?
C10 C9 1.429(9) . ?
C17 C16 1.372(9) . ?
C1 C2 1.417(10) . ?
C25 C26 1.367(10) . ?
C25 C18 1.475(10) . ?
C9 C4 1.377(10) . ?
C19 C20 1.358(11) . ?
C19 C24 1.390(10) . ?
C19 C18 1.492(10) . ?
C4 C3 1.424(10) . ?
C4 C5 1.448(10) . ?
C8 C7 1.421(11) . ?
C13 C14 1.373(10) . ?
C13 H13 0.9300 . ?
C15 C16 1.373(10) . ?
C15 C14 1.399(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C3 C2 1.355(10) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C5 C7 1.339(11) . ?
C5 C6 1.521(11) . ?
C29 C28 1.365(10) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
C20 C21 1.363(12) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C24 C23 1.362(12) . ?
C24 H24 0.9300 . ?
C28 C27 1.359(12) . ?
C28 H28 0.9300 . ?
C26 C27 1.399(12) . ?
C26 H26 0.9300 . ?
O1 C30 1.420(14) . ?
O1 C33 1.426(14) . ?
C21 C22 1.367(13) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 C22 1.354(13) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C33 C32 1.471(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C30 C31 1.378(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.496(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N3 96.2(2) . . ?
O2 Cu1 N2 175.6(3) . . ?
N3 Cu1 N2 84.3(2) . . ?
O2 Cu1 N1 97.2(2) . . ?
N3 Cu1 N1 165.7(2) . . ?
N2 Cu1 N1 81.9(2) . . ?
O2 Cu1 Cl2 94.8(2) . . ?
N3 Cu1 Cl2 89.0(2) . . ?
N2 Cu1 Cl2 89.6(2) . . ?
N1 Cu1 Cl2 94.7(2) . . ?
Cl3 Cu2 Cl1 177.83(15) . . ?
C9 O3 C8 122.2(6) . . ?
C1 O2 Cu1 125.9(4) . . ?
C11 N3 C12 122.9(6) . . ?
C11 N3 Cu1 124.1(5) . . ?
C12 N3 Cu1 113.0(4) . . ?
C29 N1 C25 119.1(6) . . ?
C29 N1 Cu1 128.1(5) . . ?
C25 N1 Cu1 112.3(4) . . ?
C18 N2 C17 129.8(6) . . ?
C18 N2 Cu1 116.7(5) . . ?
C17 N2 Cu1 113.5(4) . . ?
N3 C11 C10 125.0(6) . . ?
N3 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
C13 C12 C17 118.7(6) . . ?
C13 C12 N3 124.8(6) . . ?
C17 C12 N3 116.5(5) . . ?
C1 C10 C11 124.7(6) . . ?
C1 C10 C9 117.1(6) . . ?
C11 C10 C9 118.2(6) . . ?
C16 C17 C12 120.5(6) . . ?
C16 C17 N2 126.9(6) . . ?
C12 C17 N2 112.5(6) . . ?
O2 C1 C2 117.8(6) . . ?
O2 C1 C10 124.0(6) . . ?
C2 C1 C10 118.2(6) . . ?
N1 C25 C26 120.8(7) . . ?
N1 C25 C18 115.5(6) . . ?
C26 C25 C18 123.7(7) . . ?
O3 C9 C4 121.2(6) . . ?
O3 C9 C10 114.6(6) . . ?
C4 C9 C10 124.2(6) . . ?
C20 C19 C24 119.8(7) . . ?
C20 C19 C18 118.7(7) . . ?
C24 C19 C18 121.5(7) . . ?
C9 C4 C3 116.8(6) . . ?
C9 C4 C5 118.2(6) . . ?
C3 C4 C5 125.0(7) . . ?
O4 C8 O3 115.3(7) . . ?
O4 C8 C7 129.3(7) . . ?
O3 C8 C7 115.3(7) . . ?
N2 C18 C25 113.6(6) . . ?
N2 C18 C19 126.7(7) . . ?
C25 C18 C19 118.9(6) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C16 C15 C14 119.7(7) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C2 C1 122.7(7) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C7 C5 C4 119.4(7) . . ?
C7 C5 C6 121.4(7) . . ?
C4 C5 C6 119.1(7) . . ?
N1 C29 C28 122.2(7) . . ?
N1 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C5 C7 C8 123.5(7) . . ?
C5 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C23 C24 C19 119.0(8) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
C27 C28 C29 119.2(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C25 C26 C27 119.3(8) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C30 O1 C33 110.1(9) . . ?
C20 C21 C22 120.0(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C28 C27 C26 119.4(8) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C22 C21 119.9(9) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O1 C33 C32 104.3(10) . . ?
O1 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
O1 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C31 C30 O1 106.8(11) . . ?
C31 C30 H30A 110.4 . . ?
O1 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
O1 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C30 C31 C32 107.7(12) . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 102.3(11) . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?

_refine_diff_density_max         1.762
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.114

