# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1914712'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-10-02 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 H34 Cl2 Cu2 N4 O7'
_chemical_formula_weight         748.58

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                   9.270(3)
_cell_length_b                   10.612(3)
_cell_length_c                   17.420(7)
_cell_angle_alpha                86.182(8)
_cell_angle_beta                 76.130(9)
_cell_angle_gamma                66.631(5)
_cell_volume                     1526.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6907
_cell_measurement_theta_min      2.380
_cell_measurement_theta_max      27.676

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30201
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6907
_reflns_number_gt                4443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1776P)²+3.7193P] 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         6907
_refine_ls_number_parameters     403
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2817
_refine_ls_wR_factor_gt          0.2335
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 0.27075(11) 0.01930(10) 0.43749(5) 0.0468(3) Uani 1 1 d . . . . .
Cu2 Cu 0.27454(10) 0.41286(8) 0.03727(5) 0.0415(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65581(18) 0.0888(2) 0.19430(10) 0.0471(5) Uani 1 1 d . . . . .
Cl2 Cl -0.09852(17) 0.25769(18) 0.25148(10) 0.0420(4) Uani 1 1 d . . . . .
N1 N 0.2861(6) -0.0430(6) 0.5423(3) 0.0456(14) Uani 1 1 d D . . . .
N2 N 0.2975(6) -0.1779(6) 0.4191(3) 0.0427(13) Uani 1 1 d . . . . .
N3 N 0.3052(6) 0.2855(5) -0.0556(3) 0.0366(12) Uani 1 1 d . . . . .
N4 N 0.2900(6) 0.5283(6) -0.0491(3) 0.0413(13) Uani 1 1 d D U . . .
O1 O 0.2312(7) 0.2019(6) 0.4619(3) 0.0578(14) Uani 1 1 d . . . . .
O2 O 0.2320(7) 0.5408(5) 0.1186(3) 0.0533(13) Uani 1 1 d . . . . .
O3 O 0.4347(5) 0.0282(5) 0.3310(3) 0.0437(11) Uani 1 1 d . . . . .
O4 O 0.1206(5) 0.0952(5) 0.3541(3) 0.0438(11) Uani 1 1 d . . . . .
O5 O 0.4353(5) 0.2624(5) 0.0954(3) 0.0401(11) Uani 1 1 d . . . . .
O6 O 0.1217(5) 0.3299(5) 0.1176(3) 0.0408(11) Uani 1 1 d . . . . .
C1 C 0.1048(5) 0.2197(6) 0.2390(3) 0.0269(11) Uani 1 1 d . . . . .
C2 C 0.1845(7) 0.1370(6) 0.2932(4) 0.0316(12) Uani 1 1 d . . . . .
C3 C 0.3685(7) 0.0956(6) 0.2788(3) 0.0317(12) Uani 1 1 d . . . . .
C4 C 0.4504(7) 0.1344(6) 0.2095(4) 0.0331(13) Uani 1 1 d . . . . .
C5 C 0.3698(6) 0.2186(6) 0.1556(3) 0.0282(12) Uani 1 1 d . . . . .
C6 C 0.1862(7) 0.2600(6) 0.1695(3) 0.0303(12) Uani 1 1 d . . . . .
C7 C 0.1985(7) 0.6726(7) 0.1122(4) 0.0380(14) Uani 1 1 d . . . . .
C8 C 0.1436(9) 0.7574(8) 0.1796(5) 0.0502(17) Uani 1 1 d . . . . .
H8 H 0.134981 0.717708 0.228848 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1028(10) 0.8926(8) 0.1769(5) 0.0560(19) Uani 1 1 d . . . . .
H9 H 0.066649 0.944300 0.223826 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1130(11) 0.9563(9) 0.1067(6) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.080613 1.051168 0.105300 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1716(10) 0.8785(8) 0.0381(5) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.184455 0.920748 -0.010125 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2632(8) 0.6644(8) -0.0361(4) 0.0439(16) Uani 1 1 d . . . . .
H12 H 0.280083 0.714141 -0.080879 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3293(13) 0.4819(9) -0.1252(5) 0.072(2) Uani 1 1 d D U . . .
H13A H 0.408172 0.513747 -0.157617 0.086 Uiso 1 1 calc R U . . .
H13B H 0.234204 0.514192 -0.146901 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3977(11) 0.3302(10) -0.1225(5) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.396039 0.291444 -0.171032 0.076 Uiso 1 1 calc R U . . .
H14B H 0.509116 0.297696 -0.118423 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3960(14) 0.1418(10) -0.0447(6) 0.084(3) Uani 1 1 d . . . . .
H15A H 0.340186 0.112054 0.001987 0.125 Uiso 1 1 calc R U . . .
H15B H 0.501222 0.129215 -0.038886 0.125 Uiso 1 1 calc R U . . .
H15C H 0.406790 0.088830 -0.089811 0.125 Uiso 1 1 calc R U . . .
C16 C 0.1477(10) 0.3014(12) -0.0657(6) 0.081(3) Uani 1 1 d . . . . .
H16A H 0.161559 0.246471 -0.110664 0.122 Uiso 1 1 calc R U . . .
H16B H 0.086465 0.396101 -0.074057 0.122 Uiso 1 1 calc R U . . .
H16C H 0.091231 0.271963 -0.019176 0.122 Uiso 1 1 calc R U . . .
C17 C 0.2082(8) 0.2570(8) 0.5322(4) 0.0443(16) Uani 1 1 d . . . . .
C18 C 0.1660(10) 0.3990(9) 0.5382(6) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.156484 0.450692 0.493026 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1384(12) 0.4639(10) 0.6095(6) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.110858 0.558109 0.611704 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1513(12) 0.3905(11) 0.6769(6) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.131074 0.434939 0.724943 0.095 Uiso 1 1 calc R U . . .
C21 C 0.1934(10) 0.2535(10) 0.6735(5) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.203160 0.204049 0.719390 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2232(8) 0.1833(8) 0.6011(4) 0.0428(16) Uani 1 1 d . . . . .
C23 C 0.2671(8) 0.0384(8) 0.6022(4) 0.0477(18) Uani 1 1 d . . . . .
H23 H 0.284301 -0.003749 0.649642 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3235(13) -0.1799(11) 0.5566(5) 0.085(3) Uani 1 1 d D . . . .
H24A H 0.227760 -0.194460 0.584579 0.101 Uiso 1 1 calc R U . . .
H24B H 0.403208 -0.213217 0.588469 0.101 Uiso 1 1 calc R U . . .
C25 C 0.3925(10) -0.2557(10) 0.4744(5) 0.064(2) Uani 1 1 d . . . . .
H25A H 0.504014 -0.266604 0.454741 0.077 Uiso 1 1 calc R U . . .
H25B H 0.389745 -0.346392 0.479409 0.077 Uiso 1 1 calc R U . . .
C26 C 0.1366(9) -0.1835(10) 0.4381(6) 0.069(2) Uani 1 1 d . . . . .
H26A H 0.082208 -0.149741 0.491470 0.103 Uiso 1 1 calc R U . . .
H26B H 0.148053 -0.276672 0.432972 0.103 Uiso 1 1 calc R U . . .
H26C H 0.074503 -0.127562 0.402429 0.103 Uiso 1 1 calc R U . . .
C27 C 0.3828(12) -0.2344(11) 0.3368(5) 0.073(3) Uani 1 1 d . . . . .
H27A H 0.487690 -0.230750 0.323863 0.110 Uiso 1 1 calc R U . . .
H27B H 0.321145 -0.180872 0.300356 0.110 Uiso 1 1 calc R U . . .
H27C H 0.394424 -0.328043 0.333384 0.110 Uiso 1 1 calc R U . . .
C28 C 0.2124(8) 0.7372(7) 0.0389(4) 0.0408(15) Uani 1 1 d . . . . .
C30 C 0.3136(16) 0.4310(13) 0.3211(7) 0.105(4) Uani 1 1 d D U . . .
H30A H 0.395025 0.366202 0.345279 0.158 Uiso 1 1 calc R U . . .
H30B H 0.245330 0.388948 0.310857 0.158 Uiso 1 1 calc R U . . .
H30C H 0.249819 0.509736 0.356075 0.158 Uiso 1 1 calc R U . . .
O8 O 0.3849(17) 0.4706(14) 0.2525(8) 0.179(5) Uani 1 1 d D U . . .
H8A H 0.369145 0.438344 0.215340 0.269 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 1.882(6) . ?
Cu1 N1 1.918(5) . ?
Cu1 N2 2.045(6) . ?
Cu1 O3 2.121(4) . ?
Cu1 O4 2.149(4) . ?
Cu2 O2 1.890(5) . ?
Cu2 N4 1.891(5) . ?
Cu2 N3 2.071(5) . ?
Cu2 O5 2.102(4) . ?
Cu2 O6 2.149(4) . ?
Cl1 C4 1.725(6) . ?
Cl2 C1 1.724(5) . ?
N1 C23 1.334(10) . ?
N1 C24 1.373(11) . ?
N2 C25 1.453(10) . ?
N2 C26 1.473(8) . ?
N2 C27 1.494(10) . ?
N3 C14 1.446(10) . ?
N3 C15 1.445(11) . ?
N3 C16 1.455(9) . ?
N4 C13 1.358(10) . ?
N4 C12 1.390(9) . ?
O1 C17 1.326(9) . ?
O2 C7 1.309(8) . ?
O3 C3 1.244(7) . ?
O4 C2 1.233(7) . ?
O5 C5 1.240(7) . ?
O6 C6 1.242(7) . ?
C1 C2 1.385(8) . ?
C1 C6 1.402(8) . ?
C2 C3 1.543(7) . ?
C3 C4 1.395(8) . ?
C4 C5 1.390(8) . ?
C5 C6 1.540(7) . ?
C7 C8 1.393(10) . ?
C7 C28 1.411(10) . ?
C8 C9 1.331(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(12) . ?
C10 H10 0.9300 . ?
C11 C28 1.393(10) . ?
C11 H11 0.9300 . ?
C12 C28 1.440(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.480(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.393(10) . ?
C17 C18 1.403(12) . ?
C18 C19 1.379(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.349(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.419(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.427(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.554(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 O8 1.347(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O8 H8A 0.8200 . ?

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 N1 94.5(3) . . ?
O1 Cu1 N2 175.1(2) . . ?
N1 Cu1 N2 82.6(3) . . ?
O1 Cu1 O3 88.9(2) . . ?
N1 Cu1 O3 136.1(2) . . ?
N2 Cu1 O3 95.9(2) . . ?
O1 Cu1 O4 88.7(2) . . ?
N1 Cu1 O4 147.3(2) . . ?
N2 Cu1 O4 91.6(2) . . ?
O3 Cu1 O4 76.42(16) . . ?
O2 Cu2 N4 97.5(2) . . ?
O2 Cu2 N3 175.1(2) . . ?
N4 Cu2 N3 79.3(2) . . ?
O2 Cu2 O5 88.8(2) . . ?
N4 Cu2 O5 136.72(19) . . ?
N3 Cu2 O5 96.1(2) . . ?
O2 Cu2 O6 87.9(2) . . ?
N4 Cu2 O6 145.9(2) . . ?
N3 Cu2 O6 92.6(2) . . ?
O5 Cu2 O6 76.74(15) . . ?
C23 N1 C24 117.4(6) . . ?
C23 N1 Cu1 123.8(5) . . ?
C24 N1 Cu1 118.7(5) . . ?
C25 N2 C26 111.2(6) . . ?
C25 N2 C27 109.9(7) . . ?
C26 N2 C27 109.0(7) . . ?
C25 N2 Cu1 103.6(5) . . ?
C26 N2 Cu1 108.8(5) . . ?
C27 N2 Cu1 114.4(5) . . ?
C14 N3 C15 108.3(7) . . ?
C14 N3 C16 113.2(7) . . ?
C15 N3 C16 108.4(7) . . ?
C14 N3 Cu2 104.0(5) . . ?
C15 N3 Cu2 113.7(5) . . ?
C16 N3 Cu2 109.3(5) . . ?
C13 N4 C12 117.8(6) . . ?
C13 N4 Cu2 121.9(5) . . ?
C12 N4 Cu2 120.3(5) . . ?
C17 O1 Cu1 127.7(5) . . ?
C7 O2 Cu2 127.4(5) . . ?
C3 O3 Cu1 114.1(4) . . ?
C2 O4 Cu1 113.8(4) . . ?
C5 O5 Cu2 114.8(4) . . ?
C6 O6 Cu2 113.2(3) . . ?
C2 C1 C6 122.5(4) . . ?
C2 C1 Cl2 118.6(4) . . ?
C6 C1 Cl2 118.5(4) . . ?
O4 C2 C1 125.6(5) . . ?
O4 C2 C3 116.0(5) . . ?
C1 C2 C3 118.4(5) . . ?
O3 C3 C4 124.0(5) . . ?
O3 C3 C2 116.7(5) . . ?
C4 C3 C2 119.3(5) . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 Cl1 118.8(4) . . ?
C3 C4 Cl1 118.9(4) . . ?
O5 C5 C4 124.8(5) . . ?
O5 C5 C6 116.5(5) . . ?
C4 C5 C6 118.8(5) . . ?
O6 C6 C1 125.2(5) . . ?
O6 C6 C5 116.0(5) . . ?
C1 C6 C5 118.7(5) . . ?
O2 C7 C8 120.3(6) . . ?
O2 C7 C28 123.4(6) . . ?
C8 C7 C28 116.3(6) . . ?
C9 C8 C7 123.1(8) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 121.1(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C28 121.4(8) . . ?
C10 C11 H11 119.3 . . ?
C28 C11 H11 119.3 . . ?
N4 C12 C28 127.5(6) . . ?
N4 C12 H12 116.3 . . ?
C28 C12 H12 116.3 . . ?
N4 C13 C14 105.9(7) . . ?
N4 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
N4 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N3 C14 C13 110.3(7) . . ?
N3 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C22 124.5(7) . . ?
O1 C17 C18 118.3(7) . . ?
C22 C17 C18 117.3(7) . . ?
C19 C18 C17 121.6(8) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.5(10) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.7(9) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 119.6(7) . . ?
C17 C22 C23 122.4(7) . . ?
C21 C22 C23 118.0(7) . . ?
N1 C23 C22 126.7(6) . . ?
N1 C23 H23 116.6 . . ?
C22 C23 H23 116.6 . . ?
N1 C24 C25 106.3(7) . . ?
N1 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
N1 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
N2 C25 C24 110.0(7) . . ?
N2 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
N2 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C28 C7 119.2(7) . . ?
C11 C28 C12 117.8(7) . . ?
C7 C28 C12 123.0(6) . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 O8 H8A 109.5 . . ?

_refine_diff_density_max         2.952
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1914715'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-10-02 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            'C28 H30 Cl2 Cu2 N4 O6'
_chemical_formula_weight         716.54

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/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                   9.1624(14)
_cell_length_b                   22.440(3)
_cell_length_c                   14.897(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.832(3)
_cell_angle_gamma                90
_cell_volume                     3041.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5576
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      25.466

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20865
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         25.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5576
_reflns_number_gt                3558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0111P)²+11.8838P] 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         5576
_refine_ls_number_parameters     405
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57331(7) 0.87034(3) 0.64664(4) 0.03985(19) Uani 1 1 d . . . . .
Cu2 Cu 0.05831(7) 0.62556(3) 0.38465(4) 0.0413(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43255(18) 0.77932(7) 0.32756(9) 0.0544(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2455(2) 0.70273(8) 0.70632(9) 0.0690(5) Uani 1 1 d . . . . .
N1 N 0.6660(5) 0.9481(2) 0.6497(3) 0.0383(11) Uani 1 1 d . . . . .
N2 N 0.7744(5) 0.8363(2) 0.6846(3) 0.0420(11) Uani 1 1 d . . . . .
H2 H 0.766012 0.809956 0.736238 0.050 Uiso 1 1 calc R U . . .
N4 N -0.0849(5) 0.5611(2) 0.3704(3) 0.0442(12) Uani 1 1 d . . . . .
O1 O 0.2012(4) 0.69213(16) 0.3648(2) 0.0435(10) Uani 1 1 d . . . . .
O2 O 0.1215(4) 0.66350(16) 0.5241(2) 0.0471(10) Uani 1 1 d . . . . .
O3 O 0.2160(4) 0.57323(18) 0.3999(3) 0.0604(12) Uani 1 1 d . . . . .
O4 O 0.5428(4) 0.82496(16) 0.5093(2) 0.0493(10) Uani 1 1 d . . . . .
O5 O 0.4762(4) 0.79123(15) 0.6696(2) 0.0426(9) Uani 1 1 d . . . . .
O6 O 0.3847(4) 0.90225(18) 0.6272(3) 0.0644(13) Uani 1 1 d . . . . .
C1 C 0.4062(6) 0.7667(2) 0.6008(3) 0.0337(12) Uani 1 1 d . . . . .
C2 C 0.4488(6) 0.7857(2) 0.5087(3) 0.0378(13) Uani 1 1 d . . . . .
C3 C 0.3789(6) 0.7581(2) 0.4307(3) 0.0362(13) Uani 1 1 d . . . . .
C4 C 0.2715(6) 0.7167(2) 0.4334(3) 0.0333(12) Uani 1 1 d . . . . .
C5 C 0.2241(6) 0.6988(2) 0.5254(3) 0.0360(13) Uani 1 1 d . . . . .
C6 C 0.3010(7) 0.7243(2) 0.6039(3) 0.0424(14) Uani 1 1 d . . . . .
C7 C 0.2149(7) 0.5157(3) 0.3906(4) 0.0469(15) Uani 1 1 d . . . . .
C8 C 0.3515(8) 0.4867(3) 0.3967(4) 0.0632(18) Uani 1 1 d . . . . .
H8 H 0.436861 0.509188 0.408924 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3632(9) 0.4267(3) 0.3852(5) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.455574 0.409052 0.388666 0.088 Uiso 1 1 calc R U . . .
C10 C 0.2397(10) 0.3921(3) 0.3686(5) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.247179 0.351206 0.360308 0.091 Uiso 1 1 calc R U . . .
C11 C 0.1050(8) 0.4190(3) 0.3644(4) 0.0618(18) Uani 1 1 d . . . . .
H11 H 0.021212 0.395436 0.354019 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0882(7) 0.4804(2) 0.3750(3) 0.0421(14) Uani 1 1 d . . . . .
C13 C -0.0615(7) 0.5047(3) 0.3684(3) 0.0413(14) Uani 1 1 d . . . . .
C14 C -0.1897(7) 0.4622(3) 0.3613(5) 0.0647(19) Uani 1 1 d . . . . .
H14A H -0.271274 0.480875 0.384990 0.097 Uiso 1 1 calc R U . . .
H14B H -0.162161 0.426824 0.395270 0.097 Uiso 1 1 calc R U . . .
H14C H -0.217220 0.451976 0.299004 0.097 Uiso 1 1 calc R U . . .
C15A C -0.2342(7) 0.5864(3) 0.3619(5) 0.0585(17) Uani 0.407(14) 1 d . . P A 1
H15A H -0.277189 0.584978 0.299166 0.070 Uiso 0.407(14) 1 calc R U P A 1
H15B H -0.295561 0.562972 0.397331 0.070 Uiso 0.407(14) 1 calc R U P A 1
C16A C -0.2285(18) 0.6471(9) 0.3931(15) 0.076(7) Uani 0.407(14) 1 d . U P A 1
H16A H -0.208682 0.647638 0.458566 0.092 Uiso 0.407(14) 1 calc R U P A 1
H16B H -0.322917 0.665997 0.376210 0.092 Uiso 0.407(14) 1 calc R U P A 1
C17A C -0.107(6) 0.7412(16) 0.408(4) 0.083(12) Uani 0.407(14) 1 d . U P A 1
H17A H -0.201913 0.759936 0.398097 0.124 Uiso 0.407(14) 1 calc R U P A 1
H17B H -0.034473 0.767239 0.388040 0.124 Uiso 0.407(14) 1 calc R U P A 1
H17C H -0.083054 0.732946 0.471234 0.124 Uiso 0.407(14) 1 calc R U P A 1
N3A N -0.1108(5) 0.6813(2) 0.3533(3) 0.0470(12) Uani 0.407(14) 1 d . . P A 1
H3A H -0.133505 0.687341 0.287940 0.056 Uiso 0.407(14) 1 calc R U P A 1
C15B C -0.2342(7) 0.5864(3) 0.3619(5) 0.0585(17) Uani 0.593(14) 1 d . . P A 2
H15C H -0.263011 0.593178 0.421613 0.070 Uiso 0.593(14) 1 calc R U P A 2
H15D H -0.302817 0.558141 0.330796 0.070 Uiso 0.593(14) 1 calc R U P A 2
C16B C -0.2416(11) 0.6456(4) 0.3090(8) 0.051(4) Uani 0.593(14) 1 d . U P A 2
H16C H -0.233256 0.638678 0.245549 0.061 Uiso 0.593(14) 1 calc R U P A 2
H16D H -0.333121 0.666258 0.314291 0.061 Uiso 0.593(14) 1 calc R U P A 2
C17B C -0.149(3) 0.7206(10) 0.419(2) 0.066(6) Uani 0.593(14) 1 d . U P A 2
H17D H -0.238839 0.740558 0.396897 0.098 Uiso 0.593(14) 1 calc R U P A 2
H17E H -0.072174 0.749449 0.432239 0.098 Uiso 0.593(14) 1 calc R U P A 2
H17F H -0.162391 0.698823 0.472791 0.098 Uiso 0.593(14) 1 calc R U P A 2
N3B N -0.1108(5) 0.6813(2) 0.3533(3) 0.0470(12) Uani 0.593(14) 1 d . . P A 2
H3B H -0.081187 0.706696 0.305059 0.056 Uiso 0.593(14) 1 calc R U P A 2
C18 C 0.3474(6) 0.9580(3) 0.6208(4) 0.0447(14) Uani 1 1 d . . . . .
C19 C 0.1957(7) 0.9710(3) 0.6085(4) 0.0625(18) Uani 1 1 d . . . . .
H19 H 0.129012 0.939588 0.605748 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1438(7) 1.0272(3) 0.6006(5) 0.0646(19) Uani 1 1 d . . . . .
H20 H 0.042873 1.033875 0.592448 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2386(8) 1.0747(3) 0.6046(4) 0.0634(18) Uani 1 1 d . . . . .
H21 H 0.202937 1.113556 0.600506 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3864(7) 1.0640(3) 0.6145(4) 0.0496(15) Uani 1 1 d . . . . .
H22 H 0.450324 1.096214 0.615634 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4457(6) 1.0065(2) 0.6232(3) 0.0343(12) Uani 1 1 d . . . . .
C24 C 0.6058(6) 0.9997(2) 0.6335(3) 0.0355(12) Uani 1 1 d . . . . .
C25 C 0.6973(6) 1.0542(2) 0.6236(4) 0.0574(17) Uani 1 1 d . . . . .
H25A H 0.721272 1.072633 0.681693 0.086 Uiso 1 1 calc R U . . .
H25B H 0.642938 1.081805 0.583256 0.086 Uiso 1 1 calc R U . . .
H25C H 0.786132 1.043139 0.599656 0.086 Uiso 1 1 calc R U . . .
C26 C 0.8265(6) 0.9420(3) 0.6621(4) 0.0507(16) Uani 1 1 d . . . . .
H26A H 0.871230 0.976809 0.692479 0.061 Uiso 1 1 calc R U . . .
H26B H 0.863132 0.938140 0.603873 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8638(6) 0.8871(3) 0.7182(4) 0.0527(16) Uani 1 1 d . . . . .
H27A H 0.966879 0.877547 0.717289 0.063 Uiso 1 1 calc R U . . .
H27B H 0.848189 0.895043 0.780339 0.063 Uiso 1 1 calc R U . . .
C28 C 0.8377(8) 0.8010(3) 0.6163(4) 0.077(2) Uani 1 1 d . . . . .
H28A H 0.845048 0.825163 0.563816 0.116 Uiso 1 1 calc R U . . .
H28B H 0.775756 0.767290 0.599782 0.116 Uiso 1 1 calc R U . . .
H28C H 0.933757 0.787438 0.640378 0.116 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 O6 1.861(4) . ?
Cu1 N1 1.940(4) . ?
Cu1 N2 2.013(4) . ?
Cu1 O5 2.033(3) . ?
Cu1 O4 2.273(4) . ?
Cu2 O3 1.855(4) . ?
Cu2 N4 1.947(5) . ?
Cu2 N3B 2.003(5) . ?
Cu2 N3A 2.003(5) . ?
Cu2 O1 2.031(3) . ?
Cu2 O2 2.256(3) . ?
Cl1 C3 1.734(5) . ?
Cl2 C6 1.734(5) . ?
N1 C24 1.291(6) . ?
N1 C26 1.467(7) . ?
N2 C27 1.458(7) . ?
N2 C28 1.462(7) . ?
N2 H2 0.9800 . ?
N4 C13 1.285(7) . ?
N4 C15B 1.472(7) . ?
N4 C15A 1.472(7) . ?
O1 C4 1.267(6) . ?
O2 C5 1.228(6) . ?
O3 C7 1.299(7) . ?
O4 C2 1.232(6) . ?
O5 C1 1.267(6) . ?
O6 C18 1.297(6) . ?
C1 C6 1.360(7) . ?
C1 C2 1.531(7) . ?
C2 C3 1.403(7) . ?
C3 C4 1.358(7) . ?
C4 C5 1.540(7) . ?
C5 C6 1.411(7) . ?
C7 C12 1.402(8) . ?
C7 C8 1.404(8) . ?
C8 C9 1.364(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.468(8) . ?
C13 C14 1.506(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15A C16A 1.44(2) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A N3A 1.503(18) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A N3A 1.57(4) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
N3A H3A 0.9800 . ?
C15B C16B 1.542(11) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B N3B 1.525(11) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B N3B 1.39(3) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
N3B H3B 0.9800 . ?
C18 C19 1.410(8) . ?
C18 C23 1.412(7) . ?
C19 C20 1.350(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.398(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.465(7) . ?
C24 C25 1.500(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.504(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
O6 Cu1 N1 93.04(18) . . ?
O6 Cu1 N2 172.70(19) . . ?
N1 Cu1 N2 87.24(19) . . ?
O6 Cu1 O5 86.87(16) . . ?
N1 Cu1 O5 168.91(16) . . ?
N2 Cu1 O5 91.45(17) . . ?
O6 Cu1 O4 91.13(18) . . ?
N1 Cu1 O4 115.51(15) . . ?
N2 Cu1 O4 95.34(16) . . ?
O5 Cu1 O4 75.57(13) . . ?
O3 Cu2 N4 92.78(19) . . ?
O3 Cu2 N3B 173.59(19) . . ?
N4 Cu2 N3B 86.9(2) . . ?
O3 Cu2 N3A 173.59(19) . . ?
N4 Cu2 N3A 86.9(2) . . ?
O3 Cu2 O1 88.69(17) . . ?
N4 Cu2 O1 165.47(16) . . ?
N3B Cu2 O1 90.05(18) . . ?
N3A Cu2 O1 90.05(18) . . ?
O3 Cu2 O2 90.86(17) . . ?
N4 Cu2 O2 118.45(16) . . ?
N3B Cu2 O2 94.94(17) . . ?
N3A Cu2 O2 94.94(17) . . ?
O1 Cu2 O2 75.95(13) . . ?
C24 N1 C26 120.5(5) . . ?
C24 N1 Cu1 128.8(4) . . ?
C26 N1 Cu1 110.3(4) . . ?
C27 N2 C28 114.1(5) . . ?
C27 N2 Cu1 104.9(3) . . ?
C28 N2 Cu1 115.8(4) . . ?
C27 N2 H2 107.2 . . ?
C28 N2 H2 107.2 . . ?
Cu1 N2 H2 107.2 . . ?
C13 N4 C15B 122.2(5) . . ?
C13 N4 C15A 122.2(5) . . ?
C13 N4 Cu2 128.4(4) . . ?
C15B N4 Cu2 109.3(4) . . ?
C15A N4 Cu2 109.3(4) . . ?
C4 O1 Cu2 118.5(3) . . ?
C5 O2 Cu2 111.8(3) . . ?
C7 O3 Cu2 128.3(4) . . ?
C2 O4 Cu1 109.7(3) . . ?
C1 O5 Cu1 115.6(3) . . ?
C18 O6 Cu1 127.9(4) . . ?
O5 C1 C6 124.7(5) . . ?
O5 C1 C2 116.5(4) . . ?
C6 C1 C2 118.8(4) . . ?
O4 C2 C3 124.8(5) . . ?
O4 C2 C1 116.4(4) . . ?
C3 C2 C1 118.7(5) . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 Cl1 119.8(4) . . ?
C2 C3 Cl1 117.6(4) . . ?
O1 C4 C3 125.1(4) . . ?
O1 C4 C5 115.8(4) . . ?
C3 C4 C5 119.1(4) . . ?
O2 C5 C6 125.5(5) . . ?
O2 C5 C4 116.7(4) . . ?
C6 C5 C4 117.8(4) . . ?
C1 C6 C5 122.8(5) . . ?
C1 C6 Cl2 120.5(4) . . ?
C5 C6 Cl2 116.5(4) . . ?
O3 C7 C12 125.1(6) . . ?
O3 C7 C8 117.3(6) . . ?
C12 C7 C8 117.7(6) . . ?
C9 C8 C7 122.1(7) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 122.7(7) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C7 118.4(6) . . ?
C11 C12 C13 118.3(5) . . ?
C7 C12 C13 123.4(5) . . ?
N4 C13 C12 121.5(5) . . ?
N4 C13 C14 119.6(6) . . ?
C12 C13 C14 118.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16A C15A N4 109.8(8) . . ?
C16A C15A H15A 109.7 . . ?
N4 C15A H15A 109.7 . . ?
C16A C15A H15B 109.7 . . ?
N4 C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
C15A C16A N3A 110.9(13) . . ?
C15A C16A H16A 109.5 . . ?
N3A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 108.1 . . ?
N3A C17A H17A 109.5 . . ?
N3A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N3A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A N3A C17A 101.8(19) . . ?
C16A N3A Cu2 99.2(7) . . ?
C17A N3A Cu2 116(2) . . ?
C16A N3A H3A 112.7 . . ?
C17A N3A H3A 112.7 . . ?
Cu2 N3A H3A 112.7 . . ?
N4 C15B C16B 111.1(6) . . ?
N4 C15B H15C 109.4 . . ?
C16B C15B H15C 109.4 . . ?
N4 C15B H15D 109.4 . . ?
C16B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
N3B C16B C15B 104.4(7) . . ?
N3B C16B H16C 110.9 . . ?
C15B C16B H16C 110.9 . . ?
N3B C16B H16D 110.9 . . ?
C15B C16B H16D 110.9 . . ?
H16C C16B H16D 108.9 . . ?
N3B C17B H17D 109.5 . . ?
N3B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N3B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C17B N3B C16B 112.7(12) . . ?
C17B N3B Cu2 118.9(13) . . ?
C16B N3B Cu2 108.6(4) . . ?
C17B N3B H3B 105.1 . . ?
C16B N3B H3B 105.1 . . ?
Cu2 N3B H3B 105.1 . . ?
O6 C18 C19 117.1(5) . . ?
O6 C18 C23 125.5(5) . . ?
C19 C18 C23 117.4(6) . . ?
C20 C19 C18 122.5(6) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 118.8(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 122.9(6) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C18 118.0(5) . . ?
C22 C23 C24 118.7(5) . . ?
C18 C23 C24 123.4(5) . . ?
N1 C24 C23 120.9(5) . . ?
N1 C24 C25 121.2(5) . . ?
C23 C24 C25 117.9(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 107.8(5) . . ?
N1 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
N1 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.5 . . ?
N2 C27 C26 111.6(5) . . ?
N2 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
N2 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.534
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1914714'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-10-02 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            'C26 H26 Cl2 Cu2 N4 O6'
_chemical_formula_weight         688.49

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'
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           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                   15.9212(10)
_cell_length_b                   10.6452(6)
_cell_length_c                   17.4129(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.8490(10)
_cell_angle_gamma                90
_cell_volume                     2739.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      293.24
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2036
_reflns_number_total             2429
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick,2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0640P)²+20.9653P] 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         2429
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 0.38058(5) 0.58894(8) 0.71702(4) 0.0516(3) Uani 1 1 d . . . . .
Cl1 Cl 0.43956(9) 0.84059(16) 0.50074(8) 0.0497(4) Uani 1 1 d . . . . .
N1 N 0.4028(3) 0.7131(5) 0.8107(3) 0.0508(12) Uani 1 1 d . . . . .
H1 H 0.468366 0.726256 0.835906 0.061 Uiso 1 1 calc R U . . .
N2 N 0.3972(3) 0.4612(6) 0.8000(3) 0.0519(13) Uani 1 1 d . . . . .
O1 O 0.3727(4) 0.4674(5) 0.6341(2) 0.0664(13) Uani 1 1 d . . . . .
O2 O 0.3986(2) 0.7235(4) 0.6401(2) 0.0454(9) Uani 1 1 d . . . . .
O3 O 0.2619(2) 0.8465(4) 0.3631(2) 0.0505(10) Uani 1 1 d . . . . .
C1 C 0.3725(4) 0.3473(7) 0.6409(4) 0.0578(16) Uani 1 1 d . . . . .
C2 C 0.3836(4) 0.2820(6) 0.7140(4) 0.0492(14) Uani 1 1 d . . . . .
C3 C 0.3841(5) 0.1523(8) 0.7130(5) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.392209 0.109729 0.761837 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3734(7) 0.0830(8) 0.6435(6) 0.087(3) Uani 1 1 d . . . . .
H4 H 0.374103 -0.004367 0.644823 0.105 Uiso 1 1 calc R U . . .
C5 C 0.3616(7) 0.1470(9) 0.5722(6) 0.099(3) Uani 1 1 d . . . . .
H5 H 0.355100 0.102484 0.524397 0.119 Uiso 1 1 calc R U . . .
C6 C 0.3593(7) 0.2730(9) 0.5700(5) 0.089(3) Uani 1 1 d . . . . .
H6 H 0.348647 0.313128 0.519822 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3973(4) 0.3445(8) 0.7903(4) 0.0572(17) Uani 1 1 d . . . . .
H7 H 0.407114 0.294448 0.836586 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4169(6) 0.5183(9) 0.8824(4) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.391511 0.466951 0.914384 0.094 Uiso 1 1 calc R U . . .
H8B H 0.481816 0.523745 0.912169 0.094 Uiso 1 1 calc R U . . .
C9 C 0.3767(5) 0.6443(8) 0.8704(4) 0.073(2) Uani 1 1 d . . . . .
H9A H 0.311258 0.637694 0.850589 0.088 Uiso 1 1 calc R U . . .
H9B H 0.397253 0.689044 0.922689 0.088 Uiso 1 1 calc R U . . .
C10 C 0.3613(6) 0.8357(8) 0.7945(5) 0.085(2) Uani 1 1 d . . . . .
H10A H 0.299467 0.827880 0.757172 0.127 Uiso 1 1 calc R U . . .
H10B H 0.393515 0.888427 0.770073 0.127 Uiso 1 1 calc R U . . .
H10C H 0.363194 0.872457 0.845474 0.127 Uiso 1 1 calc R U . . .
C11 C 0.2601(3) 0.8042(5) 0.4282(3) 0.0352(11) Uani 1 1 d . . . . .
C12 C 0.3369(3) 0.7896(5) 0.5023(3) 0.0346(11) Uani 1 1 d . . . . .
C13 C 0.3319(3) 0.7382(5) 0.5720(3) 0.0331(11) 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 1.908(5) . ?
Cu1 N2 1.930(5) . ?
Cu1 N1 2.025(5) . ?
Cu1 O2 2.052(4) . ?
Cu1 O3 2.282(4) 7_566 ?
Cl1 C12 1.731(5) . ?
N1 C10 1.443(10) . ?
N1 C9 1.453(8) . ?
N1 H1 0.9800 . ?
N2 C7 1.254(9) . ?
N2 C8 1.480(8) . ?
O1 C1 1.284(9) . ?
O2 C13 1.273(6) . ?
O3 C11 1.229(6) . ?
C1 C2 1.402(9) . ?
C1 C6 1.415(10) . ?
C2 C3 1.381(10) . ?
C2 C7 1.427(9) . ?
C3 C4 1.373(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.342(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.469(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.418(7) . ?
C11 C13 1.531(7) 7_566 ?
C12 C13 1.360(7) . ?

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 N2 92.3(2) . . ?
O1 Cu1 N1 174.0(2) . . ?
N2 Cu1 N1 85.6(2) . . ?
O1 Cu1 O2 87.99(18) . . ?
N2 Cu1 O2 165.22(18) . . ?
N1 Cu1 O2 92.59(19) . . ?
O1 Cu1 O3 88.30(19) . 7_566 ?
N2 Cu1 O3 119.91(17) . 7_566 ?
N1 Cu1 O3 97.60(18) . 7_566 ?
O2 Cu1 O3 74.87(14) . 7_566 ?
C10 N1 C9 111.3(6) . . ?
C10 N1 Cu1 120.2(4) . . ?
C9 N1 Cu1 103.7(4) . . ?
C10 N1 H1 107.0 . . ?
C9 N1 H1 107.0 . . ?
Cu1 N1 H1 107.0 . . ?
C7 N2 C8 121.8(6) . . ?
C7 N2 Cu1 127.1(4) . . ?
C8 N2 Cu1 110.9(5) . . ?
C1 O1 Cu1 127.3(4) . . ?
C13 O2 Cu1 115.1(3) . . ?
C11 O3 Cu1 108.4(3) . 7_566 ?
O1 C1 C2 125.0(6) . . ?
O1 C1 C6 118.7(6) . . ?
C2 C1 C6 116.3(7) . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 C7 118.6(6) . . ?
C1 C2 C7 122.5(6) . . ?
C4 C3 C2 123.4(7) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C6 C5 C4 121.2(8) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 122.7(8) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
N2 C7 C2 125.4(6) . . ?
N2 C7 H7 117.3 . . ?
C2 C7 H7 117.3 . . ?
C9 C8 N2 108.3(6) . . ?
C9 C8 H8A 110.0 . . ?
N2 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 C8 109.6(6) . . ?
N1 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 124.8(5) . . ?
O3 C11 C13 117.2(4) . 7_566 ?
C12 C11 C13 118.0(4) . 7_566 ?
C13 C12 C11 122.6(5) . . ?
C13 C12 Cl1 120.6(4) . . ?
C11 C12 Cl1 116.8(4) . . ?
O2 C13 C12 125.1(5) . . ?
O2 C13 C11 115.5(4) . 7_566 ?
C12 C13 C11 119.4(4) . 7_566 ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1914713'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-10-02 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            'C30 H33 Cl2 Cu2 N5 O6'
_chemical_formula_weight         757.59

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                   9.4213(9)
_cell_length_b                   10.8123(10)
_cell_length_c                   17.2301(15)
_cell_angle_alpha                86.303(2)
_cell_angle_beta                 76.510(2)
_cell_angle_gamma                66.740(2)
_cell_volume                     1567.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    43099
_cell_measurement_theta_min      2.051
_cell_measurement_theta_max      26.444

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.812
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.579
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43099
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6430
_reflns_number_gt                4611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0951P)²+4.4297P] 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         6430
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.76849(9) 0.41433(7) 0.03622(4) 0.0438(2) Uani 1 1 d . . . . .
Cu2 Cu 0.75444(9) 0.03575(8) 0.44088(4) 0.0503(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40966(13) 0.25210(13) 0.24590(8) 0.0396(3) Uani 1 1 d . . . . .
Cl2 Cl 1.14761(14) 0.10050(15) 0.19860(8) 0.0472(4) Uani 1 1 d . . . . .
N1 N 0.8063(5) 0.2876(5) -0.0575(3) 0.0438(10) Uani 1 1 d . . . . .
N2 N 0.7994(6) 0.5356(5) -0.0466(3) 0.0466(11) Uani 1 1 d . . . . .
N3 N 0.7828(6) -0.0203(5) 0.5468(3) 0.0520(12) Uani 1 1 d . . . . .
N4 N 0.7891(5) -0.1615(5) 0.4226(3) 0.0495(12) Uani 1 1 d . . . . .
N5 N -0.0056(15) 0.5745(11) 0.6684(9) 0.169(5) Uani 1 1 d . . . . .
O1 O 0.7067(6) 0.2206(5) 0.4655(2) 0.0635(12) Uani 1 1 d . . . . .
O2 O 0.7149(6) 0.5443(4) 0.1191(2) 0.0635(12) Uani 1 1 d . . . . .
O3 O 0.6203(4) 0.1014(4) 0.35430(19) 0.0391(8) Uani 1 1 d . . . . .
O4 O 0.9272(4) 0.0410(4) 0.3352(2) 0.0455(9) Uani 1 1 d . . . . .
O5 O 0.6276(4) 0.3254(3) 0.1131(2) 0.0375(8) Uani 1 1 d . . . . .
O6 O 0.9342(4) 0.2655(4) 0.0953(2) 0.0431(9) Uani 1 1 d . . . . .
C1 C 0.6102(5) 0.2133(5) 0.2333(3) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.6897(5) 0.2579(4) 0.1666(3) 0.0277(9) Uani 1 1 d . . . . .
C3 C 0.8682(5) 0.2220(5) 0.1557(3) 0.0293(10) Uani 1 1 d . . . . .
C4 C 0.9460(5) 0.1431(5) 0.2118(3) 0.0299(10) Uani 1 1 d . . . . .
C5 C 0.8652(5) 0.1049(5) 0.2809(3) 0.0312(10) Uani 1 1 d . . . . .
C6 C 0.6866(5) 0.1405(5) 0.2918(3) 0.0284(9) Uani 1 1 d . . . . .
C7 C 0.6871(7) 0.6732(6) 0.1111(3) 0.0437(12) Uani 1 1 d . . . . .
C8 C 0.6278(8) 0.7577(7) 0.1808(4) 0.0578(16) Uani 1 1 d . . . . .
H8 H 0.612286 0.720607 0.230693 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5937(9) 0.8907(7) 0.1757(4) 0.0636(17) Uani 1 1 d . . . . .
H9 H 0.553974 0.943556 0.222457 0.076 Uiso 1 1 calc R U . . .
C10 C 0.6159(9) 0.9511(7) 0.1033(4) 0.0655(18) Uani 1 1 d . . . . .
H10 H 0.590940 1.043359 0.100989 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6753(8) 0.8724(6) 0.0356(4) 0.0587(16) Uani 1 1 d . . . . .
H11 H 0.691620 0.911871 -0.013458 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7128(6) 0.7328(5) 0.0375(3) 0.0417(12) Uani 1 1 d . . . . .
C13 C 0.7708(7) 0.6589(6) -0.0375(3) 0.0465(13) Uani 1 1 d . . . . .
H13 H 0.788929 0.705940 -0.083351 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8524(10) 0.4765(7) -0.1272(4) 0.071(2) Uani 1 1 d . . . . .
H14A H 0.937179 0.501388 -0.157594 0.086 Uiso 1 1 calc R U . . .
H14B H 0.765327 0.509786 -0.154190 0.086 Uiso 1 1 calc R U . . .
C15 C 0.9094(9) 0.3289(8) -0.1222(4) 0.0698(19) Uani 1 1 d . . . . .
H15A H 0.913638 0.290709 -0.172538 0.084 Uiso 1 1 calc R U . . .
H15B H 1.016031 0.293452 -0.113263 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8885(13) 0.1454(8) -0.0455(5) 0.099(3) Uani 1 1 d . . . . .
H16A H 0.838345 0.121470 0.004977 0.148 Uiso 1 1 calc R U . . .
H16B H 0.997085 0.126709 -0.045925 0.148 Uiso 1 1 calc R U . . .
H16C H 0.884381 0.093711 -0.087578 0.148 Uiso 1 1 calc R U . . .
C17 C 0.6555(9) 0.3097(12) -0.0740(5) 0.103(3) Uani 1 1 d . . . . .
H17A H 0.668866 0.294528 -0.130054 0.154 Uiso 1 1 calc R U . . .
H17B H 0.582908 0.400661 -0.058962 0.154 Uiso 1 1 calc R U . . .
H17C H 0.613972 0.248513 -0.044135 0.154 Uiso 1 1 calc R U . . .
C18 C 0.7010(7) 0.2722(7) 0.5335(4) 0.0508(14) Uani 1 1 d . . . . .
C19 C 0.6708(9) 0.4097(8) 0.5386(4) 0.0682(19) Uani 1 1 d . . . . .
H19 H 0.657896 0.460378 0.493156 0.082 Uiso 1 1 calc R U . . .
C20 C 0.6596(10) 0.4717(9) 0.6068(5) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.639524 0.563099 0.607686 0.099 Uiso 1 1 calc R U . . .
C21 C 0.6785(11) 0.3972(9) 0.6767(5) 0.084(2) Uani 1 1 d . . . . .
H21 H 0.670753 0.438549 0.724062 0.101 Uiso 1 1 calc R U . . .
C22 C 0.7078(9) 0.2654(9) 0.6734(4) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.719175 0.216594 0.719601 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7220(7) 0.1979(7) 0.6032(3) 0.0503(14) Uani 1 1 d . . . . .
C24 C 0.7620(7) 0.0554(7) 0.6051(3) 0.0535(16) Uani 1 1 d . . . . .
H24 H 0.773763 0.014774 0.653677 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8229(10) -0.1629(7) 0.5590(4) 0.074(2) Uani 1 1 d . . . . .
H25A H 0.729540 -0.178243 0.587067 0.089 Uiso 1 1 calc R U . . .
H25B H 0.902366 -0.197273 0.590647 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8867(8) -0.2338(8) 0.4776(4) 0.0682(19) Uani 1 1 d . . . . .
H26A H 0.994383 -0.240355 0.456663 0.082 Uiso 1 1 calc R U . . .
H26B H 0.889050 -0.324400 0.482824 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8653(11) -0.2116(8) 0.3407(5) 0.082(2) Uani 1 1 d . . . . .
H27A H 0.971595 -0.214971 0.328093 0.124 Uiso 1 1 calc R U . . .
H27B H 0.806488 -0.152575 0.305034 0.124 Uiso 1 1 calc R U . . .
H27C H 0.868218 -0.300372 0.334969 0.124 Uiso 1 1 calc R U . . .
C28 C 0.6343(8) -0.1746(8) 0.4420(5) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.570182 -0.120991 0.406668 0.117 Uiso 1 1 calc R U . . .
H28B H 0.581285 -0.144015 0.496195 0.117 Uiso 1 1 calc R U . . .
H28C H 0.650927 -0.267248 0.435828 0.117 Uiso 1 1 calc R U . . .
C29 C 0.2670(12) 0.5405(9) 0.6827(5) 0.089(3) Uani 1 1 d . . . . .
H29A H 0.341467 0.456528 0.656589 0.134 Uiso 1 1 calc R U . . .
H29B H 0.268744 0.537917 0.738257 0.134 Uiso 1 1 calc R U . . .
H29C H 0.295222 0.612576 0.658519 0.134 Uiso 1 1 calc R U . . .
C30 C 0.1138(14) 0.5618(9) 0.6749(7) 0.095(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.905(4) . ?
Cu1 N2 1.926(4) . ?
Cu1 N1 2.059(5) . ?
Cu1 O5 2.113(3) . ?
Cu1 O6 2.147(3) . ?
Cu2 O1 1.921(5) . ?
Cu2 N3 1.930(5) . ?
Cu2 N4 2.060(5) . ?
Cu2 O3 2.088(3) . ?
Cu2 O4 2.156(3) . ?
Cl1 C1 1.729(4) . ?
Cl2 C4 1.730(4) . ?
N1 C17 1.439(8) . ?
N1 C16 1.450(9) . ?
N1 C15 1.469(8) . ?
N2 C13 1.264(7) . ?
N2 C14 1.458(8) . ?
N3 C24 1.267(8) . ?
N3 C25 1.449(9) . ?
N4 C26 1.448(8) . ?
N4 C27 1.456(9) . ?
N4 C28 1.479(8) . ?
N5 C30 1.110(14) . ?
O1 C18 1.311(7) . ?
O2 C7 1.317(7) . ?
O3 C6 1.251(5) . ?
O4 C5 1.244(5) . ?
O5 C2 1.246(5) . ?
O6 C3 1.249(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.394(6) . ?
C2 C3 1.536(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.537(6) . ?
C7 C12 1.400(7) . ?
C7 C8 1.419(9) . ?
C8 C9 1.345(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.437(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.473(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.403(10) . ?
C18 C23 1.410(8) . ?
C19 C20 1.353(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.411(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.405(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.434(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.515(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.406(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O2 Cu1 N2 92.89(19) . . ?
O2 Cu1 N1 174.03(19) . . ?
N2 Cu1 N1 84.23(19) . . ?
O2 Cu1 O5 88.59(17) . . ?
N2 Cu1 O5 152.34(18) . . ?
N1 Cu1 O5 91.55(16) . . ?
O2 Cu1 O6 90.93(18) . . ?
N2 Cu1 O6 130.79(17) . . ?
N1 Cu1 O6 94.91(17) . . ?
O5 Cu1 O6 76.75(12) . . ?
O1 Cu2 N3 92.9(2) . . ?
O1 Cu2 N4 174.97(19) . . ?
N3 Cu2 N4 84.5(2) . . ?
O1 Cu2 O3 88.74(17) . . ?
N3 Cu2 O3 153.32(18) . . ?
N4 Cu2 O3 91.74(17) . . ?
O1 Cu2 O4 89.98(18) . . ?
N3 Cu2 O4 129.57(17) . . ?
N4 Cu2 O4 95.02(18) . . ?
O3 Cu2 O4 77.03(12) . . ?
C17 N1 C16 109.0(7) . . ?
C17 N1 C15 113.3(6) . . ?
C16 N1 C15 107.9(6) . . ?
C17 N1 Cu1 108.5(4) . . ?
C16 N1 Cu1 115.4(4) . . ?
C15 N1 Cu1 102.7(4) . . ?
C13 N2 C14 119.0(5) . . ?
C13 N2 Cu1 126.6(4) . . ?
C14 N2 Cu1 114.3(4) . . ?
C24 N3 C25 119.1(5) . . ?
C24 N3 Cu2 126.5(4) . . ?
C25 N3 Cu2 114.3(4) . . ?
C26 N4 C27 111.7(6) . . ?
C26 N4 C28 111.7(5) . . ?
C27 N4 C28 107.1(6) . . ?
C26 N4 Cu2 103.2(4) . . ?
C27 N4 Cu2 113.7(4) . . ?
C28 N4 Cu2 109.5(4) . . ?
C18 O1 Cu2 127.5(4) . . ?
C7 O2 Cu1 127.2(4) . . ?
C6 O3 Cu2 114.7(3) . . ?
C5 O4 Cu2 112.6(3) . . ?
C2 O5 Cu1 114.3(3) . . ?
C3 O6 Cu1 112.9(3) . . ?
C2 C1 C6 121.9(4) . . ?
C2 C1 Cl1 119.4(3) . . ?
C6 C1 Cl1 118.7(3) . . ?
O5 C2 C1 124.9(4) . . ?
O5 C2 C3 116.1(4) . . ?
C1 C2 C3 119.0(4) . . ?
O6 C3 C4 124.2(4) . . ?
O6 C3 C2 116.6(4) . . ?
C4 C3 C2 119.1(4) . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 Cl2 118.9(3) . . ?
C3 C4 Cl2 119.0(3) . . ?
O4 C5 C4 124.7(4) . . ?
O4 C5 C6 116.5(4) . . ?
C4 C5 C6 118.8(4) . . ?
O3 C6 C1 124.8(4) . . ?
O3 C6 C5 116.2(4) . . ?
C1 C6 C5 119.0(4) . . ?
O2 C7 C12 123.8(5) . . ?
O2 C7 C8 118.7(5) . . ?
C12 C7 C8 117.5(5) . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 122.1(6) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 118.3(6) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 119.2(5) . . ?
C7 C12 C13 123.1(5) . . ?
C11 C12 C13 117.7(5) . . ?
N2 C13 C12 125.7(5) . . ?
N2 C13 H13 117.2 . . ?
C12 C13 H13 117.2 . . ?
N2 C14 C15 108.8(5) . . ?
N2 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N2 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N1 C15 C14 111.9(6) . . ?
N1 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 119.0(6) . . ?
O1 C18 C23 123.9(6) . . ?
C19 C18 C23 117.2(6) . . ?
C20 C19 C18 122.8(7) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 119.7(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 118.6(7) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 122.9(7) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C18 118.7(6) . . ?
C22 C23 C24 118.4(6) . . ?
C18 C23 C24 122.9(6) . . ?
N3 C24 C23 126.2(5) . . ?
N3 C24 H24 116.9 . . ?
C23 C24 H24 116.9 . . ?
N3 C25 C26 107.7(5) . . ?
N3 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
N3 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N4 C26 C25 111.0(6) . . ?
N4 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C29 177.9(12) . . ?

_refine_diff_density_max         2.676
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.105

