# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1977156'
loop_
_audit_author_name
_audit_author_address
'Kishalay Bhar'
;Central University of Rajasthan
India
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H64 Cl4 Cu2 N12 O22'
_chemical_formula_weight         1766.27

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

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

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

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

_cell_length_a                   19.078(5)
_cell_length_b                   12.031(3)
_cell_length_c                   17.935(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.406(12)
_cell_angle_gamma                90
_cell_volume                     3778.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      27.59

_exptl_crystal_description       rectangular
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69099
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.2052
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6633
_reflns_number_gt                5370
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1054P)²+13.5808P] 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         6633
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2189
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.29648(4) 0.20264(6) -0.00314(4) 0.0175(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52962(8) 0.24244(12) 0.80138(8) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.1887(3) 0.1479(4) -0.0524(3) 0.0193(10) Uani 1 1 d . . . . .
N2 N 0.3001(3) 0.0765(4) 0.0883(3) 0.0205(11) Uani 1 1 d . . . . .
N5 N 0.3969(2) 0.2695(4) 0.0282(3) 0.0149(9) Uani 1 1 d . . . . .
N3 N 0.3410(3) 0.0988(4) -0.0635(3) 0.0178(10) Uani 1 1 d . . . . .
N4 N 0.2830(3) 0.3434(4) 0.0536(3) 0.0225(11) Uani 1 1 d . . . . .
O3 O 0.7996(2) 0.3500(4) 0.0721(3) 0.0295(10) Uani 1 1 d . . . . .
O1 O 0.7241(3) 0.6827(3) 0.1543(2) 0.0249(9) Uani 1 1 d . . . . .
O2 O 0.8297(2) 0.5577(4) 0.1289(2) 0.0250(9) Uani 1 1 d . . . . .
O7 O 0.5888(3) 0.2120(4) 0.8798(2) 0.0291(10) Uani 1 1 d . . . . .
O6 O 0.5661(3) 0.2801(4) 0.7484(3) 0.0369(12) Uani 1 1 d . . . . .
O5 O 0.4811(3) 0.1492(4) 0.7654(2) 0.0317(11) Uani 1 1 d . . . . .
O4 O 0.4844(3) 0.3325(4) 0.8139(3) 0.0386(12) Uani 1 1 d . . . . .
C10 C 0.5380(3) 0.3707(5) 0.0632(3) 0.0152(11) Uani 1 1 d . . . . .
C24 C 0.5169(3) 0.2739(4) 0.0152(3) 0.0150(11) Uani 1 1 d . . . . .
H24 H 0.550031 0.242960 -0.005631 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4455(3) 0.2242(4) -0.0011(3) 0.0149(11) Uani 1 1 d . . . . .
C3 C 0.7041(3) 0.5738(4) 0.1295(3) 0.0187(12) Uani 1 1 d . . . . .
C11 C 0.4840(3) 0.4166(4) 0.0901(3) 0.0134(11) Uani 1 1 d . . . . .
H11 H 0.495405 0.481553 0.120705 0.016 Uiso 1 1 calc R U . . .
C13 C 0.4130(3) 0.3645(4) 0.0706(3) 0.0154(11) Uani 1 1 d . . . . .
C4 C 0.6320(3) 0.5300(4) 0.1129(3) 0.0175(12) Uani 1 1 d . . . . .
H4 H 0.595263 0.572886 0.121363 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7600(3) 0.5123(5) 0.1158(3) 0.0189(12) Uani 1 1 d . . . . .
C14 C 0.3480(3) 0.4059(5) 0.0873(3) 0.0163(11) Uani 1 1 d . . . . .
C18 C 0.4143(3) 0.1234(4) -0.0518(3) 0.0152(11) Uani 1 1 d . . . . .
C16 C 0.2180(4) 0.4728(6) 0.1042(4) 0.0322(15) Uani 1 1 d . . . . .
H16 H 0.173100 0.494047 0.108953 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3493(3) 0.5035(5) 0.1298(3) 0.0225(13) Uani 1 1 d . . . . .
H25 H 0.393809 0.545388 0.152273 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7423(3) 0.4031(5) 0.0852(3) 0.0205(12) Uani 1 1 d . . . . .
C9 C 0.6147(3) 0.4211(4) 0.0835(3) 0.0158(11) Uani 1 1 d . . . . .
C19 C 0.4545(3) 0.0609(5) -0.0867(3) 0.0195(12) Uani 1 1 d . . . . .
H19 H 0.504382 0.079369 -0.078411 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6705(3) 0.3587(5) 0.0695(3) 0.0192(12) Uani 1 1 d . . . . .
H8 H 0.659327 0.286643 0.049532 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3072(4) 0.0102(5) -0.1102(3) 0.0234(13) Uani 1 1 d . . . . .
H21 H 0.257243 -0.007082 -0.118194 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2746(4) -0.0876(5) 0.1852(4) 0.0281(14) Uani 1 1 d . . . . .
H23 H 0.266825 -0.142071 0.217903 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3438(4) -0.0553(5) -0.1463(3) 0.0260(14) Uani 1 1 d . . . . .
H20 H 0.318765 -0.115637 -0.178204 0.031 Uiso 1 1 calc R U . . .
C1 C 0.7081(4) 0.7215(5) 0.2212(3) 0.0269(14) Uani 1 1 d . . . . .
H1A H 0.653879 0.721121 0.206473 0.040 Uiso 1 1 calc R U . . .
H1B H 0.727198 0.795818 0.234926 0.040 Uiso 1 1 calc R U . . .
H1C H 0.732362 0.673701 0.267175 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2206(4) 0.3764(5) 0.0635(4) 0.0284(14) Uani 1 1 d . . . . .
H17 H 0.176824 0.332799 0.042027 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3447(4) -0.0421(5) 0.2063(3) 0.0254(14) Uani 1 1 d . . . . .
H22 H 0.385055 -0.065339 0.253194 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2830(4) 0.5372(6) 0.1379(4) 0.0308(15) Uani 1 1 d . . . . .
H15 H 0.282434 0.602277 0.165686 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7835(4) 0.2376(6) 0.0421(5) 0.0380(17) Uani 1 1 d . . . . .
H6A H 0.774438 0.192231 0.081332 0.057 Uiso 1 1 calc R U . . .
H6B H 0.826421 0.208826 0.033004 0.057 Uiso 1 1 calc R U . . .
H6C H 0.739119 0.237090 -0.008064 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8888(4) 0.5293(6) 0.2076(4) 0.0329(15) Uani 1 1 d . . . . .
H7A H 0.876459 0.561497 0.249852 0.049 Uiso 1 1 calc R U . . .
H7B H 0.936997 0.557793 0.211079 0.049 Uiso 1 1 calc R U . . .
H7C H 0.891885 0.449993 0.213727 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4181(4) -0.0308(5) -0.1347(3) 0.0227(13) Uani 1 1 d . . . . .
H26 H 0.443768 -0.074589 -0.158454 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2126(4) -0.0526(5) 0.1132(3) 0.0224(13) Uani 1 1 d . . . . .
C32 C 0.0969(3) 0.0190(5) -0.0374(4) 0.0235(13) Uani 1 1 d . . . . .
C30 C 0.1376(4) -0.0987(5) 0.0836(4) 0.0272(14) Uani 1 1 d . . . . .
H30 H 0.126213 -0.152472 0.114321 0.033 Uiso 1 1 calc R U . . .
C36 C 0.0600(4) 0.1373(5) -0.1551(4) 0.0269(14) Uani 1 1 d . . . . .
H36 H 0.024028 0.162638 -0.204476 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0822(4) -0.0663(5) 0.0114(4) 0.0251(13) Uani 1 1 d . . . . .
H31 H 0.034263 -0.099479 -0.006701 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1706(3) 0.0671(5) -0.0093(3) 0.0175(11) Uani 1 1 d . . . . .
C28 C 0.2297(3) 0.0298(5) 0.0665(3) 0.0180(12) Uani 1 1 d . . . . .
C35 C 0.0418(3) 0.0564(5) -0.1124(4) 0.0258(14) Uani 1 1 d . . . . .
H35 H -0.007047 0.025939 -0.132766 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1348(4) 0.1819(5) -0.1225(3) 0.0238(13) Uani 1 1 d . . . . .
H34 H 0.147007 0.237430 -0.151415 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3564(3) 0.0416(5) 0.1562(3) 0.0239(13) Uani 1 1 d . . . . .
H27 H 0.404746 0.072753 0.171386 0.029 Uiso 1 1 calc R U . . .
Cl3 Cl 0.11485(9) 0.64170(13) 0.22738(9) 0.0305(4) Uani 1 1 d . . . . .
O8 O 0.1836(3) 0.7062(5) 0.2480(4) 0.0535(16) Uani 1 1 d . . . . .
O9 O 0.0728(3) 0.6793(5) 0.2733(3) 0.0520(15) Uani 1 1 d . . . . .
O10 O 0.0675(3) 0.6515(5) 0.1415(3) 0.0518(15) Uani 1 1 d . . . . .
O11 O 0.1348(3) 0.5260(4) 0.2475(3) 0.0518(15) Uani 1 1 d . . . . .
C39 C -0.0158(6) 0.3739(9) 0.0825(7) 0.076(3) Uani 1 1 d . . . . .
H39A H -0.041988 0.377344 0.024453 0.114 Uiso 1 1 calc R U . . .
H39B H 0.005941 0.445253 0.102808 0.114 Uiso 1 1 calc R U . . .
H39C H -0.051179 0.353581 0.106043 0.114 Uiso 1 1 calc R U . . .
N7 N 0.0910(5) 0.2253(8) 0.1178(5) 0.067(2) Uani 1 1 d . . . . .
C38 C 0.0450(5) 0.2909(8) 0.1040(5) 0.049(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 N5 1.944(4) . ?
Cu1 N1 2.000(5) . ?
Cu1 N4 2.044(5) . ?
Cu1 N3 2.045(5) . ?
Cu1 N2 2.215(5) . ?
Cl2 O5 1.434(4) . ?
Cl2 O6 1.456(5) . ?
Cl2 O4 1.457(5) . ?
Cl2 O7 1.458(4) . ?
N1 C34 1.334(7) . ?
N1 C33 1.369(7) . ?
N2 C27 1.332(7) . ?
N2 C28 1.363(7) . ?
N5 C13 1.340(7) . ?
N5 C12 1.350(7) . ?
N3 C21 1.350(7) . ?
N3 C18 1.362(7) . ?
N4 C17 1.333(8) . ?
N4 C14 1.368(7) . ?
O3 C5 1.364(7) . ?
O3 C6 1.442(8) . ?
O1 C3 1.387(7) . ?
O1 C1 1.429(8) . ?
O2 C2 1.368(7) . ?
O2 C7 1.455(7) . ?
C10 C24 1.409(7) . ?
C10 C11 1.412(8) . ?
C10 C9 1.490(8) . ?
C24 C12 1.408(8) . ?
C12 C18 1.490(7) . ?
C3 C4 1.390(8) . ?
C3 C2 1.399(8) . ?
C11 C13 1.405(8) . ?
C13 C14 1.473(8) . ?
C4 C9 1.402(8) . ?
C2 C5 1.412(8) . ?
C14 C25 1.395(8) . ?
C18 C19 1.388(8) . ?
C16 C15 1.381(10) . ?
C16 C17 1.381(9) . ?
C25 C15 1.390(9) . ?
C5 C8 1.390(8) . ?
C9 C8 1.405(8) . ?
C19 C26 1.401(8) . ?
C21 C20 1.374(9) . ?
C23 C22 1.353(10) . ?
C23 C29 1.424(9) . ?
C20 C26 1.381(9) . ?
C22 C27 1.424(9) . ?
C29 C28 1.417(8) . ?
C29 C30 1.425(9) . ?
C32 C35 1.413(8) . ?
C32 C33 1.415(8) . ?
C32 C31 1.448(9) . ?
C30 C31 1.363(9) . ?
C36 C35 1.366(9) . ?
C36 C34 1.416(9) . ?
C33 C28 1.449(8) . ?
Cl3 O9 1.433(6) . ?
Cl3 O8 1.440(6) . ?
Cl3 O10 1.449(5) . ?
Cl3 O11 1.450(5) . ?
C39 C38 1.461(15) . ?
N7 C38 1.131(12) . ?

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
N5 Cu1 N1 170.58(19) . . ?
N5 Cu1 N4 79.48(19) . . ?
N1 Cu1 N4 100.5(2) . . ?
N5 Cu1 N3 80.61(19) . . ?
N1 Cu1 N3 97.77(19) . . ?
N4 Cu1 N3 158.5(2) . . ?
N5 Cu1 N2 109.36(18) . . ?
N1 Cu1 N2 79.98(19) . . ?
N4 Cu1 N2 99.88(19) . . ?
N3 Cu1 N2 94.38(18) . . ?
O5 Cl2 O6 109.9(3) . . ?
O5 Cl2 O4 109.6(3) . . ?
O6 Cl2 O4 109.6(3) . . ?
O5 Cl2 O7 110.6(3) . . ?
O6 Cl2 O7 108.7(3) . . ?
O4 Cl2 O7 108.5(3) . . ?
C34 N1 C33 118.6(5) . . ?
C34 N1 Cu1 126.0(4) . . ?
C33 N1 Cu1 115.5(4) . . ?
C27 N2 C28 118.5(5) . . ?
C27 N2 Cu1 132.1(4) . . ?
C28 N2 Cu1 109.4(3) . . ?
C13 N5 C12 121.9(5) . . ?
C13 N5 Cu1 119.6(4) . . ?
C12 N5 Cu1 118.1(4) . . ?
C21 N3 C18 118.3(5) . . ?
C21 N3 Cu1 127.9(4) . . ?
C18 N3 Cu1 113.7(3) . . ?
C17 N4 C14 118.6(5) . . ?
C17 N4 Cu1 127.5(4) . . ?
C14 N4 Cu1 113.9(4) . . ?
C5 O3 C6 115.9(5) . . ?
C3 O1 C1 117.0(5) . . ?
C2 O2 C7 113.5(4) . . ?
C24 C10 C11 117.5(5) . . ?
C24 C10 C9 120.0(5) . . ?
C11 C10 C9 122.5(5) . . ?
C12 C24 C10 119.7(5) . . ?
N5 C12 C24 120.3(5) . . ?
N5 C12 C18 113.4(5) . . ?
C24 C12 C18 126.3(5) . . ?
O1 C3 C4 123.4(5) . . ?
O1 C3 C2 115.1(5) . . ?
C4 C3 C2 121.4(5) . . ?
C13 C11 C10 120.2(5) . . ?
N5 C13 C11 120.2(5) . . ?
N5 C13 C14 112.5(5) . . ?
C11 C13 C14 127.3(5) . . ?
C3 C4 C9 120.0(5) . . ?
O2 C2 C3 121.0(5) . . ?
O2 C2 C5 120.3(5) . . ?
C3 C2 C5 118.6(5) . . ?
N4 C14 C25 121.4(5) . . ?
N4 C14 C13 114.4(5) . . ?
C25 C14 C13 124.1(5) . . ?
N3 C18 C19 122.0(5) . . ?
N3 C18 C12 114.1(5) . . ?
C19 C18 C12 123.9(5) . . ?
C15 C16 C17 119.2(6) . . ?
C15 C25 C14 118.9(6) . . ?
O3 C5 C8 125.3(5) . . ?
O3 C5 C2 114.7(5) . . ?
C8 C5 C2 120.0(5) . . ?
C4 C9 C8 119.0(5) . . ?
C4 C9 C10 122.3(5) . . ?
C8 C9 C10 118.7(5) . . ?
C18 C19 C26 118.4(6) . . ?
C5 C8 C9 120.9(5) . . ?
N3 C21 C20 122.6(6) . . ?
C22 C23 C29 120.4(6) . . ?
C21 C20 C26 119.3(5) . . ?
N4 C17 C16 122.8(6) . . ?
C23 C22 C27 119.7(5) . . ?
C16 C15 C25 119.1(6) . . ?
C20 C26 C19 119.3(6) . . ?
C28 C29 C23 116.0(5) . . ?
C28 C29 C30 119.0(5) . . ?
C23 C29 C30 124.9(6) . . ?
C35 C32 C33 117.9(5) . . ?
C35 C32 C31 123.5(6) . . ?
C33 C32 C31 118.6(5) . . ?
C31 C30 C29 121.9(6) . . ?
C35 C36 C34 118.6(5) . . ?
C30 C31 C32 120.9(6) . . ?
N1 C33 C32 121.7(5) . . ?
N1 C33 C28 118.2(5) . . ?
C32 C33 C28 120.0(5) . . ?
N2 C28 C29 123.4(5) . . ?
N2 C28 C33 116.9(5) . . ?
C29 C28 C33 119.7(5) . . ?
C36 C35 C32 120.1(6) . . ?
N1 C34 C36 123.1(6) . . ?
N2 C27 C22 121.8(6) . . ?
O9 Cl3 O8 110.1(4) . . ?
O9 Cl3 O10 109.3(4) . . ?
O8 Cl3 O10 110.4(4) . . ?
O9 Cl3 O11 108.2(4) . . ?
O8 Cl3 O11 109.3(4) . . ?
O10 Cl3 O11 109.5(3) . . ?
N7 C38 C39 177.5(10) . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.139

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1977158'
loop_
_audit_author_name
_audit_author_address
'Kishalay Bhar'
;Central University of Rajasthan
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 Cl2 Cu N5 O11'
_chemical_formula_weight         743.98

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      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                   9.1079(4)
_cell_length_b                   12.5746(4)
_cell_length_c                   14.8504(7)
_cell_angle_alpha                70.650(4)
_cell_angle_beta                 88.016(4)
_cell_angle_gamma                73.255(4)
_cell_volume                     1533.18(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4952
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      29.16

_exptl_crystal_description       rectangualar
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             762
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.956
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10134
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.329
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5385
_reflns_number_gt                4774
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (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)+(0.0587P)²+1.6728P] 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         5385
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CU01 Cu 0.74063(4) 0.52981(3) 0.23189(3) 0.03780(14) Uani 1 1 d . . . . .
CL1 Cl 1.08693(8) 0.34873(6) 0.19633(5) 0.04076(19) Uani 1 1 d . . . . .
CL2 Cl 1.27474(11) 0.72148(9) 0.22007(7) 0.0603(3) Uani 1 1 d . . . . .
O6 O 0.2350(3) -0.0469(2) 0.69616(16) 0.0496(6) Uani 1 1 d . . . . .
N2 N 0.6706(3) 0.4076(2) 0.32182(16) 0.0325(5) Uani 1 1 d . . . . .
O1 O 1.0052(3) 0.4168(2) 0.25328(18) 0.0571(6) Uani 1 1 d . . . . .
O5 O 0.4830(3) -0.0221(2) 0.76511(15) 0.0552(6) Uani 1 1 d . . . . .
N3 N 0.6847(3) 0.4545(2) 0.14199(16) 0.0347(5) Uani 1 1 d . . . . .
O7 O 0.1354(3) 0.0582(2) 0.51405(16) 0.0570(7) Uani 1 1 d . . . . .
N4 N 0.7660(3) 0.6763(2) 0.14295(19) 0.0422(6) Uani 1 1 d . . . . .
N5 N 0.8595(3) 0.8078(2) 0.04305(18) 0.0417(6) Uani 1 1 d . . . . .
N1 N 0.7771(3) 0.5572(2) 0.35578(19) 0.0397(6) Uani 1 1 d . . . . .
O2 O 1.0172(4) 0.2584(2) 0.2026(2) 0.0677(7) Uani 1 1 d . . . . .
O4 O 1.0734(4) 0.4241(3) 0.09999(18) 0.0733(8) Uani 1 1 d . . . . .
C6 C 0.6688(3) 0.3985(2) 0.4139(2) 0.0324(6) Uani 1 1 d . . . . .
C16 C 0.6144(3) 0.3393(2) 0.28896(19) 0.0309(6) Uani 1 1 d . . . . .
O3 O 1.2417(3) 0.2973(3) 0.2334(2) 0.0762(8) Uani 1 1 d . . . . .
C17 C 0.6305(3) 0.3621(2) 0.18546(19) 0.0326(6) Uani 1 1 d . . . . .
C7 C 0.6097(3) 0.3166(3) 0.4786(2) 0.0343(6) Uani 1 1 d . . . . .
H7 H 0.610883 0.309371 0.542992 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5511(3) 0.2572(2) 0.34992(19) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.510890 0.210582 0.326625 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3463(3) 0.1441(3) 0.4781(2) 0.0361(6) Uani 1 1 d . . . . .
H14 H 0.316288 0.177495 0.413114 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5482(3) 0.2447(2) 0.4470(2) 0.0328(6) Uani 1 1 d . . . . .
C5 C 0.7326(3) 0.4846(3) 0.4341(2) 0.0367(6) Uani 1 1 d . . . . .
C13 C 0.2646(4) 0.0766(3) 0.5395(2) 0.0383(7) Uani 1 1 d . . . . .
C12 C 0.3125(4) 0.0240(2) 0.6362(2) 0.0381(7) Uani 1 1 d . . . . .
C9 C 0.4729(3) 0.1621(2) 0.5130(2) 0.0340(6) Uani 1 1 d . . . . .
C21 C 0.7106(3) 0.4789(3) 0.0494(2) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.748246 0.542415 0.019363 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4428(4) 0.0382(3) 0.6701(2) 0.0395(7) Uani 1 1 d . . . . .
C10 C 0.5221(4) 0.1091(3) 0.6092(2) 0.0389(7) Uani 1 1 d . . . . .
H10 H 0.607367 0.120874 0.632621 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8788(4) 0.6934(3) 0.0875(2) 0.0438(7) Uani 1 1 d . . . . .
H25 H 0.961203 0.633422 0.080338 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5985(4) 0.2946(3) 0.1366(2) 0.0394(7) Uani 1 1 d . . . . .
H18 H 0.558843 0.232443 0.167433 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6276(5) -0.0294(4) 0.8015(3) 0.0604(10) Uani 1 1 d . . . . .
H22A H 0.640863 -0.073857 0.868608 0.091 Uiso 1 1 calc R U . . .
H22B H 0.706928 -0.067827 0.768734 0.091 Uiso 1 1 calc R U . . .
H22C H 0.633737 0.048534 0.791828 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7490(4) 0.4912(3) 0.5239(2) 0.0439(7) Uani 1 1 d . . . . .
H4 H 0.715529 0.441805 0.576763 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6266(4) 0.3211(3) 0.0408(2) 0.0463(8) Uani 1 1 d . . . . .
H19 H 0.606966 0.276289 0.006360 0.056 Uiso 1 1 calc R U . . .
O9 O 1.2717(5) 0.8126(4) 0.1318(2) 0.1040(12) Uani 1 1 d . . . . .
C1 C 0.8437(4) 0.6345(3) 0.3672(3) 0.0473(8) Uani 1 1 d . . . . .
H1 H 0.876368 0.683527 0.313716 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6839(4) 0.4141(3) -0.0033(2) 0.0447(7) Uani 1 1 d . . . . .
H20 H 0.704171 0.432870 -0.067557 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6706(5) 0.7858(3) 0.1323(3) 0.0680(12) Uani 1 1 d . . . . .
H26 H 0.579666 0.801825 0.162453 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7283(5) 0.8672(3) 0.0717(3) 0.0629(10) Uani 1 1 d . . . . .
H27 H 0.686223 0.948564 0.053052 0.076 Uiso 1 1 calc R U . . .
C24 C 0.0722(5) 0.1194(4) 0.4186(3) 0.0650(11) Uani 1 1 d . . . . .
H24A H -0.018609 0.098739 0.409821 0.098 Uiso 1 1 calc R U . . .
H24B H 0.046172 0.202749 0.406216 0.098 Uiso 1 1 calc R U . . .
H24C H 0.146169 0.097979 0.375253 0.098 Uiso 1 1 calc R U . . .
C2 C 0.8653(4) 0.6437(3) 0.4549(3) 0.0512(8) Uani 1 1 d . . . . .
H2 H 0.912794 0.697709 0.460553 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8163(4) 0.5727(3) 0.5339(3) 0.0511(8) Uani 1 1 d . . . . .
H3 H 0.828105 0.579159 0.593686 0.061 Uiso 1 1 calc R U . . .
C28 C 0.9635(5) 0.8587(3) -0.0230(3) 0.0598(10) Uani 1 1 d . . . . .
H28A H 0.923479 0.943152 -0.045241 0.090 Uiso 1 1 calc R U . . .
H28B H 1.062937 0.835422 0.009339 0.090 Uiso 1 1 calc R U . . .
H28C H 0.972182 0.831106 -0.076545 0.090 Uiso 1 1 calc R U . . .
C23 C 0.1098(5) 0.0122(4) 0.7373(3) 0.0787(13) Uani 1 1 d . . . . .
H23A H 0.062358 -0.043711 0.778029 0.118 Uiso 1 1 calc R U . . .
H23B H 0.145733 0.050540 0.774399 0.118 Uiso 1 1 calc R U . . .
H23C H 0.036112 0.069989 0.687602 0.118 Uiso 1 1 calc R U . . .
O8 O 1.1735(9) 0.6627(7) 0.2194(4) 0.219(4) Uani 1 1 d . . . . .
O11 O 1.2403(9) 0.7676(5) 0.2914(3) 0.185(3) Uani 1 1 d . . . . .
O10 O 1.4155(6) 0.6512(6) 0.2448(6) 0.256(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU01 N2 1.923(2) . ?
CU01 N4 1.950(2) . ?
CU01 N3 2.025(2) . ?
CU01 N1 2.035(3) . ?
CU01 O1 2.389(2) . ?
CL1 O3 1.414(3) . ?
CL1 O4 1.416(3) . ?
CL1 O2 1.430(3) . ?
CL1 O1 1.439(2) . ?
CL2 O10 1.313(5) . ?
CL2 O8 1.339(5) . ?
CL2 O11 1.356(5) . ?
CL2 O9 1.422(4) . ?
O6 C12 1.370(3) . ?
O6 C23 1.411(5) . ?
N2 C6 1.334(4) . ?
N2 C16 1.337(4) . ?
O5 C11 1.366(4) . ?
O5 C22 1.407(4) . ?
N3 C21 1.334(4) . ?
N3 C17 1.350(4) . ?
O7 C13 1.352(4) . ?
O7 C24 1.418(4) . ?
N4 C25 1.316(4) . ?
N4 C26 1.361(4) . ?
N5 C25 1.330(4) . ?
N5 C27 1.352(5) . ?
N5 C28 1.462(4) . ?
N1 C1 1.340(4) . ?
N1 C5 1.351(4) . ?
C6 C7 1.379(4) . ?
C6 C5 1.480(4) . ?
C16 C15 1.380(4) . ?
C16 C17 1.478(4) . ?
C17 C18 1.378(4) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9300 . ?
C15 C8 1.398(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.383(4) . ?
C14 C9 1.386(4) . ?
C14 H14 0.9300 . ?
C8 C9 1.482(4) . ?
C5 C4 1.379(4) . ?
C13 C12 1.392(4) . ?
C12 C11 1.384(5) . ?
C9 C10 1.388(4) . ?
C21 C20 1.373(5) . ?
C21 H21 0.9300 . ?
C11 C10 1.387(4) . ?
C10 H10 0.9300 . ?
C25 H25 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 C3 1.385(5) . ?
C4 H4 0.9300 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C1 C2 1.371(5) . ?
C1 H1 0.9300 . ?
C20 H20 0.9300 . ?
C26 C27 1.341(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 CU01 N4 167.10(11) . . ?
N2 CU01 N3 80.20(9) . . ?
N4 CU01 N3 101.98(10) . . ?
N2 CU01 N1 79.75(10) . . ?
N4 CU01 N1 97.94(11) . . ?
N3 CU01 N1 159.88(10) . . ?
N2 CU01 O1 95.26(10) . . ?
N4 CU01 O1 97.25(10) . . ?
N3 CU01 O1 94.06(9) . . ?
N1 CU01 O1 86.17(9) . . ?
O3 CL1 O4 112.25(19) . . ?
O3 CL1 O2 109.87(18) . . ?
O4 CL1 O2 109.19(19) . . ?
O3 CL1 O1 108.61(17) . . ?
O4 CL1 O1 108.53(17) . . ?
O2 CL1 O1 108.30(17) . . ?
O10 CL2 O8 112.4(5) . . ?
O10 CL2 O11 103.9(6) . . ?
O8 CL2 O11 107.0(5) . . ?
O10 CL2 O9 109.9(3) . . ?
O8 CL2 O9 113.1(3) . . ?
O11 CL2 O9 110.0(3) . . ?
C12 O6 C23 115.0(3) . . ?
C6 N2 C16 121.6(2) . . ?
C6 N2 CU01 119.50(19) . . ?
C16 N2 CU01 118.72(18) . . ?
CL1 O1 CU01 127.41(15) . . ?
C11 O5 C22 118.2(3) . . ?
C21 N3 C17 118.5(3) . . ?
C21 N3 CU01 126.9(2) . . ?
C17 N3 CU01 114.14(18) . . ?
C13 O7 C24 117.7(2) . . ?
C25 N4 C26 105.5(3) . . ?
C25 N4 CU01 129.5(2) . . ?
C26 N4 CU01 124.8(2) . . ?
C25 N5 C27 107.3(3) . . ?
C25 N5 C28 125.9(3) . . ?
C27 N5 C28 126.9(3) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 CU01 127.3(2) . . ?
C5 N1 CU01 114.19(19) . . ?
N2 C6 C7 120.5(3) . . ?
N2 C6 C5 112.6(2) . . ?
C7 C6 C5 126.9(3) . . ?
N2 C16 C15 120.6(2) . . ?
N2 C16 C17 112.8(2) . . ?
C15 C16 C17 126.6(3) . . ?
N3 C17 C18 121.9(3) . . ?
N3 C17 C16 113.8(2) . . ?
C18 C17 C16 124.2(3) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C16 C15 C8 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C8 C15 H15 120.3 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C7 C8 C15 118.3(2) . . ?
C7 C8 C9 121.2(3) . . ?
C15 C8 C9 120.5(3) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 113.8(3) . . ?
C4 C5 C6 124.4(3) . . ?
O7 C13 C14 125.0(3) . . ?
O7 C13 C12 115.2(3) . . ?
C14 C13 C12 119.8(3) . . ?
O6 C12 C11 120.5(3) . . ?
O6 C12 C13 119.6(3) . . ?
C11 C12 C13 119.9(3) . . ?
C14 C9 C10 120.3(3) . . ?
C14 C9 C8 118.6(3) . . ?
C10 C9 C8 120.9(3) . . ?
N3 C21 C20 122.6(3) . . ?
N3 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
O5 C11 C12 114.7(3) . . ?
O5 C11 C10 124.8(3) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N4 C25 N5 111.1(3) . . ?
N4 C25 H25 124.5 . . ?
N5 C25 H25 124.5 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C27 C26 N4 109.4(3) . . ?
C27 C26 H26 125.3 . . ?
N4 C26 H26 125.3 . . ?
C26 C27 N5 106.7(3) . . ?
C26 C27 H27 126.7 . . ?
N5 C27 H27 126.7 . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_ASKBSJ228_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1977157'
loop_
_audit_author_name
_audit_author_address
'Kishalay Bhar'
;Central University of Rajasthan
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H45 Cl2 Cu N7 O14'
_chemical_formula_weight         1102.36

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                   9.6483(4)
_cell_length_b                   12.9618(6)
_cell_length_c                   20.9170(9)
_cell_angle_alpha                91.460(3)
_cell_angle_beta                 100.086(3)
_cell_angle_gamma                107.065(3)
_cell_volume                     2453.82(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.35

_exptl_crystal_description       rectangular
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34880
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.279
_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             8613
_reflns_number_gt                7509
_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-2014/7 (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)+(0.0597P)²+8.4928P] 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         8613
_refine_ls_number_parameters     674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.1962
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.39886(7) 0.63901(5) 0.72724(3) 0.0411(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8770(2) 0.84396(14) 0.09741(9) 0.0784(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9267(2) 0.7241(2) 0.52888(10) 0.0910(6) Uani 1 1 d . . . . .
O11 O 0.6231(5) 0.8521(4) 0.32510(19) 0.0614(11) Uani 1 1 d . . . . .
O8 O 0.3867(5) 0.6599(3) 1.16847(16) 0.0571(10) Uani 1 1 d . . . . .
N5 N 0.3850(4) 0.5801(3) 0.81402(18) 0.0357(9) Uani 1 1 d . . . . .
N2 N 0.4076(4) 0.7026(3) 0.64414(18) 0.0352(9) Uani 1 1 d . . . . .
O10 O -0.0150(5) 0.3622(4) 1.07862(19) 0.0657(12) Uani 1 1 d . . . . .
O13 O 0.2442(5) 0.9935(4) 0.3513(2) 0.0638(11) Uani 1 1 d . . . . .
N1 N 0.3020(5) 0.7633(3) 0.73838(19) 0.0418(10) Uani 1 1 d . . . . .
O9 O 0.1427(5) 0.5114(4) 1.18036(19) 0.0652(12) Uani 1 1 d . . . . .
O12 O 0.4365(5) 0.9611(4) 0.2811(2) 0.0716(13) Uani 1 1 d . . . . .
N6 N 0.6063(5) 0.7392(4) 0.7914(2) 0.0452(10) Uani 1 1 d . . . . .
N4 N 0.1882(5) 0.5017(4) 0.70601(19) 0.0468(11) Uani 1 1 d . . . . .
N3 N 0.5041(5) 0.5446(3) 0.6816(2) 0.0458(10) Uani 1 1 d . . . . .
C00G C 0.4323(5) 0.8430(4) 0.4636(2) 0.0363(10) Uani 1 1 d . . . . .
C00H C 0.4863(6) 0.7123(4) 0.5433(2) 0.0382(11) Uani 1 1 d . . . . .
H00H H 0.5338 0.6870 0.5142 0.046 Uiso 1 1 calc R U . . .
C00I C 0.3514(5) 0.7848(4) 0.6312(2) 0.0359(10) Uani 1 1 d . . . . .
C00J C 0.4748(5) 0.6666(4) 0.6013(2) 0.0351(10) Uani 1 1 d . . . . .
C00K C 0.2877(5) 0.8176(4) 0.6849(2) 0.0389(11) Uani 1 1 d . . . . .
C00L C 0.3260(6) 0.5370(4) 0.9378(2) 0.0377(11) Uani 1 1 d . . . . .
C00M C 0.4826(5) 0.6321(4) 0.8669(2) 0.0363(10) Uani 1 1 d . . . . .
C00N C 0.4274(5) 0.7961(4) 0.5277(2) 0.0363(10) Uani 1 1 d . . . . .
C00O C 0.5349(6) 0.8295(4) 0.4269(2) 0.0396(11) Uani 1 1 d . . . . .
H00O H 0.6047 0.7959 0.4438 0.048 Uiso 1 1 calc R U . . .
C00P C 0.2615(5) 0.5037(4) 0.8208(2) 0.0361(10) Uani 1 1 d . . . . .
C00Q C 0.4567(5) 0.6111(4) 0.9291(2) 0.0388(11) Uani 1 1 d . . . . .
H00Q H 0.5272 0.6469 0.9652 0.047 Uiso 1 1 calc R U . . .
C00R C 0.2847(6) 0.5231(4) 1.0032(2) 0.0392(11) Uani 1 1 d . . . . .
C00S C 0.1626(5) 0.4493(4) 0.7595(2) 0.0387(11) Uani 1 1 d . . . . .
C00T C 0.5315(6) 0.5764(4) 0.6230(2) 0.0384(11) Uani 1 1 d . . . . .
C00U C 0.3599(6) 0.8324(4) 0.5737(2) 0.0389(11) Uani 1 1 d . . . . .
H00U H 0.3204 0.8891 0.5653 0.047 Uiso 1 1 calc R U . . .
C00V C 0.6134(5) 0.7177(4) 0.8536(2) 0.0392(11) Uani 1 1 d . . . . .
O3 O 0.7559(7) 0.7564(4) 0.0687(3) 0.0948(18) Uani 1 1 d . . . . .
C00X C 0.3643(6) 0.5962(4) 1.0561(2) 0.0428(12) Uani 1 1 d . . . . .
H00X H 0.4498 0.6498 1.0518 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.3169(6) 0.5898(4) 1.1152(2) 0.0447(12) Uani 1 1 d . . . . .
C00Z C 0.5321(6) 0.8663(4) 0.3656(2) 0.0446(12) Uani 1 1 d . . . . .
C010 C 0.1596(6) 0.4425(4) 1.0104(2) 0.0458(12) Uani 1 1 d . . . . .
H010 H 0.1070 0.3923 0.9755 0.055 Uiso 1 1 calc R U . . .
C011 C 0.3343(6) 0.9371(4) 0.3788(3) 0.0456(12) Uani 1 1 d . . . . .
C012 C 0.2293(6) 0.4820(4) 0.8818(2) 0.0400(11) Uani 1 1 d . . . . .
H012 H 0.1419 0.4299 0.8855 0.048 Uiso 1 1 calc R U . . .
C013 C 0.3328(6) 0.8970(4) 0.4393(2) 0.0444(12) Uani 1 1 d . . . . .
H013 H 0.2649 0.9063 0.4637 0.053 Uiso 1 1 calc R U . . .
C014 C 0.1912(6) 0.5098(5) 1.1221(2) 0.0483(13) Uani 1 1 d . . . . .
C015 C 0.4326(6) 0.9202(4) 0.3406(2) 0.0460(12) Uani 1 1 d . . . . .
C016 C 0.6071(6) 0.5283(4) 0.5882(3) 0.0476(12) Uani 1 1 d . . . . .
H016 H 0.6254 0.5510 0.5479 0.057 Uiso 1 1 calc R U . . .
C017 C 0.0536(7) 0.3530(5) 0.7557(3) 0.0562(15) Uani 1 1 d . . . . .
H017 H 0.0363 0.3181 0.7932 0.067 Uiso 1 1 calc R U . . .
C018 C 0.2592(7) 0.7942(5) 0.7910(3) 0.0545(14) Uani 1 1 d . . . . .
H018 H 0.2700 0.7571 0.8281 0.065 Uiso 1 1 calc R U . . .
C019 C 0.1120(6) 0.4361(5) 1.0692(3) 0.0493(13) Uani 1 1 d . . . . .
C01A C 0.2248(7) 0.8995(5) 0.6827(3) 0.0512(13) Uani 1 1 d . . . . .
H01A H 0.2112 0.9337 0.6446 0.061 Uiso 1 1 calc R U . . .
C01B C 0.7322(6) 0.7735(5) 0.9013(3) 0.0565(15) Uani 1 1 d . . . . .
H01B H 0.7374 0.7558 0.9443 0.068 Uiso 1 1 calc R U . . .
C01C C 0.7165(7) 0.8201(5) 0.7763(3) 0.0575(15) Uani 1 1 d . . . . .
H01C H 0.7117 0.8362 0.7331 0.069 Uiso 1 1 calc R U . . .
C01D C 0.1055(7) 0.4575(6) 0.6484(3) 0.0622(16) Uani 1 1 d . . . . .
H01D H 0.1229 0.4939 0.6115 0.075 Uiso 1 1 calc R U . . .
C01E C 0.5507(7) 0.4646(5) 0.7058(3) 0.0575(15) Uani 1 1 d . . . . .
H01E H 0.5319 0.4433 0.7463 0.069 Uiso 1 1 calc R U . . .
C01F C 0.6558(7) 0.4447(5) 0.6146(3) 0.0594(16) Uani 1 1 d . . . . .
H01F H 0.7085 0.4112 0.5924 0.071 Uiso 1 1 calc R U . . .
C01G C 0.2002(7) 0.8774(5) 0.7929(3) 0.0600(16) Uani 1 1 d . . . . .
H01G H 0.1731 0.8975 0.8307 0.072 Uiso 1 1 calc R U . . .
C01H C 0.1817(7) 0.9309(5) 0.7379(3) 0.0628(16) Uani 1 1 d . . . . .
H01H H 0.1408 0.9875 0.7376 0.075 Uiso 1 1 calc R U . . .
C01I C 0.6248(8) 0.4123(5) 0.6738(3) 0.0635(17) Uani 1 1 d . . . . .
H01I H 0.6541 0.3554 0.6918 0.076 Uiso 1 1 calc R U . . .
O5 O 0.7971(7) 0.6810(9) 0.4858(3) 0.154(4) Uani 1 1 d . . . . .
C01K C -0.0035(7) 0.3613(6) 0.6416(3) 0.0638(17) Uani 1 1 d . . . . .
H01K H -0.0588 0.3323 0.6006 0.077 Uiso 1 1 calc R U . . .
C01L C 0.8338(7) 0.8790(5) 0.8211(3) 0.0650(17) Uani 1 1 d . . . . .
H01L H 0.9074 0.9346 0.8087 0.078 Uiso 1 1 calc R U . . .
C2 C 0.1038(8) 0.4137(6) 1.2110(3) 0.0682(18) Uani 1 1 d . . . . .
H2A H 0.0062 0.3704 1.1906 0.102 Uiso 1 1 calc R U . . .
H2B H 0.1061 0.4298 1.2563 0.102 Uiso 1 1 calc R U . . .
H2C H 0.1728 0.3747 1.2068 0.102 Uiso 1 1 calc R U . . .
C01N C 0.8428(7) 0.8560(5) 0.8840(3) 0.0696(19) Uani 1 1 d . . . . .
H01N H 0.9230 0.8956 0.9154 0.084 Uiso 1 1 calc R U . . .
C1 C -0.0965(7) 0.2841(6) 1.0284(3) 0.0698(18) Uani 1 1 d . . . . .
H1A H -0.1219 0.3190 0.9901 0.105 Uiso 1 1 calc R U . . .
H1B H -0.1851 0.2410 1.0412 0.105 Uiso 1 1 calc R U . . .
H1C H -0.0387 0.2385 1.0193 0.105 Uiso 1 1 calc R U . . .
C6 C 0.7361(8) 0.8064(6) 0.3498(3) 0.0722(19) Uani 1 1 d . . . . .
H6A H 0.7958 0.8481 0.3888 0.108 Uiso 1 1 calc R U . . .
H6B H 0.7966 0.8069 0.3178 0.108 Uiso 1 1 calc R U . . .
H6C H 0.6926 0.7332 0.3593 0.108 Uiso 1 1 calc R U . . .
C01Q C -0.0305(7) 0.3079(5) 0.6956(3) 0.0675(18) Uani 1 1 d . . . . .
H01Q H -0.1046 0.2420 0.6920 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5229(8) 0.7369(6) 1.1646(3) 0.074(2) Uani 1 1 d . . . . .
H3A H 0.5903 0.7002 1.1543 0.110 Uiso 1 1 calc R U . . .
H3B H 0.5637 0.7788 1.2058 0.110 Uiso 1 1 calc R U . . .
H3C H 0.5072 0.7841 1.1313 0.110 Uiso 1 1 calc R U . . .
O4 O 0.8599(9) 0.8804(7) 0.1565(4) 0.167(4) Uani 1 1 d . . . . .
C4 C 0.1544(9) 1.0241(7) 0.3903(4) 0.086(2) Uani 1 1 d . . . . .
H4A H 0.0856 0.9604 0.4016 0.129 Uiso 1 1 calc R U . . .
H4B H 0.1013 1.0675 0.3664 0.129 Uiso 1 1 calc R U . . .
H4C H 0.2155 1.0652 0.4293 0.129 Uiso 1 1 calc R U . . .
O1 O 0.9993(9) 0.8014(8) 0.1126(4) 0.152(3) Uani 1 1 d . . . . .
C5 C 0.3244(10) 0.9025(7) 0.2290(3) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.3152 0.8267 0.2298 0.130 Uiso 1 1 calc R U . . .
H5B H 0.3495 0.9272 0.1885 0.130 Uiso 1 1 calc R U . . .
H5C H 0.2324 0.9136 0.2335 0.130 Uiso 1 1 calc R U . . .
O7 O 0.9026(11) 0.7326(7) 0.5907(4) 0.176(4) Uani 1 1 d . . . . .
O6 O 1.0089(10) 0.8249(9) 0.5116(6) 0.196(5) Uani 1 1 d . . . . .
O2 O 0.9137(13) 0.9195(7) 0.0551(5) 0.229(6) Uani 1 1 d . . . . .
N7 N 0.4631(13) 0.8668(12) 0.9458(9) 0.236(8) Uani 1 1 d . . . . .
C020 C 0.5629(16) 0.9435(13) 0.9495(9) 0.176(7) Uani 1 1 d . . . . .
O14 O 1.0184(11) 0.6640(9) 0.5272(5) 0.191(4) Uani 1 1 d . . . . .
C7 C 0.6983(16) 1.0302(12) 0.9573(8) 0.185(6) Uani 1 1 d . . . . .
H7A H 0.7377 1.0500 1.0028 0.277 Uiso 1 1 calc R U . . .
H7B H 0.6799 1.0915 0.9367 0.277 Uiso 1 1 calc R U . . .
H7C H 0.7680 1.0072 0.9375 0.277 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
Cu01 N2 1.947(4) . ?
Cu01 N5 1.998(4) . ?
Cu01 N3 2.109(5) . ?
Cu01 N1 2.112(4) . ?
Cu01 N6 2.223(4) . ?
Cu01 N4 2.240(4) . ?
Cl2 O2 1.347(7) . ?
Cl2 O4 1.365(7) . ?
Cl2 O3 1.399(5) . ?
Cl2 O1 1.435(8) . ?
Cl1 O14 1.344(9) . ?
Cl1 O7 1.361(7) . ?
Cl1 O5 1.363(7) . ?
Cl1 O6 1.408(8) . ?
O11 C00Z 1.368(6) . ?
O11 C6 1.415(8) . ?
O8 C00Y 1.359(6) . ?
O8 C3 1.415(8) . ?
N5 C00M 1.338(6) . ?
N5 C00P 1.340(6) . ?
N2 C00J 1.342(6) . ?
N2 C00I 1.343(6) . ?
O10 C019 1.365(7) . ?
O10 C1 1.391(8) . ?
O13 C011 1.356(6) . ?
O13 C4 1.417(9) . ?
N1 C018 1.333(7) . ?
N1 C00K 1.344(6) . ?
O9 C014 1.383(6) . ?
O9 C2 1.415(8) . ?
O12 C015 1.367(6) . ?
O12 C5 1.413(9) . ?
N6 C00V 1.330(6) . ?
N6 C01C 1.345(7) . ?
N4 C01D 1.332(7) . ?
N4 C00S 1.345(6) . ?
N3 C01E 1.326(7) . ?
N3 C00T 1.348(6) . ?
C00G C013 1.383(7) . ?
C00G C00O 1.400(7) . ?
C00G C00N 1.487(6) . ?
C00H C00J 1.372(6) . ?
C00H C00N 1.386(7) . ?
C00H H00H 0.9300 . ?
C00I C00U 1.369(6) . ?
C00I C00K 1.480(6) . ?
C00J C00T 1.479(7) . ?
C00K C01A 1.367(7) . ?
C00L C00Q 1.386(7) . ?
C00L C012 1.391(7) . ?
C00L C00R 1.491(6) . ?
C00M C00Q 1.387(6) . ?
C00M C00V 1.490(7) . ?
C00N C00U 1.396(7) . ?
C00O C00Z 1.378(7) . ?
C00O H00O 0.9300 . ?
C00P C012 1.383(6) . ?
C00P C00S 1.477(6) . ?
C00Q H00Q 0.9300 . ?
C00R C010 1.380(7) . ?
C00R C00X 1.390(7) . ?
C00S C017 1.366(7) . ?
C00T C016 1.371(7) . ?
C00U H00U 0.9300 . ?
C00V C01B 1.382(7) . ?
C00X C00Y 1.388(7) . ?
C00X H00X 0.9300 . ?
C00Y C014 1.378(8) . ?
C00Z C015 1.385(8) . ?
C010 C019 1.382(7) . ?
C010 H010 0.9300 . ?
C011 C013 1.382(7) . ?
C011 C015 1.401(8) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C019 1.394(8) . ?
C016 C01F 1.392(8) . ?
C016 H016 0.9300 . ?
C017 C01Q 1.381(8) . ?
C017 H017 0.9300 . ?
C018 C01G 1.362(8) . ?
C018 H018 0.9300 . ?
C01A C01H 1.383(8) . ?
C01A H01A 0.9300 . ?
C01B C01N 1.378(8) . ?
C01B H01B 0.9300 . ?
C01C C01L 1.351(9) . ?
C01C H01C 0.9300 . ?
C01D C01K 1.361(9) . ?
C01D H01D 0.9300 . ?
C01E C01I 1.358(9) . ?
C01E H01E 0.9300 . ?
C01F C01I 1.373(9) . ?
C01F H01F 0.9300 . ?
C01G C01H 1.370(9) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01K C01Q 1.364(9) . ?
C01K H01K 0.9300 . ?
C01L C01N 1.350(9) . ?
C01L H01L 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C01N H01N 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C01Q H01Q 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N7 C020 1.153(17) . ?
C020 C7 1.432(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu01 N5 176.74(16) . . ?
N2 Cu01 N3 78.62(16) . . ?
N5 Cu01 N3 104.63(16) . . ?
N2 Cu01 N1 78.64(16) . . ?
N5 Cu01 N1 98.11(16) . . ?
N3 Cu01 N1 157.22(16) . . ?
N2 Cu01 N6 103.24(16) . . ?
N5 Cu01 N6 76.49(15) . . ?
N3 Cu01 N6 94.14(17) . . ?
N1 Cu01 N6 89.75(17) . . ?
N2 Cu01 N4 103.42(16) . . ?
N5 Cu01 N4 76.97(15) . . ?
N3 Cu01 N4 89.75(17) . . ?
N1 Cu01 N4 96.80(17) . . ?
N6 Cu01 N4 153.30(15) . . ?
O2 Cl2 O4 116.2(7) . . ?
O2 Cl2 O3 111.6(4) . . ?
O4 Cl2 O3 111.5(4) . . ?
O2 Cl2 O1 106.3(7) . . ?
O4 Cl2 O1 104.3(6) . . ?
O3 Cl2 O1 105.9(5) . . ?
O14 Cl1 O7 109.0(7) . . ?
O14 Cl1 O5 111.3(7) . . ?
O7 Cl1 O5 111.1(6) . . ?
O14 Cl1 O6 102.4(7) . . ?
O7 Cl1 O6 110.9(7) . . ?
O5 Cl1 O6 111.9(6) . . ?
C00Z O11 C6 118.1(4) . . ?
C00Y O8 C3 117.3(4) . . ?
C00M N5 C00P 119.8(4) . . ?
C00M N5 Cu01 119.7(3) . . ?
C00P N5 Cu01 119.0(3) . . ?
C00J N2 C00I 120.6(4) . . ?
C00J N2 Cu01 119.6(3) . . ?
C00I N2 Cu01 119.8(3) . . ?
C019 O10 C1 119.0(5) . . ?
C011 O13 C4 117.5(5) . . ?
C018 N1 C00K 118.4(5) . . ?
C018 N1 Cu01 128.2(4) . . ?
C00K N1 Cu01 113.3(3) . . ?
C014 O9 C2 118.4(5) . . ?
C015 O12 C5 116.1(5) . . ?
C00V N6 C01C 118.0(5) . . ?
C00V N6 Cu01 112.9(3) . . ?
C01C N6 Cu01 129.0(4) . . ?
C01D N4 C00S 118.7(5) . . ?
C01D N4 Cu01 128.7(4) . . ?
C00S N4 Cu01 111.5(3) . . ?
C01E N3 C00T 119.0(5) . . ?
C01E N3 Cu01 127.2(4) . . ?
C00T N3 Cu01 113.7(3) . . ?
C013 C00G C00O 119.8(4) . . ?
C013 C00G C00N 120.2(4) . . ?
C00O C00G C00N 120.0(4) . . ?
C00J C00H C00N 120.4(4) . . ?
C00J C00H H00H 119.8 . . ?
C00N C00H H00H 119.8 . . ?
N2 C00I C00U 120.6(4) . . ?
N2 C00I C00K 113.4(4) . . ?
C00U C00I C00K 126.0(5) . . ?
N2 C00J C00H 120.7(4) . . ?
N2 C00J C00T 113.9(4) . . ?
C00H C00J C00T 125.4(4) . . ?
N1 C00K C01A 121.6(4) . . ?
N1 C00K C00I 114.7(4) . . ?
C01A C00K C00I 123.7(4) . . ?
C00Q C00L C012 116.7(4) . . ?
C00Q C00L C00R 121.9(4) . . ?
C012 C00L C00R 121.1(5) . . ?
N5 C00M C00Q 121.3(4) . . ?
N5 C00M C00V 115.1(4) . . ?
C00Q C00M C00V 123.4(4) . . ?
C00H C00N C00U 117.3(4) . . ?
C00H C00N C00G 121.2(4) . . ?
C00U C00N C00G 121.5(4) . . ?
C00Z C00O C00G 119.8(5) . . ?
C00Z C00O H00O 120.1 . . ?
C00G C00O H00O 120.1 . . ?
N5 C00P C012 120.8(4) . . ?
N5 C00P C00S 115.6(4) . . ?
C012 C00P C00S 123.6(4) . . ?
C00M C00Q C00L 120.3(4) . . ?
C00M C00Q H00Q 119.8 . . ?
C00L C00Q H00Q 119.8 . . ?
C010 C00R C00X 119.4(4) . . ?
C010 C00R C00L 119.9(4) . . ?
C00X C00R C00L 120.5(5) . . ?
N4 C00S C017 121.4(5) . . ?
N4 C00S C00P 114.7(4) . . ?
C017 C00S C00P 123.9(5) . . ?
N3 C00T C016 121.5(5) . . ?
N3 C00T C00J 114.0(4) . . ?
C016 C00T C00J 124.4(4) . . ?
C00I C00U C00N 120.4(5) . . ?
C00I C00U H00U 119.8 . . ?
C00N C00U H00U 119.8 . . ?
N6 C00V C01B 121.6(5) . . ?
N6 C00V C00M 114.7(4) . . ?
C01B C00V C00M 123.6(5) . . ?
C00Y C00X C00R 120.5(5) . . ?
C00Y C00X H00X 119.8 . . ?
C00R C00X H00X 119.8 . . ?
O8 C00Y C014 116.1(5) . . ?
O8 C00Y C00X 123.9(5) . . ?
C014 C00Y C00X 120.0(5) . . ?
O11 C00Z C00O 123.8(5) . . ?
O11 C00Z C015 115.2(4) . . ?
C00O C00Z C015 121.0(5) . . ?
C019 C010 C00R 120.3(5) . . ?
C019 C010 H010 119.9 . . ?
C00R C010 H010 119.9 . . ?
O13 C011 C013 124.7(5) . . ?
O13 C011 C015 114.9(5) . . ?
C013 C011 C015 120.5(5) . . ?
C00P C012 C00L 120.9(5) . . ?
C00P C012 H012 119.6 . . ?
C00L C012 H012 119.6 . . ?
C011 C013 C00G 120.1(5) . . ?
C011 C013 H013 120.0 . . ?
C00G C013 H013 120.0 . . ?
C00Y C014 O9 117.8(5) . . ?
C00Y C014 C019 119.5(5) . . ?
O9 C014 C019 122.5(5) . . ?
O12 C015 C00Z 120.1(5) . . ?
O12 C015 C011 120.9(5) . . ?
C00Z C015 C011 118.9(5) . . ?
C00T C016 C01F 118.6(5) . . ?
C00T C016 H016 120.7 . . ?
C01F C016 H016 120.7 . . ?
C00S C017 C01Q 119.2(6) . . ?
C00S C017 H017 120.4 . . ?
C01Q C017 H017 120.4 . . ?
N1 C018 C01G 123.0(5) . . ?
N1 C018 H018 118.5 . . ?
C01G C018 H018 118.5 . . ?
O10 C019 C010 123.3(5) . . ?
O10 C019 C014 116.2(5) . . ?
C010 C019 C014 120.4(5) . . ?
C00K C01A C01H 119.2(5) . . ?
C00K C01A H01A 120.4 . . ?
C01H C01A H01A 120.4 . . ?
C01N C01B C00V 118.6(5) . . ?
C01N C01B H01B 120.7 . . ?
C00V C01B H01B 120.7 . . ?
N6 C01C C01L 123.1(5) . . ?
N6 C01C H01C 118.5 . . ?
C01L C01C H01C 118.5 . . ?
N4 C01D C01K 122.5(6) . . ?
N4 C01D H01D 118.7 . . ?
C01K C01D H01D 118.7 . . ?
N3 C01E C01I 122.8(6) . . ?
N3 C01E H01E 118.6 . . ?
C01I C01E H01E 118.6 . . ?
C01I C01F C016 119.0(6) . . ?
C01I C01F H01F 120.5 . . ?
C016 C01F H01F 120.5 . . ?
C018 C01G C01H 118.6(5) . . ?
C018 C01G H01G 120.7 . . ?
C01H C01G H01G 120.7 . . ?
C01G C01H C01A 119.1(6) . . ?
C01G C01H H01H 120.4 . . ?
C01A C01H H01H 120.4 . . ?
C01E C01I C01F 119.0(5) . . ?
C01E C01I H01I 120.5 . . ?
C01F C01I H01I 120.5 . . ?
C01Q C01K C01D 119.0(5) . . ?
C01Q C01K H01K 120.5 . . ?
C01D C01K H01K 120.5 . . ?
C01C C01L C01N 119.1(6) . . ?
C01C C01L H01L 120.4 . . ?
C01N C01L H01L 120.4 . . ?
O9 C2 H2A 109.5 . . ?
O9 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O9 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01L C01N C01B 119.5(6) . . ?
C01L C01N H01N 120.2 . . ?
C01B C01N H01N 120.2 . . ?
O10 C1 H1A 109.5 . . ?
O10 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O10 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O11 C6 H6A 109.5 . . ?
O11 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O11 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01K C01Q C017 119.1(6) . . ?
C01K C01Q H01Q 120.4 . . ?
C017 C01Q H01Q 120.4 . . ?
O8 C3 H3A 109.5 . . ?
O8 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O8 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O13 C4 H4A 109.5 . . ?
O13 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O13 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O12 C5 H5A 109.5 . . ?
O12 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O12 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N7 C020 C7 173(2) . . ?
C020 C7 H7A 109.5 . . ?
C020 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C020 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         1.386
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.086

