# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_Cu7_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1905852'
loop_
_audit_author_name
_audit_author_address
'Mohd. Muddassir'
;Aligarh Muslim University
India
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2020-11-02 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         'C15 H28 Cu N6 O2, 2(Cl O4), H2 O'
_chemical_formula_sum            'C15 H30 Cl2 Cu N6 O11'
_chemical_formula_weight         604.89

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

_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                   10.1667(12)
_cell_length_b                   12.3453(13)
_cell_length_c                   12.6574(15)
_cell_angle_alpha                62.592(4)
_cell_angle_beta                 68.790(5)
_cell_angle_gamma                68.138(4)
_cell_volume                     1273.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.3163
_cell_measurement_theta_max      30.0760

_exptl_crystal_description       fragment
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.131
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            76237
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         30.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7831
_reflns_number_gt                5408
_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       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_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)+(0.0361P)²+1.4274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7831
_refine_ls_number_parameters     340
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.2326(4) 0.0702(3) 0.0691(3) 0.0344(7) Uani 1 1 d . . . . .
H1A H 0.285080 0.127116 -0.004163 0.052 Uiso 1 1 calc R U . . .
H1B H 0.153705 0.118786 0.114585 0.052 Uiso 1 1 calc R U . . .
H1C H 0.191558 0.026913 0.044954 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3348(3) -0.0245(3) 0.1479(2) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.4097(3) -0.1477(3) 0.1566(3) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.405562 -0.189995 0.111736 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4899(3) -0.1960(3) 0.2418(3) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.5918(4) -0.3217(3) 0.2888(3) 0.0379(7) Uani 1 1 d . . . . .
H5A H 0.550321 -0.387996 0.301482 0.057 Uiso 1 1 calc R U . . .
H5B H 0.606244 -0.334310 0.366500 0.057 Uiso 1 1 calc R U . . .
H5C H 0.685622 -0.325196 0.229082 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3142(3) 0.4154(3) -0.0062(2) 0.0262(6) Uani 1 1 d . . . . .
H6A H 0.339387 0.468406 -0.093003 0.039 Uiso 1 1 calc R U . . .
H6B H 0.257526 0.468931 0.041192 0.039 Uiso 1 1 calc R U . . .
H6C H 0.256385 0.361266 0.004686 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4504(3) 0.3355(2) 0.0373(2) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.5920(3) 0.3500(2) -0.0185(2) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.622021 0.416006 -0.091825 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6800(3) 0.2495(3) 0.0543(2) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.8401(3) 0.2129(3) 0.0436(3) 0.0391(8) Uani 1 1 d . . . . .
H10A H 0.885988 0.143879 0.013650 0.059 Uiso 1 1 calc R U . . .
H10B H 0.858764 0.185251 0.124024 0.059 Uiso 1 1 calc R U . . .
H10C H 0.880766 0.285404 -0.013841 0.059 Uiso 1 1 calc R U . . .
C11 C -0.0393(3) 0.3883(3) 0.2076(3) 0.0310(6) Uani 1 1 d . . . . .
H11A H -0.024787 0.440272 0.119991 0.046 Uiso 1 1 calc R U . . .
H11B H -0.141110 0.414100 0.248628 0.046 Uiso 1 1 calc R U . . .
H11C H -0.015625 0.299560 0.219362 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0574(3) 0.4051(2) 0.2606(2) 0.0215(5) Uani 1 1 d . . . . .
C13 C 0.0418(3) 0.5081(2) 0.2864(3) 0.0269(6) Uani 1 1 d . . . . .
H13 H -0.035983 0.582042 0.276244 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1610(3) 0.4818(2) 0.3296(2) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.2050(4) 0.5522(3) 0.3753(3) 0.0367(7) Uani 1 1 d . . . . .
H15A H 0.206772 0.637095 0.313331 0.055 Uiso 1 1 calc R U . . .
H15B H 0.302239 0.507610 0.391599 0.055 Uiso 1 1 calc R U . . .
H15C H 0.134989 0.558155 0.450853 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3684(2) 0.00196(19) 0.22476(19) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.4631(2) -0.10380(19) 0.28100(19) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.502163 -0.111106 0.336395 0.024 Uiso 1 1 calc R U . . .
N3 N 0.4497(2) 0.23159(19) 0.14005(19) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.5914(2) 0.1803(2) 0.1478(2) 0.0215(5) Uani 1 1 d . . . . .
H4 H 0.621554 0.110251 0.206941 0.026 Uiso 1 1 calc R U . . .
N5 N 0.1806(2) 0.31840(19) 0.28693(19) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.2421(2) 0.36878(19) 0.32673(19) 0.0191(4) Uani 1 1 d . . . . .
H6 H 0.326018 0.331414 0.348286 0.023 Uiso 1 1 calc R U . . .
O1 O 0.1091(2) 0.09479(18) 0.35828(19) 0.0261(4) Uani 1 1 d D . . . .
H1D H 0.113(4) 0.0182(18) 0.380(3) 0.039 Uiso 1 1 d D U . . .
H1E H 0.048(3) 0.123(3) 0.411(3) 0.039 Uiso 1 1 d D U . . .
O2 O 0.3860(2) 0.06254(17) 0.42398(17) 0.0215(4) Uani 1 1 d D . . . .
H2A H 0.415(3) 0.097(3) 0.447(3) 0.032 Uiso 1 1 d D U . . .
H2B H 0.343(3) 0.015(3) 0.484(2) 0.032 Uiso 1 1 d D U . . .
O3 O 0.0964(2) -0.15037(19) 0.45188(19) 0.0271(4) Uani 1 1 d D . . . .
H3A H 0.074(4) -0.159(3) 0.400(3) 0.041 Uiso 1 1 d D U . . .
H3B H 0.170(3) -0.207(3) 0.471(3) 0.041 Uiso 1 1 d D U . . .
O4 O 0.9757(3) -0.0985(3) 0.2624(2) 0.0581(7) Uani 1 1 d . . . . .
O5 O 0.7193(2) -0.05546(18) 0.32265(18) 0.0325(5) Uani 1 1 d . . . . .
O6 O 0.8489(3) -0.1643(2) 0.1916(2) 0.0465(6) Uani 1 1 d . . . . .
O7 O 0.8605(3) -0.2601(2) 0.3968(2) 0.0516(7) Uani 1 1 d . . . . .
O8 O 0.4779(2) 0.23670(18) 0.46153(17) 0.0253(4) Uani 1 1 d . . . . .
O9 O 0.7257(2) 0.1623(2) 0.3801(2) 0.0366(5) Uani 1 1 d . . . . .
O10 O 0.6539(2) 0.32473(18) 0.45218(19) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.5947(3) 0.3648(2) 0.27242(19) 0.0429(6) Uani 1 1 d . . . . .
Cu1 Cu 0.28692(3) 0.15679(3) 0.26271(3) 0.01527(8) Uani 1 1 d . . . . .
Cl1 Cl 0.85225(7) -0.14470(6) 0.29257(6) 0.02292(14) Uani 1 1 d . . . . .
Cl2 Cl 0.61502(7) 0.27278(6) 0.39006(6) 0.02237(13) 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
C1 C2 1.488(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.336(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 N2 1.344(3) . ?
C4 C5 1.494(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.492(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N3 1.342(3) . ?
C7 C8 1.395(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 N4 1.347(3) . ?
C9 C10 1.490(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.488(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N5 1.342(3) . ?
C12 C13 1.395(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 N6 1.341(3) . ?
C14 C15 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N1 N2 1.358(3) . ?
N1 Cu1 1.987(2) . ?
N2 H2 0.8800 . ?
N3 N4 1.361(3) . ?
N3 Cu1 1.991(2) . ?
N4 H4 0.8800 . ?
N5 N6 1.356(3) . ?
N5 Cu1 1.990(2) . ?
N6 H6 0.8800 . ?
O1 Cu1 1.9784(19) . ?
O1 H1D 0.844(18) . ?
O1 H1E 0.837(18) . ?
O2 Cu1 2.2278(18) . ?
O2 H2A 0.798(18) . ?
O2 H2B 0.809(17) . ?
O3 H3A 0.823(18) . ?
O3 H3B 0.831(18) . ?
O4 Cl1 1.425(2) . ?
O5 Cl1 1.446(2) . ?
O6 Cl1 1.420(2) . ?
O7 Cl1 1.427(2) . ?
O8 Cl2 1.4625(19) . ?
O9 Cl2 1.434(2) . ?
O10 Cl2 1.437(2) . ?
O11 Cl2 1.429(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.2(2) . . ?
N1 C2 C1 121.5(2) . . ?
C3 C2 C1 129.3(2) . . ?
C4 C3 C2 107.0(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N2 C4 C3 106.1(2) . . ?
N2 C4 C5 122.3(3) . . ?
C3 C4 C5 131.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110.1(2) . . ?
N3 C7 C6 121.5(2) . . ?
C8 C7 C6 128.4(2) . . ?
C9 C8 C7 106.3(2) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N4 C9 C8 106.3(2) . . ?
N4 C9 C10 121.8(3) . . ?
C8 C9 C10 131.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.7(2) . . ?
N5 C12 C11 122.1(2) . . ?
C13 C12 C11 128.1(2) . . ?
C14 C13 C12 106.6(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N6 C14 C13 105.9(2) . . ?
N6 C14 C15 121.6(2) . . ?
C13 C14 C15 132.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 N1 N2 105.8(2) . . ?
C2 N1 Cu1 128.35(17) . . ?
N2 N1 Cu1 125.62(16) . . ?
C4 N2 N1 111.8(2) . . ?
C4 N2 H2 124.1 . . ?
N1 N2 H2 124.1 . . ?
C7 N3 N4 105.4(2) . . ?
C7 N3 Cu1 131.08(17) . . ?
N4 N3 Cu1 123.53(15) . . ?
C9 N4 N3 111.9(2) . . ?
C9 N4 H4 124.0 . . ?
N3 N4 H4 124.0 . . ?
C12 N5 N6 105.2(2) . . ?
C12 N5 Cu1 134.20(18) . . ?
N6 N5 Cu1 120.18(15) . . ?
C14 N6 N5 112.5(2) . . ?
C14 N6 H6 123.7 . . ?
N5 N6 H6 123.7 . . ?
Cu1 O1 H1D 120(2) . . ?
Cu1 O1 H1E 121(2) . . ?
H1D O1 H1E 110(3) . . ?
Cu1 O2 H2A 125(2) . . ?
Cu1 O2 H2B 115(2) . . ?
H2A O2 H2B 106(3) . . ?
H3A O3 H3B 109(3) . . ?
O1 Cu1 N1 86.83(8) . . ?
O1 Cu1 N5 88.65(8) . . ?
N1 Cu1 N5 170.70(8) . . ?
O1 Cu1 N3 169.34(9) . . ?
N1 Cu1 N3 91.93(8) . . ?
N5 Cu1 N3 91.01(8) . . ?
O1 Cu1 O2 92.95(8) . . ?
N1 Cu1 O2 91.30(8) . . ?
N5 Cu1 O2 97.05(8) . . ?
N3 Cu1 O2 97.66(8) . . ?
O6 Cl1 O4 109.70(16) . . ?
O6 Cl1 O7 110.15(16) . . ?
O4 Cl1 O7 109.34(17) . . ?
O6 Cl1 O5 109.05(13) . . ?
O4 Cl1 O5 110.44(16) . . ?
O7 Cl1 O5 108.16(13) . . ?
O11 Cl2 O9 111.22(15) . . ?
O11 Cl2 O10 110.09(13) . . ?
O9 Cl2 O10 109.59(13) . . ?
O11 Cl2 O8 108.41(12) . . ?
O9 Cl2 O8 108.45(12) . . ?
O10 Cl2 O8 109.03(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 N2 -0.2(3) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
N3 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C9 -177.4(3) . . . . ?
C7 C8 C9 N4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
N5 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -177.7(3) . . . . ?
C12 C13 C14 N6 0.8(3) . . . . ?
C12 C13 C14 C15 -178.2(3) . . . . ?
C3 C2 N1 N2 -0.1(3) . . . . ?
C1 C2 N1 N2 -179.9(2) . . . . ?
C3 C2 N1 Cu1 -175.31(18) . . . . ?
C1 C2 N1 Cu1 4.9(4) . . . . ?
C3 C4 N2 N1 0.2(3) . . . . ?
C5 C4 N2 N1 179.4(3) . . . . ?
C2 N1 N2 C4 -0.1(3) . . . . ?
Cu1 N1 N2 C4 175.33(18) . . . . ?
C8 C7 N3 N4 -0.7(3) . . . . ?
C6 C7 N3 N4 177.2(2) . . . . ?
C8 C7 N3 Cu1 179.48(17) . . . . ?
C6 C7 N3 Cu1 -2.5(4) . . . . ?
C8 C9 N4 N3 -0.5(3) . . . . ?
C10 C9 N4 N3 179.4(3) . . . . ?
C7 N3 N4 C9 0.8(3) . . . . ?
Cu1 N3 N4 C9 -179.40(17) . . . . ?
C13 C12 N5 N6 -1.1(3) . . . . ?
C11 C12 N5 N6 176.9(2) . . . . ?
C13 C12 N5 Cu1 -173.59(19) . . . . ?
C11 C12 N5 Cu1 4.4(4) . . . . ?
C13 C14 N6 N5 -1.6(3) . . . . ?
C15 C14 N6 N5 177.5(2) . . . . ?
C12 N5 N6 C14 1.7(3) . . . . ?
Cu1 N5 N6 C14 175.45(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O2 0.88 2.56 3.050(3) 115.7 . yes
N2 H2 O5 0.88 2.47 3.141(3) 133.0 . yes
N2 H2 O8 0.88 2.34 3.071(3) 140.5 2_656 yes
N4 H4 O5 0.88 2.02 2.897(3) 171.0 . yes
N6 H6 O8 0.88 2.13 2.967(3) 159.7 . yes
O1 H1D O3 0.844(18) 1.896(19) 2.731(3) 170(3) . yes
O1 H1E O3 0.837(18) 1.902(19) 2.725(3) 167(3) 2_556 yes
O2 H2A O8 0.798(18) 2.14(2) 2.912(3) 163(3) . yes
O2 H2B O5 0.809(17) 2.53(3) 2.961(3) 115(3) 2_656 yes
O2 H2B O9 0.809(17) 2.24(2) 3.019(3) 161(3) 2_656 yes
O3 H3A O4 0.823(18) 2.03(2) 2.793(3) 154(3) 1_455 yes
O3 H3B O10 0.831(18) 2.07(2) 2.882(3) 165(3) 2_656 yes

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.095


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
