# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Cu(LNO2)2
_database_code_depnum_ccdc_archive 'CCDC 2171639'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;University Santiago de Compostela
Spain
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;

_audit_creation_date             2021-10-18T12:32:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H18 Cu N8 O10, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C26 H36 Cu N10 O14'
_chemical_formula_weight         776.19

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3942(4)
_cell_length_b                   8.0737(4)
_cell_length_c                   15.2816(8)
_cell_angle_alpha                102.804(2)
_cell_angle_beta                 92.714(2)
_cell_angle_gamma                109.580(2)
_cell_volume                     830.79(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.28
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             403

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_T_max  0.9705
_shelx_estimated_absorpt_T_min   0.93
_shelx_estimated_absorpt_T_max   0.971

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_number            30694
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             4111
_reflns_number_gt                3732
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+0.5661P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4111
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 1 1 0.5 0.01244(7) Uani 1 2 d S . P . .
N4 N 0.29729(19) -0.07070(16) 0.05292(9) 0.0195(3) Uani 1 1 d . . . . .
O3 O 0.14094(18) -0.10469(17) 0.00883(9) 0.0339(3) Uani 1 1 d . . . . .
O4 O 0.39800(17) -0.16470(14) 0.03672(8) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.3677(2) 0.09133(18) 0.12997(9) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.2487(2) 0.19037(19) 0.15316(10) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.125118 0.156443 0.119285 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3142(2) 0.34061(19) 0.22713(10) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.236647 0.412376 0.244251 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4947(2) 0.38442(18) 0.27574(9) 0.0138(3) Uani 1 1 d . . . . .
C5 C 0.6131(2) 0.28422(19) 0.25110(9) 0.0152(3) Uani 1 1 d . . . . .
H5 H 0.736484 0.317216 0.28501 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5495(2) 0.13600(19) 0.17672(10) 0.0164(3) Uani 1 1 d . . . . .
H6 H 0.628707 0.066563 0.158156 0.02 Uiso 1 1 calc R U . . .
N1 N 0.56600(16) 0.53865(15) 0.35213(8) 0.0126(2) Uani 1 1 d . . . . .
N2 N 0.75872(16) 0.63796(15) 0.36349(8) 0.0136(2) Uani 1 1 d . . . . .
N3 N 0.78629(16) 0.77142(15) 0.43438(8) 0.0123(2) Uani 1 1 d . . . . .
C7 C 0.61850(19) 0.76075(18) 0.46928(9) 0.0119(2) Uani 1 1 d . . . . .
C8 C 0.47237(19) 0.61088(18) 0.41651(9) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.2614(2) 0.53982(19) 0.42375(10) 0.0175(3) Uani 1 1 d . . . . .
H9A H 0.193912 0.595344 0.389118 0.026 Uiso 1 1 calc R U . . .
H9B H 0.241577 0.569739 0.487444 0.026 Uiso 1 1 calc R U . . .
H9C H 0.210028 0.40764 0.39945 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63089(19) 0.90633(18) 0.55102(9) 0.0125(2) Uani 1 1 d . . . . .
O1 O 0.48682(14) 0.90211(14) 0.58988(7) 0.0167(2) Uani 1 1 d . . . . .
O2 O 0.79924(14) 1.02902(13) 0.57595(6) 0.0144(2) Uani 1 1 d . . . . .
O5W O 0.90309(15) 1.15319(14) 0.39954(7) 0.0163(2) Uani 1 1 d . . . . .
H51 H 0.794(3) 1.151(3) 0.4109(14) 0.033(6) Uiso 1 1 d . . . . .
H52 H 0.886(3) 1.087(3) 0.3467(16) 0.038(6) Uiso 1 1 d . . . . .
O6W O 0.42548(17) 0.78637(15) 0.26119(8) 0.0223(2) Uani 1 1 d . . . . .
H61 H 0.534(3) 0.812(3) 0.2435(14) 0.031(5) Uiso 1 1 d . . . . .
H62 H 0.437(3) 0.874(3) 0.3062(16) 0.040(6) Uiso 1 1 d . . . . .
O7 O 0.83092(16) 0.92615(15) 0.22692(7) 0.0216(2) Uani 1 1 d . . . . .
C11 C 0.9254(2) 0.8237(2) 0.21467(10) 0.0179(3) Uani 1 1 d . . . . .
H11 H 1.036282 0.852211 0.257117 0.021 Uiso 1 1 calc R U . . .
N5 N 0.88255(18) 0.67726(17) 0.14652(8) 0.0192(3) Uani 1 1 d . . . . .
C12 C 1.0009(2) 0.5635(2) 0.13695(11) 0.0244(3) Uani 1 1 d . . . . .
H12A H 0.922166 0.440848 0.140166 0.037 Uiso 1 1 calc R U . . .
H12B H 1.109829 0.615454 0.185846 0.037 Uiso 1 1 calc R U . . .
H12C H 1.050407 0.557808 0.078411 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7147(3) 0.6233(3) 0.07899(11) 0.0300(4) Uani 1 1 d . . . . .
H13A H 0.646029 0.708681 0.093956 0.045 Uiso 1 1 calc R U . . .
H13B H 0.627822 0.500742 0.078252 0.045 Uiso 1 1 calc R U . . .
H13C H 0.756974 0.624186 0.019224 0.045 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.9701(9) 2_776 ?
Cu1 O2 1.9701(9) . ?
Cu1 N3 1.9959(11) . ?
Cu1 N3 1.9959(11) 2_776 ?
Cu1 O5W 2.3940(11) 2_776 ?
Cu1 O5W 2.3940(11) . ?
N4 O3 1.2237(17) . ?
N4 O4 1.2267(17) . ?
N4 C1 1.4736(17) . ?
C1 C2 1.384(2) . ?
C1 C6 1.385(2) . ?
C2 C3 1.3894(19) . ?
C2 H2 0.95 . ?
C3 C4 1.3898(19) . ?
C3 H3 0.95 . ?
C4 C5 1.3908(19) . ?
C4 N1 1.4314(17) . ?
C5 C6 1.3837(19) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
N1 N2 1.3611(15) . ?
N1 C8 1.3668(17) . ?
N2 N3 1.3002(16) . ?
N3 C7 1.3574(17) . ?
C7 C8 1.3750(18) . ?
C7 C10 1.4888(18) . ?
C8 C9 1.4896(18) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 O1 1.2382(16) . ?
C10 O2 1.2796(16) . ?
O5W H51 0.83(2) . ?
O5W H52 0.84(2) . ?
O6W H61 0.84(2) . ?
O6W H62 0.85(2) . ?
O7 C11 1.2407(18) . ?
C11 N5 1.3245(19) . ?
C11 H11 0.95 . ?
N5 C13 1.454(2) . ?
N5 C12 1.4566(19) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?

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 O2 180 2_776 . ?
O2 Cu1 N3 97.28(4) 2_776 . ?
O2 Cu1 N3 82.72(4) . . ?
O2 Cu1 N3 82.72(4) 2_776 2_776 ?
O2 Cu1 N3 97.28(4) . 2_776 ?
N3 Cu1 N3 180 . 2_776 ?
O2 Cu1 O5W 90.77(4) 2_776 2_776 ?
O2 Cu1 O5W 89.23(4) . 2_776 ?
N3 Cu1 O5W 91.19(4) . 2_776 ?
N3 Cu1 O5W 88.81(4) 2_776 2_776 ?
O2 Cu1 O5W 89.23(4) 2_776 . ?
O2 Cu1 O5W 90.77(4) . . ?
N3 Cu1 O5W 88.81(4) . . ?
N3 Cu1 O5W 91.19(4) 2_776 . ?
O5W Cu1 O5W 180 2_776 . ?
O3 N4 O4 123.55(13) . . ?
O3 N4 C1 118.18(13) . . ?
O4 N4 C1 118.28(12) . . ?
C2 C1 C6 122.99(13) . . ?
C2 C1 N4 118.73(13) . . ?
C6 C1 N4 118.27(13) . . ?
C1 C2 C3 118.44(13) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.07(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 121.74(13) . . ?
C3 C4 N1 120.28(12) . . ?
C5 C4 N1 117.96(12) . . ?
C6 C5 C4 119.34(13) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 118.39(13) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
N2 N1 C8 112.06(11) . . ?
N2 N1 C4 116.78(11) . . ?
C8 N1 C4 131.13(11) . . ?
N3 N2 N1 105.22(11) . . ?
N2 N3 C7 111.18(11) . . ?
N2 N3 Cu1 137.95(9) . . ?
C7 N3 Cu1 110.57(9) . . ?
N3 C7 C8 108.36(12) . . ?
N3 C7 C10 116.40(11) . . ?
C8 C7 C10 135.23(12) . . ?
N1 C8 C7 103.18(11) . . ?
N1 C8 C9 126.57(12) . . ?
C7 C8 C9 130.25(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 O2 125.02(12) . . ?
O1 C10 C7 120.65(12) . . ?
O2 C10 C7 114.33(11) . . ?
C10 O2 Cu1 115.74(8) . . ?
Cu1 O5W H51 105.1(15) . . ?
Cu1 O5W H52 107.4(15) . . ?
H51 O5W H52 105(2) . . ?
H61 O6W H62 105(2) . . ?
O7 C11 N5 124.55(14) . . ?
O7 C11 H11 117.7 . . ?
N5 C11 H11 117.7 . . ?
C11 N5 C13 121.21(13) . . ?
C11 N5 C12 121.22(13) . . ?
C13 N5 C12 117.57(13) . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
O3 N4 C1 C2 4.6(2) . . . . ?
O4 N4 C1 C2 -175.07(13) . . . . ?
O3 N4 C1 C6 -176.31(14) . . . . ?
O4 N4 C1 C6 4.1(2) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
N4 C1 C2 C3 178.57(13) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C2 C3 C4 N1 179.87(13) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
N1 C4 C5 C6 -179.02(12) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
N4 C1 C6 C5 -177.69(12) . . . . ?
C3 C4 N1 N2 -142.08(13) . . . . ?
C5 C4 N1 N2 36.43(17) . . . . ?
C3 C4 N1 C8 35.4(2) . . . . ?
C5 C4 N1 C8 -146.06(14) . . . . ?
C8 N1 N2 N3 0.04(14) . . . . ?
C4 N1 N2 N3 178.02(11) . . . . ?
N1 N2 N3 C7 0.39(14) . . . . ?
N1 N2 N3 Cu1 -172.42(10) . . . . ?
N2 N3 C7 C8 -0.67(16) . . . . ?
Cu1 N3 C7 C8 174.19(9) . . . . ?
N2 N3 C7 C10 179.96(11) . . . . ?
Cu1 N3 C7 C10 -5.18(14) . . . . ?
N2 N1 C8 C7 -0.42(14) . . . . ?
C4 N1 C8 C7 -178.03(13) . . . . ?
N2 N1 C8 C9 178.84(13) . . . . ?
C4 N1 C8 C9 1.2(2) . . . . ?
N3 C7 C8 N1 0.64(14) . . . . ?
C10 C7 C8 N1 179.84(14) . . . . ?
N3 C7 C8 C9 -178.59(13) . . . . ?
C10 C7 C8 C9 0.6(3) . . . . ?
N3 C7 C10 O1 -176.39(12) . . . . ?
C8 C7 C10 O1 4.5(2) . . . . ?
N3 C7 C10 O2 2.90(18) . . . . ?
C8 C7 C10 O2 -176.26(14) . . . . ?
O1 C10 O2 Cu1 -179.66(11) . . . . ?
C7 C10 O2 Cu1 1.09(15) . . . . ?
O7 C11 N5 C13 -0.4(2) . . . . ?
O7 C11 N5 C12 -179.90(14) . . . . ?

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
C2 H2 O3 0.95 2.57 3.4837(19) 161.7 2 yes
C6 H6 O7 0.95 2.48 3.2519(18) 138.6 1_545 yes
C9 H9C O5W 0.98 2.5 3.2792(17) 136.4 1_445 yes
O5W H51 O1 0.83(2) 1.97(2) 2.7841(14) 166(2) 2_676 yes
O5W H52 O7 0.84(2) 1.93(2) 2.7698(15) 176(2) . yes
O6W H61 O7 0.84(2) 2.13(2) 2.9459(16) 167(2) . yes
O6W H62 O1 0.85(2) 2.01(2) 2.8558(15) 170(2) 2_676 yes
C11 H11 O2 0.95 2.6 3.4454(18) 148.8 2_776 yes
C12 H12B O6W 0.98 2.36 3.291(2) 158.9 1_655 yes
C13 H13A O4 0.98 2.58 3.444(2) 146.6 1_565 yes



# END of CIF
####################################################################### 
# 
# 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_Cu(LOMe)2
_database_code_depnum_ccdc_archive 'CCDC 2171640'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;University Santiago de Compostela
Spain
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;

_audit_creation_date             2021-10-18T14:15:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H24 Cu N6 O8, 2(H2 O)'
_chemical_formula_sum            'C22 H28 Cu N6 O10'
_chemical_formula_weight         600.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7258(5)
_cell_length_b                   10.2545(4)
_cell_length_c                   10.9905(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.7260(10)
_cell_angle_gamma                90
_cell_volume                     1258.78(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             622

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_T_max  0.9420
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.929

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_number            24114
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.696
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             3673
_reflns_number_gt                3150
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.1648P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3673
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
O3 O 0.59099(12) 0.82521(13) 1.21332(12) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.67788(17) 0.73004(19) 1.27461(18) 0.0234(4) Uani 1 1 d . . . . .
H11A H 0.637501 0.648278 1.282653 0.035 Uiso 1 1 calc R U . . .
H11B H 0.723751 0.761269 1.359714 0.035 Uiso 1 1 calc R U . . .
H11C H 0.73221 0.715044 1.223651 0.035 Uiso 1 1 calc R U . . .
Cu1 Cu 0 0.5 0.5 0.01417(9) Uani 1 2 d S . P . .
C1 C 0.51545(15) 0.79580(17) 1.09578(16) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.42129(16) 0.88345(17) 1.04724(16) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.41474 0.958427 1.095446 0.021 Uiso 1 1 calc R U . . .
C3 C 0.33737(15) 0.86182(17) 0.92928(16) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.272794 0.920791 0.896584 0.02 Uiso 1 1 calc R U . . .
C4 C 0.34943(15) 0.75226(16) 0.85968(15) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.44326(16) 0.66558(17) 0.90560(16) 0.0179(3) Uani 1 1 d . . . . .
H5 H 0.45047 0.591869 0.856105 0.021 Uiso 1 1 calc R U . . .
C6 C 0.52715(16) 0.68680(17) 1.02473(16) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.591591 0.627595 1.057118 0.022 Uiso 1 1 calc R U . . .
N1 N 0.26071(13) 0.72540(14) 0.73954(13) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.21235(13) 0.60404(14) 0.71818(13) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.13109(13) 0.61117(13) 0.60639(13) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.12594(15) 0.73307(16) 0.55654(15) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.21054(15) 0.80847(16) 0.64096(15) 0.0155(3) Uani 1 1 d . . . . .
C9 C 0.24887(17) 0.94521(17) 0.63183(17) 0.0204(3) Uani 1 1 d . . . . .
H9A H 0.253264 0.961588 0.545523 0.031 Uiso 1 1 calc R U . . .
H9B H 0.327829 0.95933 0.694066 0.031 Uiso 1 1 calc R U . . .
H9C H 0.190807 1.004956 0.64988 0.031 Uiso 1 1 calc R U . . .
C10 C 0.03420(15) 0.75620(16) 0.43159(15) 0.0146(3) Uani 1 1 d . . . . .
O1 O 0.02469(12) 0.86355(12) 0.37841(11) 0.0195(3) Uani 1 1 d . . . . .
O2 O -0.03128(11) 0.65560(12) 0.38775(11) 0.0166(2) Uani 1 1 d . . . . .
O5W O 0.12159(12) 0.40520(13) 0.37860(13) 0.0195(3) Uani 1 1 d . . . . .
H51W H 0.084(2) 0.397(2) 0.305(2) 0.023 Uiso 1 1 d . U . . .
H52W H 0.129(2) 0.338(3) 0.401(2) 0.023 Uiso 1 1 d . U . . .
O6W O 0.10438(14) 0.36889(14) 0.88057(14) 0.0250(3) Uani 1 1 d . . . . .
H61W H 0.084(2) 0.367(3) 0.802(3) 0.03 Uiso 1 1 d . U . . .
H62W H 0.087(2) 0.438(3) 0.900(3) 0.03 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O3 C1 1.3593(19) . ?
O3 C11 1.424(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
Cu1 O2 1.9816(12) 3_566 ?
Cu1 O2 1.9816(12) . ?
Cu1 N3 1.9837(14) 3_566 ?
Cu1 N3 1.9837(14) . ?
Cu1 O5W 2.4323(13) . ?
Cu1 O5W 2.4324(13) 3_566 ?
C1 C6 1.394(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.386(2) . ?
C2 H2 0.95 . ?
C3 C4 1.390(2) . ?
C3 H3 0.95 . ?
C4 C5 1.385(2) . ?
C4 N1 1.437(2) . ?
C5 C6 1.395(2) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
N1 N2 1.3581(19) . ?
N1 C8 1.363(2) . ?
N2 N3 1.3077(19) . ?
N3 C7 1.359(2) . ?
C7 C8 1.372(2) . ?
C7 C10 1.483(2) . ?
C8 C9 1.485(2) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 O1 1.235(2) . ?
C10 O2 1.2886(19) . ?
O5W H51W 0.80(3) . ?
O5W H52W 0.73(3) . ?
O6W H61W 0.82(3) . ?
O6W H62W 0.79(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O3 C11 117.58(14) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 Cu1 O2 180 3_566 . ?
O2 Cu1 N3 82.39(5) 3_566 3_566 ?
O2 Cu1 N3 97.61(5) . 3_566 ?
O2 Cu1 N3 97.61(5) 3_566 . ?
O2 Cu1 N3 82.39(5) . . ?
N3 Cu1 N3 180.00(10) 3_566 . ?
O2 Cu1 O5W 89.51(5) 3_566 . ?
O2 Cu1 O5W 90.49(5) . . ?
N3 Cu1 O5W 85.72(5) 3_566 . ?
N3 Cu1 O5W 94.28(5) . . ?
O2 Cu1 O5W 90.49(5) 3_566 3_566 ?
O2 Cu1 O5W 89.51(5) . 3_566 ?
N3 Cu1 O5W 94.28(5) 3_566 3_566 ?
N3 Cu1 O5W 85.72(5) . 3_566 ?
O5W Cu1 O5W 180.00(4) . 3_566 ?
O3 C1 C6 124.30(16) . . ?
O3 C1 C2 115.50(15) . . ?
C6 C1 C2 120.20(15) . . ?
C3 C2 C1 120.50(16) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.80(16) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.38(15) . . ?
C5 C4 N1 118.98(15) . . ?
C3 C4 N1 119.60(15) . . ?
C4 C5 C6 119.81(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.30(16) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N2 N1 C8 112.26(13) . . ?
N2 N1 C4 118.80(13) . . ?
C8 N1 C4 128.84(14) . . ?
N3 N2 N1 104.93(13) . . ?
N2 N3 C7 111.13(13) . . ?
N2 N3 Cu1 137.21(11) . . ?
C7 N3 Cu1 111.08(10) . . ?
N3 C7 C8 108.15(14) . . ?
N3 C7 C10 116.81(14) . . ?
C8 C7 C10 135.02(15) . . ?
N1 C8 C7 103.51(14) . . ?
N1 C8 C9 125.28(15) . . ?
C7 C8 C9 131.13(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 O2 125.37(15) . . ?
O1 C10 C7 121.07(15) . . ?
O2 C10 C7 113.57(14) . . ?
C10 O2 Cu1 115.82(10) . . ?
Cu1 O5W H51W 110.8(18) . . ?
Cu1 O5W H52W 103(2) . . ?
H51W O5W H52W 103(3) . . ?
H61W O6W H62W 107(3) . . ?

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
C11 O3 C1 C6 -8.6(3) . . . . ?
C11 O3 C1 C2 171.28(16) . . . . ?
O3 C1 C2 C3 -178.70(16) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 N1 177.53(15) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
N1 C4 C5 C6 -177.04(16) . . . . ?
O3 C1 C6 C5 179.21(16) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C5 C4 N1 N2 47.8(2) . . . . ?
C3 C4 N1 N2 -130.08(17) . . . . ?
C5 C4 N1 C8 -135.98(18) . . . . ?
C3 C4 N1 C8 46.2(3) . . . . ?
C8 N1 N2 N3 -0.43(18) . . . . ?
C4 N1 N2 N3 176.40(14) . . . . ?
N1 N2 N3 C7 -0.31(18) . . . . ?
N1 N2 N3 Cu1 -170.46(13) . . . . ?
N2 N3 C7 C8 0.92(19) . . . . ?
Cu1 N3 C7 C8 173.76(11) . . . . ?
N2 N3 C7 C10 -177.87(14) . . . . ?
Cu1 N3 C7 C10 -5.03(18) . . . . ?
N2 N1 C8 C7 0.96(19) . . . . ?
C4 N1 C8 C7 -175.48(16) . . . . ?
N2 N1 C8 C9 -176.05(16) . . . . ?
C4 N1 C8 C9 7.5(3) . . . . ?
N3 C7 C8 N1 -1.10(18) . . . . ?
C10 C7 C8 N1 177.37(18) . . . . ?
N3 C7 C8 C9 175.66(17) . . . . ?
C10 C7 C8 C9 -5.9(3) . . . . ?
N3 C7 C10 O1 -178.76(15) . . . . ?
C8 C7 C10 O1 2.9(3) . . . . ?
N3 C7 C10 O2 1.4(2) . . . . ?
C8 C7 C10 O2 -176.96(18) . . . . ?
O1 C10 O2 Cu1 -176.73(14) . . . . ?
C7 C10 O2 Cu1 3.09(18) . . . . ?

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
C11 H11C O6W 0.98 2.66 3.621(3) 167.6 3_667 yes
C3 H3 O5W 0.95 2.48 3.400(2) 163 4_576 yes
C9 H9B O3 0.98 2.5 3.165(2) 125.3 3_677 yes
O5W H51W O1 0.80(3) 2.06(3) 2.8554(18) 174(2) 2_545 yes
O5W H52W O6W 0.73(3) 2.14(3) 2.819(2) 155(3) 4_565 yes
O6W H61W O2 0.82(3) 2.00(3) 2.8205(18) 175(3) 3_566 yes
O6W H62W O1 0.79(3) 2.15(3) 2.8961(19) 159(3) 4_576 yes



# END of CIF
####################################################################### 
# 
# 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_Cu(LBr)2
_database_code_depnum_ccdc_archive 'CCDC 2171641'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;University Santiago de Compostela
Spain
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;

_audit_creation_date             2022-01-19T09:59:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H18 Br2 Cu N6 O6, 3(H2 O)'
_chemical_formula_sum            'C20 H24 Br2 Cu N6 O9'
_chemical_formula_weight         715.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2584(4)
_cell_length_b                   11.4225(6)
_cell_length_c                   16.6484(8)
_cell_angle_alpha                105.3322(18)
_cell_angle_beta                 98.0427(18)
_cell_angle_gamma                100.6246(18)
_cell_volume                     1282.18(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.30
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             714

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_T_max  0.8496
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.889

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_number            50780
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             6375
_reflns_number_gt                5178
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+1.2263P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6375
_refine_ls_number_parameters     387
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.062
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_1 Cu 0 0.5 1 0.01085(8) Uani 1 2 d S . P . .
Br1_1 Br 0.23894(3) -0.10856(2) 1.30559(2) 0.01739(6) Uani 1 1 d . . . . .
C1_1 C 0.2302(3) -0.00635(19) 1.23279(13) 0.0125(4) Uani 1 1 d . . . . .
C2_1 C 0.2579(3) 0.1214(2) 1.26859(14) 0.0155(4) Uani 1 1 d . . . . .
H2_1 H 0.282072 0.156766 1.328568 0.019 Uiso 1 1 calc R U . . .
C3_1 C 0.2498(3) 0.19686(19) 1.21576(13) 0.0148(4) Uani 1 1 d . . . . .
H3_1 H 0.269034 0.284616 1.239085 0.018 Uiso 1 1 calc R U . . .
C4_1 C 0.2134(3) 0.14254(19) 1.12861(13) 0.0122(4) Uani 1 1 d . . . . .
C5_1 C 0.1880(3) 0.01481(19) 1.09277(13) 0.0136(4) Uani 1 1 d . . . . .
H5_1 H 0.165054 -0.02031 1.032798 0.016 Uiso 1 1 calc R U . . .
C6_1 C 0.1963(3) -0.06123(19) 1.14540(14) 0.0143(4) Uani 1 1 d . . . . .
H6_1 H 0.179289 -0.14883 1.122114 0.017 Uiso 1 1 calc R U . . .
N1_1 N 0.1998(2) 0.22205(15) 1.07519(11) 0.0113(3) Uani 1 1 d . . . . .
N2_1 N 0.0601(2) 0.28628(16) 1.07840(11) 0.0125(3) Uani 1 1 d . . . . .
N3_1 N 0.0916(2) 0.35665(15) 1.02897(11) 0.0113(3) Uani 1 1 d . . . . .
C7_1 C 0.2464(3) 0.33926(18) 0.99465(12) 0.0107(4) Uani 1 1 d . . . . .
C8_1 C 0.3206(3) 0.25278(18) 1.02456(13) 0.0117(4) Uani 1 1 d . . . . .
C9_1 C 0.4949(3) 0.2041(2) 1.01399(14) 0.0158(4) Uani 1 1 d . . . . .
H9A_1 H 0.460474 0.124022 0.969021 0.024 Uiso 1 1 calc R U . . .
H9B_1 H 0.551147 0.192235 1.067487 0.024 Uiso 1 1 calc R U . . .
H9C_1 H 0.587916 0.263847 0.99851 0.024 Uiso 1 1 calc R U . . .
C10_1 C 0.3047(3) 0.41824(18) 0.94048(13) 0.0114(4) Uani 1 1 d . . . . .
O1_1 O 0.4379(2) 0.40235(14) 0.90297(9) 0.0143(3) Uani 1 1 d . . . . .
O2_1 O 0.2069(2) 0.49954(13) 0.93665(9) 0.0131(3) Uani 1 1 d . . . . .
O5W_1 O -0.2102(2) 0.35915(15) 0.87635(10) 0.0158(3) Uani 1 1 d . . . . .
H51A_1 H -0.315(4) 0.368(2) 0.8821(17) 0.019 Uiso 1 1 d . U . . .
H51B_1 H -0.205(4) 0.367(2) 0.8314(18) 0.019 Uiso 1 1 d . U . . .
Cu1_2 Cu 1 0.5 0.5 0.01001(8) Uani 1 2 d S . P . .
Br1_2 Br 0.73278(3) 1.09489(2) 0.19199(2) 0.01846(6) Uani 1 1 d . . . . .
C1_2 C 0.7464(3) 0.9968(2) 0.26747(14) 0.0138(4) Uani 1 1 d . . . . .
C2_2 C 0.7852(3) 1.05447(19) 0.35465(14) 0.0143(4) Uani 1 1 d . . . . .
H2_2 H 0.803118 1.142315 0.376806 0.017 Uiso 1 1 calc R U . . .
C3_2 C 0.7974(3) 0.98060(19) 0.40888(14) 0.0142(4) Uani 1 1 d . . . . .
H3_2 H 0.824243 1.017342 0.46877 0.017 Uiso 1 1 calc R U . . .
C4_2 C 0.7696(3) 0.85235(19) 0.37399(13) 0.0125(4) Uani 1 1 d . . . . .
C5_2 C 0.7286(3) 0.7957(2) 0.28681(14) 0.0156(4) Uani 1 1 d . . . . .
H5_2 H 0.708671 0.707737 0.264438 0.019 Uiso 1 1 calc R U . . .
C6_2 C 0.7171(3) 0.8688(2) 0.23291(14) 0.0166(4) Uani 1 1 d . . . . .
H6_2 H 0.689397 0.83186 0.173035 0.02 Uiso 1 1 calc R U . . .
N1_2 N 0.7875(2) 0.77408(16) 0.42789(11) 0.0114(3) Uani 1 1 d . . . . .
N2_2 N 0.9266(2) 0.70929(16) 0.42261(11) 0.0136(4) Uani 1 1 d . . . . .
N3_2 N 0.8989(2) 0.63930(15) 0.47238(11) 0.0114(3) Uani 1 1 d . . . . .
C7_2 C 0.7463(3) 0.65727(18) 0.50912(13) 0.0107(4) Uani 1 1 d . . . . .
C8_2 C 0.6708(3) 0.74422(18) 0.48039(13) 0.0111(4) Uani 1 1 d . . . . .
C9_2 C 0.5009(3) 0.7968(2) 0.49447(14) 0.0150(4) Uani 1 1 d . . . . .
H9A_2 H 0.430241 0.79737 0.439976 0.022 Uiso 1 1 calc R U . . .
H9B_2 H 0.542987 0.88228 0.532844 0.022 Uiso 1 1 calc R U . . .
H9C_2 H 0.417718 0.745364 0.519849 0.022 Uiso 1 1 calc R U . . .
C10_2 C 0.6936(3) 0.57855(18) 0.56450(13) 0.0110(4) Uani 1 1 d . . . . .
O1_2 O 0.5645(2) 0.59308(14) 0.60426(9) 0.0145(3) Uani 1 1 d . . . . .
O2_2 O 0.7948(2) 0.49770(13) 0.56645(9) 0.0121(3) Uani 1 1 d . . . . .
O5W_2 O 0.7895(2) 0.35537(15) 0.37960(10) 0.0155(3) Uani 1 1 d . . . . .
H5A_2 H 0.821(4) 0.366(2) 0.3382(18) 0.019 Uiso 1 1 d . U . . .
H5B_2 H 0.687(4) 0.368(2) 0.3793(17) 0.019 Uiso 1 1 d . U . . .
O6W_3 O 0.7336(3) 0.42426(18) 0.71257(12) 0.0276(4) Uani 1 1 d D . . . .
H61A_3 H 0.638(6) 0.461(5) 0.727(4) 0.033 Uiso 0.5 1 d D U P A 1
H61B_3 H 0.857(4) 0.426(6) 0.729(4) 0.033 Uiso 0.5 1 d D U P B 2
H62A_3 H 0.742(4) 0.435(3) 0.6638(13) 0.033 Uiso 1 1 d D U . . .
O7W_3 O 1.1011(3) 0.5845(2) 0.76369(12) 0.0325(4) Uani 1 1 d D . . . .
H71A_3 H 0.997(5) 0.528(4) 0.749(4) 0.039 Uiso 0.5 1 d D U P C 1
H71B_3 H 1.182(7) 0.543(5) 0.775(4) 0.039 Uiso 0.5 1 d D U P D 2
H72A_3 H 1.096(4) 0.624(3) 0.8125(13) 0.039 Uiso 1 1 d D U . . .
O8W_3 O 0.4795(3) 0.54518(17) 0.79331(12) 0.0277(4) Uani 1 1 d D . . . .
H81A_3 H 0.362(4) 0.556(6) 0.778(4) 0.033 Uiso 0.5 1 d D U P E 1
H81B_3 H 0.512(8) 0.502(4) 0.746(2) 0.033 Uiso 0.5 1 d D U P F 2
H82A_3 H 0.466(4) 0.508(3) 0.8320(15) 0.033 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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_1 O2_1 1.9519(14) 2_567 ?
Cu1_1 O2_1 1.9520(14) . ?
Cu1_1 N3_1 2.0212(17) 2_567 ?
Cu1_1 N3_1 2.0213(17) . ?
Cu1_1 O5W_1 2.3704(16) 2_567 ?
Cu1_1 O5W_1 2.3704(16) . ?
Br1_1 C1_1 1.895(2) . ?
C1_1 C2_1 1.386(3) . ?
C1_1 C6_1 1.390(3) . ?
C2_1 C3_1 1.388(3) . ?
C2_1 H2_1 0.95 . ?
C3_1 C4_1 1.384(3) . ?
C3_1 H3_1 0.95 . ?
C4_1 C5_1 1.389(3) . ?
C4_1 N1_1 1.436(3) . ?
C5_1 C6_1 1.390(3) . ?
C5_1 H5_1 0.95 . ?
C6_1 H6_1 0.95 . ?
N1_1 N2_1 1.356(2) . ?
N1_1 C8_1 1.361(2) . ?
N2_1 N3_1 1.308(2) . ?
N3_1 C7_1 1.353(2) . ?
C7_1 C8_1 1.377(3) . ?
C7_1 C10_1 1.484(3) . ?
C8_1 C9_1 1.487(3) . ?
C9_1 H9A_1 0.98 . ?
C9_1 H9B_1 0.98 . ?
C9_1 H9C_1 0.98 . ?
C10_1 O1_1 1.237(2) . ?
C10_1 O2_1 1.278(2) . ?
O5W_1 H51A_1 0.80(3) . ?
O5W_1 H51B_1 0.78(3) . ?
Cu1_2 O2_2 1.9761(14) 2_766 ?
Cu1_2 O2_2 1.9761(14) . ?
Cu1_2 N3_2 2.0012(17) . ?
Cu1_2 N3_2 2.0012(17) 2_766 ?
Cu1_2 O5W_2 2.3545(16) . ?
Cu1_2 O5W_2 2.3545(16) 2_766 ?
Br1_2 C1_2 1.896(2) . ?
C1_2 C6_2 1.386(3) . ?
C1_2 C2_2 1.390(3) . ?
C2_2 C3_2 1.394(3) . ?
C2_2 H2_2 0.95 . ?
C3_2 C4_2 1.390(3) . ?
C3_2 H3_2 0.95 . ?
C4_2 C5_2 1.388(3) . ?
C4_2 N1_2 1.434(2) . ?
C5_2 C6_2 1.383(3) . ?
C5_2 H5_2 0.95 . ?
C6_2 H6_2 0.95 . ?
N1_2 N2_2 1.357(2) . ?
N1_2 C8_2 1.362(2) . ?
N2_2 N3_2 1.305(2) . ?
N3_2 C7_2 1.360(2) . ?
C7_2 C8_2 1.376(3) . ?
C7_2 C10_2 1.488(3) . ?
C8_2 C9_2 1.488(3) . ?
C9_2 H9A_2 0.98 . ?
C9_2 H9B_2 0.98 . ?
C9_2 H9C_2 0.98 . ?
C10_2 O1_2 1.232(2) . ?
C10_2 O2_2 1.286(2) . ?
O5W_2 H5A_2 0.79(3) . ?
O5W_2 H5B_2 0.78(3) . ?
O6W_3 H61A_3 0.90(2) . ?
O6W_3 H61B_3 0.90(2) . ?
O6W_3 H62A_3 0.862(17) . ?
O7W_3 H71A_3 0.86(2) . ?
O7W_3 H71B_3 0.85(2) . ?
O7W_3 H72A_3 0.828(17) . ?
O8W_3 H81A_3 0.89(2) . ?
O8W_3 H81B_3 0.907(19) . ?
O8W_3 H82A_3 0.865(17) . ?

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_1 Cu1_1 O2_1 180.00(13) 2_567 . ?
O2_1 Cu1_1 N3_1 82.82(6) 2_567 2_567 ?
O2_1 Cu1_1 N3_1 97.18(6) . 2_567 ?
O2_1 Cu1_1 N3_1 97.18(6) 2_567 . ?
O2_1 Cu1_1 N3_1 82.82(6) . . ?
N3_1 Cu1_1 N3_1 180 2_567 . ?
O2_1 Cu1_1 O5W_1 88.91(6) 2_567 2_567 ?
O2_1 Cu1_1 O5W_1 91.09(6) . 2_567 ?
N3_1 Cu1_1 O5W_1 90.34(6) 2_567 2_567 ?
N3_1 Cu1_1 O5W_1 89.66(6) . 2_567 ?
O2_1 Cu1_1 O5W_1 91.09(6) 2_567 . ?
O2_1 Cu1_1 O5W_1 88.91(6) . . ?
N3_1 Cu1_1 O5W_1 89.66(6) 2_567 . ?
N3_1 Cu1_1 O5W_1 90.34(6) . . ?
O5W_1 Cu1_1 O5W_1 180 2_567 . ?
C2_1 C1_1 C6_1 121.98(19) . . ?
C2_1 C1_1 Br1_1 118.78(16) . . ?
C6_1 C1_1 Br1_1 119.24(15) . . ?
C1_1 C2_1 C3_1 119.2(2) . . ?
C1_1 C2_1 H2_1 120.4 . . ?
C3_1 C2_1 H2_1 120.4 . . ?
C4_1 C3_1 C2_1 119.09(19) . . ?
C4_1 C3_1 H3_1 120.5 . . ?
C2_1 C3_1 H3_1 120.5 . . ?
C3_1 C4_1 C5_1 121.72(19) . . ?
C3_1 C4_1 N1_1 118.08(18) . . ?
C5_1 C4_1 N1_1 120.20(18) . . ?
C4_1 C5_1 C6_1 119.43(19) . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C1_1 C6_1 C5_1 118.57(19) . . ?
C1_1 C6_1 H6_1 120.7 . . ?
C5_1 C6_1 H6_1 120.7 . . ?
N2_1 N1_1 C8_1 112.21(16) . . ?
N2_1 N1_1 C4_1 118.76(16) . . ?
C8_1 N1_1 C4_1 128.76(17) . . ?
N3_1 N2_1 N1_1 105.11(15) . . ?
N2_1 N3_1 C7_1 111.06(17) . . ?
N2_1 N3_1 Cu1_1 138.76(13) . . ?
C7_1 N3_1 Cu1_1 109.57(13) . . ?
N3_1 C7_1 C8_1 108.24(17) . . ?
N3_1 C7_1 C10_1 116.79(17) . . ?
C8_1 C7_1 C10_1 134.83(18) . . ?
N1_1 C8_1 C7_1 103.37(17) . . ?
N1_1 C8_1 C9_1 124.06(18) . . ?
C7_1 C8_1 C9_1 132.45(18) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
O1_1 C10_1 O2_1 125.03(18) . . ?
O1_1 C10_1 C7_1 120.31(18) . . ?
O2_1 C10_1 C7_1 114.65(17) . . ?
C10_1 O2_1 Cu1_1 116.03(12) . . ?
Cu1_1 O5W_1 H51A_1 105.4(19) . . ?
Cu1_1 O5W_1 H51B_1 121(2) . . ?
H51A_1 O5W_1 H51B_1 103(3) . . ?
O2_2 Cu1_2 O2_2 180.00(9) 2_766 . ?
O2_2 Cu1_2 N3_2 97.63(6) 2_766 . ?
O2_2 Cu1_2 N3_2 82.37(6) . . ?
O2_2 Cu1_2 N3_2 82.37(6) 2_766 2_766 ?
O2_2 Cu1_2 N3_2 97.63(6) . 2_766 ?
N3_2 Cu1_2 N3_2 180 . 2_766 ?
O2_2 Cu1_2 O5W_2 89.12(6) 2_766 . ?
O2_2 Cu1_2 O5W_2 90.88(6) . . ?
N3_2 Cu1_2 O5W_2 90.27(6) . . ?
N3_2 Cu1_2 O5W_2 89.73(6) 2_766 . ?
O2_2 Cu1_2 O5W_2 90.88(6) 2_766 2_766 ?
O2_2 Cu1_2 O5W_2 89.12(6) . 2_766 ?
N3_2 Cu1_2 O5W_2 89.73(6) . 2_766 ?
N3_2 Cu1_2 O5W_2 90.27(6) 2_766 2_766 ?
O5W_2 Cu1_2 O5W_2 180 . 2_766 ?
C6_2 C1_2 C2_2 122.29(19) . . ?
C6_2 C1_2 Br1_2 118.09(16) . . ?
C2_2 C1_2 Br1_2 119.62(16) . . ?
C1_2 C2_2 C3_2 118.56(19) . . ?
C1_2 C2_2 H2_2 120.7 . . ?
C3_2 C2_2 H2_2 120.7 . . ?
C4_2 C3_2 C2_2 119.0(2) . . ?
C4_2 C3_2 H3_2 120.5 . . ?
C2_2 C3_2 H3_2 120.5 . . ?
C5_2 C4_2 C3_2 121.92(19) . . ?
C5_2 C4_2 N1_2 117.60(18) . . ?
C3_2 C4_2 N1_2 120.46(19) . . ?
C6_2 C5_2 C4_2 119.2(2) . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C1_2 119.1(2) . . ?
C5_2 C6_2 H6_2 120.5 . . ?
C1_2 C6_2 H6_2 120.5 . . ?
N2_2 N1_2 C8_2 112.33(16) . . ?
N2_2 N1_2 C4_2 118.49(16) . . ?
C8_2 N1_2 C4_2 128.86(17) . . ?
N3_2 N2_2 N1_2 105.10(16) . . ?
N2_2 N3_2 C7_2 111.11(17) . . ?
N2_2 N3_2 Cu1_2 137.58(14) . . ?
C7_2 N3_2 Cu1_2 110.89(13) . . ?
N3_2 C7_2 C8_2 108.05(17) . . ?
N3_2 C7_2 C10_2 116.53(17) . . ?
C8_2 C7_2 C10_2 135.32(18) . . ?
N1_2 C8_2 C7_2 103.40(17) . . ?
N1_2 C8_2 C9_2 123.58(18) . . ?
C7_2 C8_2 C9_2 132.97(18) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
O1_2 C10_2 O2_2 124.89(18) . . ?
O1_2 C10_2 C7_2 121.17(18) . . ?
O2_2 C10_2 C7_2 113.94(17) . . ?
C10_2 O2_2 Cu1_2 116.17(12) . . ?
Cu1_2 O5W_2 H5A_2 109.5(19) . . ?
Cu1_2 O5W_2 H5B_2 108(2) . . ?
H5A_2 O5W_2 H5B_2 108(3) . . ?
H61A_3 O6W_3 H62A_3 103(4) . . ?
H61B_3 O6W_3 H62A_3 96(4) . . ?
H71A_3 O7W_3 H72A_3 102(4) . . ?
H71B_3 O7W_3 H72A_3 99(5) . . ?
H81A_3 O8W_3 H82A_3 102(4) . . ?
H81B_3 O8W_3 H82A_3 117(4) . . ?

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
C6_1 C1_1 C2_1 C3_1 0.6(3) . . . . ?
Br1_1 C1_1 C2_1 C3_1 -179.37(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.3(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.1(3) . . . . ?
C2_1 C3_1 C4_1 N1_1 178.07(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.0(3) . . . . ?
N1_1 C4_1 C5_1 C6_1 -178.20(18) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.8(3) . . . . ?
Br1_1 C1_1 C6_1 C5_1 179.22(15) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0(3) . . . . ?
C3_1 C4_1 N1_1 N2_1 -61.9(2) . . . . ?
C5_1 C4_1 N1_1 N2_1 117.3(2) . . . . ?
C3_1 C4_1 N1_1 C8_1 111.7(2) . . . . ?
C5_1 C4_1 N1_1 C8_1 -69.1(3) . . . . ?
C8_1 N1_1 N2_1 N3_1 0.7(2) . . . . ?
C4_1 N1_1 N2_1 N3_1 175.25(17) . . . . ?
N1_1 N2_1 N3_1 C7_1 0.0(2) . . . . ?
N1_1 N2_1 N3_1 Cu1_1 -169.63(16) . . . . ?
N2_1 N3_1 C7_1 C8_1 -0.6(2) . . . . ?
Cu1_1 N3_1 C7_1 C8_1 172.16(13) . . . . ?
N2_1 N3_1 C7_1 C10_1 -176.98(17) . . . . ?
Cu1_1 N3_1 C7_1 C10_1 -4.2(2) . . . . ?
N2_1 N1_1 C8_1 C7_1 -1.0(2) . . . . ?
C4_1 N1_1 C8_1 C7_1 -174.91(19) . . . . ?
N2_1 N1_1 C8_1 C9_1 175.42(19) . . . . ?
C4_1 N1_1 C8_1 C9_1 1.5(3) . . . . ?
N3_1 C7_1 C8_1 N1_1 0.9(2) . . . . ?
C10_1 C7_1 C8_1 N1_1 176.4(2) . . . . ?
N3_1 C7_1 C8_1 C9_1 -175.0(2) . . . . ?
C10_1 C7_1 C8_1 C9_1 0.4(4) . . . . ?
N3_1 C7_1 C10_1 O1_1 -175.71(18) . . . . ?
C8_1 C7_1 C10_1 O1_1 9.1(4) . . . . ?
N3_1 C7_1 C10_1 O2_1 3.9(3) . . . . ?
C8_1 C7_1 C10_1 O2_1 -171.3(2) . . . . ?
O1_1 C10_1 O2_1 Cu1_1 178.24(16) . . . . ?
C7_1 C10_1 O2_1 Cu1_1 -1.4(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.9(3) . . . . ?
Br1_2 C1_2 C2_2 C3_2 -179.06(15) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.5(3) . . . . ?
C2_2 C3_2 C4_2 N1_2 177.86(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.7(3) . . . . ?
N1_2 C4_2 C5_2 C6_2 -177.70(19) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.1(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.7(3) . . . . ?
Br1_2 C1_2 C6_2 C5_2 179.25(16) . . . . ?
C5_2 C4_2 N1_2 N2_2 61.3(3) . . . . ?
C3_2 C4_2 N1_2 N2_2 -117.2(2) . . . . ?
C5_2 C4_2 N1_2 C8_2 -111.7(2) . . . . ?
C3_2 C4_2 N1_2 C8_2 69.8(3) . . . . ?
C8_2 N1_2 N2_2 N3_2 -0.6(2) . . . . ?
C4_2 N1_2 N2_2 N3_2 -174.70(17) . . . . ?
N1_2 N2_2 N3_2 C7_2 0.1(2) . . . . ?
N1_2 N2_2 N3_2 Cu1_2 171.62(15) . . . . ?
N2_2 N3_2 C7_2 C8_2 0.4(2) . . . . ?
Cu1_2 N3_2 C7_2 C8_2 -173.52(13) . . . . ?
N2_2 N3_2 C7_2 C10_2 177.30(17) . . . . ?
Cu1_2 N3_2 C7_2 C10_2 3.4(2) . . . . ?
N2_2 N1_2 C8_2 C7_2 0.8(2) . . . . ?
C4_2 N1_2 C8_2 C7_2 174.14(19) . . . . ?
N2_2 N1_2 C8_2 C9_2 -176.95(18) . . . . ?
C4_2 N1_2 C8_2 C9_2 -3.6(3) . . . . ?
N3_2 C7_2 C8_2 N1_2 -0.7(2) . . . . ?
C10_2 C7_2 C8_2 N1_2 -176.8(2) . . . . ?
N3_2 C7_2 C8_2 C9_2 176.7(2) . . . . ?
C10_2 C7_2 C8_2 C9_2 0.6(4) . . . . ?
N3_2 C7_2 C10_2 O1_2 175.84(18) . . . . ?
C8_2 C7_2 C10_2 O1_2 -8.3(4) . . . . ?
N3_2 C7_2 C10_2 O2_2 -3.7(3) . . . . ?
C8_2 C7_2 C10_2 O2_2 172.1(2) . . . . ?
O1_2 C10_2 O2_2 Cu1_2 -177.48(16) . . . . ?
C7_2 C10_2 O2_2 Cu1_2 2.1(2) . . . . ?

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
O6W_3 H62A_3 O2_2 0.862(17) 1.992(18) 2.840(2) 167(3) . yes
O6W_3 H61A_3^a O8W_3 0.90(2) 1.92(3) 2.787(3) 161(6) . yes
O6W_3 H61B_3^b O7W_3 0.90(2) 2.17(5) 2.816(3) 128(5) . yes
O7W_3 H71A_3^a O6W_3 0.86(2) 1.97(2) 2.816(3) 169(6) . yes
O8W_3 H81B_3^b O6W_3 0.907(19) 2.05(4) 2.787(3) 138(5) . yes
O8W_3 H82A_3 O1_1 0.865(17) 1.907(18) 2.763(2) 170(3) . yes
O5W_2 H5A_2 O7W_3 0.79(3) 2.05(3) 2.826(2) 172(3) 2_766 yes
C3_1 H3_1 O1_2 0.95 2.6 3.229(3) 123.7 2_667 yes
O7W_3 H72A_3 N2_1 0.828(17) 2.38(2) 3.147(3) 155(3) 2_667 yes
C6_1 H6_1 O5W_1 0.95 2.46 3.348(3) 155.4 2_557 yes
C6_2 H6_2 O1_1 0.95 2.57 3.205(3) 124.9 2_666 yes
O5W_2 H5B_2 O1_2 0.78(3) 2.00(3) 2.772(2) 172(3) 2_666 yes
C9_1 H9B_1 Br1_2 0.98 2.88 3.826(2) 163.7 1_546 yes
O5W_1 H51A_1 O1_1 0.80(3) 1.96(3) 2.762(2) 175(3) 1_455 yes
O5W_1 H51B_1 O6W_3 0.78(3) 2.26(3) 3.005(2) 161(3) 1_455 yes
O8W_3 H81A_3^a O7W_3 0.89(2) 1.97(2) 2.860(3) 171(6) 1_455 yes
C2_2 H2_2 O5W_2 0.95 2.44 3.345(3) 158.6 1_565 yes
O7W_3 H71B_3^b O8W_3 0.85(2) 2.13(4) 2.860(3) 143(6) 1_655 yes



# END of CIF
