# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2004681'
loop_
_audit_author_name
_audit_author_address
'Qianli Li '
;Liaocheng University
China
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H15 N O4'
_chemical_formula_weight         225.24

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_chemical_absolute_configuration rmad

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

_cell_length_a                   6.0931(15)
_cell_length_b                   4.9052(14)
_cell_length_c                   18.498(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.33(4)
_cell_angle_gamma                90.00
_cell_volume                     552.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    513
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      20.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2617
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1812
_reflns_number_gt                995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1812
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1659(6) 0.8903(11) 0.3363(2) 0.0320(11) Uani 1 1 d . . .
H1D H 0.1492 1.0719 0.3318 0.038 Uiso 1 1 calc R . .
H1E H 0.0377 0.8207 0.3509 0.038 Uiso 1 1 calc R . .
O1 O -0.0938(7) 0.3948(11) 0.2937(2) 0.0455(12) Uani 1 1 d . . .
O2 O 0.7304(5) 0.8890(11) 0.3995(2) 0.0451(11) Uani 1 1 d . . .
O3 O 0.5389(6) 1.1695(9) 0.3278(2) 0.0465(12) Uani 1 1 d . . .
O4 O 0.2290(6) 1.2093(10) 0.4619(2) 0.0503(12) Uani 1 1 d . . .
H4B H 0.2394 1.2744 0.5027 0.075 Uiso 1 1 calc R . .
C1 C -0.2244(13) 1.0195(18) 0.0395(3) 0.082(3) Uani 1 1 d . . .
H1A H -0.1001 1.1373 0.0341 0.123 Uiso 1 1 calc R . .
H1B H -0.3553 1.1274 0.0428 0.123 Uiso 1 1 calc R . .
H1C H -0.2371 0.9003 -0.0015 0.123 Uiso 1 1 calc R . .
C2 C -0.1941(12) 0.8506(16) 0.1080(3) 0.0569(19) Uani 1 1 d . . .
C3 C -0.3454(11) 0.6631(18) 0.1287(4) 0.060(2) Uani 1 1 d . . .
H3A H -0.4739 0.6455 0.1009 0.072 Uiso 1 1 calc R . .
C4 C -0.3184(10) 0.4997(14) 0.1880(3) 0.0434(18) Uani 1 1 d . . .
H4A H -0.4183 0.3624 0.1982 0.052 Uiso 1 1 calc R . .
C5 C -0.1362(10) 0.5464(15) 0.2324(3) 0.0417(17) Uani 1 1 d . . .
C6 C 0.0191(9) 0.7367(14) 0.2159(3) 0.0407(17) Uani 1 1 d . . .
C7 C -0.0140(11) 0.8875(17) 0.1540(3) 0.0510(17) Uani 1 1 d . . .
H7A H 0.0888 1.0199 0.1426 0.061 Uiso 1 1 calc R . .
C8 C 0.2192(9) 0.7709(15) 0.2632(3) 0.048(2) Uani 1 1 d . . .
H8A H 0.3222 0.8897 0.2393 0.057 Uiso 1 1 calc R . .
H8B H 0.2894 0.5950 0.2701 0.057 Uiso 1 1 calc R . .
C9 C 0.3412(8) 0.8326(12) 0.3930(3) 0.0323(15) Uani 1 1 d . . .
H9A H 0.3667 0.6354 0.3945 0.039 Uiso 1 1 calc R . .
C10 C 0.2679(9) 0.9221(14) 0.4654(3) 0.0410(16) Uani 1 1 d . . .
H10A H 0.1344 0.8271 0.4779 0.049 Uiso 1 1 calc R . .
H10B H 0.3801 0.8819 0.5019 0.049 Uiso 1 1 calc R . .
C11 C 0.5568(9) 0.9738(12) 0.3722(3) 0.0349(16) Uani 1 1 d . . .
H1 H -0.213(14) 0.32(2) 0.306(4) 0.12(4) Uiso 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
N1 C9 1.506(6) . ?
N1 C8 1.516(7) . ?
N1 H1D 0.9000 . ?
N1 H1E 0.9000 . ?
O1 C5 1.374(8) . ?
O1 H1 0.85(9) . ?
O2 C11 1.234(6) . ?
O3 C11 1.266(7) . ?
O4 C10 1.430(8) . ?
O4 H4B 0.8200 . ?
C1 C2 1.522(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.363(10) . ?
C2 C7 1.385(9) . ?
C3 C4 1.366(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(8) . ?
C6 C7 1.374(8) . ?
C6 C8 1.494(8) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.487(7) . ?
C9 C11 1.542(7) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C8 112.7(4) . . ?
C9 N1 H1D 109.1 . . ?
C8 N1 H1D 109.1 . . ?
C9 N1 H1E 109.1 . . ?
C8 N1 H1E 109.1 . . ?
H1D N1 H1E 107.8 . . ?
C5 O1 H1 109(6) . . ?
C10 O4 H4B 109.5 . . ?
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 . . ?
C3 C2 C7 116.6(6) . . ?
C3 C2 C1 122.1(7) . . ?
C7 C2 C1 121.3(7) . . ?
C2 C3 C4 123.5(6) . . ?
C2 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 H4A 121.3 . . ?
C5 C4 H4A 121.3 . . ?
C6 C5 O1 115.8(6) . . ?
C6 C5 C4 121.9(6) . . ?
O1 C5 C4 122.2(6) . . ?
C5 C6 C7 117.7(6) . . ?
C5 C6 C8 120.3(6) . . ?
C7 C6 C8 122.0(6) . . ?
C6 C7 C2 122.7(7) . . ?
C6 C7 H7A 118.7 . . ?
C2 C7 H7A 118.7 . . ?
C6 C8 N1 112.1(5) . . ?
C6 C8 H8A 109.2 . . ?
N1 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
N1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 N1 110.4(4) . . ?
C10 C9 C11 111.6(5) . . ?
N1 C9 C11 109.7(4) . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9A 108.4 . . ?
C11 C9 H9A 108.4 . . ?
O4 C10 C9 107.7(5) . . ?
O4 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O4 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O2 C11 O3 125.5(6) . . ?
O2 C11 C9 118.2(5) . . ?
O3 C11 C9 116.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2004683'
loop_
_audit_author_name
_audit_author_address
'Qianli Li '
;Liaocheng University
China
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   7.527(4)
_cell_length_b                   14.125(8)
_cell_length_c                   23.965(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2547.93
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.40749(15) 0.45173(6) 0.30669(4)
Cu2 Cu 0.07510(15) 0.33665(6) 0.29692(4)
O1 O 0.2060(8) 0.4077(4) 0.3513(2)
O2 O 0.6040(9) 0.5035(4) 0.2647(2)
O3 O 0.8563(9) 0.5830(4) 0.2734(2)
O4 O 0.8096(13) 0.5727(7) 0.4453(3)
H4C H 0.9025 0.5691 0.4630
O5 O 0.2546(8) 0.3953(4) 0.2484(2)
O6 O -0.1558(8) 0.3406(4) 0.3332(2)
O7 O -0.4373(9) 0.2994(4) 0.3224(2)
O8 O -0.2294(7) 0.0962(3) 0.2096(2)
H8B H -0.1238 0.0844 0.2046
O1W O 0.2231(12) 0.1993(4) 0.3205(3)
C1T C 0.4449(13) 0.3809(5) 0.1682(3)
H1TA H 0.5428 0.4014 0.1886
C1 C 0.7201(13) 0.5507(6) 0.2932(4)
C2 C 0.6807(12) 0.5690(6) 0.3545(3)
H2A H 0.6349 0.6337 0.3578
C3 C 0.8451(14) 0.5623(7) 0.3894(3)
H3A H 0.9007 0.5012 0.3833
H3B H 0.9282 0.6109 0.3779
C4 C 0.4077(14) 0.5398(5) 0.4138(3)
H4A H 0.4728 0.5741 0.4423
H4B H 0.3277 0.5840 0.3957
C5 C 0.3041(13) 0.4647(6) 0.4402(3)
C6 C 0.2064(12) 0.3983(6) 0.4078(3)
C7 C 0.1172(15) 0.3271(6) 0.4345(3)
H7A H 0.0552 0.2824 0.4138
C8 C 0.1182(17) 0.3211(7) 0.4913(4)
H8A H 0.0555 0.2720 0.5080
C9 C 0.2060(17) 0.3832(7) 0.5249(4)
C10 C 0.3008(14) 0.4523(6) 0.4983(3)
H10A H 0.3672 0.4938 0.5201
C11 C 0.207(2) 0.3799(9) 0.5877(4)
H11A H 0.2765 0.4315 0.6019
H11B H 0.2574 0.3210 0.5999
H11C H 0.0873 0.3851 0.6013
C12 C -0.2804(13) 0.3004(5) 0.3071(4)
C13 C -0.2338(12) 0.2485(5) 0.2533(3)
H13A H -0.3186 0.2678 0.2244
C14 C -0.2515(13) 0.1428(5) 0.2618(3)
H14A H -0.1620 0.1210 0.2879
H14B H -0.3676 0.1282 0.2771
C15 C -0.0473(12) 0.3415(6) 0.1860(3)
H15A H -0.1306 0.3199 0.1579
H15B H -0.0828 0.4045 0.1977
C16 C 0.1337(12) 0.3451(6) 0.1619(3)
C17 C 0.2778(11) 0.3738(5) 0.1939(3)
C18 C 0.4631(11) 0.3571(6) 0.1122(3)
H18A H 0.5749 0.3620 0.0959
C19 C 0.3274(13) 0.3274(6) 0.0807(3)
C20 C 0.1592(13) 0.3211(6) 0.1066(3)
H20A H 0.0626 0.3002 0.0858
C21 C 0.3506(15) 0.2997(7) 0.0201(3)
H21A H 0.4725 0.3083 0.0094
H21B H 0.2761 0.3388 -0.0028
H21C H 0.3181 0.2345 0.0153
N1 N 0.5345(10) 0.5020(4) 0.3721(2)
H1A H 0.5890 0.4516 0.3885
N2 N -0.0527(10) 0.2763(4) 0.2348(2)
H2B H 0.0071 0.2226 0.2254
Cu1 Cu -0.59251(15) 0.45173(6) 0.30669(4)
Cu1 Cu -0.40749(15) -0.04827(6) 0.19331(4)
O7 O 0.5627(9) 0.2994(4) 0.3224(2)
O8 O 0.2294(7) 0.5962(3) 0.2904(2)
Cu1 Cu 0.09251(15) 0.54827(6) 0.80669(4)
Cu2 Cu 0.42490(15) 0.66335(6) 0.79692(4)
O1 O 0.2940(8) 0.5923(4) 0.8513(2)
O2 O -0.1040(9) 0.4965(4) 0.7647(2)
O3 O -0.3563(9) 0.4170(4) 0.7734(2)
O4 O -0.3096(13) 0.4273(7) 0.9453(3)
H4C H -0.4025 0.4309 0.9630
O5 O 0.2454(8) 0.6047(4) 0.7484(2)
O6 O 0.6558(8) 0.6594(4) 0.8332(2)
O7 O 0.9373(9) 0.7006(4) 0.8224(2)
O8 O 0.7294(7) 0.9038(3) 0.7096(2)
H8B H 0.6238 0.9156 0.7046
O1W O 0.2769(12) 0.8007(4) 0.8205(3)
C1T C 0.0551(13) 0.6191(5) 0.6682(3)
H1TA H -0.0428 0.5986 0.6886
C1 C -0.2201(13) 0.4493(6) 0.7932(4)
C2 C -0.1807(12) 0.4310(6) 0.8545(3)
H2A H -0.1349 0.3663 0.8578
C3 C -0.3451(14) 0.4377(7) 0.8894(3)
H3A H -0.4007 0.4988 0.8833
H3B H -0.4282 0.3891 0.8779
C4 C 0.0923(14) 0.4602(5) 0.9138(3)
H4A H 0.0272 0.4259 0.9423
H4B H 0.1723 0.4160 0.8957
C5 C 0.1959(13) 0.5353(6) 0.9402(3)
C6 C 0.2936(12) 0.6017(6) 0.9078(3)
C7 C 0.3828(15) 0.6729(6) 0.9345(3)
H7A H 0.4448 0.7176 0.9138
C8 C 0.3818(17) 0.6789(7) 0.9913(4)
H8A H 0.4445 0.7280 1.0080
C9 C 0.2940(17) 0.6168(7) 1.0249(4)
C10 C 0.1992(14) 0.5477(6) 0.9983(3)
H10A H 0.1328 0.5062 1.0201
C11 C 0.293(2) 0.6201(9) 1.0877(4)
H11A H 0.2235 0.5685 1.1019
H11B H 0.2426 0.6790 1.0999
H11C H 0.4127 0.6149 1.1013
C12 C 0.7804(13) 0.6996(5) 0.8071(4)
C13 C 0.7338(12) 0.7515(5) 0.7533(3)
H13A H 0.8186 0.7322 0.7244
C14 C 0.7515(13) 0.8572(5) 0.7618(3)
H14A H 0.6620 0.8790 0.7879
H14B H 0.8676 0.8718 0.7771
C15 C 0.5473(12) 0.6585(6) 0.6860(3)
H15A H 0.6306 0.6801 0.6579
H15B H 0.5828 0.5955 0.6977
C16 C 0.3663(12) 0.6549(6) 0.6619(3)
C17 C 0.2222(11) 0.6262(5) 0.6939(3)
C18 C 0.0369(11) 0.6429(6) 0.6122(3)
H18A H -0.0749 0.6380 0.5959
C19 C 0.1726(13) 0.6726(6) 0.5807(3)
C20 C 0.3408(13) 0.6789(6) 0.6066(3)
H20A H 0.4374 0.6998 0.5858
C21 C 0.1494(15) 0.7003(7) 0.5201(3)
H21A H 0.0275 0.6917 0.5094
H21B H 0.2239 0.6612 0.4972
H21C H 0.1819 0.7655 0.5153
N1 N -0.0345(10) 0.4980(4) 0.8721(2)
H1A H -0.0890 0.5484 0.8885
N2 N 0.5527(10) 0.7237(4) 0.7348(2)
H2B H 0.4929 0.7774 0.7254
Cu1 Cu 1.09251(15) 0.54827(6) 0.80669(4)
Cu1 Cu 0.90749(15) 1.04827(6) 0.69331(4)
O7 O -0.0627(9) 0.7006(4) 0.8224(2)
O8 O 0.2706(7) 0.4038(3) 0.7904(2)
Cu1 Cu 0.90749(15) 0.04827(6) 0.69331(4)
Cu2 Cu 0.57510(15) 0.16335(6) 0.70308(4)
O1 O 0.7060(8) 0.0923(4) 0.6487(2)
O2 O 1.1040(9) -0.0035(4) 0.7353(2)
O3 O 1.3563(9) -0.0830(4) 0.7266(2)
O4 O 1.3096(13) -0.0727(7) 0.5547(3)
H4C H 1.4025 -0.0691 0.5370
O5 O 0.7546(8) 0.1047(4) 0.7516(2)
O6 O 0.3442(8) 0.1594(4) 0.6668(2)
O7 O 0.0627(9) 0.2006(4) 0.6776(2)
H8B H 0.3762 0.4156 0.7954
O1W O 0.7231(12) 0.3007(4) 0.6795(3)
C1T C 0.9449(13) 0.1191(5) 0.8318(3)
H1TA H 1.0428 0.0986 0.8114
C1 C 1.2201(13) -0.0507(6) 0.7068(4)
C2 C 1.1807(12) -0.0690(6) 0.6455(3)
H2A H 1.1349 -0.1337 0.6422
C3 C 1.3451(14) -0.0623(7) 0.6106(3)
H3A H 1.4007 -0.0012 0.6167
H3B H 1.4282 -0.1109 0.6221
C4 C 0.9077(14) -0.0398(5) 0.5862(3)
H4A H 0.9728 -0.0741 0.5577
H4B H 0.8277 -0.0840 0.6043
C5 C 0.8041(13) 0.0353(6) 0.5598(3)
C6 C 0.7064(12) 0.1017(6) 0.5922(3)
C7 C 0.6172(15) 0.1729(6) 0.5655(3)
H7A H 0.5552 0.2176 0.5862
C8 C 0.6182(17) 0.1789(7) 0.5087(4)
H8A H 0.5555 0.2280 0.4920
C9 C 0.7060(17) 0.1168(7) 0.4751(4)
C10 C 0.8008(14) 0.0477(6) 0.5017(3)
H10A H 0.8672 0.0062 0.4799
C11 C 0.707(2) 0.1201(9) 0.4123(4)
H11A H 0.7765 0.0685 0.3981
H11B H 0.7574 0.1790 0.4001
H11C H 0.5873 0.1149 0.3987
C12 C 0.2196(13) 0.1996(5) 0.6929(4)
C13 C 0.2662(12) 0.2515(5) 0.7467(3)
H13A H 0.1814 0.2322 0.7756
C14 C 0.2485(13) 0.3572(5) 0.7382(3)
H14A H 0.3380 0.3790 0.7121
H14B H 0.1324 0.3718 0.7229
C15 C 0.4527(12) 0.1585(6) 0.8140(3)
H15A H 0.3694 0.1801 0.8421
H15B H 0.4172 0.0955 0.8023
C16 C 0.6337(12) 0.1549(6) 0.8381(3)
C17 C 0.7778(11) 0.1262(5) 0.8061(3)
C18 C 0.9631(11) 0.1429(6) 0.8878(3)
H18A H 1.0749 0.1380 0.9041
C19 C 0.8274(13) 0.1726(6) 0.9193(3)
C20 C 0.6592(13) 0.1789(6) 0.8934(3)
H20A H 0.5626 0.1998 0.9142
C21 C 0.8506(15) 0.2003(7) 0.9799(3)
H21A H 0.9725 0.1917 0.9906
H21B H 0.7761 0.1612 1.0028
H21C H 0.8181 0.2655 0.9847
N1 N 1.0345(10) -0.0020(4) 0.6279(2)
H1A H 1.0890 0.0484 0.6115
N2 N 0.4473(10) 0.2237(4) 0.7652(2)
H2B H 0.5071 0.2774 0.7746
Cu1 Cu -0.09251(15) 0.04827(6) 0.69331(4)
O7 O 1.0627(9) 0.2006(4) 0.6776(2)
O8 O 0.7294(7) -0.0962(3) 0.7096(2)
Cu1 Cu 0.59251(15) 0.95173(6) 0.19331(4)
Cu2 Cu 0.92490(15) 0.83665(6) 0.20308(4)
O1 O 0.7940(8) 0.9077(4) 0.1487(2)
O2 O 0.3960(9) 1.0035(4) 0.2353(2)
O3 O 0.1437(9) 1.0830(4) 0.2266(2)
O4 O 0.1904(13) 1.0727(7) 0.0547(3)
H4C H 0.0975 1.0691 0.0370
O5 O 0.7454(8) 0.8953(4) 0.2516(2)
O6 O 1.1558(8) 0.8406(4) 0.1668(2)
O7 O 1.4373(9) 0.7994(4) 0.1776(2)
O8 O 1.2294(7) 0.5962(3) 0.2904(2)
H8B H 1.1238 0.5844 0.2954
O1W O 0.7769(12) 0.6993(4) 0.1795(3)
C1T C 0.5551(13) 0.8809(5) 0.3318(3)
H1TA H 0.4572 0.9014 0.3114
C1 C 0.2799(13) 1.0507(6) 0.2068(4)
C2 C 0.3193(12) 1.0690(6) 0.1455(3)
H2A H 0.3651 1.1337 0.1422
C3 C 0.1549(14) 1.0623(7) 0.1106(3)
H3A H 0.0993 1.0012 0.1167
H3B H 0.0718 1.1109 0.1221
C4 C 0.5923(14) 1.0398(5) 0.0862(3)
H4A H 0.5272 1.0741 0.0577
H4B H 0.6723 1.0840 0.1043
C5 C 0.6959(13) 0.9647(6) 0.0598(3)
C6 C 0.7936(12) 0.8983(6) 0.0922(3)
C7 C 0.8828(15) 0.8271(6) 0.0655(3)
H7A H 0.9448 0.7824 0.0862
C8 C 0.8818(17) 0.8211(7) 0.0087(4)
H8A H 0.9445 0.7720 -0.0080
C9 C 0.7940(17) 0.8832(7) -0.0249(4)
C10 C 0.6992(14) 0.9523(6) 0.0017(3)
H10A H 0.6328 0.9938 -0.0201
C11 C 0.793(2) 0.8799(9) -0.0877(4)
H11A H 0.7235 0.9315 -0.1019
H11B H 0.7426 0.8210 -0.0999
H11C H 0.9127 0.8851 -0.1013
C12 C 1.2804(13) 0.8004(5) 0.1929(4)
C13 C 1.2338(12) 0.7485(5) 0.2467(3)
H13A H 1.3186 0.7678 0.2756
C14 C 1.2515(13) 0.6428(5) 0.2382(3)
H14A H 1.1620 0.6210 0.2121
H14B H 1.3676 0.6282 0.2229
C15 C 1.0473(12) 0.8415(6) 0.3140(3)
H15A H 1.1306 0.8199 0.3421
H15B H 1.0828 0.9045 0.3023
C16 C 0.8663(12) 0.8451(6) 0.3381(3)
C17 C 0.7222(11) 0.8738(5) 0.3061(3)
C18 C 0.5369(11) 0.8571(6) 0.3878(3)
H18A H 0.4251 0.8620 0.4041
C19 C 0.6726(13) 0.8274(6) 0.4193(3)
C20 C 0.8408(13) 0.8211(6) 0.3934(3)
H20A H 0.9374 0.8002 0.4142
C21 C 0.6494(15) 0.7997(7) 0.4799(3)
H21A H 0.5275 0.8083 0.4906
H21B H 0.7239 0.8388 0.5028
H21C H 0.6819 0.7345 0.4847
N1 N 0.4655(10) 1.0020(4) 0.1279(2)
H1A H 0.4110 0.9516 0.1115
N2 N 1.0527(10) 0.7763(4) 0.2652(2)
H2B H 0.9929 0.7226 0.2746
Cu1 Cu 1.59251(15) 0.95173(6) 0.19331(4)
Cu1 Cu 1.40749(15) 0.45173(6) 0.30669(4)
O7 O 0.4373(9) 0.7994(4) 0.1776(2)
O8 O 0.7706(7) 1.0962(3) 0.2096(2)
O1W O -0.7769(12) 0.1993(4) 0.3205(3)
O5 O -0.2546(8) -0.1047(4) 0.2516(2)
O3 O 0.1437(9) 0.0830(4) 0.2266(2)
O6 O 0.8442(8) 0.3406(4) 0.3332(2)
O3 O -0.1437(9) 0.5830(4) 0.2734(2)
N2 N 0.0527(10) 0.7763(4) 0.2652(2)
O8 O -0.7294(7) 0.4038(3) 0.7904(2)
O1W O -0.2769(12) 0.3007(4) 0.6795(3)
O1W O 1.2769(12) 0.8007(4) 0.8205(3)
O5 O 0.7546(8) 1.1047(4) 0.7516(2)
O3 O 0.3563(9) 0.9170(4) 0.7266(2)
O6 O -0.3442(8) 0.6594(4) 0.8332(2)
O3 O 0.6437(9) 0.4170(4) 0.7734(2)
O8 O -0.2294(7) 1.0962(3) 0.2096(2)
O1W O 0.2231(12) 1.1993(4) 0.3205(3)
O1W O 1.7769(12) 0.6993(4) 0.1795(3)
O5 O 1.2546(8) 0.3953(4) 0.2484(2)
O6 O 0.1558(8) 0.8406(4) 0.1668(2)
O3 O 1.1437(9) 1.0830(4) 0.2266(2)
N2 N 0.9473(10) 1.2763(4) 0.2348(2)

#END
####################################################################### 
# 
# 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_4190503zq_0m
_database_code_depnum_ccdc_archive 'CCDC 2004684'
loop_
_audit_author_name
_audit_author_address
'Qianli Li '
;Liaocheng University
China
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   11.570(4)
_cell_length_b                   7.832(3)
_cell_length_c                   13.325(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.669(5)
_cell_angle_gamma                90.00
_cell_volume                     1190.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.88789(3) 0.75928(6) 0.15974(3)
Cu2 Cu 0.72688(4) 0.94271(6) 0.27805(3)
Cl2 Cl 0.44424(10) 1.06888(17) -0.24362(8)
Cl1 Cl 1.18601(10) 0.80355(18) 0.69571(8)
O2 O 0.8778(2) 0.8315(4) 0.29842(18)
O1 O 0.7558(2) 0.9159(4) 0.13970(17)
O6 O 1.0059(2) 0.5843(3) 0.18783(18)
O5 O 0.6095(3) 1.1422(4) 0.5483(2)
H5 H 0.6608 1.1293 0.6004
O3 O 0.5724(2) 1.0356(4) 0.2539(2)
O8 O 0.9701(2) 0.4343(4) -0.10560(18)
H8 H 0.9468 0.4633 -0.1696
O7 O 1.0674(2) 0.3494(4) 0.1208(2)
O4 O 0.4181(2) 1.0793(5) 0.3302(2)
N2 N 0.8371(2) 0.6370(4) 0.0281(2)
H2 H 0.8744 0.6863 -0.0213
N1 N 0.7071(2) 0.9220(4) 0.4213(2)
H1 H 0.7382 1.0198 0.4551
C11 C 0.6882(3) 0.9515(6) 0.0489(2)
C6 C 0.5507(3) 0.9847(6) 0.5232(3)
H6A H 0.4650 1.0007 0.5181
H6B H 0.5767 0.8994 0.5771
C13 C 0.7073(3) 0.6468(5) -0.0067(3)
H13A H 0.6670 0.5950 0.0459
H13B H 0.6862 0.5792 -0.0699
C1 C 0.9493(3) 0.8201(5) 0.3904(3)
C14 C 0.8798(3) 0.4601(5) 0.0459(2)
H14 H 0.8212 0.3995 0.0804
C20 C 0.6403(3) 1.1152(5) 0.0312(3)
H20 H 0.6575 1.2004 0.0822
C18 C 0.5431(3) 1.0276(5) -0.1317(3)
C7 C 0.9750(3) 0.7911(6) 0.5726(3)
H7 H 0.9435 0.7768 0.6335
C4 C 0.5789(3) 0.9221(5) 0.4223(2)
H4 H 0.5516 0.8010 0.4138
C19 C 0.5685(3) 1.1544(5) -0.0593(3)
H19 H 0.5372 1.2661 -0.0715
C15 C 0.9951(3) 0.4624(5) 0.1219(3)
C12 C 0.6644(3) 0.8268(5) -0.0263(3)
C3 C 0.7715(3) 0.7728(6) 0.4723(3)
H3A H 0.7459 0.6676 0.4338
H3B H 0.7530 0.7604 0.5418
C17 C 0.5903(3) 0.8662(5) -0.1176(3)
H17 H 0.5729 0.7824 -0.1695
C9 C 1.1431(3) 0.8303(5) 0.4914(3)
H9 H 1.2257 0.8419 0.4967
C2 C 0.9018(3) 0.7948(5) 0.4784(3)
C5 C 0.5168(3) 1.0213(5) 0.3301(3)
C10 C 1.0704(3) 0.8354(5) 0.3963(3)
H10 H 1.1033 0.8492 0.3361
C16 C 0.8884(3) 0.3593(5) -0.0501(3)
H16A H 0.9129 0.2409 -0.0314
H16B H 0.8103 0.3547 -0.0937
C8 C 1.0939(3) 0.8085(5) 0.5758(3)
Cu1 Cu 1.11211(3) 0.25928(6) -0.15974(3)
O8 O 1.0299(2) 0.9343(4) 0.10560(18)
Cu1 Cu 0.11211(3) 0.25928(6) 0.84026(3)
Cu2 Cu 0.27312(4) 0.44271(6) 0.72195(3)
Cl2 Cl 0.55576(10) 0.56888(17) 1.24362(8)
Cl1 Cl -0.18601(10) 0.30355(18) 0.30429(8)
O2 O 0.1222(2) 0.3315(4) 0.70158(18)
O1 O 0.2442(2) 0.4159(4) 0.86030(17)
O6 O -0.0059(2) 0.0843(3) 0.81217(18)
O5 O 0.3905(3) 0.6422(4) 0.4517(2)
H5 H 0.3392 0.6293 0.3996
O3 O 0.4276(2) 0.5356(4) 0.7461(2)
O8 O 0.0299(2) -0.0657(4) 1.10560(18)
H8 H 0.0532 -0.0367 1.1696
O7 O -0.0674(2) -0.1506(4) 0.8792(2)
O4 O 0.5819(2) 0.5793(5) 0.6698(2)
N2 N 0.1629(2) 0.1370(4) 0.9719(2)
H2 H 0.1256 0.1863 1.0213
N1 N 0.2929(2) 0.4220(4) 0.5787(2)
H1 H 0.2618 0.5198 0.5449
C11 C 0.3118(3) 0.4515(6) 0.9511(2)
C6 C 0.4493(3) 0.4847(6) 0.4768(3)
H6A H 0.5350 0.5007 0.4819
H6B H 0.4233 0.3994 0.4229
C13 C 0.2927(3) 0.1468(5) 1.0067(3)
H13A H 0.3330 0.0950 0.9541
H13B H 0.3138 0.0792 1.0699
C1 C 0.0507(3) 0.3201(5) 0.6096(3)
C14 C 0.1202(3) -0.0399(5) 0.9541(2)
H14 H 0.1788 -0.1005 0.9196
C20 C 0.3597(3) 0.6152(5) 0.9688(3)
H20 H 0.3425 0.7004 0.9178
C18 C 0.4569(3) 0.5276(5) 1.1317(3)
C7 C 0.0250(3) 0.2911(6) 0.4274(3)
H7 H 0.0565 0.2768 0.3665
C4 C 0.4211(3) 0.4221(5) 0.5777(2)
H4 H 0.4484 0.3010 0.5862
C19 C 0.4315(3) 0.6544(5) 1.0593(3)
H19 H 0.4628 0.7661 1.0715
C15 C 0.0049(3) -0.0376(5) 0.8781(3)
C12 C 0.3356(3) 0.3268(5) 1.0263(3)
C3 C 0.2285(3) 0.2728(6) 0.5277(3)
H3A H 0.2541 0.1676 0.5662
H3B H 0.2470 0.2604 0.4582
C17 C 0.4097(3) 0.3662(5) 1.1176(3)
H17 H 0.4271 0.2824 1.1695
C9 C -0.1431(3) 0.3303(5) 0.5086(3)
H9 H -0.2257 0.3419 0.5033
C2 C 0.0982(3) 0.2948(5) 0.5216(3)
C5 C 0.4832(3) 0.5213(5) 0.6699(3)
C10 C -0.0704(3) 0.3354(5) 0.6037(3)
H10 H -0.1033 0.3492 0.6639
C16 C 0.1116(3) -0.1407(5) 1.0501(3)
H16A H 0.0871 -0.2591 1.0314
H16B H 0.1897 -0.1453 1.0937
C8 C -0.0939(3) 0.3085(5) 0.4242(3)
Cu1 Cu -0.11211(3) -0.24072(6) 1.15974(3)
O8 O -0.0299(2) 0.4343(4) 0.89440(18)
O9 O 0.1891(3) 0.1093(4) 0.2413(3)
H9A H 0.2631 0.0983 0.2567
H9B H 0.1721 0.2140 0.2306
O9 O 0.8109(3) 0.6093(4) 0.7587(3)
H9A H 0.7369 0.5983 0.7433
H9B H 0.8279 0.7140 0.7694
O10 O 0.7537(3) 0.0716(8) 0.7259(3)
H10A H 0.7866 0.1544 0.7608
H10B H 0.7956 -0.0147 0.7467
O10 O 0.2463(3) 0.5716(8) 0.2741(3)
H10A H 0.2134 0.6544 0.2392
H10B H 0.2044 0.4853 0.2533
O6 O 0.9941(2) 0.0843(3) -0.18783(18)
N2 N 1.1629(2) 0.1370(4) -0.0281(2)
O7 O 0.9326(2) 0.8494(4) -0.1208(2)
N2 N 1.1629(2) 1.1370(4) -0.0281(2)
O9 O 0.1891(3) 1.1093(4) 0.2413(3)
O9 O 1.1891(3) 0.1093(4) 0.2413(3)
O9 O 1.1891(3) 1.1093(4) 0.2413(3)
O9 O 0.8109(3) 0.6093(4) -0.2413(3)
O10 O 0.7537(3) 1.0716(8) 0.7259(3)
O10 O 1.2463(3) 0.5716(8) 0.2741(3)
O6 O 0.0059(2) -0.4157(3) 1.18783(18)
N2 N -0.1629(2) -0.3630(4) 1.0281(2)
O7 O 0.0674(2) 0.3494(4) 1.1208(2)
N2 N -0.1629(2) 0.6370(4) 1.0281(2)
O9 O -0.1891(3) -0.3907(4) 0.7587(3)
O9 O -0.1891(3) 0.6093(4) 0.7587(3)
O9 O 0.1891(3) 0.1093(4) 1.2413(3)
O10 O -0.2463(3) 0.0716(8) 0.7259(3)
O8 O 0.0299(2) -0.0657(4) 0.10560(18)
O7 O 0.0674(2) 0.3494(4) 0.1208(2)
O4 O 0.4181(2) 0.0793(5) 0.3302(2)
O8 O 0.9701(2) 0.4343(4) 0.89440(18)
O7 O 0.9326(2) 0.8494(4) 0.8792(2)
O5 O 0.6095(3) 0.1422(4) 0.5483(2)
O6 O 0.9941(2) 0.0843(3) 0.81217(18)
O6 O 0.0059(2) 0.5843(3) 0.18783(18)

#END
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2004682'
loop_
_audit_author_name
_audit_author_address
'Qianli Li '
;Liaocheng University
China
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H12 Cl N O4'
_chemical_formula_weight         245.66

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_chemical_absolute_configuration rmad

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

_cell_length_a                   6.024(2)
_cell_length_b                   4.8980(18)
_cell_length_c                   17.898(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.152(6)
_cell_angle_gamma                90.00
_cell_volume                     528.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1252
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             256
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2641
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1586
_reflns_number_gt                1418
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.15(11)
_refine_ls_number_reflns         1586
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8238(3) 0.1078(5) 0.33209(11) 0.0278(5) Uani 1 1 d . . .
H1A H 0.9542 0.0379 0.3476 0.033 Uiso 1 1 calc R . .
H1B H 0.8395 0.2900 0.3285 0.033 Uiso 1 1 calc R . .
Cl1 Cl 1.2158(2) 0.2434(3) 0.01988(6) 0.0808(4) Uani 1 1 d . . .
O1 O 1.0764(3) -0.3899(5) 0.28985(11) 0.0367(5) Uani 1 1 d . . .
O2 O 0.4460(3) 0.3818(5) 0.32370(11) 0.0409(6) Uani 1 1 d . . .
O3 O 0.2635(3) 0.0968(5) 0.39631(11) 0.0402(5) Uani 1 1 d . . .
O4 O 0.7673(3) 0.4148(6) 0.46184(12) 0.0473(6) Uani 1 1 d . . .
H4A H 0.7591 0.4771 0.5043 0.071 Uiso 1 1 calc R . .
C1 C 1.1789(5) 0.0562(8) 0.10024(17) 0.0461(8) Uani 1 1 d . . .
C2 C 1.3258(5) -0.1430(8) 0.11883(18) 0.0483(9) Uani 1 1 d . . .
H2A H 1.4481 -0.1754 0.0885 0.058 Uiso 1 1 calc R . .
C3 C 1.2954(4) -0.2961(7) 0.18174(16) 0.0396(7) Uani 1 1 d . . .
H3A H 1.3955 -0.4339 0.1938 0.048 Uiso 1 1 calc R . .
C4 C 1.1164(4) -0.2457(7) 0.22723(15) 0.0314(6) Uani 1 1 d . . .
C5 C 0.9668(4) -0.0432(6) 0.20843(15) 0.0310(6) Uani 1 1 d . . .
C6 C 0.9992(5) 0.1081(8) 0.14484(16) 0.0420(7) Uani 1 1 d . . .
H6A H 0.8995 0.2455 0.1321 0.050 Uiso 1 1 calc R . .
C7 C 0.7679(4) -0.0064(7) 0.25672(15) 0.0364(7) Uani 1 1 d . . .
H7A H 0.6950 -0.1815 0.2630 0.044 Uiso 1 1 calc R . .
H7B H 0.6643 0.1153 0.2319 0.044 Uiso 1 1 calc R . .
C8 C 0.6504(4) 0.0449(6) 0.38812(14) 0.0288(6) Uani 1 1 d . . .
H8A H 0.6254 -0.1528 0.3887 0.035 Uiso 1 1 calc R . .
C9 C 0.4336(4) 0.1867(6) 0.36729(14) 0.0294(7) Uani 1 1 d . . .
C10 C 0.7292(4) 0.1324(8) 0.46382(16) 0.0367(7) Uani 1 1 d . . .
H10A H 0.6180 0.0896 0.5011 0.044 Uiso 1 1 calc R . .
H10B H 0.8651 0.0370 0.4767 0.044 Uiso 1 1 calc R . .
H1 H 1.197(6) -0.476(10) 0.305(2) 0.070(13) Uiso 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
N1 C8 1.482(3) . ?
N1 C7 1.498(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
Cl1 C1 1.721(3) . ?
O1 C4 1.347(4) . ?
O1 H1 0.88(4) . ?
O2 C9 1.236(3) . ?
O3 C9 1.231(3) . ?
O4 C10 1.403(5) . ?
O4 H4A 0.8200 . ?
C1 C2 1.358(5) . ?
C1 C6 1.370(4) . ?
C2 C3 1.365(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(4) . ?
C5 C6 1.372(4) . ?
C5 C7 1.490(4) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.497(4) . ?
C8 C9 1.525(3) . ?
C8 H8A 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C7 112.0(2) . . ?
C8 N1 H1A 109.2 . . ?
C7 N1 H1A 109.2 . . ?
C8 N1 H1B 109.2 . . ?
C7 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C4 O1 H1 111(2) . . ?
C10 O4 H4A 109.5 . . ?
C2 C1 C6 120.4(3) . . ?
C2 C1 Cl1 120.1(3) . . ?
C6 C1 Cl1 119.5(3) . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
O1 C4 C3 122.8(3) . . ?
O1 C4 C5 117.5(2) . . ?
C3 C4 C5 119.8(3) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 C7 122.1(3) . . ?
C4 C5 C7 118.1(2) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C5 C7 N1 112.9(2) . . ?
C5 C7 H7A 109.0 . . ?
N1 C7 H7A 109.0 . . ?
C5 C7 H7B 109.0 . . ?
N1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C10 109.3(2) . . ?
N1 C8 C9 110.2(2) . . ?
C10 C8 C9 111.1(2) . . ?
N1 C8 H8A 108.7 . . ?
C10 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
O3 C9 O2 126.5(2) . . ?
O3 C9 C8 116.6(2) . . ?
O2 C9 C8 116.9(2) . . ?
O4 C10 C8 108.1(3) . . ?
O4 C10 H10A 110.1 . . ?
C8 C10 H10A 110.1 . . ?
O4 C10 H10B 110.1 . . ?
C8 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2004685'
loop_
_audit_author_name
_audit_author_address
'Qianli Li '
;Liaocheng University
China
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Br2 Cu2 N2 O10'
_chemical_formula_weight         735.28

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.541(6)
_cell_length_b                   7.848(4)
_cell_length_c                   13.547(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.201(9)
_cell_angle_gamma                90.00
_cell_volume                     1214.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    5.100
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3194
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6146
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         24.98
_reflns_number_total             4038
_reflns_number_gt                3174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(17)
_refine_ls_number_reflns         4038
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.55628(9) 1.05358(14) 0.74194(7) 0.0493(3) Uani 1 1 d . . .
Cu2 Cu 0.11342(8) 0.74268(13) 0.34095(7) 0.0263(3) Uani 1 1 d . . .
Cu1 Cu 0.27743(8) 0.92687(14) 0.22381(7) 0.0290(3) Uani 1 1 d . . .
Br1 Br -0.18123(9) 0.79294(15) -0.18948(7) 0.0574(4) Uani 1 1 d . . .
O1 O 0.1283(4) 0.8119(8) 0.2039(4) 0.0339(16) Uani 1 1 d . . .
O5 O 0.2459(4) 0.8980(8) 0.3586(4) 0.0290(14) Uani 1 1 d . . .
O6 O -0.0066(4) 0.5682(8) 0.3143(4) 0.0276(13) Uani 1 1 d . . .
N1 N 0.2987(5) 0.9083(9) 0.0824(4) 0.0242(15) Uani 1 1 d . . .
H1A H 0.2672 1.0032 0.0505 0.029 Uiso 1 1 calc R . .
N2 N 0.1608(5) 0.6218(8) 0.4699(4) 0.0205(15) Uani 1 1 d . . .
H2B H 0.1234 0.6708 0.5173 0.025 Uiso 1 1 calc R . .
C6 C 0.1079(6) 0.7781(11) 0.0297(5) 0.0272(19) Uani 1 1 d . . .
O3 O 0.5830(5) 1.0782(10) 0.1655(4) 0.0517(19) Uani 1 1 d . . .
C16 C 0.3305(6) 0.8096(11) 0.5210(6) 0.0249(19) Uani 1 1 d . . .
C7 C 0.2370(6) 0.7570(13) 0.0324(6) 0.034(2) Uani 1 1 d . . .
H7A H 0.2554 0.7466 -0.0350 0.041 Uiso 1 1 calc R . .
H7B H 0.2629 0.6542 0.0687 0.041 Uiso 1 1 calc R . .
C4 C -0.0836(7) 0.7934(12) -0.0635(5) 0.029(2) Uani 1 1 d . . .
C2 C -0.0625(7) 0.8169(12) 0.1105(6) 0.036(2) Uani 1 1 d . . .
H2A H -0.0948 0.8318 0.1690 0.043 Uiso 1 1 calc R . .
O2 O 0.4298(5) 1.0274(9) 0.2442(4) 0.0379(16) Uani 1 1 d . . .
C11 C 0.3118(6) 0.9356(12) 0.4473(5) 0.0220(18) Uani 1 1 d . . .
C15 C 0.4033(7) 0.8492(11) 0.6113(6) 0.027(2) Uani 1 1 d . . .
H15A H 0.4197 0.7667 0.6605 0.032 Uiso 1 1 calc R . .
C1 C 0.0581(6) 0.7988(11) 0.1141(5) 0.0251(19) Uani 1 1 d . . .
C5 C 0.0343(8) 0.7772(12) -0.0609(6) 0.034(2) Uani 1 1 d . . .
H5A H 0.0657 0.7655 -0.1201 0.041 Uiso 1 1 calc R . .
C14 C 0.4498(7) 1.0102(12) 0.6259(6) 0.030(2) Uani 1 1 d . . .
C12 C 0.3571(6) 1.0975(11) 0.4634(6) 0.030(2) Uani 1 1 d . . .
H12A H 0.3409 1.1807 0.4145 0.036 Uiso 1 1 calc R . .
C19 C 0.0036(7) 0.4528(12) 0.3780(6) 0.032(2) Uani 1 1 d . . .
C17 C 0.2892(7) 0.6325(11) 0.5027(6) 0.0258(19) Uani 1 1 d . . .
H17A H 0.3088 0.5667 0.5634 0.031 Uiso 1 1 calc R . .
H17B H 0.3297 0.5820 0.4519 0.031 Uiso 1 1 calc R . .
O7 O -0.0681(5) 0.3338(8) 0.3799(4) 0.0446(18) Uani 1 1 d . . .
C18 C 0.1177(7) 0.4470(10) 0.4533(5) 0.0232(18) Uani 1 1 d . . .
H18A H 0.1755 0.3880 0.4192 0.028 Uiso 1 1 calc R . .
C13 C 0.4281(7) 1.1371(12) 0.5546(6) 0.033(2) Uani 1 1 d . . .
H13A H 0.4594 1.2457 0.5663 0.040 Uiso 1 1 calc R . .
C8 C 0.4253(6) 0.9128(11) 0.0802(5) 0.0250(18) Uani 1 1 d . . .
H8A H 0.4543 0.7955 0.0880 0.030 Uiso 1 1 calc R . .
C10 C 0.4522(7) 0.9780(11) -0.0197(6) 0.032(2) Uani 1 1 d . . .
H10A H 0.5354 1.0005 -0.0157 0.038 Uiso 1 1 calc R . .
H10B H 0.4311 0.8922 -0.0707 0.038 Uiso 1 1 calc R . .
O1W O 0.8087(5) 0.0932(9) 0.2639(5) 0.0501(18) Uani 1 1 d . . .
C3 C -0.1335(8) 0.8126(12) 0.0197(6) 0.034(2) Uani 1 1 d . . .
H3A H -0.2143 0.8227 0.0160 0.040 Uiso 1 1 calc R . .
O4 O 0.3885(5) 1.1289(9) -0.0454(4) 0.0405(16) Uani 1 1 d . . .
H4A H 0.3422 1.1129 -0.0964 0.061 Uiso 1 1 calc R . .
C20 C 0.1100(7) 0.3458(12) 0.5479(6) 0.033(2) Uani 1 1 d . . .
H20A H 0.0872 0.2295 0.5305 0.039 Uiso 1 1 calc R . .
H20B H 0.1863 0.3430 0.5885 0.039 Uiso 1 1 calc R . .
C9 C 0.4865(8) 1.0164(12) 0.1687(6) 0.034(2) Uani 1 1 d . . .
O8 O 0.0268(5) 0.4198(8) 0.6040(4) 0.0351(14) Uani 1 1 d . . .
H8B H 0.0611 0.4791 0.6488 0.053 Uiso 1 1 calc R . .
O2W O 0.2414(6) 1.0396(15) -0.2174(5) 0.096(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C14 1.884(8) . ?
Cu2 O5 1.943(5) . ?
Cu2 O6 1.945(6) . ?
Cu2 O1 1.965(5) . ?
Cu2 N2 1.995(6) . ?
Cu2 O8 2.335(6) 2_556 ?
Cu2 Cu1 3.0080(16) . ?
Cu1 O2 1.911(6) . ?
Cu1 O5 1.925(5) . ?
Cu1 O1 1.928(5) . ?
Cu1 N1 1.972(6) . ?
Br1 C4 1.907(7) . ?
O1 C1 1.366(8) . ?
O5 C11 1.360(8) . ?
O6 C19 1.246(10) . ?
N1 C8 1.466(9) . ?
N1 C7 1.496(11) . ?
N1 H1A 0.9100 . ?
N2 C18 1.465(10) . ?
N2 C17 1.486(9) . ?
N2 H2B 0.9100 . ?
C6 C1 1.360(10) . ?
C6 C5 1.390(10) . ?
C6 C7 1.494(10) . ?
O3 C9 1.221(10) . ?
C16 C11 1.400(11) . ?
C16 C15 1.416(10) . ?
C16 C17 1.480(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C3 1.345(11) . ?
C4 C5 1.362(10) . ?
C2 C3 1.378(11) . ?
C2 C1 1.393(10) . ?
C2 H2A 0.9300 . ?
O2 C9 1.293(9) . ?
C11 C12 1.379(12) . ?
C15 C14 1.375(11) . ?
C15 H15A 0.9300 . ?
C5 H5A 0.9300 . ?
C14 C13 1.385(12) . ?
C12 C13 1.416(11) . ?
C12 H12A 0.9300 . ?
C19 O7 1.250(10) . ?
C19 C18 1.547(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.521(10) . ?
C18 H18A 0.9800 . ?
C13 H13A 0.9300 . ?
C8 C10 1.520(11) . ?
C8 C9 1.535(11) . ?
C8 H8A 0.9800 . ?
C10 O4 1.411(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3A 0.9300 . ?
O4 H4A 0.8200 . ?
C20 O8 1.430(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O8 Cu2 2.335(6) 2_546 ?
O8 H8B 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu2 O6 172.6(3) . . ?
O5 Cu2 O1 76.7(2) . . ?
O6 Cu2 O1 100.1(2) . . ?
O5 Cu2 N2 94.5(2) . . ?
O6 Cu2 N2 85.8(2) . . ?
O1 Cu2 N2 155.3(3) . . ?
O5 Cu2 O8 99.0(2) . 2_556 ?
O6 Cu2 O8 88.3(2) . 2_556 ?
O1 Cu2 O8 107.2(2) . 2_556 ?
N2 Cu2 O8 96.9(2) . 2_556 ?
O5 Cu2 Cu1 38.74(15) . . ?
O6 Cu2 Cu1 136.51(15) . . ?
O1 Cu2 Cu1 38.96(15) . . ?
N2 Cu2 Cu1 125.16(18) . . ?
O8 Cu2 Cu1 113.54(16) 2_556 . ?
O2 Cu1 O5 101.9(2) . . ?
O2 Cu1 O1 176.5(3) . . ?
O5 Cu1 O1 78.0(2) . . ?
O2 Cu1 N1 86.1(2) . . ?
O5 Cu1 N1 168.4(3) . . ?
O1 Cu1 N1 93.5(2) . . ?
O2 Cu1 Cu2 139.23(17) . . ?
O5 Cu1 Cu2 39.18(16) . . ?
O1 Cu1 Cu2 39.86(15) . . ?
N1 Cu1 Cu2 130.70(18) . . ?
C1 O1 Cu1 124.3(5) . . ?
C1 O1 Cu2 134.4(5) . . ?
Cu1 O1 Cu2 101.2(2) . . ?
C11 O5 Cu1 130.9(4) . . ?
C11 O5 Cu2 125.2(5) . . ?
Cu1 O5 Cu2 102.1(2) . . ?
C19 O6 Cu2 112.9(5) . . ?
C8 N1 C7 114.9(6) . . ?
C8 N1 Cu1 106.3(4) . . ?
C7 N1 Cu1 112.4(5) . . ?
C8 N1 H1A 107.6 . . ?
C7 N1 H1A 107.6 . . ?
Cu1 N1 H1A 107.6 . . ?
C18 N2 C17 113.6(6) . . ?
C18 N2 Cu2 105.4(4) . . ?
C17 N2 Cu2 111.8(5) . . ?
C18 N2 H2B 108.6 . . ?
C17 N2 H2B 108.6 . . ?
Cu2 N2 H2B 108.6 . . ?
C1 C6 C5 117.7(7) . . ?
C1 C6 C7 122.2(7) . . ?
C5 C6 C7 120.2(7) . . ?
C11 C16 C15 118.2(8) . . ?
C11 C16 C17 122.0(7) . . ?
C15 C16 C17 119.3(7) . . ?
C6 C7 N1 109.4(7) . . ?
C6 C7 H7A 109.8 . . ?
N1 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
N1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C3 C4 C5 122.3(7) . . ?
C3 C4 Br1 118.8(6) . . ?
C5 C4 Br1 118.9(6) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C9 O2 Cu1 114.6(5) . . ?
O5 C11 C12 119.4(7) . . ?
O5 C11 C16 119.1(8) . . ?
C12 C11 C16 121.4(7) . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C6 C1 O1 119.3(7) . . ?
C6 C1 C2 121.5(7) . . ?
O1 C1 C2 119.1(7) . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C15 C14 C13 122.2(8) . . ?
C15 C14 Br2 118.7(7) . . ?
C13 C14 Br2 118.9(6) . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
O6 C19 O7 124.0(8) . . ?
O6 C19 C18 117.8(7) . . ?
O7 C19 C18 118.0(8) . . ?
C16 C17 N2 112.8(7) . . ?
C16 C17 H17A 109.0 . . ?
N2 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
N2 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 C20 114.8(6) . . ?
N2 C18 C19 108.2(7) . . ?
C20 C18 C19 115.1(7) . . ?
N2 C18 H18A 106.0 . . ?
C20 C18 H18A 106.0 . . ?
C19 C18 H18A 106.0 . . ?
C14 C13 C12 118.3(8) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
N1 C8 C10 110.9(6) . . ?
N1 C8 C9 110.2(6) . . ?
C10 C8 C9 112.8(7) . . ?
N1 C8 H8A 107.6 . . ?
C10 C8 H8A 107.6 . . ?
C9 C8 H8A 107.6 . . ?
O4 C10 C8 109.7(7) . . ?
O4 C10 H10A 109.7 . . ?
C8 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C4 C3 C2 118.6(8) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C10 O4 H4A 109.5 . . ?
O8 C20 C18 111.1(7) . . ?
O8 C20 H20A 109.4 . . ?
C18 C20 H20A 109.4 . . ?
O8 C20 H20B 109.4 . . ?
C18 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O3 C9 O2 124.6(8) . . ?
O3 C9 C8 120.2(7) . . ?
O2 C9 C8 115.1(7) . . ?
C20 O8 Cu2 118.5(5) . 2_546 ?
C20 O8 H8B 109.5 . . ?
Cu2 O8 H8B 112.7 2_546 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.104
