# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_9185
_audit_block_doi                 10.5517/ccdc.csd.cc2lxpv2
_database_code_depnum_ccdc_archive 'CCDC 2410865'
loop_
_audit_author_name
_audit_author_address
'Binshan Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H24 Cu N6 O3, 2(Cl O4)'
_chemical_formula_sum            'C21 H24 Cl2 Cu N6 O11'
_chemical_formula_weight         670.90
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.0312(6)
_cell_length_b                   9.3081(4)
_cell_length_c                   19.6029(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.075(4)
_cell_angle_gamma                90.00
_cell_volume                     2691.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1735
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      25.2410
_cell_measurement_theta_min      3.5160
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12668
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.8266
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   19.0000  120.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.7727   96.0000   98.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0323241000
_diffrn_orient_matrix_UB_12      -0.0489397000
_diffrn_orient_matrix_UB_13      -0.0084846000
_diffrn_orient_matrix_UB_21      0.0314268000
_diffrn_orient_matrix_UB_22      0.0216931000
_diffrn_orient_matrix_UB_23      0.0299637000
_diffrn_orient_matrix_UB_31      -0.0166145000
_diffrn_orient_matrix_UB_32      -0.0541898000
_diffrn_orient_matrix_UB_33      0.0196809000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3470
_reflns_number_total             5219
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0862P)²+5.2006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2031
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.18848(4) 0.76109(7) 0.21920(3) 0.0217(2) Uani 1 1 d . . .
Cl2 Cl 0.00398(9) 0.23114(15) 0.03330(7) 0.0244(3) Uani 1 1 d . . .
O1 O 0.2468(2) 0.7251(4) 0.13827(18) 0.0230(9) Uani 1 1 d . . .
O2 O 0.2642(2) 0.6169(4) 0.28035(18) 0.0269(9) Uani 1 1 d . . .
N3 N 0.1336(3) 0.7818(5) 0.3056(2) 0.0254(11) Uani 1 1 d . . .
H3A H 0.1468 0.8709 0.3253 0.030 Uiso 1 1 calc R . .
H3B H 0.0716 0.7719 0.2944 0.030 Uiso 1 1 calc R . .
N4 N 0.1713(3) 0.6732(5) 0.3526(2) 0.0275(11) Uani 1 1 d . . .
H4 H 0.1511 0.6571 0.3912 0.033 Uiso 1 1 calc R . .
C5 C 0.3679(4) 0.6942(8) -0.0339(3) 0.0363(16) Uani 1 1 d . . .
H5 H 0.4162 0.7568 -0.0389 0.044 Uiso 1 1 calc R . .
O6 O 0.2938(2) 0.9395(4) 0.24461(18) 0.0248(9) Uani 1 1 d . . .
N7 N 0.0980(3) 0.5849(5) 0.1550(2) 0.0232(10) Uani 1 1 d . . .
H7A H 0.0933 0.5052 0.1818 0.028 Uiso 1 1 calc R . .
H7B H 0.0408 0.6196 0.1377 0.028 Uiso 1 1 calc R . .
N8 N 0.1443(3) 0.5521(5) 0.1008(2) 0.0252(11) Uani 1 1 d . . .
H8 H 0.1266 0.4803 0.0721 0.030 Uiso 1 1 calc R . .
N10 N 0.1897(3) 1.0422(5) 0.1607(2) 0.0243(11) Uani 1 1 d . . .
H10 H 0.1767 1.1103 0.1292 0.029 Uiso 1 1 calc R . .
C11 C 0.2148(3) 0.6321(6) 0.0941(3) 0.0198(12) Uani 1 1 d . . .
C12 C 0.2389(3) 0.5958(6) 0.3361(3) 0.0218(12) Uani 1 1 d . . .
N13 N 0.1242(3) 0.9376(5) 0.1683(2) 0.0238(10) Uani 1 1 d . . .
H13A H 0.0925 0.9108 0.1253 0.029 Uiso 1 1 calc R . .
H13B H 0.0838 0.9751 0.1933 0.029 Uiso 1 1 calc R . .
C14 C 0.2572(3) 0.6130(6) 0.0321(2) 0.0204(11) Uani 1 1 d . . .
C15 C 0.3360(4) 1.1538(6) 0.1919(2) 0.0229(12) Uani 1 1 d . . .
C16 C 0.2294(4) 0.5069(7) -0.0180(3) 0.0290(13) Uani 1 1 d . . .
H16 H 0.1818 0.4431 -0.0130 0.035 Uiso 1 1 calc R . .
C17 C 0.2725(4) 1.0368(6) 0.2022(3) 0.0237(12) Uani 1 1 d . . .
O18 O -0.0317(4) 0.2081(6) -0.0381(2) 0.0595(15) Uani 1 1 d . . .
C20 C 0.3748(4) 1.3995(7) 0.1763(3) 0.0285(13) Uani 1 1 d . . .
H20 H 0.3568 1.4971 0.1696 0.034 Uiso 1 1 calc R . .
C21 C 0.2864(4) 0.4906(7) 0.3883(3) 0.0258(13) Uani 1 1 d . . .
C22 C 0.3259(4) 0.7065(7) 0.0235(3) 0.0285(13) Uani 1 1 d . . .
H22 H 0.3446 0.7796 0.0570 0.034 Uiso 1 1 calc R . .
O23 O 0.1003(3) 0.2266(6) 0.0469(2) 0.0557(15) Uani 1 1 d . . .
C24 C 0.3646(4) 0.4302(7) 0.3760(3) 0.0333(15) Uani 1 1 d . . .
H24 H 0.3854 0.4531 0.3345 0.040 Uiso 1 1 calc R . .
O25 O -0.0284(3) 0.1193(5) 0.0726(2) 0.0493(13) Uani 1 1 d . . .
C26 C 0.2544(4) 0.4565(7) 0.4480(3) 0.0335(14) Uani 1 1 d . . .
H26 H 0.1990 0.4962 0.4558 0.040 Uiso 1 1 calc R . .
C27 C 0.3384(4) 0.5899(7) -0.0833(3) 0.0341(15) Uani 1 1 d . . .
H27 H 0.3649 0.5839 -0.1235 0.041 Uiso 1 1 calc R . .
C29 C 0.3109(4) 1.2957(7) 0.1827(3) 0.0287(13) Uani 1 1 d . . .
H29 H 0.2495 1.3226 0.1806 0.034 Uiso 1 1 calc R . .
C30 C 0.2712(4) 0.4945(8) -0.0751(3) 0.0375(16) Uani 1 1 d . . .
H30 H 0.2534 0.4206 -0.1084 0.045 Uiso 1 1 calc R . .
C31 C 0.4636(4) 1.3627(7) 0.1797(3) 0.0341(14) Uani 1 1 d . . .
H31 H 0.5073 1.4346 0.1761 0.041 Uiso 1 1 calc R . .
C32 C 0.4138(4) 0.3357(8) 0.4234(4) 0.0447(18) Uani 1 1 d . . .
H32 H 0.4678 0.2929 0.4145 0.054 Uiso 1 1 calc R . .
C34 C 0.4271(4) 1.1150(7) 0.1947(3) 0.0359(15) Uani 1 1 d . . .
H34 H 0.4454 1.0174 0.2008 0.043 Uiso 1 1 calc R . .
O35 O -0.0272(3) 0.3684(6) 0.0544(3) 0.0579(14) Uani 1 1 d . . .
C39 C 0.3829(4) 0.3045(8) 0.4843(3) 0.0448(18) Uani 1 1 d . . .
H39 H 0.4166 0.2417 0.5177 0.054 Uiso 1 1 calc R . .
C40 C 0.4895(4) 1.2203(8) 0.1883(4) 0.0424(17) Uani 1 1 d . . .
H40 H 0.5510 1.1947 0.1899 0.051 Uiso 1 1 calc R . .
C41 C 0.3038(4) 0.3643(8) 0.4961(3) 0.0420(17) Uani 1 1 d . . .
H41 H 0.2829 0.3421 0.5376 0.050 Uiso 1 1 calc R . .
Cl3 Cl 0.09792(9) 0.23957(15) 0.28728(7) 0.0250(3) Uani 1 1 d . . .
O9 O 0.1937(3) 0.2481(5) 0.2982(2) 0.0345(11) Uani 1 1 d . . .
O19 O 0.0689(3) 0.0941(5) 0.2880(3) 0.0536(14) Uani 1 1 d . . .
O28 O 0.0583(3) 0.3244(7) 0.3320(3) 0.0662(16) Uani 1 1 d . . .
O36 O 0.0641(3) 0.2851(6) 0.2146(3) 0.0559(15) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.983(4) . ?
Cu1 O2 2.003(4) . ?
Cu1 N3 2.031(4) . ?
Cu1 O6 2.282(4) . ?
Cu1 N7 2.338(4) . ?
Cu1 N13 2.063(5) . ?
Cl2 O18 1.415(5) . ?
Cl2 O23 1.421(5) . ?
Cl2 O25 1.435(5) . ?
Cl2 O35 1.449(5) . ?
O1 C11 1.253(6) . ?
O2 C12 1.240(6) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N3 N4 1.411(6) . ?
N4 H4 0.8800 . ?
N4 C12 1.335(7) . ?
C5 H5 0.9500 . ?
C5 C22 1.398(8) . ?
C5 C27 1.383(9) . ?
O6 C17 1.230(6) . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9200 . ?
N7 N8 1.411(6) . ?
N8 H8 0.8800 . ?
N8 C11 1.323(6) . ?
N10 H10 0.8800 . ?
N10 N13 1.412(6) . ?
N10 C17 1.351(7) . ?
C11 C14 1.487(7) . ?
C12 C21 1.494(7) . ?
N13 H13A 0.9200 . ?
N13 H13B 0.9200 . ?
C14 C16 1.398(8) . ?
C14 C22 1.385(8) . ?
C15 C17 1.487(8) . ?
C15 C29 1.376(8) . ?
C15 C34 1.408(8) . ?
C16 H16 0.9500 . ?
C16 C30 1.390(8) . ?
C20 H20 0.9500 . ?
C20 C29 1.384(8) . ?
C20 C31 1.367(8) . ?
C21 C24 1.366(8) . ?
C21 C26 1.385(8) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C32 1.386(9) . ?
C26 H26 0.9500 . ?
C26 C41 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C30 1.378(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C40 1.382(9) . ?
C32 H32 0.9500 . ?
C32 C39 1.392(9) . ?
C34 H34 0.9500 . ?
C34 C40 1.378(9) . ?
C39 H39 0.9500 . ?
C39 C41 1.371(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
Cl3 O9 1.416(4) . ?
Cl3 O19 1.424(5) . ?
Cl3 O28 1.395(5) . ?
Cl3 O36 1.480(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 94.45(15) . . ?
O1 Cu1 N3 175.04(17) . . ?
O1 Cu1 O6 84.42(14) . . ?
O1 Cu1 N7 75.63(14) . . ?
O1 Cu1 N13 89.17(17) . . ?
O2 Cu1 N3 80.77(16) . . ?
O2 Cu1 O6 93.81(15) . . ?
O2 Cu1 N7 93.27(16) . . ?
O2 Cu1 N13 169.32(17) . . ?
N3 Cu1 O6 97.15(17) . . ?
N3 Cu1 N7 103.20(17) . . ?
N3 Cu1 N13 95.77(18) . . ?
O6 Cu1 N7 159.28(14) . . ?
N13 Cu1 O6 76.52(15) . . ?
N13 Cu1 N7 97.36(17) . . ?
O18 Cl2 O23 111.1(3) . . ?
O18 Cl2 O25 108.6(3) . . ?
O18 Cl2 O35 109.5(3) . . ?
O23 Cl2 O25 108.4(3) . . ?
O23 Cl2 O35 110.3(3) . . ?
O25 Cl2 O35 108.9(3) . . ?
C11 O1 Cu1 120.0(3) . . ?
C12 O2 Cu1 113.4(3) . . ?
Cu1 N3 H3A 110.2 . . ?
Cu1 N3 H3B 110.2 . . ?
H3A N3 H3B 108.5 . . ?
N4 N3 Cu1 107.5(3) . . ?
N4 N3 H3A 110.2 . . ?
N4 N3 H3B 110.2 . . ?
N3 N4 H4 121.4 . . ?
C12 N4 N3 117.2(4) . . ?
C12 N4 H4 121.4 . . ?
C22 C5 H5 120.4 . . ?
C27 C5 H5 120.4 . . ?
C27 C5 C22 119.2(6) . . ?
C17 O6 Cu1 108.0(3) . . ?
Cu1 N7 H7A 111.0 . . ?
Cu1 N7 H7B 111.0 . . ?
H7A N7 H7B 109.0 . . ?
N8 N7 Cu1 103.7(3) . . ?
N8 N7 H7A 111.0 . . ?
N8 N7 H7B 111.0 . . ?
N7 N8 H8 120.9 . . ?
C11 N8 N7 118.2(4) . . ?
C11 N8 H8 120.9 . . ?
N13 N10 H10 120.3 . . ?
C17 N10 H10 120.3 . . ?
C17 N10 N13 119.4(4) . . ?
O1 C11 N8 121.9(5) . . ?
O1 C11 C14 118.7(4) . . ?
N8 C11 C14 119.4(5) . . ?
O2 C12 N4 120.3(5) . . ?
O2 C12 C21 121.3(5) . . ?
N4 C12 C21 118.3(5) . . ?
Cu1 N13 H13A 109.8 . . ?
Cu1 N13 H13B 109.8 . . ?
N10 N13 Cu1 109.2(3) . . ?
N10 N13 H13A 109.8 . . ?
N10 N13 H13B 109.8 . . ?
H13A N13 H13B 108.3 . . ?
C16 C14 C11 122.8(5) . . ?
C22 C14 C11 118.0(5) . . ?
C22 C14 C16 119.2(5) . . ?
C29 C15 C17 123.7(5) . . ?
C29 C15 C34 119.4(5) . . ?
C34 C15 C17 116.8(5) . . ?
C14 C16 H16 119.8 . . ?
C30 C16 C14 120.3(5) . . ?
C30 C16 H16 119.8 . . ?
O6 C17 N10 121.6(5) . . ?
O6 C17 C15 122.8(5) . . ?
N10 C17 C15 115.6(5) . . ?
C29 C20 H20 119.7 . . ?
C31 C20 H20 119.7 . . ?
C31 C20 C29 120.6(6) . . ?
C24 C21 C12 117.6(5) . . ?
C24 C21 C26 120.3(6) . . ?
C26 C21 C12 122.1(5) . . ?
C5 C22 H22 119.7 . . ?
C14 C22 C5 120.6(6) . . ?
C14 C22 H22 119.7 . . ?
C21 C24 H24 119.7 . . ?
C21 C24 C32 120.6(6) . . ?
C32 C24 H24 119.7 . . ?
C21 C26 H26 120.3 . . ?
C41 C26 C21 119.4(6) . . ?
C41 C26 H26 120.3 . . ?
C5 C27 H27 119.5 . . ?
C30 C27 C5 121.0(5) . . ?
C30 C27 H27 119.5 . . ?
C15 C29 C20 120.3(5) . . ?
C15 C29 H29 119.8 . . ?
C20 C29 H29 119.8 . . ?
C16 C30 H30 120.2 . . ?
C27 C30 C16 119.7(6) . . ?
C27 C30 H30 120.2 . . ?
C20 C31 H31 120.2 . . ?
C20 C31 C40 119.7(6) . . ?
C40 C31 H31 120.2 . . ?
C24 C32 H32 120.5 . . ?
C24 C32 C39 119.0(6) . . ?
C39 C32 H32 120.5 . . ?
C15 C34 H34 120.4 . . ?
C40 C34 C15 119.2(6) . . ?
C40 C34 H34 120.4 . . ?
C32 C39 H39 119.9 . . ?
C41 C39 C32 120.2(6) . . ?
C41 C39 H39 119.9 . . ?
C31 C40 H40 119.6 . . ?
C34 C40 C31 120.8(6) . . ?
C34 C40 H40 119.6 . . ?
C26 C41 H41 119.8 . . ?
C39 C41 C26 120.5(6) . . ?
C39 C41 H41 119.8 . . ?
O9 Cl3 O19 110.9(3) . . ?
O9 Cl3 O36 106.3(3) . . ?
O19 Cl3 O36 103.4(3) . . ?
O28 Cl3 O9 114.7(3) . . ?
O28 Cl3 O19 111.3(3) . . ?
O28 Cl3 O36 109.5(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
Cu1 O1 C11 N8 -2.4(7) . . . . ?
Cu1 O1 C11 C14 176.8(3) . . . . ?
Cu1 O2 C12 N4 -4.5(6) . . . . ?
Cu1 O2 C12 C21 179.3(4) . . . . ?
Cu1 N3 N4 C12 7.8(6) . . . . ?
Cu1 O6 C17 N10 13.7(6) . . . . ?
Cu1 O6 C17 C15 -164.9(4) . . . . ?
Cu1 N7 N8 C11 -7.4(5) . . . . ?
O1 Cu1 O2 C12 -171.8(4) . . . . ?
O1 Cu1 N3 N4 8(2) . . . . ?
O1 Cu1 O6 C17 72.2(4) . . . . ?
O1 Cu1 N7 N8 4.6(3) . . . . ?
O1 Cu1 N13 N10 -65.8(3) . . . . ?
O1 C11 C14 C16 176.5(5) . . . . ?
O1 C11 C14 C22 -4.8(7) . . . . ?
O2 Cu1 O1 C11 90.7(4) . . . . ?
O2 Cu1 N3 N4 -7.4(3) . . . . ?
O2 Cu1 O6 C17 166.3(3) . . . . ?
O2 Cu1 N7 N8 -89.2(3) . . . . ?
O2 Cu1 N13 N10 44.2(10) . . . . ?
O2 C12 C21 C24 7.1(8) . . . . ?
O2 C12 C21 C26 -174.2(5) . . . . ?
N3 Cu1 O1 C11 75(2) . . . . ?
N3 Cu1 O2 C12 6.8(4) . . . . ?
N3 Cu1 O6 C17 -112.5(4) . . . . ?
N3 Cu1 N7 N8 -170.5(3) . . . . ?
N3 Cu1 N13 N10 114.7(3) . . . . ?
N3 N4 C12 O2 -2.6(8) . . . . ?
N3 N4 C12 C21 173.8(5) . . . . ?
N4 C12 C21 C24 -169.2(5) . . . . ?
N4 C12 C21 C26 9.5(8) . . . . ?
C5 C27 C30 C16 2.9(9) . . . . ?
O6 Cu1 O1 C11 -175.9(4) . . . . ?
O6 Cu1 O2 C12 103.5(4) . . . . ?
O6 Cu1 N3 N4 -100.2(3) . . . . ?
O6 Cu1 N7 N8 20.6(6) . . . . ?
O6 Cu1 N13 N10 18.7(3) . . . . ?
N7 Cu1 O1 C11 -1.6(4) . . . . ?
N7 Cu1 O2 C12 -96.0(4) . . . . ?
N7 Cu1 N3 N4 83.8(3) . . . . ?
N7 Cu1 O6 C17 56.6(6) . . . . ?
N7 Cu1 N13 N10 -141.2(3) . . . . ?
N7 N8 C11 O1 7.5(7) . . . . ?
N7 N8 C11 C14 -171.8(4) . . . . ?
N8 C11 C14 C16 -4.2(8) . . . . ?
N8 C11 C14 C22 174.6(5) . . . . ?
C11 C14 C16 C30 179.7(5) . . . . ?
C11 C14 C22 C5 -179.7(5) . . . . ?
C12 C21 C24 C32 177.7(6) . . . . ?
C12 C21 C26 C41 -176.6(6) . . . . ?
N13 Cu1 O1 C11 -99.4(4) . . . . ?
N13 Cu1 O2 C12 78.7(9) . . . . ?
N13 Cu1 N3 N4 -177.3(3) . . . . ?
N13 Cu1 O6 C17 -18.3(3) . . . . ?
N13 Cu1 N7 N8 91.8(3) . . . . ?
N13 N10 C17 O6 3.0(8) . . . . ?
N13 N10 C17 C15 -178.2(4) . . . . ?
C14 C16 C30 C27 -1.9(9) . . . . ?
C15 C34 C40 C31 0.3(10) . . . . ?
C16 C14 C22 C5 -0.8(8) . . . . ?
C17 N10 N13 Cu1 -19.8(6) . . . . ?
C17 C15 C29 C20 177.3(5) . . . . ?
C17 C15 C34 C40 -177.3(6) . . . . ?
C20 C31 C40 C34 -1.0(10) . . . . ?
C21 C24 C32 C39 -0.7(10) . . . . ?
C21 C26 C41 C39 -1.3(10) . . . . ?
C22 C5 C27 C30 -2.8(9) . . . . ?
C22 C14 C16 C30 0.9(8) . . . . ?
C24 C21 C26 C41 2.0(9) . . . . ?
C24 C32 C39 C41 1.4(11) . . . . ?
C26 C21 C24 C32 -1.0(10) . . . . ?
C27 C5 C22 C14 1.8(9) . . . . ?
C29 C15 C17 O6 -138.6(6) . . . . ?
C29 C15 C17 N10 42.7(7) . . . . ?
C29 C15 C34 C40 0.3(8) . . . . ?
C29 C20 C31 C40 1.1(9) . . . . ?
C31 C20 C29 C15 -0.5(8) . . . . ?
C32 C39 C41 C26 -0.4(11) . . . . ?
C34 C15 C17 O6 38.9(7) . . . . ?
C34 C15 C17 N10 -139.8(5) . . . . ?
C34 C15 C29 C20 -0.2(8) . . . . ?

####################################################################### 
# 
# 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_exp_9476
_audit_block_doi                 10.5517/ccdc.csd.cc2lxt5j
_database_code_depnum_ccdc_archive 'CCDC 2410968'
loop_
_audit_author_name
_audit_author_address
'Binshan Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C7 H8 Cu0.5 N2 O), 2(Cl O4)'
_chemical_formula_sum            'C14 H16 Cl2 Cu N4 O10'
_chemical_formula_weight         534.75
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.9076(8)
_cell_length_b                   7.1785(5)
_cell_length_c                   14.717(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.113(12)
_cell_angle_gamma                90.00
_cell_volume                     994.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1553
_cell_measurement_temperature    119.75(10)
_cell_measurement_theta_max      28.2580
_cell_measurement_theta_min      4.0850
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4325
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.75(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.8268
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   37.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -77.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000  120.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0624969000
_diffrn_orient_matrix_UB_12      -0.0112881000
_diffrn_orient_matrix_UB_13      0.0394201000
_diffrn_orient_matrix_UB_21      0.0391059000
_diffrn_orient_matrix_UB_22      -0.0198982000
_diffrn_orient_matrix_UB_23      -0.0318982000
_diffrn_orient_matrix_UB_31      0.0154103000
_diffrn_orient_matrix_UB_32      0.0960979000
_diffrn_orient_matrix_UB_33      -0.0020306000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1593
_reflns_number_total             1915
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0236P)²+0.5654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0840
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 1.0000 1.0000 0.0000 0.01549(16) Uani 1 2 d S . .
Cl1 Cl 1.11715(7) 0.62260(10) -0.09888(5) 0.01692(19) Uani 1 1 d . . .
O4 O 1.0650(2) 0.4698(3) -0.16524(15) 0.0230(5) Uani 1 1 d . . .
O3 O 1.1574(2) 0.7738(3) -0.15056(15) 0.0228(5) Uani 1 1 d . . .
N2 N 1.1743(2) 0.8645(3) 0.17169(18) 0.0186(6) Uani 1 1 d . . .
H2 H 1.2086 0.8098 0.2277 0.022 Uiso 1 1 calc R . .
O1 O 1.2076(2) 0.9979(3) 0.04210(14) 0.0164(5) Uani 1 1 d . . .
N1 N 1.0263(2) 0.8948(3) 0.12997(16) 0.0152(5) Uani 1 1 d . . .
H1A H 0.9937 0.9769 0.1663 0.018 Uiso 1 1 calc R . .
H1B H 0.9774 0.7845 0.1256 0.018 Uiso 1 1 calc R . .
C2 C 1.4139(3) 0.8936(4) 0.1641(2) 0.0177(7) Uani 1 1 d . . .
C6 C 1.6375(3) 0.8371(5) 0.1365(2) 0.0292(8) Uani 1 1 d . . .
H6 H 1.6907 0.8141 0.0940 0.035 Uiso 1 1 calc R . .
C4 C 1.6282(3) 0.8761(4) 0.2973(2) 0.0275(8) Uani 1 1 d . . .
H4 H 1.6759 0.8813 0.3641 0.033 Uiso 1 1 calc R . .
O2 O 1.2360(2) 0.5639(3) -0.02169(16) 0.0319(6) Uani 1 1 d . . .
C3 C 1.4817(3) 0.8997(4) 0.2631(2) 0.0229(7) Uani 1 1 d . . .
H3 H 1.4285 0.9197 0.3060 0.027 Uiso 1 1 calc R . .
C5 C 1.7046(3) 0.8453(5) 0.2351(3) 0.0305(8) Uani 1 1 d . . .
H5 H 1.8046 0.8294 0.2595 0.037 Uiso 1 1 calc R . .
C1 C 1.2590(3) 0.9221(4) 0.1229(2) 0.0170(7) Uani 1 1 d . . .
C7 C 1.4913(3) 0.8631(4) 0.1016(2) 0.0230(7) Uani 1 1 d . . .
H7 H 1.4442 0.8600 0.0347 0.028 Uiso 1 1 calc R . .
O5 O 1.0039(2) 0.6860(3) -0.06361(15) 0.0239(5) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9549(19) . ?
Cu1 O1 1.9549(19) 3_775 ?
Cu1 N1 1.997(2) 3_775 ?
Cu1 N1 1.997(2) . ?
Cl1 O4 1.453(2) . ?
Cl1 O3 1.451(2) . ?
Cl1 O2 1.423(2) . ?
Cl1 O5 1.448(2) . ?
N2 H2 0.8800 . ?
N2 N1 1.419(3) . ?
N2 C1 1.328(4) . ?
O1 C1 1.262(3) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C2 C3 1.402(4) . ?
C2 C1 1.479(4) . ?
C2 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(5) . ?
C6 C7 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(4) . ?
C4 C5 1.375(5) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 3_775 . ?
O1 Cu1 N1 83.23(9) 3_775 3_775 ?
O1 Cu1 N1 96.77(9) . 3_775 ?
O1 Cu1 N1 83.23(9) . . ?
O1 Cu1 N1 96.77(9) 3_775 . ?
N1 Cu1 N1 180.00(13) . 3_775 ?
O3 Cl1 O4 108.11(12) . . ?
O2 Cl1 O4 110.28(13) . . ?
O2 Cl1 O3 110.22(14) . . ?
O2 Cl1 O5 110.38(14) . . ?
O5 Cl1 O4 108.96(13) . . ?
O5 Cl1 O3 108.84(13) . . ?
N1 N2 H2 121.3 . . ?
C1 N2 H2 121.3 . . ?
C1 N2 N1 117.4(2) . . ?
C1 O1 Cu1 112.23(19) . . ?
Cu1 N1 H1A 110.5 . . ?
Cu1 N1 H1B 110.5 . . ?
N2 N1 Cu1 106.38(16) . . ?
N2 N1 H1A 110.5 . . ?
N2 N1 H1B 110.5 . . ?
H1A N1 H1B 108.6 . . ?
C3 C2 C1 121.5(3) . . ?
C7 C2 C3 120.7(3) . . ?
C7 C2 C1 117.9(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
N2 C1 C2 119.0(3) . . ?
O1 C1 N2 120.4(3) . . ?
O1 C1 C2 120.6(3) . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?

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
Cu1 O1 C1 N2 -3.8(3) . . . . ?
Cu1 O1 C1 C2 175.3(2) . . . . ?
O1 Cu1 O1 C1 -129(77) 3_775 . . . ?
O1 Cu1 N1 N2 -5.28(16) . . . . ?
O1 Cu1 N1 N2 174.72(16) 3_775 . . . ?
N1 Cu1 O1 C1 -174.80(19) 3_775 . . . ?
N1 Cu1 O1 C1 5.20(19) . . . . ?
N1 Cu1 N1 N2 26(100) 3_775 . . . ?
N1 N2 C1 O1 -1.1(4) . . . . ?
N1 N2 C1 C2 179.8(2) . . . . ?
C3 C2 C1 N2 -33.0(4) . . . . ?
C3 C2 C1 O1 147.9(3) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C1 N2 N1 Cu1 5.1(3) . . . . ?
C1 C2 C3 C4 -178.5(3) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C7 C2 C3 C4 0.5(5) . . . . ?
C7 C2 C1 N2 148.0(3) . . . . ?
C7 C2 C1 O1 -31.1(4) . . . . ?
C7 C6 C5 C4 0.8(5) . . . . ?

