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

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

data_20181214_hfp_lb_18127lb21cuaaa
_database_code_depnum_ccdc_archive 'CCDC 1968190'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H26 Cu2 N12 O14, C2 H3 N'
_chemical_formula_sum            'C32 H29 Cu2 N13 O14'
_chemical_formula_weight         946.76
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6199(3)
_cell_length_b                   12.0853(3)
_cell_length_c                   23.0230(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.247(2)
_cell_angle_gamma                90.00
_cell_volume                     3750.40(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7860
_cell_measurement_theta_min      3.6720
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27321
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.28
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.8943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   1.00   0.75   25.00    --  -19.88 -57.00-120.00  120
  2  ω    -93.00  24.00   0.75   25.00    --  -19.88 -19.00 120.00  156
  3  ω    -90.00   9.00   0.75   25.00    --  -19.88 -77.00 120.00  132
  4  ω    -40.00  42.50   0.75   25.00    --  -19.88  57.00-120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237053000
_diffrn_orient_matrix_UB_12      -0.0130819000
_diffrn_orient_matrix_UB_13      -0.0246316000
_diffrn_orient_matrix_UB_21      0.0440052000
_diffrn_orient_matrix_UB_22      -0.0137466000
_diffrn_orient_matrix_UB_23      0.0190058000
_diffrn_orient_matrix_UB_31      -0.0164981000
_diffrn_orient_matrix_UB_32      -0.0555149000
_diffrn_orient_matrix_UB_33      0.0011102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5851
_reflns_number_total             7617
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.070
_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)+(0.0476P)²+2.9438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1094
_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 0.00485(3) 0.53004(3) 0.141417(16) 0.03317(12) Uani 1 1 d . . .
Cu2 Cu -0.25230(3) 0.66763(3) 0.146625(16) 0.03286(12) Uani 1 1 d . . .
C20 C -0.2425(2) 0.8589(3) 0.07495(13) 0.0325(7) Uani 1 1 d . . .
N8 N -0.13474(17) 0.7106(2) 0.11077(11) 0.0311(6) Uani 1 1 d . . .
N6 N -0.30749(18) 0.8058(2) 0.10472(11) 0.0325(6) Uani 1 1 d . . .
N9 N -0.04048(17) 0.6745(2) 0.10725(11) 0.0310(6) Uani 1 1 d . . .
N3 N -0.10320(18) 0.5067(2) 0.18913(11) 0.0341(6) Uani 1 1 d . . .
N7 N -0.06743(18) 0.8295(2) 0.05489(11) 0.0351(6) Uani 1 1 d . . .
H7 H -0.0590 0.8856 0.0332 0.042 Uiso 1 1 calc R . .
N1 N 0.04976(19) 0.3826(2) 0.17939(12) 0.0376(6) Uani 1 1 d . . .
C23 C 0.0996(2) 0.7490(2) 0.05883(13) 0.0312(7) Uani 1 1 d . . .
N10 N 0.0653(2) 0.6217(2) -0.02581(12) 0.0394(6) Uani 1 1 d . . .
O6 O 0.39778(16) 0.7611(2) 0.03627(11) 0.0469(6) Uani 1 1 d . . .
C26 C 0.2993(2) 0.7538(3) 0.04043(14) 0.0358(7) Uani 1 1 d . . .
C22 C -0.0043(2) 0.7489(3) 0.07252(13) 0.0306(7) Uani 1 1 d . . .
C21 C -0.1474(2) 0.8023(3) 0.07914(13) 0.0317(7) Uani 1 1 d . . .
N4 N -0.18736(18) 0.5581(2) 0.20190(11) 0.0359(6) Uani 1 1 d . . .
O5 O 0.33840(17) 0.8784(2) 0.11794(11) 0.0507(6) Uani 1 1 d . . .
C30 C 0.1686(2) 0.8135(3) 0.09427(14) 0.0359(7) Uani 1 1 d . . .
H30 H 0.1480 0.8547 0.1245 0.043 Uiso 1 1 calc R . .
C16 C -0.3980(2) 0.8500(3) 0.10432(14) 0.0400(8) Uani 1 1 d . . .
H16 H -0.4432 0.8138 0.1243 0.048 Uiso 1 1 calc R . .
C25 C 0.2319(2) 0.6913(3) 0.00452(14) 0.0355(7) Uani 1 1 d . . .
H25 H 0.2520 0.6501 -0.0258 0.043 Uiso 1 1 calc R . .
O7 O -0.02346(18) 0.6266(2) -0.02410(12) 0.0603(7) Uani 1 1 d . . .
C28 C 0.2673(2) 0.8181(3) 0.08574(14) 0.0363(7) Uani 1 1 d . . .
C24 C 0.1330(2) 0.6897(3) 0.01373(13) 0.0325(7) Uani 1 1 d . . .
C1 C 0.1291(3) 0.3223(3) 0.17145(17) 0.0472(9) Uani 1 1 d . . .
H1 H 0.1669 0.3446 0.1430 0.057 Uiso 1 1 calc R . .
C19 C -0.2666(3) 0.9554(3) 0.04473(16) 0.0455(9) Uani 1 1 d . . .
H19 H -0.2210 0.9902 0.0244 0.055 Uiso 1 1 calc R . .
O13 O -0.3524(3) 0.5328(3) 0.08567(14) 0.0794(10) Uani 1 1 d . . .
C2 C 0.1570(3) 0.2291(3) 0.20344(17) 0.0505(9) Uani 1 1 d . . .
H2 H 0.2128 0.1893 0.1968 0.061 Uiso 1 1 calc R . .
C18 C -0.3604(3) 0.9998(3) 0.04519(18) 0.0519(9) Uani 1 1 d . . .
H18 H -0.3786 1.0652 0.0251 0.062 Uiso 1 1 calc R . .
C17 C -0.4262(3) 0.9467(3) 0.07543(16) 0.0489(9) Uani 1 1 d . . .
H17 H -0.4891 0.9758 0.0764 0.059 Uiso 1 1 calc R . .
C27 C 0.4355(3) 0.6901(4) -0.0052(2) 0.0642(12) Uani 1 1 d . . .
H27A H 0.4055 0.7093 -0.0442 0.096 Uiso 1 1 calc R . .
H27B H 0.4200 0.6146 0.0028 0.096 Uiso 1 1 calc R . .
H27C H 0.5061 0.6987 -0.0019 0.096 Uiso 1 1 calc R . .
C29 C 0.3092(3) 0.9480(3) 0.16319(18) 0.0586(10) Uani 1 1 d . . .
H29A H 0.2569 0.9966 0.1465 0.088 Uiso 1 1 calc R . .
H29B H 0.3650 0.9910 0.1806 0.088 Uiso 1 1 calc R . .
H29C H 0.2861 0.9027 0.1928 0.088 Uiso 1 1 calc R . .
N5 N -0.2296(3) 0.6820(3) 0.33364(15) 0.0630(9) Uani 1 1 d . . .
C8 C -0.3022(2) 0.5200(3) 0.27680(14) 0.0379(8) Uani 1 1 d . . .
C5 C -0.0043(2) 0.3491(3) 0.22064(14) 0.0369(7) Uani 1 1 d . . .
N2 N -0.1576(2) 0.4117(2) 0.26073(12) 0.0430(7) Uani 1 1 d . . .
H2A H -0.1628 0.3623 0.2870 0.052 Uiso 1 1 calc R . .
C4 C 0.0194(3) 0.2559(3) 0.25413(16) 0.0469(9) Uani 1 1 d . . .
H4 H -0.0196 0.2343 0.2822 0.056 Uiso 1 1 calc R . .
C6 C -0.0887(2) 0.4204(3) 0.22486(13) 0.0360(7) Uani 1 1 d . . .
C7 C -0.2160(2) 0.4987(3) 0.24572(13) 0.0377(7) Uani 1 1 d . . .
C15 C -0.3814(2) 0.4446(3) 0.26605(14) 0.0414(8) Uani 1 1 d . . .
H15 H -0.3797 0.3897 0.2379 0.050 Uiso 1 1 calc R . .
C9 C -0.3076(2) 0.5998(3) 0.31890(15) 0.0432(8) Uani 1 1 d . . .
C11 C -0.4629(2) 0.5303(3) 0.34116(14) 0.0391(8) Uani 1 1 d . . .
C10 C -0.3865(3) 0.6054(3) 0.35172(15) 0.0440(8) Uani 1 1 d . . .
H10 H -0.3873 0.6594 0.3804 0.053 Uiso 1 1 calc R . .
C14 C -0.4619(2) 0.4504(3) 0.29657(14) 0.0403(8) Uani 1 1 d . . .
C3 C 0.1016(3) 0.1952(3) 0.24554(17) 0.0518(9) Uani 1 1 d . . .
H3 H 0.1193 0.1323 0.2679 0.062 Uiso 1 1 calc R . .
O9 O 0.13334(16) 0.53626(19) 0.11221(10) 0.0431(6) Uani 1 1 d . . .
O2 O -0.54145(18) 0.3828(2) 0.28807(11) 0.0539(7) Uani 1 1 d . . .
O1 O -0.54395(18) 0.5283(2) 0.36942(11) 0.0487(6) Uani 1 1 d . . .
N12 N 0.1979(2) 0.5657(3) 0.15580(14) 0.0469(7) Uani 1 1 d . . .
O10 O 0.1707(2) 0.5963(3) 0.20066(13) 0.0687(8) Uani 1 1 d . . .
N11 N -0.4107(2) 0.5504(3) 0.12118(15) 0.0570(9) Uani 1 1 d . . .
O4 O -0.1518(3) 0.6708(4) 0.31501(19) 0.1221(17) Uani 1 1 d . . .
O3 O -0.2450(3) 0.7599(4) 0.36479(18) 0.1097(14) Uani 1 1 d . . .
O14 O -0.4893(3) 0.4999(4) 0.11992(18) 0.1110(14) Uani 1 1 d . . .
C12 C -0.5392(3) 0.5893(4) 0.42276(16) 0.0586(11) Uani 1 1 d . . .
H12A H -0.5350 0.6669 0.4146 0.088 Uiso 1 1 calc R . .
H12B H -0.4817 0.5669 0.4493 0.088 Uiso 1 1 calc R . .
H12C H -0.5978 0.5751 0.4403 0.088 Uiso 1 1 calc R . .
C13 C -0.5475(4) 0.3048(4) 0.2411(2) 0.0784(15) Uani 1 1 d . . .
H13A H -0.5477 0.3434 0.2046 0.118 Uiso 1 1 calc R . .
H13B H -0.6075 0.2625 0.2397 0.118 Uiso 1 1 calc R . .
H13C H -0.4914 0.2559 0.2474 0.118 Uiso 1 1 calc R . .
O11 O 0.2864(2) 0.5572(3) 0.14822(16) 0.0896(11) Uani 1 1 d . . .
N13 N -0.2885(4) 0.6151(5) -0.0372(2) 0.126(2) Uani 1 1 d . . .
H13D H -0.3300 0.6040 -0.0125 0.152 Uiso 1 1 d R . .
H13E H -0.2955 0.5623 -0.0629 0.152 Uiso 1 1 d R . .
C32 C -0.3064(5) 0.7160(6) -0.0664(3) 0.0923(17) Uani 1 1 d D . .
O12 O -0.38588(17) 0.6208(2) 0.16093(12) 0.0503(6) Uani 1 1 d . . .
C31 C -0.3235(6) 0.8012(6) -0.0913(3) 0.136(3) Uani 1 1 d D . .
H31 H -0.3369 0.8680 -0.1109 0.163 Uiso 1 1 calc R . .
O8 O 0.10045(19) 0.5619(2) -0.06062(11) 0.0595(7) 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 N9 1.977(2) . ?
Cu1 N3 1.979(2) . ?
Cu1 N1 2.040(3) . ?
Cu1 O9 1.964(2) . ?
Cu2 N8 1.973(2) . ?
Cu2 N6 2.018(3) . ?
Cu2 N4 1.957(3) . ?
Cu2 O13 2.436(3) . ?
Cu2 O12 1.978(2) . ?
C20 N6 1.356(4) . ?
C20 C21 1.456(4) . ?
C20 C19 1.373(5) . ?
N8 N9 1.369(3) . ?
N8 C21 1.324(4) . ?
N6 C16 1.342(4) . ?
N9 C22 1.343(4) . ?
N3 N4 1.372(3) . ?
N3 C6 1.325(4) . ?
N7 H7 0.8600 . ?
N7 C22 1.324(4) . ?
N7 C21 1.334(4) . ?
N1 C1 1.337(4) . ?
N1 C5 1.345(4) . ?
C23 C22 1.494(4) . ?
C23 C30 1.392(4) . ?
C23 C24 1.390(4) . ?
N10 O7 1.217(3) . ?
N10 C24 1.454(4) . ?
N10 O8 1.226(3) . ?
O6 C26 1.361(3) . ?
O6 C27 1.432(4) . ?
C26 C25 1.371(4) . ?
C26 C28 1.419(4) . ?
N4 C7 1.341(4) . ?
O5 C28 1.346(4) . ?
O5 C29 1.439(4) . ?
C30 H30 0.9300 . ?
C30 C28 1.387(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.393(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(5) . ?
O13 N11 1.237(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(5) . ?
C17 H17 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N5 C9 1.459(5) . ?
N5 O4 1.206(5) . ?
N5 O3 1.219(5) . ?
C8 C7 1.483(4) . ?
C8 C15 1.407(5) . ?
C8 C9 1.376(5) . ?
C5 C4 1.377(5) . ?
C5 C6 1.452(4) . ?
N2 H2A 0.8600 . ?
N2 C6 1.340(4) . ?
N2 C7 1.333(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(4) . ?
C9 C10 1.401(4) . ?
C11 C10 1.376(5) . ?
C11 C14 1.411(5) . ?
C11 O1 1.360(4) . ?
C10 H10 0.9300 . ?
C14 O2 1.349(4) . ?
C3 H3 0.9300 . ?
O9 N12 1.285(4) . ?
O2 C13 1.429(5) . ?
O1 C12 1.426(4) . ?
N12 O10 1.204(4) . ?
N12 O11 1.247(4) . ?
N11 O14 1.229(4) . ?
N11 O12 1.260(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N13 H13D 0.8664 . ?
N13 H13E 0.8665 . ?
N13 C32 1.397(8) . ?
C32 C31 1.186(7) . ?
C31 H31 0.9300 . ?

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
N9 Cu1 N3 97.58(10) . . ?
N9 Cu1 N1 177.94(10) . . ?
N3 Cu1 N1 80.72(10) . . ?
O9 Cu1 N9 94.18(9) . . ?
O9 Cu1 N3 164.92(10) . . ?
O9 Cu1 N1 87.31(10) . . ?
N8 Cu2 N6 81.46(10) . . ?
N8 Cu2 O13 110.83(11) . . ?
N8 Cu2 O12 165.03(11) . . ?
N6 Cu2 O13 97.96(11) . . ?
N4 Cu2 N8 97.57(10) . . ?
N4 Cu2 N6 166.56(11) . . ?
N4 Cu2 O13 94.92(12) . . ?
N4 Cu2 O12 92.23(10) . . ?
O12 Cu2 N6 91.59(10) . . ?
O12 Cu2 O13 56.78(11) . . ?
N6 C20 C21 112.5(3) . . ?
N6 C20 C19 122.1(3) . . ?
C19 C20 C21 125.3(3) . . ?
N9 N8 Cu2 139.9(2) . . ?
C21 N8 Cu2 113.63(19) . . ?
C21 N8 N9 106.5(2) . . ?
C20 N6 Cu2 114.1(2) . . ?
C16 N6 Cu2 127.7(2) . . ?
C16 N6 C20 118.3(3) . . ?
N8 N9 Cu1 119.98(18) . . ?
C22 N9 Cu1 135.1(2) . . ?
C22 N9 N8 104.4(2) . . ?
N4 N3 Cu1 139.9(2) . . ?
C6 N3 Cu1 113.6(2) . . ?
C6 N3 N4 106.1(2) . . ?
C22 N7 H7 128.6 . . ?
C22 N7 C21 102.9(2) . . ?
C21 N7 H7 128.6 . . ?
C1 N1 Cu1 128.0(2) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Cu1 113.9(2) . . ?
C30 C23 C22 117.2(3) . . ?
C24 C23 C22 125.4(3) . . ?
C24 C23 C30 117.4(3) . . ?
O7 N10 C24 119.7(3) . . ?
O7 N10 O8 122.2(3) . . ?
O8 N10 C24 118.1(3) . . ?
C26 O6 C27 117.3(3) . . ?
O6 C26 C25 125.1(3) . . ?
O6 C26 C28 115.2(3) . . ?
C25 C26 C28 119.7(3) . . ?
N9 C22 C23 124.4(3) . . ?
N7 C22 N9 113.4(3) . . ?
N7 C22 C23 121.9(3) . . ?
N8 C21 C20 118.3(3) . . ?
N8 C21 N7 112.8(3) . . ?
N7 C21 C20 128.9(3) . . ?
N3 N4 Cu2 118.70(18) . . ?
C7 N4 Cu2 134.3(2) . . ?
C7 N4 N3 105.1(3) . . ?
C28 O5 C29 117.6(3) . . ?
C23 C30 H30 119.1 . . ?
C28 C30 C23 121.7(3) . . ?
C28 C30 H30 119.1 . . ?
N6 C16 H16 118.8 . . ?
N6 C16 C17 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
O5 C28 C26 115.4(3) . . ?
O5 C28 C30 125.4(3) . . ?
C30 C28 C26 119.2(3) . . ?
C23 C24 N10 120.9(3) . . ?
C23 C24 C25 122.2(3) . . ?
C25 C24 N10 116.9(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.6(3) . . ?
C18 C19 H19 120.7 . . ?
N11 O13 Cu2 82.2(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 N5 C9 119.2(4) . . ?
O4 N5 O3 122.0(4) . . ?
O3 N5 C9 118.8(3) . . ?
C15 C8 C7 116.3(3) . . ?
C9 C8 C7 126.0(3) . . ?
C9 C8 C15 117.4(3) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 112.8(3) . . ?
C4 C5 C6 124.9(3) . . ?
C6 N2 H2A 128.6 . . ?
C7 N2 H2A 128.6 . . ?
C7 N2 C6 102.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
N3 C6 C5 118.3(3) . . ?
N3 C6 N2 112.9(3) . . ?
N2 C6 C5 128.8(3) . . ?
N4 C7 C8 127.2(3) . . ?
N2 C7 N4 113.0(3) . . ?
N2 C7 C8 119.8(3) . . ?
C8 C15 H15 119.3 . . ?
C14 C15 C8 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C8 C9 N5 122.0(3) . . ?
C8 C9 C10 122.4(3) . . ?
C10 C9 N5 115.5(3) . . ?
C10 C11 C14 119.6(3) . . ?
O1 C11 C10 124.9(3) . . ?
O1 C11 C14 115.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C15 C14 C11 119.6(3) . . ?
O2 C14 C15 125.0(3) . . ?
O2 C14 C11 115.4(3) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N12 O9 Cu1 106.63(19) . . ?
C14 O2 C13 117.9(3) . . ?
C11 O1 C12 117.6(3) . . ?
O10 N12 O9 119.7(3) . . ?
O10 N12 O11 124.5(3) . . ?
O11 N12 O9 115.7(3) . . ?
O13 N11 O12 117.7(3) . . ?
O14 N11 O13 122.6(4) . . ?
O14 N11 O12 119.6(4) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D N13 H13E 108.5 . . ?
C32 N13 H13D 111.4 . . ?
C32 N13 H13E 108.6 . . ?
C31 C32 N13 178.8(8) . . ?
N11 O12 Cu2 103.3(2) . . ?
C32 C31 H31 180.0 . . ?

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 N9 C22 N7 172.3(2) . . . . ?
Cu1 N9 C22 C23 -13.1(5) . . . . ?
Cu1 N3 N4 Cu2 22.4(4) . . . . ?
Cu1 N3 N4 C7 -171.0(3) . . . . ?
Cu1 N3 C6 C5 -6.2(4) . . . . ?
Cu1 N3 C6 N2 174.1(2) . . . . ?
Cu1 N1 C1 C2 173.9(3) . . . . ?
Cu1 N1 C5 C4 -175.0(3) . . . . ?
Cu1 N1 C5 C6 5.6(3) . . . . ?
Cu1 O9 N12 O10 -9.2(4) . . . . ?
Cu1 O9 N12 O11 169.0(3) . . . . ?
Cu2 N8 N9 Cu1 5.7(4) . . . . ?
Cu2 N8 N9 C22 178.6(2) . . . . ?
Cu2 N8 C21 C20 0.4(3) . . . . ?
Cu2 N8 C21 N7 -179.5(2) . . . . ?
Cu2 N6 C16 C17 178.0(3) . . . . ?
Cu2 N4 C7 C8 -17.9(5) . . . . ?
Cu2 N4 C7 N2 161.8(2) . . . . ?
Cu2 O13 N11 O14 -176.2(4) . . . . ?
Cu2 O13 N11 O12 1.7(3) . . . . ?
C20 N6 C16 C17 -0.5(5) . . . . ?
C20 C19 C18 C17 -0.1(6) . . . . ?
N8 Cu2 N6 C20 -0.8(2) . . . . ?
N8 Cu2 N6 C16 -179.4(3) . . . . ?
N8 Cu2 N4 N3 -25.2(2) . . . . ?
N8 Cu2 N4 C7 173.1(3) . . . . ?
N8 Cu2 O13 N11 -171.7(2) . . . . ?
N8 Cu2 O12 N11 37.7(5) . . . . ?
N8 N9 C22 N7 1.1(3) . . . . ?
N8 N9 C22 C23 175.7(3) . . . . ?
N6 Cu2 N8 N9 -178.9(3) . . . . ?
N6 Cu2 N8 C21 0.2(2) . . . . ?
N6 Cu2 N4 N3 -110.1(4) . . . . ?
N6 Cu2 N4 C7 88.2(5) . . . . ?
N6 Cu2 O13 N11 -87.8(2) . . . . ?
N6 Cu2 O12 N11 99.6(2) . . . . ?
N6 C20 C21 N8 -1.0(4) . . . . ?
N6 C20 C21 N7 178.9(3) . . . . ?
N6 C20 C19 C18 0.4(5) . . . . ?
N6 C16 C17 C18 0.8(6) . . . . ?
N9 Cu1 N3 N4 -0.1(3) . . . . ?
N9 Cu1 N3 C6 -171.8(2) . . . . ?
N9 Cu1 N1 C1 -146(3) . . . . ?
N9 Cu1 N1 C5 28(3) . . . . ?
N9 Cu1 O9 N12 101.2(2) . . . . ?
N9 N8 C21 C20 179.8(3) . . . . ?
N9 N8 C21 N7 -0.1(3) . . . . ?
N3 Cu1 N9 N8 -14.4(2) . . . . ?
N3 Cu1 N9 C22 175.4(3) . . . . ?
N3 Cu1 N1 C1 178.8(3) . . . . ?
N3 Cu1 N1 C5 -7.0(2) . . . . ?
N3 Cu1 O9 N12 -40.1(5) . . . . ?
N3 N4 C7 C8 178.7(3) . . . . ?
N3 N4 C7 N2 -1.6(4) . . . . ?
N1 Cu1 N9 N8 -49(3) . . . . ?
N1 Cu1 N9 C22 141(3) . . . . ?
N1 Cu1 N3 N4 178.8(3) . . . . ?
N1 Cu1 N3 C6 7.0(2) . . . . ?
N1 Cu1 O9 N12 -77.4(2) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
N1 C5 C4 C3 0.5(5) . . . . ?
N1 C5 C6 N3 0.3(4) . . . . ?
N1 C5 C6 N2 179.9(3) . . . . ?
C23 C30 C28 C26 -1.2(5) . . . . ?
C23 C30 C28 O5 180.0(3) . . . . ?
O6 C26 C25 C24 179.3(3) . . . . ?
O6 C26 C28 O5 0.7(4) . . . . ?
O6 C26 C28 C30 -178.3(3) . . . . ?
C26 C25 C24 C23 -0.7(5) . . . . ?
C26 C25 C24 N10 -179.9(3) . . . . ?
C22 N7 C21 C20 -179.1(3) . . . . ?
C22 N7 C21 N8 0.8(3) . . . . ?
C22 C23 C30 C28 179.1(3) . . . . ?
C22 C23 C24 N10 1.1(5) . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
C21 C20 N6 Cu2 1.1(3) . . . . ?
C21 C20 N6 C16 179.9(3) . . . . ?
C21 C20 C19 C18 -179.5(3) . . . . ?
C21 N8 N9 Cu1 -173.4(2) . . . . ?
C21 N8 N9 C22 -0.6(3) . . . . ?
C21 N7 C22 N9 -1.2(3) . . . . ?
C21 N7 C22 C23 -175.9(3) . . . . ?
N4 Cu2 N8 N9 14.6(3) . . . . ?
N4 Cu2 N8 C21 -166.2(2) . . . . ?
N4 Cu2 N6 C20 86.1(5) . . . . ?
N4 Cu2 N6 C16 -92.5(5) . . . . ?
N4 Cu2 O13 N11 88.3(2) . . . . ?
N4 Cu2 O12 N11 -93.3(2) . . . . ?
N4 N3 C6 C5 179.3(3) . . . . ?
N4 N3 C6 N2 -0.4(4) . . . . ?
C30 C23 C22 N9 -93.3(4) . . . . ?
C30 C23 C22 N7 80.8(4) . . . . ?
C30 C23 C24 N10 -179.0(3) . . . . ?
C30 C23 C24 C25 1.7(5) . . . . ?
C25 C26 C28 O5 -178.8(3) . . . . ?
C25 C26 C28 C30 2.3(5) . . . . ?
O7 N10 C24 C23 8.9(5) . . . . ?
O7 N10 C24 C25 -171.9(3) . . . . ?
C28 C26 C25 C24 -1.4(5) . . . . ?
C24 C23 C22 N9 86.6(4) . . . . ?
C24 C23 C22 N7 -99.3(4) . . . . ?
C24 C23 C30 C28 -0.8(5) . . . . ?
C1 N1 C5 C4 -0.2(5) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C19 C20 N6 Cu2 -178.8(3) . . . . ?
C19 C20 N6 C16 -0.1(5) . . . . ?
C19 C20 C21 N8 178.9(3) . . . . ?
C19 C20 C21 N7 -1.2(5) . . . . ?
C19 C18 C17 C16 -0.5(6) . . . . ?
O13 Cu2 N8 N9 -83.6(3) . . . . ?
O13 Cu2 N8 C21 95.5(2) . . . . ?
O13 Cu2 N6 C20 -110.8(2) . . . . ?
O13 Cu2 N6 C16 70.6(3) . . . . ?
O13 Cu2 N4 N3 86.6(2) . . . . ?
O13 Cu2 N4 C7 -75.1(3) . . . . ?
O13 Cu2 O12 N11 1.2(2) . . . . ?
O13 N11 O12 Cu2 -2.2(4) . . . . ?
C27 O6 C26 C25 -6.2(5) . . . . ?
C27 O6 C26 C28 174.4(3) . . . . ?
C29 O5 C28 C26 178.0(3) . . . . ?
C29 O5 C28 C30 -3.2(5) . . . . ?
N5 C9 C10 C11 -179.4(3) . . . . ?
C8 C15 C14 C11 -2.8(5) . . . . ?
C8 C15 C14 O2 178.6(3) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C5 C4 C3 C2 -0.5(5) . . . . ?
C4 C5 C6 N3 -179.1(3) . . . . ?
C4 C5 C6 N2 0.6(6) . . . . ?
C6 N3 N4 Cu2 -165.4(2) . . . . ?
C6 N3 N4 C7 1.1(3) . . . . ?
C6 C5 C4 C3 179.8(3) . . . . ?
C6 N2 C7 N4 1.3(4) . . . . ?
C6 N2 C7 C8 -178.9(3) . . . . ?
C7 C8 C15 C14 174.1(3) . . . . ?
C7 C8 C9 N5 6.6(5) . . . . ?
C7 C8 C9 C10 -171.4(3) . . . . ?
C7 N2 C6 N3 -0.5(4) . . . . ?
C7 N2 C6 C5 179.8(3) . . . . ?
C15 C8 C7 N4 110.1(4) . . . . ?
C15 C8 C7 N2 -69.6(4) . . . . ?
C15 C8 C9 N5 179.9(3) . . . . ?
C15 C8 C9 C10 2.0(5) . . . . ?
C15 C14 O2 C13 -5.1(5) . . . . ?
C9 C8 C7 N4 -76.5(5) . . . . ?
C9 C8 C7 N2 103.8(4) . . . . ?
C9 C8 C15 C14 0.1(5) . . . . ?
C11 C14 O2 C13 176.2(4) . . . . ?
C10 C11 C14 C15 3.5(5) . . . . ?
C10 C11 C14 O2 -177.8(3) . . . . ?
C10 C11 O1 C12 -16.1(5) . . . . ?
C14 C11 C10 C9 -1.5(5) . . . . ?
C14 C11 O1 C12 166.3(3) . . . . ?
O9 Cu1 N9 N8 175.1(2) . . . . ?
O9 Cu1 N9 C22 4.9(3) . . . . ?
O9 Cu1 N3 N4 140.9(4) . . . . ?
O9 Cu1 N3 C6 -30.9(5) . . . . ?
O9 Cu1 N1 C1 -10.4(3) . . . . ?
O9 Cu1 N1 C5 163.8(2) . . . . ?
O1 C11 C10 C9 -179.0(3) . . . . ?
O1 C11 C14 C15 -178.8(3) . . . . ?
O1 C11 C14 O2 0.0(4) . . . . ?
O4 N5 C9 C8 -11.0(6) . . . . ?
O4 N5 C9 C10 167.0(4) . . . . ?
O3 N5 C9 C8 169.3(4) . . . . ?
O3 N5 C9 C10 -12.6(6) . . . . ?
O14 N11 O12 Cu2 175.9(3) . . . . ?
O12 Cu2 N8 N9 -115.8(4) . . . . ?
O12 Cu2 N8 C21 63.3(5) . . . . ?
O12 Cu2 N6 C20 -167.5(2) . . . . ?
O12 Cu2 N6 C16 14.0(3) . . . . ?
O12 Cu2 N4 N3 143.5(2) . . . . ?
O12 Cu2 N4 C7 -18.2(3) . . . . ?
O12 Cu2 O13 N11 -1.2(2) . . . . ?
O8 N10 C24 C23 -172.2(3) . . . . ?
O8 N10 C24 C25 7.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.291
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_aaaa
_database_code_depnum_ccdc_archive 'CCDC 1968194'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2017-12-09
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H10 Cu N4 O6 S, C H4 O'
_chemical_formula_sum            'C15 H14 Cu N4 O7 S'
_chemical_formula_weight         457.90
_chemical_absolute_configuration ad
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.616(3)
_cell_length_b                   7.3808(18)
_cell_length_c                   10.876(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.629(4)
_cell_angle_gamma                90.00
_cell_volume                     837.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10173
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.91
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3028
_reflns_number_total             3434
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.051
_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)+(0.0274P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0622
_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 0.57866(3) 0.75065(5) 0.89368(3) 0.02836(10) Uani 1 1 d . . .
S1 S 0.44547(6) 0.73735(12) 1.06905(5) 0.02462(14) Uani 1 1 d . . .
O1 O 0.8658(2) 0.4990(4) 1.3475(2) 0.0488(6) Uani 1 1 d . . .
O2 O 1.0797(2) 0.5668(4) 1.41482(19) 0.0435(6) Uani 1 1 d . . .
O3 O 0.40057(15) 0.7609(4) 0.92916(15) 0.0299(4) Uani 1 1 d . . .
O4 O 0.58758(16) 0.7265(4) 1.07565(16) 0.0327(5) Uani 1 1 d . . .
O5 O 0.3946(2) 0.5730(4) 1.1133(2) 0.0434(6) Uani 1 1 d . . .
O6 O 0.4121(2) 0.8939(4) 1.1365(2) 0.0394(6) Uani 1 1 d . . .
O7 O 0.1881(2) 0.5715(6) 0.8124(3) 0.0941(13) Uani 1 1 d . . .
H7 H 0.2524 0.6195 0.8527 0.141 Uiso 1 1 calc R . .
N1 N 0.53527(19) 0.7705(4) 0.70752(19) 0.0257(5) Uani 1 1 d . . .
N2 N 0.7563(2) 0.7074(3) 0.8607(2) 0.0233(5) Uani 1 1 d . . .
N3 N 0.8653(2) 0.6716(4) 0.7036(2) 0.0314(6) Uani 1 1 d . . .
N4 N 0.9427(2) 0.6448(4) 0.8168(2) 0.0320(6) Uani 1 1 d . . .
H4A H 1.0227 0.6175 0.8268 0.038 Uiso 1 1 calc R . .
C1 C 0.4193(3) 0.8058(4) 0.6390(3) 0.0371(8) Uani 1 1 d . . .
H1 H 0.3501 0.8240 0.6790 0.045 Uiso 1 1 calc R . .
C2 C 0.4007(3) 0.8157(5) 0.5099(3) 0.0458(9) Uani 1 1 d . . .
H2 H 0.3191 0.8368 0.4640 0.055 Uiso 1 1 calc R . .
C3 C 0.5002(3) 0.7951(4) 0.4507(3) 0.0440(9) Uani 1 1 d . . .
H3 H 0.4881 0.8029 0.3640 0.053 Uiso 1 1 calc R . .
C4 C 0.6216(3) 0.7618(6) 0.5203(2) 0.0368(7) Uani 1 1 d . . .
H4 H 0.6922 0.7497 0.4814 0.044 Uiso 1 1 calc R . .
C5 C 0.6346(2) 0.7472(5) 0.6488(2) 0.0256(5) Uani 1 1 d . . .
C6 C 0.7547(3) 0.7083(3) 0.7341(2) 0.0244(6) Uani 1 1 d . . .
C7 C 0.8777(3) 0.6667(4) 0.9107(3) 0.0256(6) Uani 1 1 d . . .
C8 C 0.9348(3) 0.6418(4) 1.0426(3) 0.0248(6) Uani 1 1 d . . .
C9 C 1.0642(3) 0.6822(4) 1.0829(3) 0.0305(7) Uani 1 1 d . . .
H9 H 1.1123 0.7249 1.0257 0.037 Uiso 1 1 calc R . .
C10 C 1.1226(3) 0.6594(4) 1.2077(3) 0.0345(7) Uani 1 1 d . . .
H10 H 1.2087 0.6862 1.2355 0.041 Uiso 1 1 calc R . .
C11 C 1.0472(3) 0.5958(4) 1.2872(3) 0.0297(7) Uani 1 1 d . . .
C12 C 0.9198(3) 0.5538(4) 1.2472(3) 0.0300(7) Uani 1 1 d . . .
C13 C 0.8597(3) 0.5735(4) 1.1252(3) 0.0294(6) Uani 1 1 d . . .
H13 H 0.7739 0.5433 1.0987 0.035 Uiso 1 1 calc R . .
C14 C 0.9747(3) 0.4708(5) 1.4463(3) 0.0435(8) Uani 1 1 d . . .
H14A H 0.9561 0.5147 1.5250 0.052 Uiso 1 1 calc R . .
H14B H 0.9947 0.3426 1.4549 0.052 Uiso 1 1 calc R . .
C15 C 0.2212(4) 0.4693(6) 0.7195(4) 0.0582(10) Uani 1 1 d . . .
H15A H 0.2306 0.5459 0.6504 0.087 Uiso 1 1 calc R . .
H15B H 0.1555 0.3810 0.6923 0.087 Uiso 1 1 calc R . .
H15C H 0.3008 0.4086 0.7500 0.087 Uiso 1 1 calc R . .


_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 S1 2.5772(8) . ?
Cu1 O3 1.9995(17) . ?
Cu1 O4 1.9720(18) . ?
Cu1 O5 2.399(3) 2_657 ?
Cu1 N1 1.997(2) . ?
Cu1 N2 2.009(2) . ?
S1 O3 1.5181(17) . ?
S1 O4 1.4991(18) . ?
S1 O5 1.446(3) . ?
S1 O6 1.447(3) . ?
O1 C12 1.384(3) . ?
O1 C14 1.441(4) . ?
O2 C11 1.383(3) . ?
O2 C14 1.415(4) . ?
O5 Cu1 2.399(3) 2_647 ?
O7 C15 1.358(4) . ?
N1 C1 1.343(4) . ?
N1 C5 1.340(3) . ?
N2 C6 1.374(3) . ?
N2 C7 1.337(3) . ?
N3 N4 1.363(3) . ?
N3 C6 1.307(3) . ?
N4 C7 1.344(3) . ?
C1 C2 1.382(4) . ?
C2 C3 1.344(5) . ?
C3 C4 1.390(4) . ?
C4 C5 1.384(3) . ?
C5 C6 1.460(3) . ?
C7 C8 1.463(4) . ?
C8 C9 1.395(4) . ?
C8 C13 1.400(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.365(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.370(4) . ?

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
O3 Cu1 S1 36.03(5) . . ?
O3 Cu1 O5 95.18(10) . 2_657 ?
O3 Cu1 N2 172.99(11) . . ?
O4 Cu1 S1 35.42(5) . . ?
O4 Cu1 O3 71.44(7) . . ?
O4 Cu1 O5 97.88(10) . 2_657 ?
O4 Cu1 N1 169.56(8) . . ?
O4 Cu1 N2 106.97(8) . . ?
O5 Cu1 S1 98.35(6) 2_657 . ?
N1 Cu1 S1 134.24(6) . . ?
N1 Cu1 O3 98.24(8) . . ?
N1 Cu1 O5 84.38(10) . 2_657 ?
N1 Cu1 N2 83.07(9) . . ?
N2 Cu1 S1 141.93(6) . . ?
N2 Cu1 O5 91.80(8) . 2_657 ?
O3 S1 Cu1 50.77(6) . . ?
O4 S1 Cu1 49.67(7) . . ?
O4 S1 O3 100.44(9) . . ?
O5 S1 Cu1 124.58(11) . . ?
O5 S1 O3 111.20(15) . . ?
O5 S1 O4 111.93(16) . . ?
O5 S1 O6 111.09(12) . . ?
O6 S1 Cu1 124.32(12) . . ?
O6 S1 O3 110.83(15) . . ?
O6 S1 O4 110.91(15) . . ?
C12 O1 C14 103.8(2) . . ?
C11 O2 C14 104.9(2) . . ?
S1 O3 Cu1 93.20(8) . . ?
S1 O4 Cu1 94.91(9) . . ?
S1 O5 Cu1 140.19(14) . 2_647 ?
C1 N1 Cu1 126.43(19) . . ?
C5 N1 Cu1 114.77(16) . . ?
C5 N1 C1 118.8(2) . . ?
C6 N2 Cu1 109.81(17) . . ?
C7 N2 Cu1 145.99(19) . . ?
C7 N2 C6 104.0(2) . . ?
C6 N3 N4 102.8(2) . . ?
C7 N4 N3 111.2(2) . . ?
N1 C1 C2 121.2(3) . . ?
C3 C2 C1 120.2(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C3 118.2(3) . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 113.2(2) . . ?
C4 C5 C6 124.7(2) . . ?
N2 C6 C5 119.1(2) . . ?
N3 C6 N2 114.0(2) . . ?
N3 C6 C5 126.9(2) . . ?
N2 C7 N4 108.0(2) . . ?
N2 C7 C8 128.4(2) . . ?
N4 C7 C8 123.5(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C13 121.3(3) . . ?
C13 C8 C7 119.5(2) . . ?
C10 C9 C8 121.0(3) . . ?
C11 C10 C9 116.8(3) . . ?
C10 C11 O2 128.4(3) . . ?
C10 C11 C12 122.2(3) . . ?
C12 C11 O2 109.4(3) . . ?
C11 C12 O1 110.0(2) . . ?
C13 C12 O1 127.5(3) . . ?
C13 C12 C11 122.5(3) . . ?
C12 C13 C8 116.1(3) . . ?
O2 C14 O1 107.9(2) . . ?

####################################################################### 
# 
# 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_20190101_hfp_lb_y12aaa
_database_code_depnum_ccdc_archive 'CCDC 1968192'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H28 Cl Cu N8 O8, Cl O4'
_chemical_formula_sum            'C30 H28 Cl2 Cu N8 O12'
_chemical_formula_weight         827.04
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6128(4)
_cell_length_b                   18.2300(7)
_cell_length_c                   21.5956(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.990(4)
_cell_angle_gamma                90.00
_cell_volume                     3377.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4570
_cell_measurement_theta_min      3.7030
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21681
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.8930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  88.00   1.00   50.00    --   17.61  77.00  30.00  100
  2  ω    -50.00  50.00   1.00   50.00    --  -19.80  77.00-180.00  100
  3  ω    -50.00  50.00   1.00   50.00    --  -19.80  77.00 -90.00  100
  4  ω    -26.00  12.00   1.00   50.00    --   17.61  19.00 -60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0342604000
_diffrn_orient_matrix_UB_12      -0.0267261000
_diffrn_orient_matrix_UB_13      -0.0184501000
_diffrn_orient_matrix_UB_21      0.0393043000
_diffrn_orient_matrix_UB_22      0.0280886000
_diffrn_orient_matrix_UB_23      -0.0150560000
_diffrn_orient_matrix_UB_31      0.0642219000
_diffrn_orient_matrix_UB_32      -0.0030791000
_diffrn_orient_matrix_UB_33      0.0227916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4915
_reflns_number_total             6888
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.656
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.046
_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)+(0.1032P)²+3.4965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2002
_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 0.18894(6) 0.27136(3) 0.01966(2) 0.0407(2) Uani 1 1 d . . .
Cl1 Cl -0.12641(18) 0.33409(7) 0.09462(6) 0.0666(4) Uani 1 1 d . . .
N2 N 0.2672(4) 0.48615(18) 0.00854(15) 0.0376(8) Uani 1 1 d . . .
H2 H 0.2461 0.5267 -0.0108 0.045 Uiso 1 1 calc R . .
N5 N 0.3270(4) 0.21869(18) 0.08586(16) 0.0415(8) Uani 1 1 d . . .
N3 N 0.2666(4) 0.37191(19) 0.03457(16) 0.0406(8) Uani 1 1 d . . .
N1 N 0.0614(4) 0.32310(18) -0.05048(16) 0.0400(8) Uani 1 1 d . . .
O3 O -0.1224(4) -0.13734(18) -0.23233(15) 0.0596(9) Uani 1 1 d . . .
N7 N 0.1517(4) 0.17044(19) -0.00907(16) 0.0414(8) Uani 1 1 d . . .
N8 N 0.0766(4) 0.1366(2) -0.05942(17) 0.0469(9) Uani 1 1 d . . .
C9 C 0.4548(5) 0.6055(2) 0.0746(2) 0.0429(10) Uani 1 1 d . . .
H9 H 0.3866 0.6195 0.0410 0.051 Uiso 1 1 calc R . .
N6 N 0.2098(4) 0.05528(19) -0.00254(16) 0.0412(8) Uani 1 1 d . . .
H6 H 0.2486 0.0141 0.0108 0.049 Uiso 1 1 calc R . .
O1 O 0.7421(4) 0.68536(17) 0.19184(16) 0.0557(8) Uani 1 1 d . . .
C6 C 0.2058(5) 0.4194(2) -0.00541(18) 0.0357(9) Uani 1 1 d . . .
C7 C 0.3704(5) 0.4759(2) 0.06001(18) 0.0381(9) Uani 1 1 d . . .
O4 O -0.2134(5) -0.0025(2) -0.24129(16) 0.0693(11) Uani 1 1 d . . .
O2 O 0.7631(4) 0.54948(17) 0.22461(14) 0.0526(8) Uani 1 1 d . . .
C22 C 0.1139(5) 0.0662(2) -0.05483(19) 0.0402(9) Uani 1 1 d . . .
N4 N 0.3703(4) 0.40666(19) 0.07673(16) 0.0441(9) Uani 1 1 d . . .
C21 C 0.2327(5) 0.1212(2) 0.02445(19) 0.0392(9) Uani 1 1 d . . .
C4 C 0.0143(5) 0.4393(2) -0.0993(2) 0.0451(10) Uani 1 1 d . . .
H4 H 0.0368 0.4891 -0.1014 0.054 Uiso 1 1 calc R . .
C14 C 0.6599(5) 0.5637(2) 0.17544(19) 0.0388(9) Uani 1 1 d . . .
C5 C 0.0899(4) 0.3956(2) -0.05429(18) 0.0353(9) Uani 1 1 d . . .
C15 C 0.5693(5) 0.5116(2) 0.14283(19) 0.0399(9) Uani 1 1 d . . .
H15 H 0.5775 0.4625 0.1543 0.048 Uiso 1 1 calc R . .
C10 C 0.5462(5) 0.6581(2) 0.1069(2) 0.0452(10) Uani 1 1 d . . .
H10 H 0.5389 0.7070 0.0947 0.054 Uiso 1 1 calc R . .
C2 C -0.1282(6) 0.3348(3) -0.1364(2) 0.0542(12) Uani 1 1 d . . .
H2A H -0.2039 0.3129 -0.1637 0.065 Uiso 1 1 calc R . .
C24 C 0.1075(6) -0.0609(3) -0.0957(2) 0.0521(12) Uani 1 1 d . . .
H24 H 0.1800 -0.0755 -0.0637 0.063 Uiso 1 1 calc R . .
C29 C -0.1081(5) -0.0187(3) -0.1923(2) 0.0470(11) Uani 1 1 d . . .
C17 C 0.5042(7) 0.2056(3) 0.1760(3) 0.0721(17) Uani 1 1 d . . .
H17 H 0.5645 0.2278 0.2086 0.087 Uiso 1 1 calc R . .
C20 C 0.3302(5) 0.1448(2) 0.07951(19) 0.0410(9) Uani 1 1 d . . .
O5 O -0.0313(5) 0.2791(2) 0.0781(2) 0.0856(14) Uani 1 1 d . . .
C8 C 0.4639(5) 0.5331(2) 0.09187(19) 0.0382(9) Uani 1 1 d . . .
C1 C -0.0474(5) 0.2940(3) -0.0905(2) 0.0494(11) Uani 1 1 d . . .
H1 H -0.0700 0.2444 -0.0874 0.059 Uiso 1 1 calc R . .
C23 C 0.0579(5) 0.0110(2) -0.09918(19) 0.0421(10) Uani 1 1 d . . .
C11 C 0.6481(5) 0.6383(2) 0.1572(2) 0.0412(9) Uani 1 1 d . . .
C3 C -0.0960(6) 0.4074(3) -0.1413(2) 0.0518(12) Uani 1 1 d . . .
H3 H -0.1476 0.4354 -0.1727 0.062 Uiso 1 1 calc R . .
C19 C 0.4161(6) 0.0999(3) 0.1200(2) 0.0577(13) Uani 1 1 d . . .
H19 H 0.4157 0.0493 0.1148 0.069 Uiso 1 1 calc R . .
C26 C -0.0581(6) -0.0913(2) -0.1877(2) 0.0462(10) Uani 1 1 d . . .
O7 O -0.1584(7) 0.3875(2) 0.0506(2) 0.1138(18) Uani 1 1 d . . .
C25 C 0.0504(6) -0.1113(2) -0.1394(2) 0.0504(11) Uani 1 1 d . . .
H25 H 0.0851 -0.1596 -0.1364 0.060 Uiso 1 1 calc R . .
C12 C 0.7321(7) 0.7610(3) 0.1758(3) 0.0674(15) Uani 1 1 d . . .
H12A H 0.7421 0.7666 0.1321 0.101 Uiso 1 1 calc R . .
H12B H 0.8144 0.7874 0.1989 0.101 Uiso 1 1 calc R . .
H12C H 0.6332 0.7800 0.1855 0.101 Uiso 1 1 calc R . .
C18 C 0.5048(7) 0.1334(3) 0.1697(3) 0.0706(16) Uani 1 1 d . . .
H18 H 0.5644 0.1047 0.1984 0.085 Uiso 1 1 calc R . .
C13 C 0.7770(7) 0.4757(3) 0.2456(2) 0.0634(14) Uani 1 1 d . . .
H13A H 0.8175 0.4459 0.2140 0.095 Uiso 1 1 calc R . .
H13B H 0.6764 0.4576 0.2542 0.095 Uiso 1 1 calc R . .
H13C H 0.8466 0.4736 0.2828 0.095 Uiso 1 1 calc R . .
C30 C -0.0528(5) 0.0319(2) -0.14850(19) 0.0444(10) Uani 1 1 d . . .
H30 H -0.0883 0.0801 -0.1512 0.053 Uiso 1 1 calc R . .
C28 C -0.2530(8) 0.0718(3) -0.2518(3) 0.083(2) Uani 1 1 d . . .
H28A H -0.3155 0.0764 -0.2907 0.125 Uiso 1 1 calc R . .
H28B H -0.1597 0.1003 -0.2532 0.125 Uiso 1 1 calc R . .
H28C H -0.3108 0.0893 -0.2188 0.125 Uiso 1 1 calc R . .
C16 C 0.4129(7) 0.2480(3) 0.1335(2) 0.0615(14) Uani 1 1 d . . .
H16 H 0.4120 0.2987 0.1387 0.074 Uiso 1 1 calc R . .
O6 O -0.2254(6) 0.3203(3) 0.1381(3) 0.119(2) Uani 1 1 d . . .
C27 C -0.0756(8) -0.2132(3) -0.2272(2) 0.0686(16) Uani 1 1 d . . .
H27A H -0.1236 -0.2402 -0.2619 0.103 Uiso 1 1 calc R . .
H27B H -0.1078 -0.2333 -0.1893 0.103 Uiso 1 1 calc R . .
H27C H 0.0356 -0.2165 -0.2270 0.103 Uiso 1 1 calc R . .
O8 O -0.0050(9) 0.3796(4) 0.1351(4) 0.174(3) Uani 1 1 d . . .
Cl2 Cl 0.58240(16) 0.12580(7) -0.07695(6) 0.0622(4) Uani 1 1 d . . .
O11 O 0.6658(6) 0.1710(3) -0.1183(2) 0.0989(15) Uani 1 1 d . . .
O10 O 0.4993(7) 0.1724(3) -0.0403(3) 0.1154(19) Uani 1 1 d . . .
O12 O 0.6796(8) 0.0787(3) -0.0440(3) 0.152(3) Uani 1 1 d . . .
O9 O 0.4728(7) 0.0843(3) -0.1165(3) 0.140(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.021(3) . ?
Cu1 N3 1.968(3) . ?
Cu1 N1 2.025(3) . ?
Cu1 N7 1.959(3) . ?
Cu1 O5 2.372(4) . ?
Cl1 O5 1.362(4) . ?
Cl1 O7 1.373(4) . ?
Cl1 O6 1.346(5) . ?
Cl1 O8 1.545(6) . ?
N2 H2 0.8600 . ?
N2 C6 1.350(5) . ?
N2 C7 1.374(5) . ?
N5 C20 1.355(5) . ?
N5 C16 1.327(6) . ?
N3 C6 1.301(5) . ?
N3 N4 1.373(5) . ?
N1 C5 1.347(5) . ?
N1 C1 1.329(5) . ?
O3 C26 1.358(5) . ?
O3 C27 1.441(6) . ?
N7 N8 1.363(5) . ?
N7 C21 1.315(5) . ?
N8 C22 1.325(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(6) . ?
C9 C8 1.372(6) . ?
N6 H6 0.8600 . ?
N6 C22 1.355(5) . ?
N6 C21 1.342(5) . ?
O1 C11 1.359(5) . ?
O1 C12 1.422(6) . ?
C6 C5 1.455(5) . ?
C7 N4 1.314(5) . ?
C7 C8 1.453(6) . ?
O4 C29 1.365(5) . ?
O4 C28 1.410(6) . ?
O2 C14 1.349(5) . ?
O2 C13 1.422(6) . ?
C22 C23 1.443(6) . ?
C21 C20 1.460(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(5) . ?
C4 C3 1.384(6) . ?
C14 C15 1.381(6) . ?
C14 C11 1.417(6) . ?
C15 H15 0.9300 . ?
C15 C8 1.419(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(6) . ?
C2 H2A 0.9300 . ?
C2 C1 1.379(6) . ?
C2 C3 1.358(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.378(6) . ?
C24 C25 1.376(6) . ?
C29 C26 1.393(6) . ?
C29 C30 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.324(8) . ?
C17 C16 1.390(7) . ?
C20 C19 1.366(6) . ?
C1 H1 0.9300 . ?
C23 C30 1.419(6) . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.402(7) . ?
C26 C25 1.389(6) . ?
C25 H25 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C30 H30 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Cl2 O11 1.450(4) . ?
Cl2 O10 1.399(5) . ?
Cl2 O12 1.357(5) . ?
Cl2 O9 1.433(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
N5 Cu1 N1 176.30(15) . . ?
N5 Cu1 O5 95.76(15) . . ?
N3 Cu1 N5 98.98(14) . . ?
N3 Cu1 N1 80.97(13) . . ?
N3 Cu1 O5 97.69(15) . . ?
N1 Cu1 O5 87.91(14) . . ?
N7 Cu1 N5 81.25(14) . . ?
N7 Cu1 N3 166.01(15) . . ?
N7 Cu1 N1 97.89(13) . . ?
N7 Cu1 O5 96.19(15) . . ?
O5 Cl1 O7 115.5(3) . . ?
O5 Cl1 O8 98.7(4) . . ?
O7 Cl1 O8 95.5(4) . . ?
O6 Cl1 O5 118.5(3) . . ?
O6 Cl1 O7 121.0(3) . . ?
O6 Cl1 O8 98.2(4) . . ?
C6 N2 H2 127.1 . . ?
C6 N2 C7 105.8(3) . . ?
C7 N2 H2 127.1 . . ?
C20 N5 Cu1 114.6(3) . . ?
C16 N5 Cu1 127.7(3) . . ?
C16 N5 C20 117.7(4) . . ?
C6 N3 Cu1 113.6(3) . . ?
C6 N3 N4 109.5(3) . . ?
N4 N3 Cu1 136.9(3) . . ?
C5 N1 Cu1 114.4(3) . . ?
C1 N1 Cu1 127.4(3) . . ?
C1 N1 C5 118.2(4) . . ?
C26 O3 C27 116.4(4) . . ?
N8 N7 Cu1 136.9(3) . . ?
C21 N7 Cu1 113.7(3) . . ?
C21 N7 N8 108.8(3) . . ?
C22 N8 N7 106.5(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(4) . . ?
C22 N6 H6 126.7 . . ?
C21 N6 H6 126.7 . . ?
C21 N6 C22 106.6(3) . . ?
C11 O1 C12 117.3(4) . . ?
N2 C6 C5 131.4(4) . . ?
N3 C6 N2 108.9(3) . . ?
N3 C6 C5 119.6(4) . . ?
N2 C7 C8 125.4(4) . . ?
N4 C7 N2 109.7(4) . . ?
N4 C7 C8 124.9(4) . . ?
C29 O4 C28 117.9(4) . . ?
C14 O2 C13 117.7(4) . . ?
N8 C22 N6 109.3(4) . . ?
N8 C22 C23 124.2(4) . . ?
N6 C22 C23 126.5(4) . . ?
C7 N4 N3 106.1(3) . . ?
N7 C21 N6 108.8(4) . . ?
N7 C21 C20 119.2(4) . . ?
N6 C21 C20 132.1(4) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
O2 C14 C15 125.0(4) . . ?
O2 C14 C11 115.4(4) . . ?
C15 C14 C11 119.6(4) . . ?
N1 C5 C6 111.4(3) . . ?
N1 C5 C4 122.3(4) . . ?
C4 C5 C6 126.3(4) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C8 120.0(4) . . ?
C8 C15 H15 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
O4 C29 C26 116.2(4) . . ?
O4 C29 C30 123.7(4) . . ?
C30 C29 C26 120.1(4) . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
N5 C20 C21 111.1(3) . . ?
N5 C20 C19 123.0(4) . . ?
C19 C20 C21 125.9(4) . . ?
Cl1 O5 Cu1 135.3(2) . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 C15 119.6(4) . . ?
C15 C8 C7 117.4(4) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C24 C23 C22 122.9(4) . . ?
C24 C23 C30 118.7(4) . . ?
C30 C23 C22 118.3(4) . . ?
O1 C11 C14 115.4(4) . . ?
O1 C11 C10 125.0(4) . . ?
C10 C11 C14 119.6(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C20 C19 H19 121.4 . . ?
C20 C19 C18 117.3(5) . . ?
C18 C19 H19 121.4 . . ?
O3 C26 C29 115.7(4) . . ?
O3 C26 C25 125.2(4) . . ?
C25 C26 C29 119.1(4) . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C30 C23 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C23 C30 H30 119.8 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C16 C17 122.2(5) . . ?
N5 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 Cl2 O11 108.0(3) . . ?
O10 Cl2 O9 108.3(4) . . ?
O12 Cl2 O11 111.5(4) . . ?
O12 Cl2 O10 114.2(4) . . ?
O12 Cl2 O9 108.8(4) . . ?
O9 Cl2 O11 105.6(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
Cu1 N5 C20 C21 1.0(5) . . . . ?
Cu1 N5 C20 C19 -179.6(4) . . . . ?
Cu1 N5 C16 C17 -179.6(5) . . . . ?
Cu1 N3 C6 N2 -179.6(3) . . . . ?
Cu1 N3 C6 C5 1.1(5) . . . . ?
Cu1 N3 N4 C7 179.2(3) . . . . ?
Cu1 N1 C5 C6 -0.9(4) . . . . ?
Cu1 N1 C5 C4 179.7(3) . . . . ?
Cu1 N1 C1 C2 179.5(4) . . . . ?
Cu1 N7 N8 C22 171.3(3) . . . . ?
Cu1 N7 C21 N6 -174.2(3) . . . . ?
Cu1 N7 C21 C20 3.7(5) . . . . ?
N2 C6 C5 N1 -179.3(4) . . . . ?
N2 C6 C5 C4 0.0(7) . . . . ?
N2 C7 N4 N3 0.8(5) . . . . ?
N2 C7 C8 C9 2.3(7) . . . . ?
N2 C7 C8 C15 -177.4(4) . . . . ?
N5 Cu1 N3 C6 175.1(3) . . . . ?
N5 Cu1 N3 N4 -4.9(4) . . . . ?
N5 Cu1 N1 C5 -88(2) . . . . ?
N5 Cu1 N1 C1 94(2) . . . . ?
N5 Cu1 N7 N8 -172.8(4) . . . . ?
N5 Cu1 N7 C21 -2.4(3) . . . . ?
N5 Cu1 O5 Cl1 127.2(4) . . . . ?
N5 C20 C19 C18 -0.5(8) . . . . ?
N3 Cu1 N5 C20 -165.2(3) . . . . ?
N3 Cu1 N5 C16 14.6(5) . . . . ?
N3 Cu1 N1 C5 1.2(3) . . . . ?
N3 Cu1 N1 C1 -176.5(4) . . . . ?
N3 Cu1 N7 N8 -80.8(7) . . . . ?
N3 Cu1 N7 C21 89.7(6) . . . . ?
N3 Cu1 O5 Cl1 27.3(5) . . . . ?
N3 C6 C5 N1 -0.1(5) . . . . ?
N3 C6 C5 C4 179.2(4) . . . . ?
N1 Cu1 N5 C20 -76(2) . . . . ?
N1 Cu1 N5 C16 104(2) . . . . ?
N1 Cu1 N3 C6 -1.2(3) . . . . ?
N1 Cu1 N3 N4 178.8(4) . . . . ?
N1 Cu1 N7 N8 3.5(4) . . . . ?
N1 Cu1 N7 C21 174.0(3) . . . . ?
N1 Cu1 O5 Cl1 -53.3(4) . . . . ?
O3 C26 C25 C24 -179.0(5) . . . . ?
N7 Cu1 N5 C20 0.7(3) . . . . ?
N7 Cu1 N5 C16 -179.6(5) . . . . ?
N7 Cu1 N3 C6 85.2(6) . . . . ?
N7 Cu1 N3 N4 -94.7(7) . . . . ?
N7 Cu1 N1 C5 -164.7(3) . . . . ?
N7 Cu1 N1 C1 17.6(4) . . . . ?
N7 Cu1 O5 Cl1 -151.0(4) . . . . ?
N7 N8 C22 N6 0.3(5) . . . . ?
N7 N8 C22 C23 179.9(4) . . . . ?
N7 C21 C20 N5 -3.1(6) . . . . ?
N7 C21 C20 C19 177.4(5) . . . . ?
N8 N7 C21 N6 -1.1(5) . . . . ?
N8 N7 C21 C20 176.9(4) . . . . ?
N8 C22 C23 C24 175.1(5) . . . . ?
N8 C22 C23 C30 -4.8(7) . . . . ?
C9 C10 C11 O1 -179.8(4) . . . . ?
C9 C10 C11 C14 0.4(6) . . . . ?
N6 C22 C23 C24 -5.4(7) . . . . ?
N6 C22 C23 C30 174.7(4) . . . . ?
N6 C21 C20 N5 174.3(4) . . . . ?
N6 C21 C20 C19 -5.2(8) . . . . ?
C6 N2 C7 N4 -0.6(5) . . . . ?
C6 N2 C7 C8 -179.7(4) . . . . ?
C6 N3 N4 C7 -0.8(5) . . . . ?
C7 N2 C6 N3 0.1(5) . . . . ?
C7 N2 C6 C5 179.4(4) . . . . ?
O4 C29 C26 O3 -0.9(6) . . . . ?
O4 C29 C26 C25 179.3(4) . . . . ?
O4 C29 C30 C23 -179.4(4) . . . . ?
O2 C14 C15 C8 179.7(4) . . . . ?
O2 C14 C11 O1 -0.2(6) . . . . ?
O2 C14 C11 C10 179.5(4) . . . . ?
C22 N6 C21 N7 1.2(5) . . . . ?
C22 N6 C21 C20 -176.4(4) . . . . ?
C22 C23 C30 C29 179.2(4) . . . . ?
N4 N3 C6 N2 0.4(5) . . . . ?
N4 N3 C6 C5 -179.0(3) . . . . ?
N4 C7 C8 C9 -176.7(4) . . . . ?
N4 C7 C8 C15 3.6(6) . . . . ?
C21 N7 N8 C22 0.5(5) . . . . ?
C21 N6 C22 N8 -1.0(5) . . . . ?
C21 N6 C22 C23 179.5(4) . . . . ?
C21 C20 C19 C18 178.8(5) . . . . ?
C14 C15 C8 C9 1.2(6) . . . . ?
C14 C15 C8 C7 -179.2(4) . . . . ?
C5 N1 C1 C2 1.9(7) . . . . ?
C5 C4 C3 C2 1.1(7) . . . . ?
C15 C14 C11 O1 -179.8(4) . . . . ?
C15 C14 C11 C10 0.0(6) . . . . ?
C10 C9 C8 C7 179.6(4) . . . . ?
C10 C9 C8 C15 -0.7(7) . . . . ?
C24 C23 C30 C29 -0.7(7) . . . . ?
C29 C26 C25 C24 0.8(7) . . . . ?
C20 N5 C16 C17 0.1(8) . . . . ?
C20 C19 C18 C17 -0.4(9) . . . . ?
O5 Cu1 N5 C20 96.1(3) . . . . ?
O5 Cu1 N5 C16 -84.2(5) . . . . ?
O5 Cu1 N3 C6 -87.8(3) . . . . ?
O5 Cu1 N3 N4 92.2(4) . . . . ?
O5 Cu1 N1 C5 99.3(3) . . . . ?
O5 Cu1 N1 C1 -78.4(4) . . . . ?
O5 Cu1 N7 N8 92.3(4) . . . . ?
O5 Cu1 N7 C21 -97.3(3) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C8 C7 N4 N3 179.9(4) . . . . ?
C1 N1 C5 C6 177.0(4) . . . . ?
C1 N1 C5 C4 -2.4(6) . . . . ?
C1 C2 C3 C4 -1.6(8) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C11 C14 C15 C8 -0.8(6) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C3 C2 C1 N1 0.0(8) . . . . ?
C26 C29 C30 C23 1.4(7) . . . . ?
O7 Cl1 O5 Cu1 36.6(6) . . . . ?
C25 C24 C23 C22 -179.9(4) . . . . ?
C25 C24 C23 C30 0.0(7) . . . . ?
C12 O1 C11 C14 -179.0(4) . . . . ?
C12 O1 C11 C10 1.3(7) . . . . ?
C18 C17 C16 N5 -1.0(10) . . . . ?
C13 O2 C14 C15 -1.8(6) . . . . ?
C13 O2 C14 C11 178.7(4) . . . . ?
C30 C29 C26 O3 178.4(4) . . . . ?
C30 C29 C26 C25 -1.5(7) . . . . ?
C28 O4 C29 C26 -172.7(5) . . . . ?
C28 O4 C29 C30 8.1(8) . . . . ?
C16 N5 C20 C21 -178.8(4) . . . . ?
C16 N5 C20 C19 0.6(7) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
O6 Cl1 O5 Cu1 -168.2(4) . . . . ?
C27 O3 C26 C29 -178.1(5) . . . . ?
C27 O3 C26 C25 1.7(7) . . . . ?
O8 Cl1 O5 Cu1 -63.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_20181231_hfp_lb_b5caaa
_database_code_depnum_ccdc_archive 'CCDC 1968191'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 Cl2 Cu N4 O2, 0.25(H2O)'
_chemical_formula_sum            'C15 H14.5 Cl2 Cu N4 O2.25'
_chemical_formula_weight         421.24
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2362(5)
_cell_length_b                   17.5970(6)
_cell_length_c                   10.3334(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.474(8)
_cell_angle_gamma                90
_cell_volume                     1754.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3110
_cell_measurement_theta_min      4.0330
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         3.354
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  94.00   1.00   30.00    --   17.61 178.00 120.00   59
  2  ω    -55.00  91.00   1.00   30.00    --   17.61   0.00 -60.00  146
  3  ω    -55.00  62.00   1.00   30.00    --   17.61 -19.00 -90.00  117
  4  ω    -55.00 -30.00   1.00   30.00    --   17.61 -38.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0636954000
_diffrn_orient_matrix_UB_12      -0.0196344000
_diffrn_orient_matrix_UB_13      0.0279206000
_diffrn_orient_matrix_UB_21      -0.0151831000
_diffrn_orient_matrix_UB_22      -0.0066565000
_diffrn_orient_matrix_UB_23      0.0612139000
_diffrn_orient_matrix_UB_31      -0.0333301000
_diffrn_orient_matrix_UB_32      -0.0345762000
_diffrn_orient_matrix_UB_33      -0.0277317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2360
_reflns_number_total             3216
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+2.0017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O3(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C13(H13), C3(H3), C2(H2), C10(H10), C4(H4A), C9(H9)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85895(6) 0.06596(3) 0.90017(8) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl 0.99628(15) -0.01786(7) 0.83331(15) 0.0600(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68322(13) -0.01360(7) 0.8832(2) 0.0853(6) Uani 1 1 d . . . . .
N1 N 0.7323(4) 0.1612(2) 0.8571(4) 0.0434(9) Uani 1 1 d . . . . .
N3 N 0.9963(4) 0.14822(19) 0.9406(4) 0.0430(9) Uani 1 1 d . . . . .
N4 N 1.1355(4) 0.15661(19) 0.9849(4) 0.0422(9) Uani 1 1 d . . . . .
H4 H 1.194683 0.120060 1.005645 0.051 Uiso 1 1 calc R . . . .
N2 N 1.0501(4) 0.27206(19) 0.9503(4) 0.0398(9) Uani 1 1 d . . . . .
O1 O 1.6745(3) 0.20419(19) 1.1679(4) 0.0580(10) Uani 1 1 d . . . . .
C12 C 1.5552(5) 0.2453(2) 1.1245(5) 0.0409(11) Uani 1 1 d . . . . .
C5 C 0.7999(4) 0.2281(2) 0.8726(5) 0.0370(10) Uani 1 1 d . . . . .
C1 C 0.5940(5) 0.1632(3) 0.8106(6) 0.0488(12) Uani 1 1 d . . . . .
H1 H 0.546248 0.117271 0.797657 0.059 Uiso 1 1 calc R . . . .
C13 C 1.4242(5) 0.2143(2) 1.0820(5) 0.0417(11) Uani 1 1 d . . . . .
H13 H 1.413205 0.161866 1.082896 0.050 Uiso 1 1 calc R . . . .
O2 O 1.7054(3) 0.34926(19) 1.1674(5) 0.0649(11) Uani 1 1 d . . . . .
C6 C 0.9505(4) 0.2188(2) 0.9215(5) 0.0356(10) Uani 1 1 d . . . . .
C11 C 1.5713(5) 0.3244(3) 1.1232(5) 0.0470(12) Uani 1 1 d . . . . .
C7 C 1.1670(4) 0.2307(2) 0.9914(5) 0.0365(10) Uani 1 1 d . . . . .
C8 C 1.3073(4) 0.2615(2) 1.0373(5) 0.0398(10) Uani 1 1 d . . . . .
C3 C 0.5884(5) 0.2966(3) 0.7980(6) 0.0523(13) Uani 1 1 d . . . . .
H3 H 0.539833 0.342212 0.777937 0.063 Uiso 1 1 calc R . . . .
C2 C 0.5185(5) 0.2290(3) 0.7810(5) 0.0489(12) Uani 1 1 d . . . . .
H2 H 0.422164 0.227836 0.750140 0.059 Uiso 1 1 calc R . . . .
C10 C 1.4577(5) 0.3705(3) 1.0803(6) 0.0524(13) Uani 1 1 d . . . . .
H10 H 1.469346 0.422908 1.079510 0.063 Uiso 1 1 calc R . . . .
C4 C 0.7324(5) 0.2967(2) 0.8453(5) 0.0457(12) Uani 1 1 d . . . . .
H4A H 0.781719 0.342020 0.858168 0.055 Uiso 1 1 calc R . . . .
C9 C 1.3244(5) 0.3398(3) 1.0377(5) 0.0479(12) Uani 1 1 d . . . . .
H9 H 1.247403 0.371582 1.009805 0.058 Uiso 1 1 calc R . . . .
C14 C 1.6619(5) 0.1246(3) 1.1815(7) 0.0653(16) Uani 1 1 d . . . . .
H14A H 1.616369 0.102692 1.092724 0.098 Uiso 1 1 calc GR . . . .
H14B H 1.608495 0.114611 1.240290 0.098 Uiso 1 1 calc GR . . . .
H14C H 1.752429 0.102591 1.220537 0.098 Uiso 1 1 calc GR . . . .
C15 C 1.7266(7) 0.4297(3) 1.1622(11) 0.106(3) Uani 1 1 d . . . . .
H15A H 1.678053 0.448032 1.071353 0.158 Uiso 1 1 calc GR . . . .
H15B H 1.823782 0.439933 1.185073 0.158 Uiso 1 1 calc GR . . . .
H15C H 1.692074 0.454815 1.226685 0.158 Uiso 1 1 calc GR . . . .
O3 O 1.000000 0.500000 1.000000 0.141(7) Uani 0.5 2 d S T P . .


_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 Cl2 2.2971(14) . ?
Cu1 Cl1 2.2399(14) . ?
Cu1 N1 2.075(3) . ?
Cu1 N3 1.963(4) . ?
N1 C5 1.347(5) . ?
N1 C1 1.335(6) . ?
N3 N4 1.352(5) . ?
N3 C6 1.318(5) . ?
N4 H4 0.8600 . ?
N4 C7 1.340(5) . ?
N2 C6 1.343(5) . ?
N2 C7 1.343(5) . ?
O1 C12 1.361(5) . ?
O1 C14 1.418(6) . ?
C12 C13 1.377(6) . ?
C12 C11 1.401(6) . ?
C5 C6 1.463(6) . ?
C5 C4 1.373(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(6) . ?
C13 H13 0.9300 . ?
C13 C8 1.402(6) . ?
O2 C11 1.367(5) . ?
O2 C15 1.435(6) . ?
C11 C10 1.365(7) . ?
C7 C8 1.458(6) . ?
C8 C9 1.389(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(7) . ?
C3 C4 1.389(7) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.396(7) . ?
C4 H4A 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 97.54(6) . . ?
N1 Cu1 Cl2 148.82(13) . . ?
N1 Cu1 Cl1 93.45(11) . . ?
N3 Cu1 Cl2 94.07(12) . . ?
N3 Cu1 Cl1 167.66(13) . . ?
N3 Cu1 N1 78.57(15) . . ?
C5 N1 Cu1 114.9(3) . . ?
C1 N1 Cu1 127.6(3) . . ?
C1 N1 C5 117.5(4) . . ?
N4 N3 Cu1 138.8(3) . . ?
C6 N3 Cu1 118.0(3) . . ?
C6 N3 N4 103.3(3) . . ?
N3 N4 H4 125.3 . . ?
C7 N4 N3 109.4(3) . . ?
C7 N4 H4 125.3 . . ?
C6 N2 C7 102.9(3) . . ?
C12 O1 C14 117.2(4) . . ?
O1 C12 C13 124.5(4) . . ?
O1 C12 C11 115.8(4) . . ?
C13 C12 C11 119.7(4) . . ?
N1 C5 C6 112.6(4) . . ?
N1 C5 C4 122.7(4) . . ?
C4 C5 C6 124.7(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C8 120.3(4) . . ?
C8 C13 H13 119.9 . . ?
C11 O2 C15 116.8(4) . . ?
N3 C6 N2 114.8(4) . . ?
N3 C6 C5 116.0(4) . . ?
N2 C6 C5 129.3(4) . . ?
O2 C11 C12 115.0(4) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 O2 124.7(4) . . ?
N4 C7 N2 109.7(4) . . ?
N4 C7 C8 124.9(4) . . ?
N2 C7 C8 125.4(4) . . ?
C13 C8 C7 121.8(4) . . ?
C9 C8 C13 119.6(4) . . ?
C9 C8 C7 118.6(4) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cu1 N1 C5 C6 -1.8(5) . . . . ?
Cu1 N1 C5 C4 178.3(4) . . . . ?
Cu1 N1 C1 C2 -178.0(4) . . . . ?
Cu1 N3 N4 C7 179.8(4) . . . . ?
Cu1 N3 C6 N2 -179.6(3) . . . . ?
Cu1 N3 C6 C5 0.6(6) . . . . ?
N1 C5 C6 N3 0.8(6) . . . . ?
N1 C5 C6 N2 -178.9(4) . . . . ?
N1 C5 C4 C3 -0.9(8) . . . . ?
N1 C1 C2 C3 1.0(8) . . . . ?
N3 N4 C7 N2 -0.8(5) . . . . ?
N3 N4 C7 C8 178.8(4) . . . . ?
N4 N3 C6 N2 -0.1(5) . . . . ?
N4 N3 C6 C5 -179.9(4) . . . . ?
N4 C7 C8 C13 -1.1(7) . . . . ?
N4 C7 C8 C9 179.5(5) . . . . ?
N2 C7 C8 C13 178.4(5) . . . . ?
N2 C7 C8 C9 -1.0(7) . . . . ?
O1 C12 C13 C8 -179.2(5) . . . . ?
O1 C12 C11 O2 -0.7(7) . . . . ?
O1 C12 C11 C10 179.5(5) . . . . ?
C12 C13 C8 C7 179.9(4) . . . . ?
C12 C13 C8 C9 -0.8(7) . . . . ?
C12 C11 C10 C9 0.2(8) . . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
C1 N1 C5 C6 -178.9(4) . . . . ?
C1 N1 C5 C4 1.2(7) . . . . ?
C13 C12 C11 O2 179.9(4) . . . . ?
C13 C12 C11 C10 0.1(8) . . . . ?
C13 C8 C9 C10 1.1(8) . . . . ?
O2 C11 C10 C9 -179.6(5) . . . . ?
C6 N3 N4 C7 0.5(5) . . . . ?
C6 N2 C7 N4 0.6(5) . . . . ?
C6 N2 C7 C8 -178.9(4) . . . . ?
C6 C5 C4 C3 179.3(5) . . . . ?
C11 C12 C13 C8 0.1(7) . . . . ?
C11 C10 C9 C8 -0.9(8) . . . . ?
C7 N2 C6 N3 -0.3(5) . . . . ?
C7 N2 C6 C5 179.4(5) . . . . ?
C7 C8 C9 C10 -179.5(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C4 C5 C6 N3 -179.3(5) . . . . ?
C4 C5 C6 N2 0.9(8) . . . . ?
C4 C3 C2 C1 -0.5(8) . . . . ?
C14 O1 C12 C13 -5.9(8) . . . . ?
C14 O1 C12 C11 174.8(5) . . . . ?
C15 O2 C11 C12 177.4(6) . . . . ?
C15 O2 C11 C10 -2.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.640
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1968193'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H16 Cl2 Cu N4 O3 S, C2 H6 O S'
_chemical_formula_sum            'C18 H22 Cl2 Cu N4 O4 S2'
_chemical_formula_weight         556.99
_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'
S S 0.1246 0.1234 '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        P21/c
_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                   9.6197(12)
_cell_length_b                   22.809(3)
_cell_length_c                   13.0632(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.446(6)
_cell_angle_gamma                90.00
_cell_volume                     2275.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.16
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26984
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.79
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4110
_reflns_number_total             4606
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.095
_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)+(0.0464P)²+0.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0842
_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 0.40001(3) 0.625197(10) 0.76400(2) 0.03249(9) Uani 1 1 d . . .
Cl1 Cl 0.10545(7) 0.59921(2) 0.64805(6) 0.04666(15) Uani 1 1 d . . .
Cl2 Cl 0.58933(7) 0.61452(2) 0.99391(5) 0.04310(14) Uani 1 1 d . . .
S1 S 0.42436(8) 0.49433(2) 0.79863(6) 0.04212(14) Uani 1 1 d . . .
S2 S 0.22329(9) 0.52569(2) 0.34403(6) 0.04796(15) Uani 1 1 d . . .
O1 O -0.0691(2) 0.71388(8) 0.99964(19) 0.0557(5) Uani 1 1 d . . .
O2 O 0.0504(3) 0.63318(7) 0.9720(2) 0.0590(5) Uani 1 1 d . . .
O3 O 0.4601(2) 0.54598(6) 0.74185(17) 0.0469(4) Uani 1 1 d . . .
O4 O 0.2829(3) 0.58027(7) 0.3173(2) 0.0601(5) Uani 1 1 d . . .
N1 N 0.5274(2) 0.65713(7) 0.68778(17) 0.0327(4) Uani 1 1 d . . .
N2 N 0.4443(2) 0.80180(7) 0.74723(17) 0.0363(4) Uani 1 1 d . . .
N3 N 0.3702(2) 0.71229(7) 0.77306(15) 0.0289(3) Uani 1 1 d . . .
N4 N 0.3502(2) 0.80544(7) 0.79254(17) 0.0357(4) Uani 1 1 d . . .
H4 H 0.3227 0.8380 0.8094 0.043 Uiso 1 1 d R . .
C1 C -0.0542(3) 0.65169(12) 1.0093(3) 0.0493(6) Uani 1 1 d . . .
H1A H -0.0004 0.6396 1.0973 0.059 Uiso 1 1 calc R . .
H1B H -0.1695 0.6340 0.9535 0.059 Uiso 1 1 calc R . .
C2 C 0.0184(3) 0.73112(10) 0.9520(2) 0.0390(5) Uani 1 1 d . . .
C3 C 0.0389(4) 0.78655(10) 0.9238(3) 0.0504(6) Uani 1 1 d . . .
H3 H -0.0076 0.8190 0.9364 0.060 Uiso 1 1 calc R . .
C4 C 0.1329(3) 0.79201(10) 0.8753(2) 0.0451(5) Uani 1 1 d . . .
H4A H 0.1487 0.8291 0.8543 0.054 Uiso 1 1 calc R . .
C5 C 0.2043(2) 0.74366(9) 0.85716(18) 0.0306(4) Uani 1 1 d . . .
C6 C 0.1836(3) 0.68750(9) 0.8892(2) 0.0359(4) Uani 1 1 d . . .
H6 H 0.2318 0.6547 0.8794 0.043 Uiso 1 1 calc R . .
C7 C 0.0893(3) 0.68309(9) 0.9355(2) 0.0355(4) Uani 1 1 d . . .
C8 C 0.3049(2) 0.75250(8) 0.80814(18) 0.0297(4) Uani 1 1 d . . .
C9 C 0.4531(2) 0.74496(8) 0.73672(19) 0.0301(4) Uani 1 1 d . . .
C10 C 0.5394(2) 0.71607(8) 0.68945(18) 0.0303(4) Uani 1 1 d . . .
C11 C 0.6237(3) 0.74542(10) 0.6489(2) 0.0389(5) Uani 1 1 d . . .
H11 H 0.6278 0.7862 0.6496 0.047 Uiso 1 1 calc R . .
C12 C 0.7019(3) 0.71284(11) 0.6073(2) 0.0460(5) Uani 1 1 d . . .
H12 H 0.7614 0.7314 0.5810 0.055 Uiso 1 1 calc R . .
C13 C 0.6906(3) 0.65268(12) 0.6052(2) 0.0478(6) Uani 1 1 d . . .
H13 H 0.7429 0.6300 0.5780 0.057 Uiso 1 1 calc R . .
C14 C 0.6001(3) 0.62638(10) 0.6444(2) 0.0424(5) Uani 1 1 d . . .
H14 H 0.5896 0.5858 0.6403 0.051 Uiso 1 1 calc R . .
C15 C 0.6319(4) 0.46305(14) 0.9124(3) 0.0691(8) Uani 1 1 d . . .
H15A H 0.6850 0.4538 0.8716 0.104 Uiso 1 1 calc R . .
H15B H 0.6194 0.4279 0.9465 0.104 Uiso 1 1 calc R . .
H15C H 0.7045 0.4904 0.9812 0.104 Uiso 1 1 calc R . .
C16 C 0.3389(4) 0.43912(12) 0.6777(4) 0.0705(8) Uani 1 1 d . . .
H16A H 0.2230 0.4499 0.6044 0.106 Uiso 1 1 calc R . .
H16B H 0.3347 0.4024 0.7116 0.106 Uiso 1 1 calc R . .
H16C H 0.4131 0.4354 0.6519 0.106 Uiso 1 1 calc R . .
C17 C 0.0719(7) 0.54805(14) 0.3698(5) 0.0993(14) Uani 1 1 d . . .
H17A H -0.0127 0.5739 0.3016 0.149 Uiso 1 1 calc R . .
H17B H 0.1323 0.5682 0.4508 0.149 Uiso 1 1 calc R . .
H17C H 0.0133 0.5143 0.3710 0.149 Uiso 1 1 calc R . .
C18 C 0.0765(6) 0.49080(17) 0.1957(3) 0.0967(13) Uani 1 1 d . . .
H18A H 0.1369 0.4787 0.1619 0.145 Uiso 1 1 calc R . .
H18B H -0.0158 0.5175 0.1365 0.145 Uiso 1 1 calc R . .
H18C H 0.0276 0.4571 0.2073 0.145 Uiso 1 1 calc R . .


_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 Cl1 2.3357(7) . ?
Cu1 Cl2 2.3969(7) . ?
Cu1 S1 3.0067(7) . ?
Cu1 O3 1.9715(15) . ?
Cu1 N1 2.1231(16) . ?
Cu1 N3 2.0207(16) . ?
S1 O3 1.5384(15) . ?
S1 C15 1.759(3) . ?
S1 C16 1.783(3) . ?
S2 O4 1.4981(17) . ?
S2 C17 1.758(3) . ?
S2 C18 1.748(3) . ?
O1 C1 1.424(3) . ?
O1 C2 1.373(3) . ?
O2 C1 1.423(3) . ?
O2 C7 1.371(3) . ?
N1 C10 1.348(3) . ?
N1 C14 1.336(3) . ?
N2 N4 1.352(3) . ?
N2 C9 1.312(3) . ?
N3 C8 1.340(2) . ?
N3 C9 1.370(2) . ?
N4 H4 0.8600 . ?
N4 C8 1.341(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.365(3) . ?
C2 C7 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.393(3) . ?
C5 C6 1.399(3) . ?
C5 C8 1.463(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(3) . ?
C9 C10 1.459(3) . ?
C10 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 118.99(2) . . ?
Cl1 Cu1 S1 78.37(2) . . ?
Cl2 Cu1 S1 77.31(2) . . ?
O3 Cu1 Cl1 91.19(5) . . ?
O3 Cu1 Cl2 91.35(6) . . ?
O3 Cu1 S1 27.03(4) . . ?
O3 Cu1 N1 86.62(6) . . ?
O3 Cu1 N3 166.98(6) . . ?
N1 Cu1 Cl1 126.98(5) . . ?
N1 Cu1 Cl2 114.02(5) . . ?
N1 Cu1 S1 113.38(5) . . ?
N3 Cu1 Cl1 97.36(5) . . ?
N3 Cu1 Cl2 93.05(5) . . ?
N3 Cu1 S1 165.45(5) . . ?
N3 Cu1 N1 80.39(6) . . ?
O3 S1 Cu1 35.62(6) . . ?
O3 S1 C15 104.26(12) . . ?
O3 S1 C16 103.38(13) . . ?
C15 S1 Cu1 118.31(11) . . ?
C15 S1 C16 97.88(17) . . ?
C16 S1 Cu1 128.04(12) . . ?
O4 S2 C17 106.42(13) . . ?
O4 S2 C18 106.62(15) . . ?
C18 S2 C17 98.0(2) . . ?
C2 O1 C1 105.65(17) . . ?
C7 O2 C1 105.81(18) . . ?
S1 O3 Cu1 117.35(9) . . ?
C10 N1 Cu1 113.73(13) . . ?
C14 N1 Cu1 128.27(14) . . ?
C14 N1 C10 117.95(17) . . ?
C9 N2 N4 102.08(16) . . ?
C8 N3 Cu1 143.65(13) . . ?
C8 N3 C9 103.82(16) . . ?
C9 N3 Cu1 112.42(12) . . ?
N2 N4 H4 123.9 . . ?
C8 N4 N2 112.18(16) . . ?
C8 N4 H4 123.9 . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
O2 C1 O1 108.58(19) . . ?
O2 C1 H1A 110.0 . . ?
O2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O1 C2 C7 110.0(2) . . ?
C3 C2 O1 128.1(2) . . ?
C3 C2 C7 121.9(2) . . ?
C2 C3 H3 121.7 . . ?
C2 C3 C4 116.6(2) . . ?
C4 C3 H3 121.7 . . ?
C3 C4 H4A 119.0 . . ?
C3 C4 C5 122.1(2) . . ?
C5 C4 H4A 119.0 . . ?
C4 C5 C6 119.95(19) . . ?
C4 C5 C8 119.41(19) . . ?
C6 C5 C8 120.62(17) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 116.97(19) . . ?
C7 C6 H6 121.5 . . ?
O2 C7 C2 109.90(18) . . ?
C6 C7 O2 127.62(19) . . ?
C6 C7 C2 122.5(2) . . ?
N3 C8 N4 107.50(17) . . ?
N3 C8 C5 128.89(17) . . ?
N4 C8 C5 123.60(17) . . ?
N2 C9 N3 114.43(17) . . ?
N2 C9 C10 125.44(18) . . ?
N3 C9 C10 120.13(17) . . ?
N1 C10 C9 113.09(16) . . ?
N1 C10 C11 122.76(19) . . ?
C11 C10 C9 124.15(19) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
N1 C14 C13 122.5(2) . . ?
N1 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

####################################################################### 
# 
# 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_aa_sq
_database_code_depnum_ccdc_archive 'CCDC 1968195'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 Cu2 N10 O10'
_chemical_formula_sum            'C30 H24 Cu2 N10 O11'
_chemical_formula_weight         827.69
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0710(6)
_cell_length_b                   33.288(2)
_cell_length_c                   26.7627(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.081(5)
_cell_angle_gamma                90
_cell_volume                     9710.6(9)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3990
_cell_measurement_theta_min      3.7290
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5039
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            109498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -6.00   1.00   55.00    --  -18.55 131.00 108.00   74
  2  ω    -92.00  54.00   1.00   55.00    --  -18.55   0.00  60.00  146
  3  ω     -3.00  88.00   1.00   55.00    --   18.86  57.00  30.00   91
  4  ω    -11.00  89.00   1.00   55.00    --   18.86  77.00  60.00  100
  5  ω    -20.00  61.00   1.00   55.00    --   18.86 -99.00 -90.00   81
  6  ω    -95.00 -48.00   1.00   55.00    --  -18.55 178.00 -60.00   47
  7  ω     -7.00  91.00   1.00   55.00    --   18.86  38.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0606822000
_diffrn_orient_matrix_UB_12      -0.0063213000
_diffrn_orient_matrix_UB_13      0.0010041000
_diffrn_orient_matrix_UB_21      0.0192636000
_diffrn_orient_matrix_UB_22      -0.0203518000
_diffrn_orient_matrix_UB_23      0.0004614000
_diffrn_orient_matrix_UB_31      0.0133224000
_diffrn_orient_matrix_UB_32      0.0005885000
_diffrn_orient_matrix_UB_33      0.0268935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8449
_reflns_number_total             17757
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         17757
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+68.2867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C84, O24, O23, C82, C81, C83, C78, C78, C80, C65, C66, C68, C69, O20, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C84 \\sim O24 \\sim O23 \\sim C82 \\sim C81 \\sim C83 \\sim C78 \\sim C78 \\sim
C80 \\sim C65 \\sim C66 \\sim C68 \\sim C69 \\sim O20 \\sim C56: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C84) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(O20) \\sim Ueq,
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C70) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C84(H84A,H84B)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C42(H42A,H42B), C56(H56A,H56B), C70(H70A,H70B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C37(H37), C38(H38), C41(H41), C43(H43), C44(H44),
 C45(H45), C46(H46), C51(H51), C52(H52), C55(H55), C57(H57), C58(H58), C59(H59),
  C60(H60), C65(H65), C66(H66), C69(H69), C71(H71), C72(H72), C73(H73),
 C74(H74), C79(H79), C83(H83), C80(H80)
4.d Fitted hexagon refined as free rotating group:
 C79(C78,C83,C82,C81,C80)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.00537(12) 0.67976(4) 0.76133(4) 0.0416(3) Uani 1 1 d . . . . .
Cu2 Cu 0.33432(11) 0.67694(4) 0.75235(4) 0.0407(3) Uani 1 1 d . . . . .
Cu3 Cu 0.56464(11) 0.51121(4) 0.76948(4) 0.0357(3) Uani 1 1 d . . . . .
Cu4 Cu 0.90509(11) 0.51194(4) 0.76047(4) 0.0366(3) Uani 1 1 d . . . . .
Cu5 Cu 0.87808(12) 0.65681(4) 0.23317(4) 0.0439(4) Uani 1 1 d . . . . .
Cu6 Cu 0.53862(12) 0.65631(4) 0.24297(5) 0.0450(4) Uani 1 1 d . . . . .
O1 O 0.7850(8) 0.6176(3) 0.9480(4) 0.087(3) Uani 1 1 d . . . . .
O2 O 0.7137(8) 0.6000(3) 0.8643(3) 0.079(3) Uani 1 1 d . . . . .
O3 O -0.4477(8) 0.5812(3) 0.5852(4) 0.078(3) Uani 1 1 d . . . . .
O4 O -0.3342(8) 0.6061(3) 0.5278(3) 0.093(3) Uani 1 1 d . . . . .
O5 O 0.4854(7) 0.7027(2) 0.7892(3) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.5511(10) 0.7638(3) 0.7929(5) 0.129(5) Uani 1 1 d . . . . .
O7 O 0.3645(9) 0.7508(3) 0.7597(4) 0.082(3) Uani 1 1 d . . . . .
O8 O -0.1569(6) 0.6970(2) 0.7165(3) 0.051(2) Uani 1 1 d . . . . .
O9 O -0.0392(9) 0.7479(3) 0.7192(4) 0.082(3) Uani 1 1 d . . . . .
O10 O -0.2079(10) 0.7459(3) 0.6646(5) 0.122(5) Uani 1 1 d . . . . .
O11 O 1.3512(7) 0.4341(3) 0.9489(4) 0.086(3) Uani 1 1 d . . . . .
O12 O 1.2842(8) 0.4252(3) 0.8638(3) 0.076(3) Uani 1 1 d . . . . .
O13 O 0.1174(8) 0.4316(3) 0.5869(4) 0.081(3) Uani 1 1 d . . . . .
O14 O 0.2245(8) 0.4631(3) 0.5303(3) 0.093(3) Uani 1 1 d . . . . .
O15 O 1.0556(6) 0.5339(2) 0.8018(2) 0.0447(18) Uani 1 1 d . . . . .
O16 O 1.1045(10) 0.5894(3) 0.8414(4) 0.112(4) Uani 1 1 d . . . . .
O17 O 0.9301(9) 0.5839(3) 0.7929(3) 0.073(3) Uani 1 1 d . . . . .
O18 O 0.4106(6) 0.5329(2) 0.7288(2) 0.0455(19) Uani 1 1 d . . . . .
O19 O 0.5294(7) 0.5843(2) 0.7514(3) 0.062(2) Uani 1 1 d . . . . .
O20 O 0.3382(10) 0.5927(3) 0.7226(4) 0.095(3) Uani 1 1 d . U . . .
O21 O 0.0943(11) 0.7393(4) 0.0519(5) 0.119(4) Uani 1 1 d . U . . .
O22 O 0.1667(11) 0.7466(3) 0.1414(4) 0.109(4) Uani 1 1 d . U . . .
O23 O 1.3466(11) 0.7285(4) 0.4098(5) 0.129(3) Uani 1 1 d . U . . .
O24 O 1.2410(12) 0.6940(4) 0.4683(5) 0.140(3) Uani 1 1 d . U . . .
O25 O 0.3857(7) 0.6374(2) 0.1994(3) 0.055(2) Uani 1 1 d . . . . .
O26 O 0.3296(11) 0.5834(3) 0.1575(4) 0.122(5) Uani 1 1 d . . . . .
O27 O 0.5052(9) 0.5856(3) 0.2074(3) 0.076(3) Uani 1 1 d . . . . .
O29 O 0.9021(8) 0.5839(3) 0.2507(3) 0.066(2) Uani 1 1 d . . . . .
O30 O 1.0305(7) 0.6319(2) 0.2718(3) 0.057(2) Uani 1 1 d . . . . .
O174 O 1.0923(10) 0.5711(3) 0.2816(4) 0.107(4) Uani 1 1 d . . . . .
N1 N -0.0780(8) 0.6932(3) 0.8239(3) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.1443(7) 0.6773(3) 0.8113(3) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.2264(8) 0.6721(3) 0.8930(3) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.2652(8) 0.6669(2) 0.8138(3) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.4033(8) 0.6773(3) 0.6870(3) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.1807(8) 0.6661(3) 0.7041(3) 0.044(2) Uani 1 1 d . . . . .
N7 N 0.1008(8) 0.6455(3) 0.6267(3) 0.046(2) Uani 1 1 d . . . . .
N8 N 0.0623(7) 0.6559(2) 0.7051(3) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.4679(11) 0.7400(4) 0.7816(4) 0.071(3) Uani 1 1 d . . . . .
N10 N -0.1347(10) 0.7327(3) 0.7004(4) 0.066(3) Uani 1 1 d . . . . .
N11 N 0.4934(7) 0.5171(3) 0.8338(3) 0.039(2) Uani 1 1 d . . . . .
N12 N 0.7166(7) 0.5051(3) 0.8186(3) 0.038(2) Uani 1 1 d . . . . .
N13 N 0.7981(8) 0.4945(3) 0.8989(3) 0.041(2) Uani 1 1 d . . . . .
N14 N 0.8370(7) 0.4951(2) 0.8200(3) 0.036(2) Uani 1 1 d . . . . .
N15 N 0.9750(8) 0.5195(3) 0.6961(3) 0.046(2) Uani 1 1 d . . . . .
N16 N 0.7543(8) 0.5041(3) 0.7111(3) 0.038(2) Uani 1 1 d . . . . .
N17 N 0.6724(8) 0.4905(3) 0.6316(3) 0.040(2) Uani 1 1 d . . . . .
N18 N 0.6342(8) 0.4941(2) 0.7106(3) 0.036(2) Uani 1 1 d . . . . .
N19 N 1.0306(11) 0.5701(3) 0.8120(4) 0.061(3) Uani 1 1 d . . . . .
N20 N 0.4295(9) 0.5708(3) 0.7337(3) 0.053(3) Uani 1 1 d . . . . .
N21 N 0.9471(8) 0.6535(3) 0.1679(3) 0.043(2) Uani 1 1 d . . . . .
N22 N 0.7266(8) 0.6657(3) 0.1848(3) 0.043(2) Uani 1 1 d . . . . .
N23 N 0.6452(9) 0.6809(3) 0.1048(3) 0.049(2) Uani 1 1 d . . . . .
N24 N 0.6083(8) 0.6760(3) 0.1844(3) 0.046(2) Uani 1 1 d . . . . .
N25 N 0.4699(9) 0.6452(3) 0.3067(3) 0.051(2) Uani 1 1 d . . . . .
N26 N 0.6940(8) 0.6605(3) 0.2927(3) 0.043(2) Uani 1 1 d . . . . .
N27 N 0.7756(9) 0.6680(3) 0.3739(3) 0.052(3) Uani 1 1 d . . . . .
N28 N 0.8122(9) 0.6703(3) 0.2934(3) 0.048(2) Uani 1 1 d . . . . .
N29 N 0.4052(10) 0.6007(3) 0.1880(4) 0.057(3) Uani 1 1 d . . . . .
N30 N 1.0079(11) 0.5943(3) 0.2679(4) 0.063(3) Uani 1 1 d . . . . .
C1 C -0.1938(10) 0.7041(4) 0.8257(5) 0.061(3) Uani 1 1 d . . . . .
H1 H -0.251254 0.705525 0.795937 0.073 Uiso 1 1 calc R . . . .
C2 C -0.2284(13) 0.7132(4) 0.8716(5) 0.078(4) Uani 1 1 d . . . . .
H2 H -0.309736 0.719299 0.873021 0.093 Uiso 1 1 calc R . . . .
C3 C -0.1419(12) 0.7131(4) 0.9150(5) 0.070(4) Uani 1 1 d . . . . .
H3 H -0.162883 0.721243 0.945583 0.084 Uiso 1 1 calc R . . . .
C4 C -0.0239(11) 0.7009(4) 0.9133(4) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.034127 0.698953 0.942895 0.065 Uiso 1 1 calc R . . . .
C5 C 0.0064(10) 0.6916(3) 0.8670(4) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.1266(11) 0.6798(3) 0.8593(4) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.3106(9) 0.6640(3) 0.8635(3) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.4389(9) 0.6528(3) 0.8860(4) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.4801(10) 0.6618(4) 0.9361(4) 0.067(4) Uani 1 1 d . . . . .
H9 H 0.428244 0.675496 0.954130 0.081 Uiso 1 1 calc R . . . .
C10 C 0.5983(13) 0.6511(5) 0.9611(5) 0.085(5) Uani 1 1 d . . . . .
H10 H 0.626144 0.657528 0.994984 0.102 Uiso 1 1 calc R . . . .
C11 C 0.6672(11) 0.6314(4) 0.9339(5) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.6245(10) 0.6209(3) 0.8829(5) 0.049(3) Uani 1 1 d . . . . .
C13 C 0.5122(10) 0.6310(3) 0.8582(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.484847 0.623859 0.824523 0.056 Uiso 1 1 calc R . . . .
C14 C 0.8199(10) 0.6007(4) 0.9042(6) 0.070(4) Uani 1 1 d . . . . .
H14A H 0.850477 0.573596 0.911417 0.085 Uiso 1 1 calc R . . . .
H14B H 0.884475 0.616611 0.893835 0.085 Uiso 1 1 calc R . . . .
C15 C 0.5171(11) 0.6859(4) 0.6814(4) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.576212 0.690697 0.709995 0.067 Uiso 1 1 calc R . . . .
C16 C 0.5493(11) 0.6880(4) 0.6351(5) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.629717 0.694298 0.632390 0.076 Uiso 1 1 calc R . . . .
C17 C 0.4666(12) 0.6809(4) 0.5926(5) 0.065(4) Uani 1 1 d . . . . .
H17 H 0.488513 0.682905 0.560707 0.078 Uiso 1 1 calc R . . . .
C18 C 0.3481(12) 0.6707(4) 0.5979(4) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.289099 0.665145 0.569511 0.073 Uiso 1 1 calc R . . . .
C19 C 0.3189(10) 0.6690(3) 0.6461(4) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.1997(10) 0.6601(3) 0.6573(4) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.0173(10) 0.6436(3) 0.6580(4) 0.043(3) Uani 1 1 d . . . . .
C22 C -0.1059(10) 0.6283(3) 0.6413(4) 0.043(3) Uani 1 1 d . . . . .
C23 C -0.1755(11) 0.6129(3) 0.6754(4) 0.052(3) Uani 1 1 d . . . . .
H23 H -0.142127 0.612816 0.709806 0.062 Uiso 1 1 calc R . . . .
C24 C -0.2930(10) 0.5975(3) 0.6602(5) 0.053(3) Uani 1 1 d . . . . .
H24 H -0.340106 0.588981 0.683713 0.063 Uiso 1 1 calc R . . . .
C25 C -0.3361(12) 0.5954(3) 0.6094(5) 0.057(3) Uani 1 1 d . . . . .
C26 C -0.2680(11) 0.6104(4) 0.5763(4) 0.058(3) Uani 1 1 d . . . . .
C27 C -0.1550(10) 0.6267(3) 0.5903(4) 0.053(3) Uani 1 1 d . . . . .
H27 H -0.111704 0.636533 0.566182 0.064 Uiso 1 1 calc R . . . .
C28 C -0.4320(14) 0.5797(6) 0.5340(6) 0.122(7) Uani 1 1 d . . . . .
H28A H -0.507043 0.587854 0.511974 0.146 Uiso 1 1 calc R . . . .
H28B H -0.412631 0.552464 0.525099 0.146 Uiso 1 1 calc R . . . .
C29 C 0.3796(10) 0.5268(3) 0.8385(4) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.320564 0.529190 0.809285 0.062 Uiso 1 1 calc R . . . .
C30 C 0.3460(12) 0.5335(4) 0.8845(4) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.264915 0.539697 0.886290 0.074 Uiso 1 1 calc R . . . .
C31 C 0.4306(11) 0.5311(4) 0.9276(4) 0.056(3) Uani 1 1 d . . . . .
H31 H 0.409511 0.536328 0.959061 0.068 Uiso 1 1 calc R . . . .
C32 C 0.5488(10) 0.5207(3) 0.9234(4) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.608758 0.518456 0.952294 0.061 Uiso 1 1 calc R . . . .
C33 C 0.5774(9) 0.5136(3) 0.8764(3) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.6986(9) 0.5042(3) 0.8657(3) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.8818(9) 0.4882(3) 0.8692(3) 0.034(2) Uani 1 1 d . . . . .
C36 C 1.0056(9) 0.4743(3) 0.8898(4) 0.040(3) Uani 1 1 d . . . . .
C37 C 1.0486(10) 0.4794(4) 0.9415(4) 0.059(4) Uani 1 1 d . . . . .
H37 H 0.997361 0.491382 0.961258 0.071 Uiso 1 1 calc R . . . .
C38 C 1.1632(12) 0.4674(5) 0.9644(4) 0.076(4) Uani 1 1 d . . . . .
H38 H 1.190986 0.472019 0.998727 0.091 Uiso 1 1 calc R . . . .
C39 C 1.2351(11) 0.4487(4) 0.9354(5) 0.060(3) Uani 1 1 d . . . . .
C40 C 1.1948(11) 0.4435(3) 0.8846(4) 0.050(3) Uani 1 1 d . . . . .
C41 C 1.0803(9) 0.4562(3) 0.8601(4) 0.040(3) Uani 1 1 d . . . . .
H41 H 1.054981 0.452642 0.825402 0.048 Uiso 1 1 calc R . . . .
C42 C 1.3872(12) 0.4221(4) 0.9033(6) 0.077(4) Uani 1 1 d . . . . .
H42A H 1.416716 0.394661 0.906067 0.093 Uiso 1 1 calc R . . . .
H42B H 1.452855 0.439283 0.896075 0.093 Uiso 1 1 calc R . . . .
C43 C 1.0888(10) 0.5302(4) 0.6923(4) 0.049(3) Uani 1 1 d . . . . .
H43 H 1.145815 0.534407 0.721702 0.059 Uiso 1 1 calc R . . . .
C44 C 1.1238(11) 0.5350(4) 0.6464(4) 0.058(3) Uani 1 1 d . . . . .
H44 H 1.204043 0.542179 0.644581 0.070 Uiso 1 1 calc R . . . .
C45 C 1.0400(12) 0.5293(4) 0.6032(4) 0.063(4) Uani 1 1 d . . . . .
H45 H 1.062268 0.532938 0.571618 0.076 Uiso 1 1 calc R . . . .
C46 C 0.9238(11) 0.5182(3) 0.6068(4) 0.052(3) Uani 1 1 d . . . . .
H46 H 0.866043 0.514234 0.577532 0.062 Uiso 1 1 calc R . . . .
C47 C 0.8917(9) 0.5127(3) 0.6536(3) 0.038(2) Uani 1 1 d . . . . .
C48 C 0.7722(9) 0.5019(3) 0.6633(4) 0.035(2) Uani 1 1 d . . . . .
C49 C 0.5887(9) 0.4858(3) 0.6619(3) 0.035(2) Uani 1 1 d . . . . .
C50 C 0.4618(9) 0.4718(3) 0.6446(4) 0.037(2) Uani 1 1 d . . . . .
C51 C 0.3991(11) 0.4537(3) 0.6767(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.436024 0.450670 0.710447 0.061 Uiso 1 1 calc R . . . .
C52 C 0.2776(12) 0.4388(4) 0.6609(5) 0.061(3) Uani 1 1 d . . . . .
H52 H 0.233773 0.426461 0.683266 0.073 Uiso 1 1 calc R . . . .
C53 C 0.2306(11) 0.4438(4) 0.6112(5) 0.060(3) Uani 1 1 d . . . . .
C54 C 0.2953(12) 0.4619(4) 0.5784(4) 0.062(4) Uani 1 1 d . . . . .
C55 C 0.4106(11) 0.4766(3) 0.5933(4) 0.053(3) Uani 1 1 d . . . . .
H55 H 0.453042 0.489277 0.570684 0.064 Uiso 1 1 calc R . . . .
C56 C 0.1252(15) 0.4362(6) 0.5356(6) 0.109(6) Uani 1 1 d . U . . .
H56A H 0.048587 0.446907 0.517386 0.131 Uiso 1 1 calc R . . . .
H56B H 0.139137 0.410263 0.521148 0.131 Uiso 1 1 calc R . . . .
C57 C 1.0610(12) 0.6444(4) 0.1637(5) 0.060(3) Uani 1 1 d . . . . .
H57 H 1.119277 0.640583 0.192859 0.073 Uiso 1 1 calc R . . . .
C58 C 1.0944(13) 0.6406(4) 0.1174(5) 0.075(4) Uani 1 1 d . . . . .
H58 H 1.175167 0.634448 0.114989 0.090 Uiso 1 1 calc R . . . .
C59 C 1.0083(14) 0.6459(4) 0.0739(5) 0.073(4) Uani 1 1 d . . . . .
H59 H 1.029623 0.642780 0.042019 0.087 Uiso 1 1 calc R . . . .
C60 C 0.8920(13) 0.6558(4) 0.0786(4) 0.062(3) Uani 1 1 d . . . . .
H60 H 0.831955 0.659726 0.049990 0.074 Uiso 1 1 calc R . . . .
C61 C 0.8652(10) 0.6599(3) 0.1258(4) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.7444(10) 0.6686(3) 0.1370(4) 0.039(3) Uani 1 1 d . . . . .
C63 C 0.5613(12) 0.6854(3) 0.1348(4) 0.050(3) Uani 1 1 d . . . . .
C64 C 0.4358(11) 0.6993(4) 0.1148(4) 0.053(3) Uani 1 1 d . . . . .
C65 C 0.3935(14) 0.6939(5) 0.0635(6) 0.095(4) Uani 1 1 d . U . . .
H65 H 0.445529 0.681294 0.044709 0.114 Uiso 1 1 calc R . . . .
C66 C 0.2805(15) 0.7058(5) 0.0383(6) 0.099(4) Uani 1 1 d . U . . .
H66 H 0.252382 0.701282 0.003927 0.119 Uiso 1 1 calc R . . . .
C67 C 0.2147(12) 0.7250(4) 0.0693(6) 0.074(4) Uani 1 1 d . . . . .
C68 C 0.2475(14) 0.7299(4) 0.1186(6) 0.073(3) Uani 1 1 d . U . . .
C69 C 0.3662(12) 0.7158(4) 0.1443(5) 0.062(3) Uani 1 1 d . U . . .
H69 H 0.391296 0.718181 0.179232 0.074 Uiso 1 1 calc R . . . .
C70 C 0.0640(13) 0.7521(4) 0.0959(6) 0.081(4) Uani 1 1 d . U . . .
H70A H -0.007648 0.737362 0.102037 0.097 Uiso 1 1 calc R . . . .
H70B H 0.042210 0.780281 0.092778 0.097 Uiso 1 1 calc R . . . .
C71 C 0.3576(12) 0.6326(4) 0.3098(5) 0.062(3) Uani 1 1 d . . . . .
H71 H 0.299790 0.629776 0.280302 0.074 Uiso 1 1 calc R . . . .
C72 C 0.3254(12) 0.6237(4) 0.3560(6) 0.072(4) Uani 1 1 d . . . . .
H72 H 0.245497 0.616500 0.358455 0.087 Uiso 1 1 calc R . . . .
C73 C 0.4158(14) 0.6258(4) 0.3983(5) 0.069(4) Uani 1 1 d . . . . .
H73 H 0.396982 0.618574 0.429585 0.083 Uiso 1 1 calc R . . . .
C74 C 0.5284(14) 0.6378(4) 0.3959(5) 0.069(4) Uani 1 1 d . . . . .
H74 H 0.587399 0.639533 0.425168 0.083 Uiso 1 1 calc R . . . .
C75 C 0.5574(12) 0.6477(3) 0.3490(4) 0.050(3) Uani 1 1 d . . . . .
C76 C 0.6784(11) 0.6592(3) 0.3396(4) 0.049(3) Uani 1 1 d . . . . .
C77 C 0.8600(11) 0.6755(3) 0.3431(4) 0.048(3) Uani 1 1 d . . . . .
C79 C 1.0544(9) 0.7089(3) 0.3296(3) 0.071(4) Uani 1 1 d . . . . .
H79 H 1.019746 0.713648 0.295928 0.085 Uiso 1 1 calc R . . . .
C78 C 0.9877(7) 0.6887(3) 0.3613(4) 0.070(3) Uani 1 1 d G U . . .
C83 C 1.0395(10) 0.6816(3) 0.4116(3) 0.095(3) Uani 1 1 d G U . . .
H83 H 0.994851 0.668094 0.432801 0.114 Uiso 1 1 calc R . . . .
C82 C 1.1581(10) 0.6946(3) 0.4304(3) 0.111(3) Uani 1 1 d G U . . .
C81 C 1.2248(7) 0.7148(3) 0.3987(5) 0.117(3) Uani 1 1 d G U . . .
C80 C 1.1730(9) 0.7219(3) 0.3484(4) 0.113(4) Uani 1 1 d G U . . .
H80 H 1.217657 0.735381 0.327198 0.136 Uiso 1 1 calc R . . . .
C84 C 1.3392(18) 0.7167(6) 0.4522(8) 0.130(4) Uani 1 1 d . U . . .
H84A H 1.348809 0.740542 0.472629 0.156 Uiso 1 1 d R . . . .
H84B H 1.411669 0.700802 0.462459 0.156 Uiso 1 1 d R . . . .


_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 O8 1.969(7) . ?
Cu1 O9 2.532(9) . ?
Cu1 N1 2.030(9) . ?
Cu1 N2 1.941(8) . ?
Cu1 N8 1.963(8) . ?
Cu1 N10 2.645(11) . ?
Cu2 O5 1.982(7) . ?
Cu2 O7 2.485(9) . ?
Cu2 N4 1.961(8) . ?
Cu2 N5 2.027(8) . ?
Cu2 N6 1.980(8) . ?
Cu2 N9 2.607(12) . ?
Cu3 O18 1.992(6) . ?
Cu3 O19 2.499(8) . ?
Cu3 N11 2.026(8) . ?
Cu3 N12 1.956(7) . ?
Cu3 N18 1.954(8) . ?
Cu3 N20 2.566(9) . ?
Cu4 O15 1.973(7) . ?
Cu4 O17 2.547(9) . ?
Cu4 N14 1.960(8) . ?
Cu4 N15 2.024(9) . ?
Cu4 N16 1.956(8) . ?
Cu4 N19 2.629(10) . ?
Cu5 O29 2.479(9) . ?
Cu5 O30 1.999(7) . ?
Cu5 N21 2.027(9) . ?
Cu5 N22 1.955(8) . ?
Cu5 N28 1.935(9) . ?
Cu5 N30 2.606(10) . ?
Cu6 O25 1.983(7) . ?
Cu6 O27 2.542(9) . ?
Cu6 N24 1.976(9) . ?
Cu6 N25 2.019(9) . ?
Cu6 N26 1.988(8) . ?
Cu6 N29 2.648(11) . ?
O1 C11 1.372(13) . ?
O1 C14 1.412(15) . ?
O2 C12 1.370(13) . ?
O2 C14 1.443(13) . ?
O3 C25 1.374(14) . ?
O3 C28 1.410(17) . ?
O4 C26 1.382(12) . ?
O4 C28 1.427(17) . ?
O5 N9 1.268(12) . ?
O6 N9 1.214(13) . ?
O7 N9 1.244(12) . ?
O8 N10 1.302(12) . ?
O9 N10 1.201(12) . ?
O10 N10 1.224(12) . ?
O11 C39 1.362(13) . ?
O11 C42 1.407(16) . ?
O12 C40 1.361(13) . ?
O12 C42 1.416(14) . ?
O13 C53 1.368(14) . ?
O13 C56 1.399(17) . ?
O14 C54 1.385(12) . ?
O14 C56 1.445(18) . ?
O15 N19 1.277(11) . ?
O16 N19 1.215(11) . ?
O17 N19 1.229(12) . ?
O18 N20 1.280(11) . ?
O19 N20 1.212(11) . ?
O20 N20 1.239(12) . ?
O21 C67 1.416(15) . ?
O21 C70 1.349(16) . ?
O22 C68 1.294(16) . ?
O22 C70 1.523(15) . ?
O23 C81 1.406(14) . ?
O23 C84 1.22(2) . ?
O24 C82 1.244(12) . ?
O24 C84 1.45(2) . ?
O25 N29 1.285(12) . ?
O26 N29 1.208(12) . ?
O27 N29 1.244(11) . ?
O29 N30 1.231(12) . ?
O30 N30 1.277(12) . ?
O174 N30 1.217(12) . ?
N1 C1 1.342(13) . ?
N1 C5 1.352(12) . ?
N2 N4 1.372(10) . ?
N2 C6 1.335(12) . ?
N3 C6 1.324(12) . ?
N3 C7 1.349(12) . ?
N4 C7 1.339(11) . ?
N5 C15 1.327(13) . ?
N5 C19 1.339(12) . ?
N6 N8 1.359(11) . ?
N6 C20 1.320(12) . ?
N7 C20 1.341(12) . ?
N7 C21 1.353(13) . ?
N8 C21 1.335(12) . ?
N11 C29 1.327(12) . ?
N11 C33 1.343(11) . ?
N12 N14 1.367(10) . ?
N12 C34 1.310(11) . ?
N13 C34 1.329(11) . ?
N13 C35 1.339(12) . ?
N14 C35 1.343(11) . ?
N15 C43 1.329(13) . ?
N15 C47 1.353(12) . ?
N16 N18 1.369(10) . ?
N16 C48 1.332(11) . ?
N17 C48 1.324(11) . ?
N17 C49 1.343(12) . ?
N18 C49 1.343(11) . ?
N21 C57 1.321(14) . ?
N21 C61 1.335(12) . ?
N22 N24 1.351(11) . ?
N22 C62 1.330(12) . ?
N23 C62 1.337(12) . ?
N23 C63 1.338(14) . ?
N24 C63 1.374(12) . ?
N25 C71 1.328(14) . ?
N25 C75 1.357(13) . ?
N26 N28 1.344(11) . ?
N26 C76 1.298(12) . ?
N27 C76 1.318(13) . ?
N27 C77 1.374(14) . ?
N28 C77 1.352(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(14) . ?
C5 C6 1.435(15) . ?
C7 C8 1.490(14) . ?
C8 C9 1.372(14) . ?
C8 C13 1.397(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.317(17) . ?
C11 C12 1.409(15) . ?
C12 C13 1.345(14) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.349(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(15) . ?
C19 C20 1.434(14) . ?
C21 C22 1.452(14) . ?
C22 C23 1.392(15) . ?
C22 C27 1.378(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(16) . ?
C25 C26 1.355(16) . ?
C26 C27 1.355(15) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.366(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.354(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(13) . ?
C33 C34 1.454(13) . ?
C35 C36 1.461(13) . ?
C36 C37 1.392(13) . ?
C36 C41 1.382(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.368(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.356(17) . ?
C39 C40 1.367(15) . ?
C40 C41 1.387(14) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C44 1.359(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.363(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.358(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(13) . ?
C47 C48 1.438(13) . ?
C49 C50 1.475(13) . ?
C50 C51 1.338(14) . ?
C50 C55 1.400(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.426(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.351(16) . ?
C53 C54 1.366(17) . ?
C54 C55 1.361(16) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57 0.9300 . ?
C57 C58 1.361(16) . ?
C58 H58 0.9300 . ?
C58 C59 1.381(17) . ?
C59 H59 0.9300 . ?
C59 C60 1.356(16) . ?
C60 H60 0.9300 . ?
C60 C61 1.354(15) . ?
C61 C62 1.450(14) . ?
C63 C64 1.474(16) . ?
C64 C65 1.382(16) . ?
C64 C69 1.316(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.371(19) . ?
C66 H66 0.9300 . ?
C66 C67 1.36(2) . ?
C67 C68 1.317(18) . ?
C68 C69 1.450(18) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71 0.9300 . ?
C71 C72 1.377(16) . ?
C72 H72 0.9300 . ?
C72 C73 1.375(17) . ?
C73 H73 0.9300 . ?
C73 C74 1.321(17) . ?
C74 H74 0.9300 . ?
C74 C75 1.389(16) . ?
C75 C76 1.456(16) . ?
C77 C78 1.479(13) . ?
C79 H79 0.9300 . ?
C79 C78 1.3900 . ?
C79 C80 1.3900 . ?
C78 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C82 1.3900 . ?
C82 C81 1.3900 . ?
C81 C80 1.3900 . ?
C81 C84 1.74(2) . ?
C80 H80 0.9300 . ?
C84 H84A 0.9599 . ?
C84 H84B 0.9602 . ?

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
O8 Cu1 O9 54.8(3) . . ?
O8 Cu1 N1 91.2(3) . . ?
O8 Cu1 N10 28.2(3) . . ?
O9 Cu1 N10 26.7(3) . . ?
N1 Cu1 O9 96.9(3) . . ?
N1 Cu1 N10 96.4(4) . . ?
N2 Cu1 O8 165.0(3) . . ?
N2 Cu1 O9 112.8(3) . . ?
N2 Cu1 N1 81.6(3) . . ?
N2 Cu1 N8 96.7(3) . . ?
N2 Cu1 N10 139.3(4) . . ?
N8 Cu1 O8 92.8(3) . . ?
N8 Cu1 O9 93.9(3) . . ?
N8 Cu1 N1 168.8(4) . . ?
N8 Cu1 N10 92.0(3) . . ?
O5 Cu2 O7 56.1(3) . . ?
O5 Cu2 N5 90.8(3) . . ?
O5 Cu2 N9 28.1(3) . . ?
O7 Cu2 N9 28.1(3) . . ?
N4 Cu2 O5 94.3(3) . . ?
N4 Cu2 O7 99.7(3) . . ?
N4 Cu2 N5 170.5(3) . . ?
N4 Cu2 N6 95.7(4) . . ?
N4 Cu2 N9 99.7(3) . . ?
N5 Cu2 O7 89.8(3) . . ?
N5 Cu2 N9 88.5(4) . . ?
N6 Cu2 O5 163.2(3) . . ?
N6 Cu2 O7 108.7(3) . . ?
N6 Cu2 N5 81.3(4) . . ?
N6 Cu2 N9 136.1(4) . . ?
O18 Cu3 O19 56.7(3) . . ?
O18 Cu3 N11 90.4(3) . . ?
O18 Cu3 N20 29.3(3) . . ?
O19 Cu3 N20 27.6(3) . . ?
N11 Cu3 O19 90.0(3) . . ?
N11 Cu3 N20 87.4(3) . . ?
N12 Cu3 O18 163.5(3) . . ?
N12 Cu3 O19 108.6(3) . . ?
N12 Cu3 N11 81.7(3) . . ?
N12 Cu3 N20 135.1(4) . . ?
N18 Cu3 O18 94.9(3) . . ?
N18 Cu3 O19 101.4(3) . . ?
N18 Cu3 N11 168.5(3) . . ?
N18 Cu3 N12 95.6(3) . . ?
N18 Cu3 N20 102.2(3) . . ?
O15 Cu4 O17 55.2(3) . . ?
O15 Cu4 N15 91.2(3) . . ?
O15 Cu4 N19 27.8(3) . . ?
O17 Cu4 N19 27.4(3) . . ?
N14 Cu4 O15 93.3(3) . . ?
N14 Cu4 O17 91.5(3) . . ?
N14 Cu4 N15 170.5(4) . . ?
N14 Cu4 N19 91.6(3) . . ?
N15 Cu4 O17 98.0(3) . . ?
N15 Cu4 N19 96.3(4) . . ?
N16 Cu4 O15 164.9(3) . . ?
N16 Cu4 O17 112.6(3) . . ?
N16 Cu4 N14 96.1(3) . . ?
N16 Cu4 N15 81.4(3) . . ?
N16 Cu4 N19 139.7(4) . . ?
O29 Cu5 N30 27.9(3) . . ?
O30 Cu5 O29 56.1(3) . . ?
O30 Cu5 N21 90.6(3) . . ?
O30 Cu5 N30 28.5(3) . . ?
N21 Cu5 O29 93.7(3) . . ?
N21 Cu5 N30 89.7(3) . . ?
N22 Cu5 O29 109.0(3) . . ?
N22 Cu5 O30 162.8(3) . . ?
N22 Cu5 N21 81.2(3) . . ?
N22 Cu5 N30 135.5(4) . . ?
N28 Cu5 O29 96.5(3) . . ?
N28 Cu5 O30 94.1(3) . . ?
N28 Cu5 N21 169.7(4) . . ?
N28 Cu5 N22 96.4(4) . . ?
N28 Cu5 N30 98.8(3) . . ?
O25 Cu6 O27 55.4(3) . . ?
O25 Cu6 N25 91.6(4) . . ?
O25 Cu6 N26 165.0(4) . . ?
O25 Cu6 N29 27.8(3) . . ?
O27 Cu6 N29 27.6(3) . . ?
N24 Cu6 O25 92.9(3) . . ?
N24 Cu6 O27 93.6(3) . . ?
N24 Cu6 N25 171.0(4) . . ?
N24 Cu6 N26 95.5(4) . . ?
N24 Cu6 N29 92.8(3) . . ?
N25 Cu6 O27 95.4(3) . . ?
N25 Cu6 N29 94.9(4) . . ?
N26 Cu6 O27 111.6(3) . . ?
N26 Cu6 N25 81.8(4) . . ?
N26 Cu6 N29 139.0(3) . . ?
C11 O1 C14 107.0(9) . . ?
C12 O2 C14 105.6(9) . . ?
C25 O3 C28 102.6(11) . . ?
C26 O4 C28 104.1(11) . . ?
N9 O5 Cu2 104.5(7) . . ?
N9 O7 Cu2 81.4(7) . . ?
N10 O8 Cu1 106.1(7) . . ?
N10 O9 Cu1 81.9(7) . . ?
C39 O11 C42 105.5(9) . . ?
C40 O12 C42 106.0(10) . . ?
C53 O13 C56 102.9(12) . . ?
C54 O14 C56 101.8(11) . . ?
N19 O15 Cu4 106.1(7) . . ?
N19 O17 Cu4 80.0(7) . . ?
N20 O18 Cu3 101.0(6) . . ?
N20 O19 Cu3 79.2(6) . . ?
C70 O21 C67 100.5(12) . . ?
C68 O22 C70 99.0(12) . . ?
C84 O23 C81 82.6(15) . . ?
C82 O24 C84 103.4(14) . . ?
N29 O25 Cu6 106.3(7) . . ?
N29 O27 Cu6 80.9(7) . . ?
N30 O29 Cu5 81.8(7) . . ?
N30 O30 Cu5 103.2(7) . . ?
C1 N1 Cu1 127.5(7) . . ?
C1 N1 C5 120.1(10) . . ?
C5 N1 Cu1 112.4(7) . . ?
N4 N2 Cu1 138.8(6) . . ?
C6 N2 Cu1 114.1(7) . . ?
C6 N2 N4 106.0(8) . . ?
C6 N3 C7 102.8(9) . . ?
N2 N4 Cu2 115.9(6) . . ?
C7 N4 Cu2 135.4(7) . . ?
C7 N4 N2 105.1(8) . . ?
C15 N5 Cu2 127.5(7) . . ?
C15 N5 C19 119.5(9) . . ?
C19 N5 Cu2 113.0(7) . . ?
N8 N6 Cu2 139.0(6) . . ?
C20 N6 Cu2 112.6(8) . . ?
C20 N6 N8 107.1(8) . . ?
C20 N7 C21 102.2(8) . . ?
N6 N8 Cu1 114.4(6) . . ?
C21 N8 Cu1 135.9(7) . . ?
C21 N8 N6 105.1(8) . . ?
O5 N9 Cu2 47.4(5) . . ?
O6 N9 Cu2 165.3(10) . . ?
O6 N9 O5 120.8(12) . . ?
O6 N9 O7 121.6(13) . . ?
O7 N9 Cu2 70.5(7) . . ?
O7 N9 O5 117.5(11) . . ?
O8 N10 Cu1 45.7(5) . . ?
O9 N10 Cu1 71.4(7) . . ?
O9 N10 O8 116.7(10) . . ?
O9 N10 O10 126.1(12) . . ?
O10 N10 Cu1 159.3(9) . . ?
O10 N10 O8 116.8(11) . . ?
C29 N11 Cu3 128.3(7) . . ?
C29 N11 C33 118.0(9) . . ?
C33 N11 Cu3 113.4(6) . . ?
N14 N12 Cu3 139.8(6) . . ?
C34 N12 Cu3 113.0(7) . . ?
C34 N12 N14 106.2(7) . . ?
C34 N13 C35 102.7(8) . . ?
N12 N14 Cu4 114.8(6) . . ?
C35 N14 Cu4 135.8(7) . . ?
C35 N14 N12 105.1(7) . . ?
C43 N15 Cu4 127.4(7) . . ?
C43 N15 C47 119.7(9) . . ?
C47 N15 Cu4 112.9(7) . . ?
N18 N16 Cu4 138.8(6) . . ?
C48 N16 Cu4 113.8(7) . . ?
C48 N16 N18 106.5(7) . . ?
C48 N17 C49 103.5(8) . . ?
N16 N18 Cu3 116.1(5) . . ?
C49 N18 Cu3 135.2(7) . . ?
C49 N18 N16 104.9(8) . . ?
O15 N19 Cu4 46.1(5) . . ?
O16 N19 Cu4 164.4(9) . . ?
O16 N19 O15 119.3(11) . . ?
O16 N19 O17 122.1(12) . . ?
O17 N19 Cu4 72.6(6) . . ?
O17 N19 O15 118.6(10) . . ?
O18 N20 Cu3 49.6(4) . . ?
O19 N20 Cu3 73.1(6) . . ?
O19 N20 O18 121.9(9) . . ?
O19 N20 O20 121.6(11) . . ?
O20 N20 Cu3 160.4(9) . . ?
O20 N20 O18 116.3(10) . . ?
C57 N21 Cu5 126.6(7) . . ?
C57 N21 C61 118.8(10) . . ?
C61 N21 Cu5 114.6(7) . . ?
N24 N22 Cu5 139.5(6) . . ?
C62 N22 Cu5 113.1(7) . . ?
C62 N22 N24 106.4(8) . . ?
C62 N23 C63 103.0(9) . . ?
N22 N24 Cu6 115.0(6) . . ?
N22 N24 C63 105.5(9) . . ?
C63 N24 Cu6 135.0(8) . . ?
C71 N25 Cu6 127.3(8) . . ?
C71 N25 C75 120.4(10) . . ?
C75 N25 Cu6 111.9(8) . . ?
N28 N26 Cu6 138.8(6) . . ?
C76 N26 Cu6 113.5(8) . . ?
C76 N26 N28 106.8(9) . . ?
C76 N27 C77 100.4(9) . . ?
N26 N28 Cu5 116.1(6) . . ?
N26 N28 C77 104.9(9) . . ?
C77 N28 Cu5 135.1(8) . . ?
O25 N29 Cu6 46.0(5) . . ?
O26 N29 Cu6 164.2(9) . . ?
O26 N29 O25 119.3(10) . . ?
O26 N29 O27 123.3(12) . . ?
O27 N29 Cu6 71.4(6) . . ?
O27 N29 O25 117.3(10) . . ?
O29 N30 Cu5 70.3(6) . . ?
O29 N30 O30 117.9(10) . . ?
O30 N30 Cu5 48.3(5) . . ?
O174 N30 Cu5 163.7(10) . . ?
O174 N30 O29 124.3(12) . . ?
O174 N30 O30 117.8(12) . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.5(11) . . ?
C2 C1 H1 119.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(13) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(12) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(11) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.3(11) . . ?
N1 C5 C6 114.1(9) . . ?
C4 C5 C6 124.7(10) . . ?
N2 C6 C5 116.8(9) . . ?
N3 C6 N2 113.3(10) . . ?
N3 C6 C5 129.8(10) . . ?
N3 C7 C8 121.3(9) . . ?
N4 C7 N3 112.8(9) . . ?
N4 C7 C8 125.8(9) . . ?
C9 C8 C7 118.1(10) . . ?
C9 C8 C13 120.7(10) . . ?
C13 C8 C7 121.0(9) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(12) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 121.8 . . ?
C11 C10 C9 116.4(12) . . ?
C11 C10 H10 121.8 . . ?
O1 C11 C12 108.8(11) . . ?
C10 C11 O1 129.1(12) . . ?
C10 C11 C12 122.1(11) . . ?
O2 C12 C11 109.7(10) . . ?
C13 C12 O2 127.7(11) . . ?
C13 C12 C11 122.6(11) . . ?
C8 C13 H13 121.9 . . ?
C12 C13 C8 116.2(10) . . ?
C12 C13 H13 121.9 . . ?
O1 C14 O2 108.3(9) . . ?
O1 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
O2 C14 H14A 110.0 . . ?
O2 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N5 C15 H15 119.2 . . ?
N5 C15 C16 121.6(10) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(12) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.1(12) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(11) . . ?
C19 C18 H18 120.5 . . ?
N5 C19 C18 120.7(11) . . ?
N5 C19 C20 114.0(9) . . ?
C18 C19 C20 125.3(10) . . ?
N6 C20 N7 112.7(10) . . ?
N6 C20 C19 118.3(9) . . ?
N7 C20 C19 129.0(10) . . ?
N7 C21 C22 122.1(9) . . ?
N8 C21 N7 112.9(9) . . ?
N8 C21 C22 124.9(10) . . ?
C23 C22 C21 121.8(9) . . ?
C27 C22 C21 120.3(10) . . ?
C27 C22 C23 117.8(10) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.7(11) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.3(12) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 O3 128.2(12) . . ?
C26 C25 O3 112.0(12) . . ?
C26 C25 C24 119.7(12) . . ?
C25 C26 O4 108.2(11) . . ?
C27 C26 O4 127.9(12) . . ?
C27 C26 C25 124.0(11) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 C22 118.4(11) . . ?
C26 C27 H27 120.8 . . ?
O3 C28 O4 108.4(11) . . ?
O3 C28 H28A 110.0 . . ?
O3 C28 H28B 110.0 . . ?
O4 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N11 C29 H29 118.8 . . ?
N11 C29 C30 122.5(10) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(12) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(10) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
N11 C33 C32 121.7(9) . . ?
N11 C33 C34 112.2(8) . . ?
C32 C33 C34 126.0(9) . . ?
N12 C34 N13 113.6(9) . . ?
N12 C34 C33 119.1(8) . . ?
N13 C34 C33 127.3(9) . . ?
N13 C35 N14 112.3(8) . . ?
N13 C35 C36 121.8(8) . . ?
N14 C35 C36 125.9(9) . . ?
C37 C36 C35 118.2(9) . . ?
C41 C36 C35 122.5(8) . . ?
C41 C36 C37 119.4(9) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 C36 122.5(11) . . ?
C38 C37 H37 118.7 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.1(11) . . ?
C39 C38 H38 121.0 . . ?
O11 C39 C40 110.3(12) . . ?
C38 C39 O11 129.3(12) . . ?
C38 C39 C40 120.3(11) . . ?
O12 C40 C39 109.2(10) . . ?
O12 C40 C41 127.8(11) . . ?
C39 C40 C41 123.0(11) . . ?
C36 C41 C40 116.8(9) . . ?
C36 C41 H41 121.6 . . ?
C40 C41 H41 121.6 . . ?
O11 C42 O12 108.3(11) . . ?
O11 C42 H42A 110.0 . . ?
O11 C42 H42B 110.0 . . ?
O12 C42 H42A 110.0 . . ?
O12 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
N15 C43 H43 119.2 . . ?
N15 C43 C44 121.6(10) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.3(11) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(10) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(11) . . ?
C47 C46 H46 120.0 . . ?
N15 C47 C46 119.8(10) . . ?
N15 C47 C48 113.8(8) . . ?
C46 C47 C48 126.3(9) . . ?
N16 C48 C47 117.1(8) . . ?
N17 C48 N16 112.6(9) . . ?
N17 C48 C47 130.3(9) . . ?
N17 C49 C50 124.6(8) . . ?
N18 C49 N17 112.4(9) . . ?
N18 C49 C50 122.9(9) . . ?
C51 C50 C49 120.9(9) . . ?
C51 C50 C55 120.9(10) . . ?
C55 C50 C49 118.1(10) . . ?
C50 C51 H51 118.8 . . ?
C50 C51 C52 122.3(11) . . ?
C52 C51 H51 118.8 . . ?
C51 C52 H52 122.3 . . ?
C53 C52 C51 115.5(12) . . ?
C53 C52 H52 122.3 . . ?
C52 C53 O13 126.4(13) . . ?
C52 C53 C54 122.1(12) . . ?
C54 C53 O13 111.5(12) . . ?
C53 C54 O14 109.6(12) . . ?
C55 C54 O14 127.7(12) . . ?
C55 C54 C53 122.7(11) . . ?
C50 C55 H55 121.8 . . ?
C54 C55 C50 116.4(11) . . ?
C54 C55 H55 121.8 . . ?
O13 C56 O14 110.2(12) . . ?
O13 C56 H56A 109.6 . . ?
O13 C56 H56B 109.6 . . ?
O14 C56 H56A 109.6 . . ?
O14 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
N21 C57 H57 119.5 . . ?
N21 C57 C58 121.0(12) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.9(13) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.7(12) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.5(12) . . ?
C61 C60 H60 120.8 . . ?
N21 C61 C60 123.1(11) . . ?
N21 C61 C62 111.7(9) . . ?
C60 C61 C62 125.0(10) . . ?
N22 C62 N23 113.4(10) . . ?
N22 C62 C61 118.9(9) . . ?
N23 C62 C61 127.7(10) . . ?
N23 C63 N24 111.7(10) . . ?
N23 C63 C64 121.7(10) . . ?
N24 C63 C64 126.7(11) . . ?
C65 C64 C63 117.0(12) . . ?
C69 C64 C63 121.7(11) . . ?
C69 C64 C65 121.2(13) . . ?
C64 C65 H65 117.5 . . ?
C66 C65 C64 125.0(16) . . ?
C66 C65 H65 117.5 . . ?
C65 C66 H66 124.0 . . ?
C67 C66 C65 112.1(15) . . ?
C67 C66 H66 124.0 . . ?
C66 C67 O21 122.3(14) . . ?
C68 C67 O21 111.5(15) . . ?
C68 C67 C66 126.1(14) . . ?
O22 C68 C67 115.6(15) . . ?
O22 C68 C69 124.1(14) . . ?
C67 C68 C69 120.2(14) . . ?
C64 C69 C68 115.2(12) . . ?
C64 C69 H69 122.4 . . ?
C68 C69 H69 122.4 . . ?
O21 C70 O22 113.3(12) . . ?
O21 C70 H70A 108.9 . . ?
O21 C70 H70B 108.9 . . ?
O22 C70 H70A 108.9 . . ?
O22 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
N25 C71 H71 119.4 . . ?
N25 C71 C72 121.1(12) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 121.2 . . ?
C73 C72 C71 117.5(13) . . ?
C73 C72 H72 121.2 . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(13) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.5 . . ?
C73 C74 C75 119.0(12) . . ?
C75 C74 H74 120.5 . . ?
N25 C75 C74 119.7(13) . . ?
N25 C75 C76 114.7(9) . . ?
C74 C75 C76 125.6(11) . . ?
N26 C76 N27 115.7(12) . . ?
N26 C76 C75 117.2(10) . . ?
N27 C76 C75 127.1(10) . . ?
N27 C77 C78 124.6(9) . . ?
N28 C77 N27 112.1(10) . . ?
N28 C77 C78 123.3(11) . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C78 C77 121.5(8) . . ?
C83 C78 C77 118.5(8) . . ?
C83 C78 C79 120.0 . . ?
C78 C83 H83 120.0 . . ?
C78 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
O24 C82 C83 143.5(12) . . ?
O24 C82 C81 96.4(12) . . ?
C81 C82 C83 120.0 . . ?
O23 C81 C84 44.0(8) . . ?
C82 C81 O23 128.5(10) . . ?
C82 C81 C84 84.5(10) . . ?
C80 C81 O23 111.5(10) . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 155.5(10) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
O23 C84 O24 128.5(18) . . ?
O23 C84 C81 53.4(11) . . ?
O23 C84 H84A 104.2 . . ?
O23 C84 H84B 104.8 . . ?
O24 C84 C81 75.5(11) . . ?
O24 C84 H84A 106.0 . . ?
O24 C84 H84B 105.1 . . ?
C81 C84 H84A 119.5 . . ?
C81 C84 H84B 131.9 . . ?
H84A C84 H84B 106.8 . . ?

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 O8 N10 O9 -7.4(13) . . . . ?
Cu1 O8 N10 O10 166.4(11) . . . . ?
Cu1 O9 N10 O8 5.6(10) . . . . ?
Cu1 O9 N10 O10 -167.6(15) . . . . ?
Cu1 N1 C1 C2 -178.5(10) . . . . ?
Cu1 N1 C5 C4 178.1(9) . . . . ?
Cu1 N1 C5 C6 -1.5(11) . . . . ?
Cu1 N2 N4 Cu2 32.0(12) . . . . ?
Cu1 N2 N4 C7 -166.2(8) . . . . ?
Cu1 N2 C6 N3 170.4(7) . . . . ?
Cu1 N2 C6 C5 -11.6(12) . . . . ?
Cu1 N8 C21 N7 153.0(8) . . . . ?
Cu1 N8 C21 C22 -29.3(16) . . . . ?
Cu2 O5 N9 O6 -169.0(12) . . . . ?
Cu2 O5 N9 O7 7.3(13) . . . . ?
Cu2 O7 N9 O5 -5.7(10) . . . . ?
Cu2 O7 N9 O6 170.6(14) . . . . ?
Cu2 N4 C7 N3 156.0(8) . . . . ?
Cu2 N4 C7 C8 -24.5(16) . . . . ?
Cu2 N5 C15 C16 -175.0(9) . . . . ?
Cu2 N5 C19 C18 175.4(8) . . . . ?
Cu2 N5 C19 C20 -2.2(11) . . . . ?
Cu2 N6 N8 Cu1 35.6(12) . . . . ?
Cu2 N6 N8 C21 -164.6(8) . . . . ?
Cu2 N6 C20 N7 168.2(7) . . . . ?
Cu2 N6 C20 C19 -10.5(12) . . . . ?
Cu3 O18 N20 O19 11.8(11) . . . . ?
Cu3 O18 N20 O20 -163.5(8) . . . . ?
Cu3 O19 N20 O18 -9.4(9) . . . . ?
Cu3 O19 N20 O20 165.7(11) . . . . ?
Cu3 N11 C29 C30 -173.6(9) . . . . ?
Cu3 N11 C33 C32 173.4(8) . . . . ?
Cu3 N11 C33 C34 -3.3(10) . . . . ?
Cu3 N12 N14 Cu4 33.6(12) . . . . ?
Cu3 N12 N14 C35 -165.9(8) . . . . ?
Cu3 N12 C34 N13 171.2(7) . . . . ?
Cu3 N12 C34 C33 -9.1(11) . . . . ?
Cu3 N18 C49 N17 155.4(7) . . . . ?
Cu3 N18 C49 C50 -26.4(15) . . . . ?
Cu4 O15 N19 O16 172.8(10) . . . . ?
Cu4 O15 N19 O17 -4.7(12) . . . . ?
Cu4 O17 N19 O15 3.5(9) . . . . ?
Cu4 O17 N19 O16 -173.9(12) . . . . ?
Cu4 N14 C35 N13 152.1(8) . . . . ?
Cu4 N14 C35 C36 -29.6(16) . . . . ?
Cu4 N15 C43 C44 -178.6(9) . . . . ?
Cu4 N15 C47 C46 177.4(8) . . . . ?
Cu4 N15 C47 C48 0.3(11) . . . . ?
Cu4 N16 N18 Cu3 31.6(12) . . . . ?
Cu4 N16 N18 C49 -166.8(8) . . . . ?
Cu4 N16 C48 N17 170.3(7) . . . . ?
Cu4 N16 C48 C47 -11.1(11) . . . . ?
Cu5 O29 N30 O30 8.7(9) . . . . ?
Cu5 O29 N30 O174 -171.7(12) . . . . ?
Cu5 O30 N30 O29 -11.0(12) . . . . ?
Cu5 O30 N30 O174 169.4(10) . . . . ?
Cu5 N21 C57 C58 175.8(9) . . . . ?
Cu5 N21 C61 C60 -174.7(9) . . . . ?
Cu5 N21 C61 C62 1.0(11) . . . . ?
Cu5 N22 N24 Cu6 -33.7(13) . . . . ?
Cu5 N22 N24 C63 166.5(9) . . . . ?
Cu5 N22 C62 N23 -170.0(7) . . . . ?
Cu5 N22 C62 C61 7.8(12) . . . . ?
Cu5 N28 C77 N27 -153.9(8) . . . . ?
Cu5 N28 C77 C78 27.5(16) . . . . ?
Cu6 O25 N29 O26 -172.8(10) . . . . ?
Cu6 O25 N29 O27 3.6(12) . . . . ?
Cu6 O27 N29 O25 -2.7(9) . . . . ?
Cu6 O27 N29 O26 173.5(13) . . . . ?
Cu6 N24 C63 N23 -153.2(8) . . . . ?
Cu6 N24 C63 C64 27.6(17) . . . . ?
Cu6 N25 C71 C72 175.7(9) . . . . ?
Cu6 N25 C75 C74 -174.8(8) . . . . ?
Cu6 N25 C75 C76 2.3(11) . . . . ?
Cu6 N26 N28 Cu5 -32.7(13) . . . . ?
Cu6 N26 N28 C77 166.0(8) . . . . ?
Cu6 N26 C76 N27 -170.1(7) . . . . ?
Cu6 N26 C76 C75 10.9(12) . . . . ?
O1 C11 C12 O2 0.7(14) . . . . ?
O1 C11 C12 C13 -179.0(11) . . . . ?
O2 C12 C13 C8 -179.5(11) . . . . ?
O3 C25 C26 O4 -0.4(15) . . . . ?
O3 C25 C26 C27 179.2(11) . . . . ?
O4 C26 C27 C22 179.4(11) . . . . ?
O11 C39 C40 O12 0.1(15) . . . . ?
O11 C39 C40 C41 -179.0(11) . . . . ?
O12 C40 C41 C36 -179.7(11) . . . . ?
O13 C53 C54 O14 1.3(16) . . . . ?
O13 C53 C54 C55 179.9(11) . . . . ?
O14 C54 C55 C50 179.4(11) . . . . ?
O21 C67 C68 O22 -0.6(19) . . . . ?
O21 C67 C68 C69 177.8(12) . . . . ?
O22 C68 C69 C64 179.7(13) . . . . ?
O23 C81 C80 C79 177.3(10) . . . . ?
O23 C81 C84 O24 -173.6(19) . . . . ?
O24 C82 C81 O23 0.3(11) . . . . ?
O24 C82 C81 C80 177.1(10) . . . . ?
O24 C82 C81 C84 -3.1(11) . . . . ?
N1 C1 C2 C3 3(2) . . . . ?
N1 C5 C6 N2 8.6(14) . . . . ?
N1 C5 C6 N3 -173.7(11) . . . . ?
N2 N4 C7 N3 -0.4(11) . . . . ?
N2 N4 C7 C8 179.1(10) . . . . ?
N3 C7 C8 C9 -18.4(16) . . . . ?
N3 C7 C8 C13 156.7(10) . . . . ?
N4 N2 C6 N3 0.2(12) . . . . ?
N4 N2 C6 C5 178.2(9) . . . . ?
N4 C7 C8 C9 162.1(11) . . . . ?
N4 C7 C8 C13 -22.8(17) . . . . ?
N5 C15 C16 C17 -1(2) . . . . ?
N5 C19 C20 N6 8.6(14) . . . . ?
N5 C19 C20 N7 -169.9(10) . . . . ?
N6 N8 C21 N7 -0.1(11) . . . . ?
N6 N8 C21 C22 177.6(10) . . . . ?
N7 C21 C22 C23 156.3(10) . . . . ?
N7 C21 C22 C27 -20.2(16) . . . . ?
N8 N6 C20 N7 -1.6(12) . . . . ?
N8 N6 C20 C19 179.6(9) . . . . ?
N8 C21 C22 C23 -21.2(17) . . . . ?
N8 C21 C22 C27 162.3(10) . . . . ?
N11 C29 C30 C31 1.4(19) . . . . ?
N11 C33 C34 N12 8.4(13) . . . . ?
N11 C33 C34 N13 -171.9(9) . . . . ?
N12 N14 C35 N13 -2.0(11) . . . . ?
N12 N14 C35 C36 176.3(9) . . . . ?
N13 C35 C36 C37 -19.6(15) . . . . ?
N13 C35 C36 C41 159.9(10) . . . . ?
N14 N12 C34 N13 0.3(11) . . . . ?
N14 N12 C34 C33 -180.0(8) . . . . ?
N14 C35 C36 C37 162.2(10) . . . . ?
N14 C35 C36 C41 -18.3(17) . . . . ?
N15 C43 C44 C45 0.8(19) . . . . ?
N15 C47 C48 N16 7.1(13) . . . . ?
N15 C47 C48 N17 -174.6(10) . . . . ?
N16 N18 C49 N17 -0.9(11) . . . . ?
N16 N18 C49 C50 177.3(9) . . . . ?
N17 C49 C50 C51 154.6(10) . . . . ?
N17 C49 C50 C55 -22.9(15) . . . . ?
N18 N16 C48 N17 -1.1(11) . . . . ?
N18 N16 C48 C47 177.6(8) . . . . ?
N18 C49 C50 C51 -23.3(15) . . . . ?
N18 C49 C50 C55 159.1(9) . . . . ?
N21 C57 C58 C59 -1(2) . . . . ?
N21 C61 C62 N22 -5.8(13) . . . . ?
N21 C61 C62 N23 171.6(10) . . . . ?
N22 N24 C63 N23 0.6(12) . . . . ?
N22 N24 C63 C64 -178.5(10) . . . . ?
N23 C63 C64 C65 22.8(17) . . . . ?
N23 C63 C64 C69 -158.1(12) . . . . ?
N24 N22 C62 N23 1.2(12) . . . . ?
N24 N22 C62 C61 179.0(9) . . . . ?
N24 C63 C64 C65 -158.2(12) . . . . ?
N24 C63 C64 C69 21.0(19) . . . . ?
N25 C71 C72 C73 -4(2) . . . . ?
N25 C75 C76 N26 -9.0(14) . . . . ?
N25 C75 C76 N27 172.2(10) . . . . ?
N26 N28 C77 N27 2.0(11) . . . . ?
N26 N28 C77 C78 -176.6(9) . . . . ?
N27 C77 C78 C79 -157.2(8) . . . . ?
N27 C77 C78 C83 21.0(13) . . . . ?
N28 N26 C76 N27 1.2(13) . . . . ?
N28 N26 C76 C75 -177.8(9) . . . . ?
N28 C77 C78 C79 21.2(13) . . . . ?
N28 C77 C78 C83 -160.6(8) . . . . ?
C1 N1 C5 C4 0.1(16) . . . . ?
C1 N1 C5 C6 -179.5(10) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 N1 -1.8(17) . . . . ?
C3 C4 C5 C6 177.7(11) . . . . ?
C4 C5 C6 N2 -171.0(10) . . . . ?
C4 C5 C6 N3 6.7(19) . . . . ?
C5 N1 C1 C2 -0.9(18) . . . . ?
C6 N2 N4 Cu2 -161.6(6) . . . . ?
C6 N2 N4 C7 0.1(10) . . . . ?
C6 N3 C7 N4 0.5(12) . . . . ?
C6 N3 C7 C8 -179.1(10) . . . . ?
C7 N3 C6 N2 -0.4(12) . . . . ?
C7 N3 C6 C5 -178.1(11) . . . . ?
C7 C8 C9 C10 177.6(12) . . . . ?
C7 C8 C13 C12 -177.1(10) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C8 C13 C12 -2.0(17) . . . . ?
C9 C10 C11 O1 179.5(13) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 O2 -178.6(14) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 O1 C14 O2 -7.4(14) . . . . ?
C11 C12 C13 C8 0.1(17) . . . . ?
C12 O2 C14 O1 7.7(14) . . . . ?
C13 C8 C9 C10 2(2) . . . . ?
C14 O1 C11 C10 -176.5(16) . . . . ?
C14 O1 C11 C12 4.2(15) . . . . ?
C14 O2 C12 C11 -5.1(13) . . . . ?
C14 O2 C12 C13 174.5(12) . . . . ?
C15 N5 C19 C18 -2.5(16) . . . . ?
C15 N5 C19 C20 180.0(10) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 1.3(19) . . . . ?
C17 C18 C19 N5 0.6(17) . . . . ?
C17 C18 C19 C20 177.9(11) . . . . ?
C18 C19 C20 N6 -168.9(10) . . . . ?
C18 C19 C20 N7 12.6(18) . . . . ?
C19 N5 C15 C16 2.5(18) . . . . ?
C20 N6 N8 Cu1 -158.8(7) . . . . ?
C20 N6 N8 C21 1.0(11) . . . . ?
C20 N7 C21 N8 -0.8(12) . . . . ?
C20 N7 C21 C22 -178.6(10) . . . . ?
C21 N7 C20 N6 1.5(12) . . . . ?
C21 N7 C20 C19 -180.0(11) . . . . ?
C21 C22 C23 C24 -179.0(10) . . . . ?
C21 C22 C27 C26 176.9(11) . . . . ?
C22 C23 C24 C25 4.4(17) . . . . ?
C23 C22 C27 C26 0.3(17) . . . . ?
C23 C24 C25 O3 179.4(11) . . . . ?
C23 C24 C25 C26 -4.1(17) . . . . ?
C24 C25 C26 O4 -177.4(10) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 O3 C28 O4 -21.3(17) . . . . ?
C25 C26 C27 C22 -0.1(19) . . . . ?
C26 O4 C28 O3 21.5(17) . . . . ?
C27 C22 C23 C24 -2.5(17) . . . . ?
C28 O3 C25 C24 -169.8(14) . . . . ?
C28 O3 C25 C26 13.5(15) . . . . ?
C28 O4 C26 C25 -12.8(15) . . . . ?
C28 O4 C26 C27 167.6(14) . . . . ?
C29 N11 C33 C32 -1.3(15) . . . . ?
C29 N11 C33 C34 -178.0(9) . . . . ?
C29 C30 C31 C32 -1.9(19) . . . . ?
C30 C31 C32 C33 0.8(18) . . . . ?
C31 C32 C33 N11 0.8(17) . . . . ?
C31 C32 C33 C34 177.1(10) . . . . ?
C32 C33 C34 N12 -168.2(10) . . . . ?
C32 C33 C34 N13 11.5(17) . . . . ?
C33 N11 C29 C30 0.2(17) . . . . ?
C34 N12 N14 Cu4 -159.4(6) . . . . ?
C34 N12 N14 C35 1.0(10) . . . . ?
C34 N13 C35 N14 2.1(11) . . . . ?
C34 N13 C35 C36 -176.3(9) . . . . ?
C35 N13 C34 N12 -1.4(11) . . . . ?
C35 N13 C34 C33 178.8(10) . . . . ?
C35 C36 C37 C38 -179.9(12) . . . . ?
C35 C36 C41 C40 -178.6(10) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C37 C36 C41 C40 0.9(16) . . . . ?
C37 C38 C39 O11 -180.0(13) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 O12 178.1(13) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 O11 C42 O12 -7.5(14) . . . . ?
C39 C40 C41 C36 -0.7(17) . . . . ?
C40 O12 C42 O11 7.7(14) . . . . ?
C41 C36 C37 C38 0.6(19) . . . . ?
C42 O11 C39 C38 -173.1(15) . . . . ?
C42 O11 C39 C40 4.6(15) . . . . ?
C42 O12 C40 C39 -4.8(14) . . . . ?
C42 O12 C40 C41 174.2(12) . . . . ?
C43 N15 C47 C46 -2.2(15) . . . . ?
C43 N15 C47 C48 -179.3(9) . . . . ?
C43 C44 C45 C46 -1.1(19) . . . . ?
C44 C45 C46 C47 -0.2(19) . . . . ?
C45 C46 C47 N15 1.8(17) . . . . ?
C45 C46 C47 C48 178.6(11) . . . . ?
C46 C47 C48 N16 -169.8(10) . . . . ?
C46 C47 C48 N17 8.5(18) . . . . ?
C47 N15 C43 C44 0.9(17) . . . . ?
C48 N16 N18 Cu3 -160.5(6) . . . . ?
C48 N16 N18 C49 1.2(10) . . . . ?
C48 N17 C49 N18 0.3(11) . . . . ?
C48 N17 C49 C50 -177.8(9) . . . . ?
C49 N17 C48 N16 0.5(11) . . . . ?
C49 N17 C48 C47 -177.9(10) . . . . ?
C49 C50 C51 C52 -178.1(10) . . . . ?
C49 C50 C55 C54 177.3(10) . . . . ?
C50 C51 C52 C53 0.8(17) . . . . ?
C51 C50 C55 C54 -0.2(16) . . . . ?
C51 C52 C53 O13 179.0(11) . . . . ?
C51 C52 C53 C54 0.0(18) . . . . ?
C52 C53 C54 O14 -179.6(11) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 O13 C56 O14 -19.3(16) . . . . ?
C53 C54 C55 C50 1.0(19) . . . . ?
C54 O14 C56 O13 19.9(16) . . . . ?
C55 C50 C51 C52 -0.7(17) . . . . ?
C56 O13 C53 C52 -168.1(14) . . . . ?
C56 O13 C53 C54 11.1(15) . . . . ?
C56 O14 C54 C53 -12.6(15) . . . . ?
C56 O14 C54 C55 168.9(14) . . . . ?
C57 N21 C61 C60 3.1(16) . . . . ?
C57 N21 C61 C62 178.8(10) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 N21 -2.0(18) . . . . ?
C59 C60 C61 C62 -177.2(11) . . . . ?
C60 C61 C62 N22 169.8(10) . . . . ?
C60 C61 C62 N23 -12.8(18) . . . . ?
C61 N21 C57 C58 -1.7(18) . . . . ?
C62 N22 N24 Cu6 158.8(6) . . . . ?
C62 N22 N24 C63 -1.1(11) . . . . ?
C62 N23 C63 N24 0.1(12) . . . . ?
C62 N23 C63 C64 179.3(10) . . . . ?
C63 N23 C62 N22 -0.8(12) . . . . ?
C63 N23 C62 C61 -178.3(10) . . . . ?
C63 C64 C65 C66 -178.6(14) . . . . ?
C63 C64 C69 C68 177.0(11) . . . . ?
C64 C65 C66 C67 2(2) . . . . ?
C65 C64 C69 C68 -3.9(19) . . . . ?
C65 C66 C67 O21 -178.8(13) . . . . ?
C65 C66 C67 C68 -5(2) . . . . ?
C66 C67 C68 O22 -175.3(15) . . . . ?
C66 C67 C68 C69 3(2) . . . . ?
C67 O21 C70 O22 1.3(16) . . . . ?
C67 C68 C69 C64 2(2) . . . . ?
C68 O22 C70 O21 -1.6(16) . . . . ?
C69 C64 C65 C66 2(2) . . . . ?
C70 O21 C67 C66 174.5(15) . . . . ?
C70 O21 C67 C68 -0.5(16) . . . . ?
C70 O22 C68 C67 1.2(16) . . . . ?
C70 O22 C68 C69 -177.0(13) . . . . ?
C71 N25 C75 C74 -1.2(16) . . . . ?
C71 N25 C75 C76 175.9(10) . . . . ?
C71 C72 C73 C74 3(2) . . . . ?
C72 C73 C74 C75 -1(2) . . . . ?
C73 C74 C75 N25 0.4(18) . . . . ?
C73 C74 C75 C76 -176.4(12) . . . . ?
C74 C75 C76 N26 168.0(10) . . . . ?
C74 C75 C76 N27 -10.8(18) . . . . ?
C75 N25 C71 C72 3.1(18) . . . . ?
C76 N26 N28 Cu5 159.4(7) . . . . ?
C76 N26 N28 C77 -1.8(11) . . . . ?
C76 N27 C77 N28 -1.3(11) . . . . ?
C76 N27 C77 C78 177.3(10) . . . . ?
C77 N27 C76 N26 0.1(12) . . . . ?
C77 N27 C76 C75 178.9(11) . . . . ?
C77 C78 C83 C82 -178.2(8) . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C83 C82 O24 -175.1(17) . . . . ?
C78 C83 C82 C81 0.0 . . . . ?
C83 C82 C81 O23 -176.8(12) . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C82 C81 C84 179.9(9) . . . . ?
C82 O24 C84 O23 -10(3) . . . . ?
C82 O24 C84 C81 -3.1(11) . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C82 C81 C84 O23 176.3(13) . . . . ?
C82 C81 C84 O24 2.7(9) . . . . ?
C81 O23 C84 O24 8(2) . . . . ?
C80 C79 C78 C77 178.2(9) . . . . ?
C80 C79 C78 C83 0.0 . . . . ?
C80 C81 C84 O23 -4(3) . . . . ?
C80 C81 C84 O24 -177.6(17) . . . . ?
C84 O23 C81 C82 -4.8(17) . . . . ?
C84 O23 C81 C80 178.2(12) . . . . ?
C84 O24 C82 C83 179.5(12) . . . . ?
C84 O24 C82 C81 3.7(13) . . . . ?
C84 C81 C80 C79 -180(100) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.828
