# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_111
_audit_block_doi                 10.5517/ccdc.csd.cc2399c3
_database_code_depnum_ccdc_archive 'CCDC 1945354'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 N8 O23 Zn4'
_chemical_formula_weight         1160.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7083(3)
_cell_length_b                   12.3721(8)
_cell_length_c                   18.0053(5)
_cell_angle_alpha                91.074(4)
_cell_angle_beta                 95.987(3)
_cell_angle_gamma                99.217(4)
_cell_volume                     2121.70(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5465
_cell_measurement_theta_min      2.441
_cell_measurement_theta_max      23.465

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_T_max  0.7835
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17044
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7478
_reflns_number_gt                5573
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0305P)²+3.8906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7478
_refine_ls_number_parameters     627
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.32421(4) 1.09775(4) 0.60065(2) 0.02276(13) Uani 1 1 d . . .
Zn2 Zn 0.65927(4) 0.89712(4) -0.09792(2) 0.02354(13) Uani 1 1 d . . .
Zn3 Zn 1.15927(5) 1.28574(5) 0.51466(2) 0.03151(15) Uani 1 1 d . . .
Zn4 Zn 0.81548(5) 0.71171(5) -0.00443(2) 0.03003(14) Uani 1 1 d . . .
O7 O 1.4954(3) 0.9190(3) 0.34315(15) 0.0284(7) Uani 1 1 d . . .
O11 O 0.9085(3) 0.7885(3) 0.08607(15) 0.0350(8) Uani 1 1 d . . .
O1 O 1.0985(3) 1.2142(3) 0.41629(14) 0.0343(8) Uani 1 1 d . . .
O5 O 0.5194(3) 1.0728(3) 0.15135(15) 0.0295(7) Uani 1 1 d . . .
O12 O 1.0935(3) 0.7072(3) 0.07494(16) 0.0456(9) Uani 1 1 d . . .
O14 O 1.3358(3) 1.2343(3) 0.54847(15) 0.0304(7) Uani 1 1 d . . .
O3 O 1.2018(3) 1.0990(3) 0.17142(14) 0.0309(7) Uani 1 1 d . . .
O9 O 0.9493(3) 0.8779(3) 0.42765(14) 0.0290(7) Uani 1 1 d . . .
O10 O 0.8161(3) 0.9149(3) 0.32672(15) 0.0307(7) Uani 1 1 d . . .
N6 N 1.2944(3) 0.9792(3) 0.51954(16) 0.0245(8) Uani 1 1 d . . .
N1 N 0.7806(3) 1.1072(3) 0.08672(16) 0.0197(7) Uani 1 1 d . . .
O15 O 0.6471(3) 0.7691(3) -0.03849(16) 0.0352(8) Uani 1 1 d . . .
N3 N 0.7094(3) 1.0213(3) -0.01946(17) 0.0256(8) Uani 1 1 d . . .
O4 O 1.0663(3) 1.1339(3) 0.07109(14) 0.0320(7) Uani 1 1 d . . .
O6 O 0.5325(3) 1.2436(3) 0.1942(2) 0.0534(10) Uani 1 1 d . . .
N4 N 1.2339(3) 0.8963(3) 0.41173(16) 0.0207(7) Uani 1 1 d . . .
O2 O 0.9122(3) 1.2923(3) 0.42591(15) 0.0400(8) Uani 1 1 d . . .
C15 C 1.0844(4) 0.8068(3) 0.1878(2) 0.0222(9) Uani 1 1 d . . .
N2 N 0.7064(4) 1.1757(3) 0.04645(18) 0.0291(8) Uani 1 1 d . . .
O8 O 1.4721(3) 0.7437(3) 0.30594(18) 0.0454(9) Uani 1 1 d . . .
O13 O 1.2529(4) 1.4377(3) 0.48045(19) 0.0541(10) Uani 1 1 d . . .
H13A H 1.3223 1.4305 0.4542 0.081 Uiso 1 1 d R . .
H13B H 1.2868 1.4814 0.5192 0.081 Uiso 1 1 d RD . .
C1 C 0.9807(4) 1.2381(4) 0.3902(2) 0.0250(10) Uani 1 1 d . . .
N7 N 0.8768(4) 0.6246(3) -0.08799(18) 0.0321(9) Uani 1 1 d . . .
N8 N 1.0899(3) 0.3621(3) -0.39840(18) 0.0268(8) Uani 1 1 d . . .
C16 C 0.9972(4) 0.8470(3) 0.2339(2) 0.0234(9) Uani 1 1 d . . .
H16 H 0.9076 0.8563 0.2143 0.028 Uiso 1 1 calc R . .
C6 C 0.7402(4) 1.1641(3) 0.2104(2) 0.0214(9) Uani 1 1 d . . .
C5 C 0.8350(4) 1.1348(3) 0.16353(19) 0.0190(8) Uani 1 1 d . . .
O24 O 0.6234(6) 0.8735(5) 0.1762(3) 0.0966(16) Uani 1 1 d G . .
H24A H 0.5841 0.8574 0.1321 0.145 Uiso 1 1 d GD . .
H24B H 0.5982 0.8218 0.2048 0.145 Uiso 1 1 d GD . .
C17 C 1.0414(4) 0.8738(3) 0.3095(2) 0.0198(9) Uani 1 1 d . . .
C12 C 1.4244(4) 0.8288(4) 0.3146(2) 0.0264(10) Uani 1 1 d . . .
C4 C 0.9754(4) 1.1365(3) 0.1891(2) 0.0213(9) Uani 1 1 d . . .
O20 O 1.3700(4) 1.1062(3) 0.3172(2) 0.0602(11) Uani 1 1 d G . .
H20A H 1.4335 1.1586 0.3346 0.090 Uiso 1 1 d GD . .
H20B H 1.3470 1.1155 0.2712 0.090 Uiso 1 1 d G . .
N5 N 1.3052(4) 0.8269(3) 0.45317(18) 0.0298(9) Uani 1 1 d . . .
C14 C 1.2212(4) 0.7980(4) 0.2161(2) 0.0236(9) Uani 1 1 d . . .
H14 H 1.2791 0.7685 0.1860 0.028 Uiso 1 1 calc R . .
C10 C 0.7814(4) 1.0157(4) 0.0467(2) 0.0249(9) Uani 1 1 d . . .
H10 H 0.8254 0.9574 0.0625 0.030 Uiso 1 1 calc R . .
C19 C 0.9300(4) 0.8924(3) 0.3595(2) 0.0231(9) Uani 1 1 d . . .
C11 C 0.6655(4) 1.1203(4) -0.0166(2) 0.0278(10) Uani 1 1 d . . .
H11 H 0.6113 1.1461 -0.0559 0.033 Uiso 1 1 calc R . .
C2 C 0.9274(4) 1.1982(4) 0.3111(2) 0.0220(9) Uani 1 1 d . . .
C21 C 1.2286(4) 0.9855(4) 0.4522(2) 0.0237(9) Uani 1 1 d . . .
H21 H 1.1851 1.0438 0.4358 0.028 Uiso 1 1 calc R . .
C28 C 1.0040(4) 0.4653(4) -0.2766(2) 0.0297(10) Uani 1 1 d . . .
C20 C 1.0276(4) 0.7639(4) 0.1099(2) 0.0267(10) Uani 1 1 d . . .
C13 C 1.2712(4) 0.8328(3) 0.2887(2) 0.0223(9) Uani 1 1 d . . .
C8 C 0.5856(4) 1.1611(4) 0.1834(2) 0.0287(11) Uani 1 1 d . . .
C7 C 0.7889(4) 1.1989(4) 0.2836(2) 0.0244(9) Uani 1 1 d . . .
H7 H 0.7280 1.2228 0.3144 0.029 Uiso 1 1 calc R . .
C3 C 1.0190(4) 1.1655(3) 0.2645(2) 0.0222(9) Uani 1 1 d . . .
H3 H 1.1111 1.1627 0.2836 0.027 Uiso 1 1 calc R . .
O19 O 1.4433(4) 1.2854(4) 0.4097(3) 0.0732(12) Uani 1 1 d G . .
H19A H 1.3739 1.2627 0.4336 0.110 Uiso 1 1 d G . .
H19B H 1.4171 1.3234 0.3737 0.110 Uiso 1 1 d GD . .
C32 C 0.9291(5) 0.4569(5) -0.3448(2) 0.0458(14) Uani 1 1 d . . .
H32 H 0.8468 0.4866 -0.3519 0.055 Uiso 1 1 calc R . .
O16 O 0.7210(4) 0.5764(3) 0.0510(2) 0.0560(10) Uani 1 1 d . . .
H16A H 0.6704 0.5234 0.0190 0.084 Uiso 1 1 d RD . .
H16B H 0.6606 0.5944 0.0827 0.084 Uiso 1 1 d R . .
C22 C 1.3391(4) 0.8808(4) 0.5173(2) 0.0305(10) Uani 1 1 d . . .
H22 H 1.3894 0.8541 0.5578 0.037 Uiso 1 1 calc R . .
C25 C 0.9591(4) 0.5213(4) -0.2107(2) 0.0297(10) Uani 1 1 d . . .
C9 C 1.0869(4) 1.1207(4) 0.1385(2) 0.0227(9) Uani 1 1 d . . .
O22 O 0.5534(6) 0.4510(4) 0.2571(3) 0.0901(15) Uani 1 1 d G . .
H22A H 0.5714 0.4072 0.2239 0.135 Uiso 1 1 d G . .
H22B H 0.5917 0.4363 0.2996 0.135 Uiso 1 1 d G . .
C23 C 1.0082(5) 0.6092(5) -0.0903(2) 0.0454(14) Uani 1 1 d . . .
H23 H 1.0733 0.6330 -0.0494 0.055 Uiso 1 1 calc R . .
O23 O 0.5508(5) 0.6320(5) 0.1567(3) 0.0985(17) Uani 1 1 d G . .
H23A H 0.5168 0.6786 0.1293 0.148 Uiso 1 1 d GD . .
H23B H 0.5350 0.6424 0.2016 0.148 Uiso 1 1 d GD . .
C18 C 1.1806(4) 0.8684(3) 0.33529(19) 0.0191(8) Uani 1 1 d . . .
C26 C 0.8243(5) 0.5392(6) -0.2088(3) 0.064(2) Uani 1 1 d . . .
H26 H 0.7575 0.5161 -0.2492 0.077 Uiso 1 1 calc R . .
C31 C 0.9742(5) 0.4042(5) -0.4039(2) 0.0425(13) Uani 1 1 d . . .
H31 H 0.9195 0.3984 -0.4498 0.051 Uiso 1 1 calc R . .
C24 C 1.0531(5) 0.5595(5) -0.1504(3) 0.0460(14) Uani 1 1 d . . .
H24 H 1.1470 0.5519 -0.1500 0.055 Uiso 1 1 calc R . .
C27 C 0.7866(5) 0.5906(5) -0.1483(3) 0.0622(19) Uani 1 1 d . . .
H27 H 0.6943 0.6024 -0.1489 0.075 Uiso 1 1 calc R . .
C29 C 1.1258(5) 0.4176(4) -0.2695(2) 0.0384(12) Uani 1 1 d . . .
H29 H 1.1797 0.4191 -0.2236 0.046 Uiso 1 1 calc R . .
C30 C 1.1643(5) 0.3688(4) -0.3310(2) 0.0392(12) Uani 1 1 d . . .
H30 H 1.2464 0.3386 -0.3258 0.047 Uiso 1 1 calc R . .
O17 O 1.3054(4) 1.5920(3) 0.5940(3) 0.0656(11) Uani 1 1 d G . .
H17A H 1.2252 1.6118 0.5910 0.098 Uiso 1 1 d G . .
H17B H 1.3636 1.6411 0.5765 0.098 Uiso 1 1 d GD . .
O18 O 0.6490(8) 0.3864(4) -0.0350(5) 0.146(3) Uani 1 1 d G . .
H18A H 0.6235 0.3463 0.0005 0.219 Uiso 1 1 d GD . .
H18B H 0.7351 0.3852 -0.0393 0.219 Uiso 1 1 d GD . .


_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
Zn1 O14 1.942(3) . ?
Zn1 O7 1.972(3) 2_876 ?
Zn1 O10 1.975(3) 2_776 ?
Zn1 N6 2.016(3) . ?
Zn2 O15 1.923(3) . ?
Zn2 O3 1.982(2) 2_775 ?
Zn2 O5 1.986(3) 2_675 ?
Zn2 N3 2.032(3) . ?
Zn3 O1 1.956(3) . ?
Zn3 O14 1.964(3) . ?
Zn3 N8 2.041(3) 1_566 ?
Zn3 O13 2.086(4) . ?
Zn3 O9 2.431(3) 2_776 ?
Zn4 O15 1.932(3) . ?
Zn4 O11 1.932(3) . ?
Zn4 N7 2.028(3) . ?
Zn4 O16 2.098(4) . ?
Zn4 O4 2.465(3) 2_775 ?
O7 C12 1.282(5) . ?
O7 Zn1 1.972(3) 2_876 ?
O11 C20 1.276(5) . ?
O1 C1 1.272(5) . ?
O5 C8 1.271(5) . ?
O5 Zn2 1.986(3) 2_675 ?
O12 C20 1.228(5) . ?
O3 C9 1.276(4) . ?
O3 Zn2 1.982(2) 2_775 ?
O9 C19 1.242(4) . ?
O9 Zn3 2.431(3) 2_776 ?
O10 C19 1.272(4) . ?
O10 Zn1 1.975(2) 2_776 ?
N6 C21 1.320(5) . ?
N6 C22 1.358(5) . ?
N1 C10 1.332(5) . ?
N1 N2 1.369(4) . ?
N1 C5 1.443(4) . ?
N3 C10 1.326(5) . ?
N3 C11 1.362(5) . ?
O4 C9 1.228(4) . ?
O4 Zn4 2.465(3) 2_775 ?
O6 C8 1.236(5) . ?
N4 C21 1.323(5) . ?
N4 N5 1.371(5) . ?
N4 C18 1.434(4) . ?
O2 C1 1.234(5) . ?
C15 C16 1.385(5) . ?
C15 C14 1.394(5) . ?
C15 C20 1.508(5) . ?
N2 C11 1.305(5) . ?
O8 C12 1.231(5) . ?
C1 C2 1.509(5) . ?
N7 C23 1.324(5) . ?
N7 C27 1.338(6) . ?
N8 C31 1.307(5) . ?
N8 C30 1.340(5) . ?
N8 Zn3 2.041(3) 1_544 ?
C16 C17 1.400(5) . ?
C6 C7 1.388(5) . ?
C6 C5 1.396(5) . ?
C6 C8 1.524(5) . ?
C5 C4 1.389(5) . ?
C17 C18 1.396(5) . ?
C17 C19 1.520(5) . ?
C12 C13 1.520(5) . ?
C4 C3 1.401(5) . ?
C4 C9 1.519(5) . ?
N5 C22 1.307(5) . ?
C14 C13 1.382(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.385(5) . ?
C28 C32 1.354(6) . ?
C28 C29 1.399(6) . ?
C28 C25 1.500(5) . ?
C13 C18 1.390(5) . ?
C32 C31 1.383(6) . ?
C25 C26 1.366(6) . ?
C25 C24 1.369(6) . ?
C23 C24 1.378(6) . ?
C26 C27 1.362(6) . ?
C29 C30 1.365(6) . ?

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
O14 Zn1 O7 112.28(12) . 2_876 ?
O14 Zn1 O10 112.50(12) . 2_776 ?
O7 Zn1 O10 106.67(11) 2_876 2_776 ?
O14 Zn1 N6 105.18(13) . . ?
O7 Zn1 N6 103.95(12) 2_876 . ?
O10 Zn1 N6 116.07(13) 2_776 . ?
O15 Zn2 O3 113.41(12) . 2_775 ?
O15 Zn2 O5 116.45(12) . 2_675 ?
O3 Zn2 O5 107.91(11) 2_775 2_675 ?
O15 Zn2 N3 102.61(14) . . ?
O3 Zn2 N3 112.96(13) 2_775 . ?
O5 Zn2 N3 103.03(13) 2_675 . ?
O1 Zn3 O14 105.08(12) . . ?
O1 Zn3 N8 143.03(13) . 1_566 ?
O14 Zn3 N8 109.83(12) . 1_566 ?
O1 Zn3 O13 98.74(14) . . ?
O14 Zn3 O13 95.80(13) . . ?
N8 Zn3 O13 89.60(15) 1_566 . ?
O1 Zn3 O9 89.37(12) . 2_776 ?
O14 Zn3 O9 84.24(11) . 2_776 ?
N8 Zn3 O9 82.47(12) 1_566 2_776 ?
O13 Zn3 O9 171.56(12) . 2_776 ?
O15 Zn4 O11 110.90(13) . . ?
O15 Zn4 N7 110.57(13) . . ?
O11 Zn4 N7 135.03(13) . . ?
O15 Zn4 O16 97.89(13) . . ?
O11 Zn4 O16 94.46(15) . . ?
N7 Zn4 O16 96.40(16) . . ?
O15 Zn4 O4 84.06(11) . 2_775 ?
O11 Zn4 O4 86.10(12) . 2_775 ?
N7 Zn4 O4 81.60(13) . 2_775 ?
O16 Zn4 O4 177.61(12) . 2_775 ?
C12 O7 Zn1 113.8(3) . 2_876 ?
C20 O11 Zn4 116.2(3) . . ?
C1 O1 Zn3 110.5(2) . . ?
C8 O5 Zn2 108.8(3) . 2_675 ?
Zn1 O14 Zn3 117.77(14) . . ?
C9 O3 Zn2 108.9(2) . 2_775 ?
C19 O9 Zn3 122.8(3) . 2_776 ?
C19 O10 Zn1 108.1(2) . 2_776 ?
C21 N6 C22 103.9(3) . . ?
C21 N6 Zn1 125.1(3) . . ?
C22 N6 Zn1 131.0(3) . . ?
C10 N1 N2 110.3(3) . . ?
C10 N1 C5 129.1(3) . . ?
N2 N1 C5 120.4(3) . . ?
Zn2 O15 Zn4 119.79(15) . . ?
C10 N3 C11 104.1(3) . . ?
C10 N3 Zn2 125.2(3) . . ?
C11 N3 Zn2 130.2(3) . . ?
C9 O4 Zn4 125.0(3) . 2_775 ?
C21 N4 N5 110.1(3) . . ?
C21 N4 C18 129.4(3) . . ?
N5 N4 C18 120.5(3) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 C20 120.0(3) . . ?
C14 C15 C20 120.3(3) . . ?
C11 N2 N1 102.8(3) . . ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 116.5(3) . . ?
C23 N7 C27 116.7(4) . . ?
C23 N7 Zn4 123.0(3) . . ?
C27 N7 Zn4 119.9(3) . . ?
C31 N8 C30 117.0(4) . . ?
C31 N8 Zn3 123.8(3) . 1_544 ?
C30 N8 Zn3 119.2(3) . 1_544 ?
C15 C16 C17 121.3(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 C8 119.0(3) . . ?
C5 C6 C8 122.0(3) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 N1 122.0(3) . . ?
C6 C5 N1 116.4(3) . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C19 124.3(3) . . ?
C16 C17 C19 117.5(3) . . ?
O8 C12 O7 124.9(4) . . ?
O8 C12 C13 120.0(4) . . ?
O7 C12 C13 115.1(4) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C9 123.7(3) . . ?
C3 C4 C9 118.0(3) . . ?
C22 N5 N4 102.5(3) . . ?
C13 C14 C15 120.3(3) . . ?
N3 C10 N1 108.9(4) . . ?
O9 C19 O10 123.7(3) . . ?
O9 C19 C17 119.9(3) . . ?
O10 C19 C17 116.1(3) . . ?
N2 C11 N3 113.9(4) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.5(3) . . ?
N6 C21 N4 109.6(4) . . ?
C32 C28 C29 116.9(4) . . ?
C32 C28 C25 122.3(4) . . ?
C29 C28 C25 120.8(4) . . ?
O12 C20 O11 124.8(4) . . ?
O12 C20 C15 120.1(4) . . ?
O11 C20 C15 115.1(3) . . ?
C14 C13 C18 119.4(3) . . ?
C14 C13 C12 117.9(3) . . ?
C18 C13 C12 122.7(3) . . ?
O6 C8 O5 124.3(4) . . ?
O6 C8 C6 118.4(4) . . ?
O5 C8 C6 117.3(4) . . ?
C2 C7 C6 120.6(3) . . ?
C2 C3 C4 121.2(3) . . ?
C28 C32 C31 120.3(4) . . ?
N5 C22 N6 114.0(4) . . ?
C26 C25 C24 116.9(4) . . ?
C26 C25 C28 122.0(4) . . ?
C24 C25 C28 121.1(4) . . ?
O4 C9 O3 124.0(3) . . ?
O4 C9 C4 120.2(3) . . ?
O3 C9 C4 115.6(3) . . ?
N7 C23 C24 123.2(4) . . ?
C13 C18 C17 121.5(3) . . ?
C13 C18 N4 117.7(3) . . ?
C17 C18 N4 120.8(3) . . ?
C27 C26 C25 120.7(4) . . ?
N8 C31 C32 123.3(4) . . ?
C25 C24 C23 119.7(4) . . ?
N7 C27 C26 122.7(4) . . ?
C30 C29 C28 119.1(4) . . ?
N8 C30 C29 123.4(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
O15 Zn4 O11 C20 -173.9(3) . . . . ?
N7 Zn4 O11 C20 -17.8(4) . . . . ?
O16 Zn4 O11 C20 85.9(3) . . . . ?
O4 Zn4 O11 C20 -91.8(3) 2_775 . . . ?
O14 Zn3 O1 C1 177.1(3) . . . . ?
N8 Zn3 O1 C1 16.7(4) 1_566 . . . ?
O13 Zn3 O1 C1 -84.4(3) . . . . ?
O9 Zn3 O1 C1 93.2(3) 2_776 . . . ?
O7 Zn1 O14 Zn3 -162.39(13) 2_876 . . . ?
O10 Zn1 O14 Zn3 -42.03(19) 2_776 . . . ?
N6 Zn1 O14 Zn3 85.22(16) . . . . ?
O1 Zn3 O14 Zn1 -86.84(17) . . . . ?
N8 Zn3 O14 Zn1 80.79(18) 1_566 . . . ?
O13 Zn3 O14 Zn1 172.46(16) . . . . ?
O9 Zn3 O14 Zn1 0.95(14) 2_776 . . . ?
O14 Zn1 N6 C21 -30.3(3) . . . . ?
O7 Zn1 N6 C21 -148.5(3) 2_876 . . . ?
O10 Zn1 N6 C21 94.8(3) 2_776 . . . ?
O14 Zn1 N6 C22 145.9(4) . . . . ?
O7 Zn1 N6 C22 27.8(4) 2_876 . . . ?
O10 Zn1 N6 C22 -89.0(4) 2_776 . . . ?
O3 Zn2 O15 Zn4 38.7(2) 2_775 . . . ?
O5 Zn2 O15 Zn4 164.87(15) 2_675 . . . ?
N3 Zn2 O15 Zn4 -83.45(18) . . . . ?
O11 Zn4 O15 Zn2 83.71(19) . . . . ?
N7 Zn4 O15 Zn2 -78.5(2) . . . . ?
O16 Zn4 O15 Zn2 -178.42(18) . . . . ?
O4 Zn4 O15 Zn2 0.19(16) 2_775 . . . ?
O15 Zn2 N3 C10 29.3(3) . . . . ?
O3 Zn2 N3 C10 -93.1(3) 2_775 . . . ?
O5 Zn2 N3 C10 150.7(3) 2_675 . . . ?
O15 Zn2 N3 C11 -141.3(3) . . . . ?
O3 Zn2 N3 C11 96.2(4) 2_775 . . . ?
O5 Zn2 N3 C11 -20.0(4) 2_675 . . . ?
C10 N1 N2 C11 0.3(4) . . . . ?
C5 N1 N2 C11 -174.9(3) . . . . ?
Zn3 O1 C1 O2 -5.0(6) . . . . ?
Zn3 O1 C1 C2 173.9(3) . . . . ?
O15 Zn4 N7 C23 155.5(4) . . . . ?
O11 Zn4 N7 C23 -0.7(5) . . . . ?
O16 Zn4 N7 C23 -103.6(4) . . . . ?
O4 Zn4 N7 C23 75.1(4) 2_775 . . . ?
O15 Zn4 N7 C27 -16.8(5) . . . . ?
O11 Zn4 N7 C27 -173.0(4) . . . . ?
O16 Zn4 N7 C27 84.2(4) . . . . ?
O4 Zn4 N7 C27 -97.1(4) 2_775 . . . ?
C14 C15 C16 C17 -3.2(6) . . . . ?
C20 C15 C16 C17 171.5(4) . . . . ?
C7 C6 C5 C4 2.0(6) . . . . ?
C8 C6 C5 C4 -179.2(4) . . . . ?
C7 C6 C5 N1 -175.6(4) . . . . ?
C8 C6 C5 N1 3.3(6) . . . . ?
C10 N1 C5 C4 58.7(6) . . . . ?
N2 N1 C5 C4 -127.2(4) . . . . ?
C10 N1 C5 C6 -123.8(4) . . . . ?
N2 N1 C5 C6 50.4(5) . . . . ?
C15 C16 C17 C18 5.8(6) . . . . ?
C15 C16 C17 C19 -166.5(4) . . . . ?
Zn1 O7 C12 O8 -16.8(5) 2_876 . . . ?
Zn1 O7 C12 C13 164.8(2) 2_876 . . . ?
C6 C5 C4 C3 1.9(6) . . . . ?
N1 C5 C4 C3 179.3(4) . . . . ?
C6 C5 C4 C9 -171.3(4) . . . . ?
N1 C5 C4 C9 6.1(6) . . . . ?
C21 N4 N5 C22 -0.2(4) . . . . ?
C18 N4 N5 C22 178.4(3) . . . . ?
C16 C15 C14 C13 -2.4(6) . . . . ?
C20 C15 C14 C13 -177.1(4) . . . . ?
C11 N3 C10 N1 -0.2(4) . . . . ?
Zn2 N3 C10 N1 -172.9(2) . . . . ?
N2 N1 C10 N3 -0.1(4) . . . . ?
C5 N1 C10 N3 174.6(3) . . . . ?
Zn3 O9 C19 O10 73.0(5) 2_776 . . . ?
Zn3 O9 C19 C17 -101.7(4) 2_776 . . . ?
Zn1 O10 C19 O9 -7.4(5) 2_776 . . . ?
Zn1 O10 C19 C17 167.5(3) 2_776 . . . ?
C18 C17 C19 O9 -17.2(6) . . . . ?
C16 C17 C19 O9 154.5(4) . . . . ?
C18 C17 C19 O10 167.7(4) . . . . ?
C16 C17 C19 O10 -20.6(6) . . . . ?
N1 N2 C11 N3 -0.4(5) . . . . ?
C10 N3 C11 N2 0.4(5) . . . . ?
Zn2 N3 C11 N2 172.6(3) . . . . ?
O2 C1 C2 C3 161.7(4) . . . . ?
O1 C1 C2 C3 -17.2(6) . . . . ?
O2 C1 C2 C7 -15.2(6) . . . . ?
O1 C1 C2 C7 165.8(4) . . . . ?
C22 N6 C21 N4 -0.3(4) . . . . ?
Zn1 N6 C21 N4 176.8(2) . . . . ?
N5 N4 C21 N6 0.3(4) . . . . ?
C18 N4 C21 N6 -178.1(3) . . . . ?
Zn4 O11 C20 O12 9.8(6) . . . . ?
Zn4 O11 C20 C15 -168.1(3) . . . . ?
C16 C15 C20 O12 -164.1(4) . . . . ?
C14 C15 C20 O12 10.5(6) . . . . ?
C16 C15 C20 O11 13.9(6) . . . . ?
C14 C15 C20 O11 -171.4(4) . . . . ?
C15 C14 C13 C18 5.3(6) . . . . ?
C15 C14 C13 C12 -175.6(4) . . . . ?
O8 C12 C13 C14 -51.7(6) . . . . ?
O7 C12 C13 C14 126.9(4) . . . . ?
O8 C12 C13 C18 127.4(5) . . . . ?
O7 C12 C13 C18 -54.1(6) . . . . ?
Zn2 O5 C8 O6 15.9(5) 2_675 . . . ?
Zn2 O5 C8 C6 -164.6(3) 2_675 . . . ?
C7 C6 C8 O6 50.4(6) . . . . ?
C5 C6 C8 O6 -128.5(5) . . . . ?
C7 C6 C8 O5 -129.1(4) . . . . ?
C5 C6 C8 O5 52.0(6) . . . . ?
C3 C2 C7 C6 1.8(7) . . . . ?
C1 C2 C7 C6 178.8(4) . . . . ?
C5 C6 C7 C2 -3.9(6) . . . . ?
C8 C6 C7 C2 177.2(4) . . . . ?
C7 C2 C3 C4 2.2(7) . . . . ?
C1 C2 C3 C4 -174.8(4) . . . . ?
C5 C4 C3 C2 -4.0(6) . . . . ?
C9 C4 C3 C2 169.6(4) . . . . ?
C29 C28 C32 C31 -0.7(8) . . . . ?
C25 C28 C32 C31 -179.8(5) . . . . ?
N4 N5 C22 N6 0.0(5) . . . . ?
C21 N6 C22 N5 0.1(5) . . . . ?
Zn1 N6 C22 N5 -176.7(3) . . . . ?
C32 C28 C25 C26 19.0(8) . . . . ?
C29 C28 C25 C26 -160.0(5) . . . . ?
C32 C28 C25 C24 -159.2(5) . . . . ?
C29 C28 C25 C24 21.8(7) . . . . ?
Zn4 O4 C9 O3 -67.5(5) 2_775 . . . ?
Zn4 O4 C9 C4 108.8(4) 2_775 . . . ?
Zn2 O3 C9 O4 4.6(5) 2_775 . . . ?
Zn2 O3 C9 C4 -171.9(3) 2_775 . . . ?
C5 C4 C9 O4 19.1(6) . . . . ?
C3 C4 C9 O4 -154.1(4) . . . . ?
C5 C4 C9 O3 -164.3(4) . . . . ?
C3 C4 C9 O3 22.5(6) . . . . ?
C27 N7 C23 C24 -0.9(9) . . . . ?
Zn4 N7 C23 C24 -173.4(4) . . . . ?
C14 C13 C18 C17 -2.6(6) . . . . ?
C12 C13 C18 C17 178.3(4) . . . . ?
C14 C13 C18 N4 175.6(4) . . . . ?
C12 C13 C18 N4 -3.5(6) . . . . ?
C16 C17 C18 C13 -2.8(6) . . . . ?
C19 C17 C18 C13 168.8(4) . . . . ?
C16 C17 C18 N4 179.1(4) . . . . ?
C19 C17 C18 N4 -9.3(6) . . . . ?
C21 N4 C18 C13 129.9(4) . . . . ?
N5 N4 C18 C13 -48.4(5) . . . . ?
C21 N4 C18 C17 -52.0(6) . . . . ?
N5 N4 C18 C17 129.8(4) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C28 C25 C26 C27 -179.8(6) . . . . ?
C30 N8 C31 C32 2.0(8) . . . . ?
Zn3 N8 C31 C32 -179.3(4) 1_544 . . . ?
C28 C32 C31 N8 -1.3(9) . . . . ?
C26 C25 C24 C23 2.6(8) . . . . ?
C28 C25 C24 C23 -179.1(5) . . . . ?
N7 C23 C24 C25 -1.5(9) . . . . ?
C23 N7 C27 C26 2.0(9) . . . . ?
Zn4 N7 C27 C26 174.8(5) . . . . ?
C25 C26 C27 N7 -0.8(11) . . . . ?
C32 C28 C29 C30 1.9(8) . . . . ?
C25 C28 C29 C30 -179.0(5) . . . . ?
C31 N8 C30 C29 -0.7(7) . . . . ?
Zn3 N8 C30 C29 -179.5(4) 1_544 . . . ?
C28 C29 C30 N8 -1.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_111_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2399b2
_database_code_depnum_ccdc_archive 'CCDC 1945353'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N5 O11 Zn2'
_chemical_formula_weight         674.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2669(4)
_cell_length_b                   9.8502(5)
_cell_length_c                   14.0987(7)
_cell_angle_alpha                95.459(2)
_cell_angle_beta                 102.736(2)
_cell_angle_gamma                96.328(2)
_cell_volume                     1238.12(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5874
_cell_measurement_theta_min      2.374
_cell_measurement_theta_max      27.445

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47174
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4352
_reflns_number_gt                3925
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+0.9387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4352
_refine_ls_number_parameters     403
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34010(3) 0.21258(2) 0.592594(18) 0.01688(8) Uani 1 1 d . . .
Zn2 Zn 0.59378(3) 0.45280(3) 0.746326(18) 0.02003(8) Uani 1 1 d . . .
O9 O 0.49098(19) 0.26701(17) 0.70962(13) 0.0277(4) Uani 1 1 d D . .
O3 O 0.22590(18) 1.02551(15) 0.56226(12) 0.0253(4) Uani 1 1 d . . .
O6 O 0.21266(17) 0.36069(15) 0.57854(12) 0.0248(4) Uani 1 1 d . . .
O1 O -0.25010(17) 0.49010(16) 0.67043(12) 0.0253(4) Uani 1 1 d . . .
O5 O 0.41223(17) 0.51834(16) 0.64086(13) 0.0276(4) Uani 1 1 d . . .
O4 O 0.1780(2) 1.06231(18) 0.70860(15) 0.0423(5) Uani 1 1 d . . .
O2 O -0.2367(2) 0.70259(19) 0.73889(17) 0.0451(5) Uani 1 1 d . . .
N1 N 0.35916(19) 0.77380(17) 0.58540(13) 0.0164(4) Uani 1 1 d . . .
N3 N 0.5432(2) 0.79876(19) 0.51414(14) 0.0222(4) Uani 1 1 d . . .
N4 N 0.5609(2) 0.5902(2) 0.86022(15) 0.0270(5) Uani 1 1 d . . .
N5 N 0.7469(2) 0.3989(2) 0.87331(15) 0.0294(5) Uani 1 1 d . . .
O11 O 0.1266(3) 0.9932(3) 0.8938(2) 0.0736(8) Uani 1 1 d G . .
H11A H 0.1460 1.0263 0.8438 0.110 Uiso 1 1 d G . .
H11B H 0.1720 1.0466 0.9452 0.110 Uiso 1 1 d G . .
N2 N 0.4653(2) 0.8683(2) 0.64727(14) 0.0251(4) Uani 1 1 d . . .
O7 O 0.5745(3) 1.0492(2) 0.82457(18) 0.0553(6) Uani 1 1 d D . .
C16B C 0.713(6) 0.668(5) 1.112(4) 0.048(3) Uani 0.20(5) 1 d P A 2
H16B H 0.7114 0.7387 1.1602 0.057 Uiso 0.20(5) 1 calc PR A 2
O8 O 0.8247(3) 0.9147(3) 0.89319(19) 0.0586(6) Uani 1 1 d D . .
C2 C -0.0500(2) 0.6539(2) 0.65586(15) 0.0160(4) Uani 1 1 d . . .
C8 C 0.2756(2) 0.4822(2) 0.60822(16) 0.0174(4) Uani 1 1 d . . .
C7 C 0.0337(2) 0.5545(2) 0.62887(15) 0.0151(4) Uani 1 1 d . . .
H7 H -0.0038 0.4618 0.6233 0.018 Uiso 1 1 calc R . .
C4 C 0.1348(2) 0.8325(2) 0.63277(16) 0.0179(4) Uani 1 1 d . . .
C9 C 0.1841(2) 0.9852(2) 0.63646(18) 0.0217(5) Uani 1 1 d . . .
C3 C 0.0027(2) 0.7917(2) 0.65941(16) 0.0193(5) Uani 1 1 d . . .
H3 H -0.0514 0.8582 0.6800 0.023 Uiso 1 1 calc R . .
C11 C 0.5736(2) 0.8796(2) 0.60149(18) 0.0249(5) Uani 1 1 d . . .
H11 H 0.6630 0.9375 0.6265 0.030 Uiso 1 1 calc R . .
C5 C 0.2194(2) 0.7317(2) 0.60870(15) 0.0151(4) Uani 1 1 d . . .
C6 C 0.1734(2) 0.5920(2) 0.60999(15) 0.0150(4) Uani 1 1 d . . .
C10 C 0.4072(2) 0.7341(2) 0.50666(17) 0.0212(5) Uani 1 1 d . . .
H10 H 0.3536 0.6707 0.4542 0.025 Uiso 1 1 calc R . .
C1 C -0.1903(2) 0.6145(2) 0.69038(16) 0.0193(5) Uani 1 1 d . . .
C23 C 0.6479(3) 0.5805(3) 0.94985(18) 0.0301(6) Uani 1 1 d . A .
O10 O 0.8725(4) 0.1432(4) 0.6346(3) 0.1036(11) Uani 1 1 d G . .
H10A H 0.7936 0.1331 0.6560 0.155 Uiso 1 1 d G . .
H10B H 0.8666 0.0806 0.5876 0.155 Uiso 1 1 d G . .
C22 C 0.7447(3) 0.4767(3) 0.95733(18) 0.0303(6) Uani 1 1 d . A .
C21 C 0.8330(3) 0.2997(3) 0.8783(2) 0.0410(7) Uani 1 1 d . A .
H21 H 0.8361 0.2472 0.8205 0.049 Uiso 1 1 calc R . .
C15 C 0.6450(3) 0.6670(3) 1.0343(2) 0.0418(7) Uani 1 1 d . . .
C13 C 0.4627(4) 0.7776(3) 0.9336(3) 0.0532(9) Uani 1 1 d . . .
H13 H 0.3989 0.8444 0.9258 0.064 Uiso 1 1 calc R A .
C14 C 0.5487(4) 0.7668(3) 1.0233(3) 0.0542(9) Uani 1 1 d . A .
H14 H 0.5433 0.8260 1.0775 0.065 Uiso 1 1 calc R . .
C12 C 0.4714(3) 0.6860(3) 0.8527(2) 0.0400(7) Uani 1 1 d . A .
H12 H 0.4118 0.6934 0.7915 0.048 Uiso 1 1 calc R . .
C18 C 0.8319(3) 0.4574(3) 1.0491(2) 0.0446(8) Uani 1 1 d . . .
C20 C 0.9190(4) 0.2709(3) 0.9664(3) 0.0539(9) Uani 1 1 d . . .
H20 H 0.9760 0.1989 0.9675 0.065 Uiso 1 1 calc R A .
C17B C 0.791(7) 0.572(5) 1.134(3) 0.047(3) Uani 0.20(5) 1 d P A 2
H17B H 0.8270 0.5634 1.1995 0.057 Uiso 0.20(5) 1 calc PR A 2
C19 C 0.9185(4) 0.3492(4) 1.0505(3) 0.0554(9) Uani 1 1 d . A .
H19 H 0.9760 0.3312 1.1097 0.067 Uiso 1 1 calc R . .
C17A C 0.832(2) 0.5440(15) 1.1330(6) 0.047(3) Uani 0.80(5) 1 d P A 1
H17A H 0.8950 0.5332 1.1924 0.057 Uiso 0.80(5) 1 calc PR A 1
C16A C 0.7433(19) 0.6434(16) 1.1291(10) 0.048(3) Uani 0.80(5) 1 d P A 1
H16A H 0.7428 0.6985 1.1863 0.057 Uiso 0.80(5) 1 calc PR A 1
H8A H 0.794(4) 0.844(3) 0.852(2) 0.080(14) Uiso 1 1 d D . .
H8B H 0.909(3) 0.949(4) 0.888(3) 0.081(15) Uiso 1 1 d D . .
H7A H 0.663(4) 1.020(6) 0.843(4) 0.18(3) Uiso 1 1 d D . .
H7B H 0.521(5) 0.984(4) 0.779(3) 0.13(2) Uiso 1 1 d D . .
H9 H 0.522(3) 0.212(2) 0.7426(19) 0.033(8) Uiso 1 1 d 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
Zn1 O9 1.9011(17) . ?
Zn1 O6 1.9733(15) . ?
Zn1 O3 1.9795(15) 1_545 ?
Zn1 N3 2.0393(18) 2_666 ?
Zn2 O9 1.9345(16) . ?
Zn2 O1 2.0033(15) 1_655 ?
Zn2 N4 2.097(2) . ?
Zn2 N5 2.174(2) . ?
Zn2 O5 2.1858(16) . ?
O3 C9 1.275(3) . ?
O3 Zn1 1.9796(15) 1_565 ?
O6 C8 1.262(3) . ?
O1 C1 1.266(3) . ?
O1 Zn2 2.0033(15) 1_455 ?
O5 C8 1.247(3) . ?
O4 C9 1.225(3) . ?
O2 C1 1.227(3) . ?
N1 C10 1.325(3) . ?
N1 N2 1.364(3) . ?
N1 C5 1.433(3) . ?
N3 C10 1.326(3) . ?
N3 C11 1.357(3) . ?
N3 Zn1 2.0394(18) 2_666 ?
N4 C12 1.320(3) . ?
N4 C23 1.359(3) . ?
N5 C21 1.325(3) . ?
N5 C22 1.353(3) . ?
N2 C11 1.308(3) . ?
C16B C15 1.14(5) . ?
C16B C17B 1.27(6) . ?
C2 C3 1.383(3) . ?
C2 C7 1.390(3) . ?
C2 C1 1.510(3) . ?
C8 C6 1.516(3) . ?
C7 C6 1.395(3) . ?
C4 C3 1.387(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.516(3) . ?
C5 C6 1.398(3) . ?
C23 C15 1.404(4) . ?
C23 C22 1.430(4) . ?
C22 C18 1.407(4) . ?
C21 C20 1.393(4) . ?
C15 C14 1.396(5) . ?
C15 C16A 1.50(2) . ?
C13 C14 1.359(5) . ?
C13 C12 1.408(4) . ?
C18 C17A 1.391(14) . ?
C18 C19 1.402(5) . ?
C18 C17B 1.70(6) . ?
C20 C19 1.353(5) . ?
C17A C16A 1.346(12) . ?

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
O9 Zn1 O6 106.72(7) . . ?
O9 Zn1 O3 122.08(7) . 1_545 ?
O6 Zn1 O3 113.48(7) . 1_545 ?
O9 Zn1 N3 103.61(8) . 2_666 ?
O6 Zn1 N3 111.40(7) . 2_666 ?
O3 Zn1 N3 98.63(7) 1_545 2_666 ?
O9 Zn2 O1 111.09(7) . 1_655 ?
O9 Zn2 N4 124.33(8) . . ?
O1 Zn2 N4 124.32(7) 1_655 . ?
O9 Zn2 N5 93.45(7) . . ?
O1 Zn2 N5 95.05(7) 1_655 . ?
N4 Zn2 N5 77.81(8) . . ?
O9 Zn2 O5 87.45(7) . . ?
O1 Zn2 O5 95.84(7) 1_655 . ?
N4 Zn2 O5 91.75(7) . . ?
N5 Zn2 O5 167.94(7) . . ?
Zn1 O9 Zn2 123.11(9) . . ?
C9 O3 Zn1 111.95(14) . 1_565 ?
C8 O6 Zn1 117.14(14) . . ?
C1 O1 Zn2 110.52(14) . 1_455 ?
C8 O5 Zn2 137.26(14) . . ?
C10 N1 N2 109.79(17) . . ?
C10 N1 C5 129.01(18) . . ?
N2 N1 C5 121.20(17) . . ?
C10 N3 C11 103.83(18) . . ?
C10 N3 Zn1 125.20(16) . 2_666 ?
C11 N3 Zn1 130.65(15) . 2_666 ?
C12 N4 C23 118.3(2) . . ?
C12 N4 Zn2 127.14(19) . . ?
C23 N4 Zn2 114.52(17) . . ?
C21 N5 C22 118.5(2) . . ?
C21 N5 Zn2 128.87(19) . . ?
C22 N5 Zn2 112.60(17) . . ?
C11 N2 N1 103.20(18) . . ?
C15 C16B C17B 120(5) . . ?
C3 C2 C7 119.48(19) . . ?
C3 C2 C1 119.26(19) . . ?
C7 C2 C1 121.02(19) . . ?
O5 C8 O6 126.0(2) . . ?
O5 C8 C6 117.62(19) . . ?
O6 C8 C6 116.25(18) . . ?
C2 C7 C6 120.83(19) . . ?
C3 C4 C5 118.48(19) . . ?
C3 C4 C9 118.29(19) . . ?
C5 C4 C9 123.15(19) . . ?
O4 C9 O3 124.2(2) . . ?
O4 C9 C4 118.6(2) . . ?
O3 C9 C4 117.21(19) . . ?
C2 C3 C4 121.2(2) . . ?
N2 C11 N3 113.7(2) . . ?
C4 C5 C6 121.61(19) . . ?
C4 C5 N1 118.67(18) . . ?
C6 C5 N1 119.69(18) . . ?
C7 C6 C5 118.03(18) . . ?
C7 C6 C8 117.75(18) . . ?
C5 C6 C8 123.48(18) . . ?
N1 C10 N3 109.53(19) . . ?
O2 C1 O1 123.7(2) . . ?
O2 C1 C2 118.6(2) . . ?
O1 C1 C2 117.56(19) . . ?
N4 C23 C15 122.7(3) . . ?
N4 C23 C22 117.9(2) . . ?
C15 C23 C22 119.4(3) . . ?
N5 C22 C18 122.5(3) . . ?
N5 C22 C23 117.1(2) . . ?
C18 C22 C23 120.4(3) . . ?
N5 C21 C20 122.7(3) . . ?
C16B C15 C14 115(3) . . ?
C16B C15 C23 128(3) . . ?
C14 C15 C23 117.2(3) . . ?
C16B C15 C16A 11(3) . . ?
C14 C15 C16A 125.3(7) . . ?
C23 C15 C16A 117.5(6) . . ?
C14 C13 C12 119.0(3) . . ?
C13 C14 C15 120.2(3) . . ?
N4 C12 C13 122.6(3) . . ?
C17A C18 C19 122.4(8) . . ?
C17A C18 C22 120.8(8) . . ?
C19 C18 C22 116.8(3) . . ?
C17A C18 C17B 14.8(16) . . ?
C19 C18 C17B 136.2(19) . . ?
C22 C18 C17B 107(2) . . ?
C19 C20 C21 119.2(3) . . ?
C16B C17B C18 124(4) . . ?
C20 C19 C18 120.4(3) . . ?
C16A C17A C18 120.6(7) . . ?
C17A C16A C15 121.3(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
O6 Zn1 O9 Zn2 -42.27(12) . . . . ?
O3 Zn1 O9 Zn2 -175.06(8) 1_545 . . . ?
N3 Zn1 O9 Zn2 75.43(12) 2_666 . . . ?
O1 Zn2 O9 Zn1 -77.67(12) 1_655 . . . ?
N4 Zn2 O9 Zn1 107.99(12) . . . . ?
N5 Zn2 O9 Zn1 -174.43(11) . . . . ?
O5 Zn2 O9 Zn1 17.61(11) . . . . ?
O9 Zn1 O6 C8 34.07(18) . . . . ?
O3 Zn1 O6 C8 171.39(15) 1_545 . . . ?
N3 Zn1 O6 C8 -78.37(17) 2_666 . . . ?
O9 Zn2 O5 C8 32.1(2) . . . . ?
O1 Zn2 O5 C8 143.0(2) 1_655 . . . ?
N4 Zn2 O5 C8 -92.2(2) . . . . ?
N5 Zn2 O5 C8 -62.5(4) . . . . ?
O9 Zn2 N4 C12 -95.8(2) . . . . ?
O1 Zn2 N4 C12 90.6(2) 1_655 . . . ?
N5 Zn2 N4 C12 178.4(2) . . . . ?
O5 Zn2 N4 C12 -7.7(2) . . . . ?
O9 Zn2 N4 C23 87.31(17) . . . . ?
O1 Zn2 N4 C23 -86.30(17) 1_655 . . . ?
N5 Zn2 N4 C23 1.50(16) . . . . ?
O5 Zn2 N4 C23 175.42(16) . . . . ?
O9 Zn2 N5 C21 52.3(2) . . . . ?
O1 Zn2 N5 C21 -59.2(2) 1_655 . . . ?
N4 Zn2 N5 C21 176.7(2) . . . . ?
O5 Zn2 N5 C21 146.3(3) . . . . ?
O9 Zn2 N5 C22 -124.54(16) . . . . ?
O1 Zn2 N5 C22 123.92(16) 1_655 . . . ?
N4 Zn2 N5 C22 -0.14(16) . . . . ?
O5 Zn2 N5 C22 -30.6(4) . . . . ?
C10 N1 N2 C11 -0.4(2) . . . . ?
C5 N1 N2 C11 -179.83(19) . . . . ?
Zn2 O5 C8 O6 -47.1(4) . . . . ?
Zn2 O5 C8 C6 128.65(19) . . . . ?
Zn1 O6 C8 O5 4.1(3) . . . . ?
Zn1 O6 C8 C6 -171.73(14) . . . . ?
C3 C2 C7 C6 3.1(3) . . . . ?
C1 C2 C7 C6 -171.12(19) . . . . ?
Zn1 O3 C9 O4 18.6(3) 1_565 . . . ?
Zn1 O3 C9 C4 -163.33(15) 1_565 . . . ?
C3 C4 C9 O4 45.4(3) . . . . ?
C5 C4 C9 O4 -131.3(2) . . . . ?
C3 C4 C9 O3 -132.8(2) . . . . ?
C5 C4 C9 O3 50.5(3) . . . . ?
C7 C2 C3 C4 2.6(3) . . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C5 C4 C3 C2 -4.4(3) . . . . ?
C9 C4 C3 C2 178.7(2) . . . . ?
N1 N2 C11 N3 0.3(3) . . . . ?
C10 N3 C11 N2 0.0(3) . . . . ?
Zn1 N3 C11 N2 173.55(16) 2_666 . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C5 C6 177.3(2) . . . . ?
C3 C4 C5 N1 -177.24(19) . . . . ?
C9 C4 C5 N1 -0.6(3) . . . . ?
C10 N1 C5 C4 -126.4(2) . . . . ?
N2 N1 C5 C4 53.0(3) . . . . ?
C10 N1 C5 C6 55.7(3) . . . . ?
N2 N1 C5 C6 -124.9(2) . . . . ?
C2 C7 C6 C5 -6.7(3) . . . . ?
C2 C7 C6 C8 163.75(19) . . . . ?
C4 C5 C6 C7 4.9(3) . . . . ?
N1 C5 C6 C7 -177.30(18) . . . . ?
C4 C5 C6 C8 -165.0(2) . . . . ?
N1 C5 C6 C8 12.8(3) . . . . ?
O5 C8 C6 C7 -144.1(2) . . . . ?
O6 C8 C6 C7 32.0(3) . . . . ?
O5 C8 C6 C5 25.8(3) . . . . ?
O6 C8 C6 C5 -158.0(2) . . . . ?
N2 N1 C10 N3 0.4(3) . . . . ?
C5 N1 C10 N3 179.8(2) . . . . ?
C11 N3 C10 N1 -0.2(3) . . . . ?
Zn1 N3 C10 N1 -174.27(14) 2_666 . . . ?
Zn2 O1 C1 O2 -9.2(3) 1_455 . . . ?
Zn2 O1 C1 C2 168.01(15) 1_455 . . . ?
C3 C2 C1 O2 -14.8(3) . . . . ?
C7 C2 C1 O2 159.4(2) . . . . ?
C3 C2 C1 O1 167.8(2) . . . . ?
C7 C2 C1 O1 -17.9(3) . . . . ?
C12 N4 C23 C15 0.7(3) . . . . ?
Zn2 N4 C23 C15 177.88(18) . . . . ?
C12 N4 C23 C22 -179.8(2) . . . . ?
Zn2 N4 C23 C22 -2.7(3) . . . . ?
C21 N5 C22 C18 1.0(4) . . . . ?
Zn2 N5 C22 C18 178.24(19) . . . . ?
C21 N5 C22 C23 -178.4(2) . . . . ?
Zn2 N5 C22 C23 -1.2(3) . . . . ?
N4 C23 C22 N5 2.6(3) . . . . ?
C15 C23 C22 N5 -177.9(2) . . . . ?
N4 C23 C22 C18 -176.8(2) . . . . ?
C15 C23 C22 C18 2.6(4) . . . . ?
C22 N5 C21 C20 1.1(4) . . . . ?
Zn2 N5 C21 C20 -175.6(2) . . . . ?
C17B C16B C15 C14 171(5) . . . . ?
C17B C16B C15 C23 -9(7) . . . . ?
C17B C16B C15 C16A -1(11) . . . . ?
N4 C23 C15 C16B -180(3) . . . . ?
C22 C23 C15 C16B 1(3) . . . . ?
N4 C23 C15 C14 -0.5(4) . . . . ?
C22 C23 C15 C14 -180.0(2) . . . . ?
N4 C23 C15 C16A 178.4(5) . . . . ?
C22 C23 C15 C16A -1.0(5) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C16B C15 C14 C13 179(3) . . . . ?
C23 C15 C14 C13 -0.1(4) . . . . ?
C16A C15 C14 C13 -179.0(5) . . . . ?
C23 N4 C12 C13 -0.2(4) . . . . ?
Zn2 N4 C12 C13 -177.0(2) . . . . ?
C14 C13 C12 N4 -0.4(4) . . . . ?
N5 C22 C18 C17A 176.6(6) . . . . ?
C23 C22 C18 C17A -4.0(6) . . . . ?
N5 C22 C18 C19 -2.3(4) . . . . ?
C23 C22 C18 C19 177.1(2) . . . . ?
N5 C22 C18 C17B -178.1(17) . . . . ?
C23 C22 C18 C17B 1.4(17) . . . . ?
N5 C21 C20 C19 -1.8(5) . . . . ?
C15 C16B C17B C18 14(9) . . . . ?
C17A C18 C17B C16B 152(11) . . . . ?
C19 C18 C17B C16B 176(4) . . . . ?
C22 C18 C17B C16B -10(6) . . . . ?
C21 C20 C19 C18 0.4(5) . . . . ?
C17A C18 C19 C20 -177.3(6) . . . . ?
C22 C18 C19 C20 1.5(4) . . . . ?
C17B C18 C19 C20 176(2) . . . . ?
C19 C18 C17A C16A -177.5(8) . . . . ?
C22 C18 C17A C16A 3.7(12) . . . . ?
C17B C18 C17A C16A -17(7) . . . . ?
C18 C17A C16A C15 -2.1(15) . . . . ?
C16B C15 C16A C17A -172(16) . . . . ?
C14 C15 C16A C17A 179.6(8) . . . . ?
C23 C15 C16A C17A 0.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_222
_audit_block_doi                 10.5517/ccdc.csd.cc24jhry
_database_code_depnum_ccdc_archive 'CCDC 1982070'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_audit_creation_date             2020-02-14
_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         '0.5(C70 H38 Cu4 N14 O14)'
_chemical_formula_sum            'C35 H19 Cu2 N7 O7'
_chemical_formula_weight         776.65
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.9614(12)
_cell_length_b                   17.775(2)
_cell_length_c                   19.243(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.947(2)
_cell_angle_gamma                90
_cell_volume                     3320.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.189
_cell_measurement_theta_min      2.390
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0453 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.7986.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3330
_reflns_number_total             4032
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.573
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.104
_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)+(0.1403P)²+26.5321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1'-C1 \\sim C1-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
N3 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O1') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) = Uanis(O1')
4. Others
 Sof(O1')=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Fixed Sof: N2(0.5) N1(0.5) C7(0.5) H7(0.5) N3(0.5) C8(0.5) H8(0.5)
5.a :
 N2(N1,C7,N3,C8)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C17(H17), C11(H11), C16(H16), C20(H20), C10(H10), C19(H19),
 C18(H18), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.12753(7) 0.43947(4) 0.32647(3) 0.0373(3) Uani 1 1 d . . . . .
O3 O 0.3887(4) 0.8288(2) 0.2231(3) 0.0480(11) Uani 1 1 d . . . . .
O2 O 0.2888(5) 0.4815(2) 0.2949(2) 0.0470(10) Uani 1 1 d . . . . .
O1' O 0.2223(17) 0.5862(7) 0.3413(9) 0.081(4) Uani 0.82(4) 1 d D U . A 2
O4 O 0.000000 0.4861(3) 0.250000 0.0425(13) Uani 1 2 d S T P . .
N5 N -0.0119(6) 0.4313(3) 0.3908(3) 0.0468(12) Uani 1 1 d . . . . .
C2 C 0.4007(5) 0.5943(3) 0.2770(3) 0.0324(10) Uani 1 1 d . . . . .
N4 N 0.2513(6) 0.3929(3) 0.4131(3) 0.0520(13) Uani 1 1 d . . . . .
C5 C 0.500000 0.7127(4) 0.250000 0.0281(13) Uani 1 2 d S T P . .
C4 C 0.4007(5) 0.6725(3) 0.2760(3) 0.0309(10) Uani 1 1 d . . . . .
C3 C 0.500000 0.5555(4) 0.250000 0.0359(15) Uani 1 2 d S T P . .
H3 H 0.500000 0.503129 0.250000 0.043 Uiso 1 2 calc RS T P . .
C6 C 0.500000 0.7974(3) 0.250000 0.0299(13) Uani 1 2 d S T P . .
C1 C 0.2994(7) 0.5510(3) 0.3086(3) 0.0457(14) Uani 1 1 d D . . . .
C13 C 0.0474(9) 0.4023(4) 0.4558(3) 0.0538(17) Uani 1 1 d . . . . .
C14 C 0.1872(9) 0.3804(4) 0.4673(3) 0.0579(19) Uani 1 1 d . . . . .
C15 C 0.2568(12) 0.3481(5) 0.5326(4) 0.080(3) Uani 1 1 d . . . . .
C12 C -0.0237(11) 0.3951(5) 0.5103(4) 0.071(3) Uani 1 1 d . . . . .
C9 C -0.1424(8) 0.4522(4) 0.3780(4) 0.0568(18) Uani 1 1 d . . . . .
H9 H -0.183753 0.470727 0.333112 0.068 Uiso 1 1 calc R . . . .
C17 C 0.0480(16) 0.3633(7) 0.5770(5) 0.095(4) Uani 1 1 d . . . . .
H17 H 0.002118 0.357679 0.613767 0.114 Uiso 1 1 calc R . . . .
C11 C -0.1622(11) 0.4201(6) 0.4959(4) 0.079(3) Uani 1 1 d . . . . .
H11 H -0.212874 0.417942 0.531023 0.094 Uiso 1 1 calc R . . . .
C16 C 0.1780(16) 0.3418(7) 0.5870(5) 0.100(4) Uani 1 1 d . . . . .
H16 H 0.220713 0.321670 0.631053 0.120 Uiso 1 1 calc R . . . .
C20 C 0.3811(9) 0.3709(5) 0.4214(5) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.425308 0.377989 0.384134 0.087 Uiso 1 1 calc R . . . .
C10 C -0.2198(9) 0.4473(5) 0.4297(4) 0.068(2) Uani 1 1 d . . . . .
H10 H -0.311336 0.462633 0.418992 0.082 Uiso 1 1 calc R . . . .
C19 C 0.4531(12) 0.3376(6) 0.4843(6) 0.092(3) Uani 1 1 d . . . . .
H19 H 0.543683 0.321978 0.488388 0.110 Uiso 1 1 calc R . . . .
C18 C 0.3904(14) 0.3278(6) 0.5403(5) 0.094(3) Uani 1 1 d . . . . .
H18 H 0.439093 0.307433 0.583039 0.112 Uiso 1 1 calc R . . . .
N2 N 0.3240(9) 0.7336(6) 0.3737(5) 0.070(3) Uani 0.5 1 d . U . . .
N1 N 0.2976(8) 0.7123(5) 0.3064(4) 0.043(2) Uani 0.5 1 d G U . . .
C7 C 0.1689(9) 0.7302(7) 0.2773(5) 0.069(3) Uani 0.5 1 d G U . . .
H7 H 0.123488 0.721542 0.230254 0.083 Uiso 0.5 1 calc R . . . .
N3 N 0.1157(10) 0.7626(8) 0.3267(6) 0.087(4) Uani 0.5 1 d G U . . .
C8 C 0.2116(11) 0.7647(7) 0.3862(6) 0.073(4) Uani 0.5 1 d G U . . .
H8 H 0.201669 0.784546 0.429501 0.088 Uiso 0.5 1 calc R . . . .
O1 O 0.281(7) 0.568(3) 0.369(2) 0.081(4) Uani 0.18(4) 1 d D U . A 1


_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 O3 2.176(4) 4_545 ?
Cu1 O2 1.986(4) . ?
Cu1 O4 1.905(3) . ?
Cu1 N5 2.062(5) . ?
Cu1 N4 2.016(6) . ?
O3 C6 1.246(5) . ?
O2 C1 1.262(7) . ?
O1' C1 1.262(9) . ?
N5 C13 1.360(9) . ?
N5 C9 1.321(10) . ?
C2 C4 1.391(7) . ?
C2 C3 1.398(6) . ?
C2 C1 1.502(7) . ?
N4 C14 1.358(9) . ?
N4 C20 1.325(11) . ?
C5 C4 1.400(6) 2_655 ?
C5 C4 1.400(6) . ?
C5 C6 1.505(9) . ?
C4 N1 1.472(9) . ?
C3 H3 0.9300 . ?
C1 O1 1.252(19) . ?
C13 C14 1.415(12) . ?
C13 C12 1.396(10) . ?
C14 C15 1.413(11) . ?
C15 C16 1.447(15) . ?
C15 C18 1.355(16) . ?
C12 C17 1.438(14) . ?
C12 C11 1.416(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.322(17) . ?
C11 H11 0.9300 . ?
C11 C10 1.364(13) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.395(13) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.371(16) . ?
C18 H18 0.9300 . ?
N2 N1 1.318(7) . ?
N2 C8 1.318(7) . ?
N1 C7 1.318(7) . ?
C7 H7 0.9300 . ?
C7 N3 1.319(7) . ?
N3 C8 1.318(7) . ?
C8 H8 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
O2 Cu1 O3 101.07(18) . 4_545 ?
O2 Cu1 N5 155.48(19) . . ?
O2 Cu1 N4 91.2(2) . . ?
O4 Cu1 O3 94.79(19) . 4_545 ?
O4 Cu1 O2 92.57(15) . . ?
O4 Cu1 N5 94.12(17) . . ?
O4 Cu1 N4 174.89(19) . . ?
N5 Cu1 O3 101.84(19) . 4_545 ?
N4 Cu1 O3 87.9(2) . 4_545 ?
N4 Cu1 N5 81.0(2) . . ?
C6 O3 Cu1 124.0(3) . 4 ?
C1 O2 Cu1 109.9(4) . . ?
Cu1 O4 Cu1 128.4(3) . 2 ?
C13 N5 Cu1 111.5(5) . . ?
C9 N5 Cu1 129.5(5) . . ?
C9 N5 C13 119.0(6) . . ?
C4 C2 C3 119.1(5) . . ?
C4 C2 C1 121.3(5) . . ?
C3 C2 C1 119.6(5) . . ?
C14 N4 Cu1 113.4(5) . . ?
C20 N4 Cu1 128.3(6) . . ?
C20 N4 C14 118.3(7) . . ?
C4 C5 C4 118.7(6) . 2_655 ?
C4 C5 C6 120.7(3) 2_655 . ?
C4 C5 C6 120.7(3) . . ?
C2 C4 C5 121.1(5) . . ?
C2 C4 N1 118.2(5) . . ?
C5 C4 N1 120.6(5) . . ?
C2 C3 C2 120.8(6) 2_655 . ?
C2 C3 H3 119.6 . . ?
C2 C3 H3 119.6 2_655 . ?
O3 C6 O3 126.7(6) 2_655 . ?
O3 C6 C5 116.6(3) 2_655 . ?
O3 C6 C5 116.6(3) . . ?
O2 C1 C2 116.7(5) . . ?
O1' C1 O2 123.9(7) . . ?
O1' C1 C2 119.1(7) . . ?
O1 C1 O2 114(3) . . ?
O1 C1 C2 120(2) . . ?
N5 C13 C14 117.3(6) . . ?
N5 C13 C12 122.5(8) . . ?
C12 C13 C14 120.3(7) . . ?
N4 C14 C13 116.8(6) . . ?
N4 C14 C15 121.8(9) . . ?
C15 C14 C13 121.4(8) . . ?
C14 C15 C16 115.9(11) . . ?
C18 C15 C14 118.6(9) . . ?
C18 C15 C16 125.4(10) . . ?
C13 C12 C17 118.2(10) . . ?
C13 C12 C11 117.5(8) . . ?
C11 C12 C17 124.4(8) . . ?
N5 C9 H9 119.0 . . ?
N5 C9 C10 122.0(8) . . ?
C10 C9 H9 119.0 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(9) . . ?
C16 C17 H17 119.4 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.7 . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 123.0(9) . . ?
C17 C16 H16 118.5 . . ?
N4 C20 H20 119.1 . . ?
N4 C20 C19 121.9(10) . . ?
C19 C20 H20 119.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10 119.8 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(11) . . ?
C18 C19 H19 120.0 . . ?
C15 C18 C19 119.3(9) . . ?
C15 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C8 N2 N1 108.0 . . ?
N2 N1 C4 121.7(6) . . ?
C7 N1 C4 130.3(6) . . ?
C7 N1 N2 108.0 . . ?
N1 C7 H7 126.0 . . ?
N1 C7 N3 108.0 . . ?
N3 C7 H7 126.0 . . ?
C8 N3 C7 108.0 . . ?
N2 C8 H8 126.0 . . ?
N3 C8 N2 108.0 . . ?
N3 C8 H8 126.0 . . ?

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 O3 C6 O3 28.2(2) 4 . . 2_655 ?
Cu1 O3 C6 C5 -151.8(2) 4 . . . ?
Cu1 O2 C1 O1' 3.8(14) . . . . ?
Cu1 O2 C1 C2 -169.8(4) . . . . ?
Cu1 O2 C1 O1 43(4) . . . . ?
Cu1 N5 C13 C14 -2.6(7) . . . . ?
Cu1 N5 C13 C12 176.4(5) . . . . ?
Cu1 N5 C9 C10 -175.4(5) . . . . ?
Cu1 N4 C14 C13 -0.8(7) . . . . ?
Cu1 N4 C14 C15 180.0(6) . . . . ?
Cu1 N4 C20 C19 -178.3(7) . . . . ?
N5 C13 C14 N4 2.3(9) . . . . ?
N5 C13 C14 C15 -178.5(6) . . . . ?
N5 C13 C12 C17 179.5(7) . . . . ?
N5 C13 C12 C11 -0.7(10) . . . . ?
N5 C9 C10 C11 -0.2(12) . . . . ?
C2 C4 N1 N2 92.0(9) . . . . ?
C2 C4 N1 C7 -84.8(10) . . . . ?
N4 C14 C15 C16 176.8(8) . . . . ?
N4 C14 C15 C18 -1.3(12) . . . . ?
N4 C20 C19 C18 -1.0(16) . . . . ?
C5 C4 N1 N2 -85.0(8) . . . . ?
C5 C4 N1 C7 98.3(9) . . . . ?
C4 C2 C3 C2 0.7(3) . . . 2_655 ?
C4 C2 C1 O2 166.5(6) . . . . ?
C4 C2 C1 O1' -7.3(14) . . . . ?
C4 C2 C1 O1 -49(4) . . . . ?
C4 C5 C4 C2 0.7(4) 2_655 . . . ?
C4 C5 C4 N1 177.6(6) 2_655 . . . ?
C4 C5 C6 O3 129.2(4) 2_655 . . . ?
C4 C5 C6 O3 129.2(4) . . . 2_655 ?
C4 C5 C6 O3 -50.8(4) 2_655 . . 2_655 ?
C4 C5 C6 O3 -50.8(4) . . . . ?
C4 N1 C7 N3 177.1(10) . . . . ?
C3 C2 C4 C5 -1.4(7) . . . . ?
C3 C2 C4 N1 -178.4(5) . . . . ?
C3 C2 C1 O2 -15.5(8) . . . . ?
C3 C2 C1 O1' 170.6(12) . . . . ?
C3 C2 C1 O1 129(4) . . . . ?
C6 C5 C4 C2 -179.3(4) . . . . ?
C6 C5 C4 N1 -2.4(6) . . . . ?
C1 C2 C4 C5 176.5(5) . . . . ?
C1 C2 C4 N1 -0.4(8) . . . . ?
C1 C2 C3 C2 -177.3(6) . . . 2_655 ?
C13 N5 C9 C10 1.7(10) . . . . ?
C13 C14 C15 C16 -2.3(12) . . . . ?
C13 C14 C15 C18 179.5(8) . . . . ?
C13 C12 C17 C16 0.4(14) . . . . ?
C13 C12 C11 C10 2.1(11) . . . . ?
C14 N4 C20 C19 -1.6(12) . . . . ?
C14 C13 C12 C17 -1.5(11) . . . . ?
C14 C13 C12 C11 178.2(7) . . . . ?
C14 C15 C16 C17 1.2(16) . . . . ?
C14 C15 C18 C19 -1.4(15) . . . . ?
C12 C13 C14 N4 -176.6(6) . . . . ?
C12 C13 C14 C15 2.6(10) . . . . ?
C12 C17 C16 C15 -0.3(18) . . . . ?
C12 C11 C10 C9 -1.7(12) . . . . ?
C9 N5 C13 C14 179.8(6) . . . . ?
C9 N5 C13 C12 -1.2(9) . . . . ?
C17 C12 C11 C10 -178.1(8) . . . . ?
C11 C12 C17 C16 -179.3(10) . . . . ?
C16 C15 C18 C19 -179.4(10) . . . . ?
C20 N4 C14 C13 -178.0(6) . . . . ?
C20 N4 C14 C15 2.8(10) . . . . ?
C20 C19 C18 C15 2.6(17) . . . . ?
C18 C15 C16 C17 179.2(11) . . . . ?
N2 N1 C7 N3 0.0 . . . . ?
N1 N2 C8 N3 0.0 . . . . ?
N1 C7 N3 C8 0.0 . . . . ?
C7 N3 C8 N2 0.0 . . . . ?
C8 N2 N1 C4 -177.4(9) . . . . ?
C8 N2 N1 C7 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc2399d4
_database_code_depnum_ccdc_archive 'CCDC 1945355'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Chen'
;Yanan University
China
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Cu2 N5 O11'
_chemical_formula_weight         670.53

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2751(19)
_cell_length_b                   9.8616(17)
_cell_length_c                   14.100(3)
_cell_angle_alpha                95.512(7)
_cell_angle_beta                 102.830(6)
_cell_angle_gamma                96.382(6)
_cell_volume                     1240.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8540
_cell_measurement_theta_min      2.475
_cell_measurement_theta_max      25.845

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47427
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4352
_reflns_number_gt                3810
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.7774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4352
_refine_ls_number_parameters     393
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65976(3) 0.78763(3) 0.90744(2) 0.01513(9) Uani 1 1 d . . .
Cu2 Cu 0.40611(3) 0.54740(3) 0.75368(2) 0.01863(9) Uani 1 1 d . . .
O5 O 0.7741(2) -0.02528(17) 0.93761(13) 0.0283(4) Uani 1 1 d . . .
O1 O 0.78720(19) 0.63971(16) 0.92137(14) 0.0270(4) Uani 1 1 d . . .
O7 O 0.5091(2) 0.7332(2) 0.79065(15) 0.0303(5) Uani 1 1 d . . .
O3 O 1.25005(19) 0.51013(17) 0.82934(13) 0.0273(4) Uani 1 1 d . . .
O2 O 0.58776(19) 0.48206(18) 0.85902(15) 0.0301(4) Uani 1 1 d . . .
O6 O 0.8224(3) -0.06216(19) 0.79157(16) 0.0449(6) Uani 1 1 d . . .
O4 O 1.2364(2) 0.2975(2) 0.76091(19) 0.0490(6) Uani 1 1 d . . .
N5 N 0.2530(2) 0.6008(2) 0.62663(17) 0.0315(5) Uani 1 1 d . . .
N1 N 0.6408(2) 0.22645(19) 0.91450(15) 0.0186(4) Uani 1 1 d . . .
N3 N 0.4567(2) 0.2014(2) 0.98570(16) 0.0244(5) Uani 1 1 d . . .
N4 N 0.4390(2) 0.4098(2) 0.63975(17) 0.0295(5) Uani 1 1 d . . .
O9 O 0.8737(4) 0.0066(3) 0.6061(2) 0.0774(9) Uani 1 1 d G . .
H9A H 0.8497 -0.0236 0.6558 0.116 Uiso 1 1 d G . .
H9B H 0.8193 -0.0398 0.5541 0.116 Uiso 1 1 d G . .
N2 N 0.5344(2) 0.1319(2) 0.85250(16) 0.0273(5) Uani 1 1 d . . .
O10 O 0.4261(3) -0.0491(2) 0.67525(19) 0.0586(7) Uani 1 1 d G . .
H10A H 0.3397 -0.0267 0.6549 0.088 Uiso 1 1 d GD . .
H10B H 0.4778 0.0127 0.7197 0.088 Uiso 1 1 d G . .
O11 O 0.1747(3) 0.0854(3) 0.6067(2) 0.0621(7) Uani 1 1 d G . .
H11A H 0.1102 0.0346 0.6265 0.093 Uiso 1 1 d GD . .
H11B H 0.2052 0.1582 0.6469 0.093 Uiso 1 1 d G . .
C4 C 1.0497(3) 0.3465(2) 0.84425(17) 0.0175(5) Uani 1 1 d . . .
C1 C 0.7240(3) 0.5180(2) 0.89180(18) 0.0192(5) Uani 1 1 d . . .
C3 C 0.9660(2) 0.4456(2) 0.87098(17) 0.0169(5) Uani 1 1 d . . .
H3 H 1.0034 0.5382 0.8763 0.020 Uiso 1 1 calc R . .
C6 C 0.8653(3) 0.1678(2) 0.86722(18) 0.0201(5) Uani 1 1 d . . .
C10 C 1.1904(3) 0.3860(3) 0.80964(18) 0.0218(5) Uani 1 1 d . . .
C5 C 0.9972(3) 0.2085(2) 0.84077(18) 0.0214(5) Uani 1 1 d . . .
H5 H 1.0514 0.1421 0.8203 0.026 Uiso 1 1 calc R . .
C7 C 0.7805(3) 0.2684(2) 0.89129(17) 0.0173(5) Uani 1 1 d . . .
C2 C 0.8271(2) 0.4086(2) 0.88997(17) 0.0158(5) Uani 1 1 d . . .
C11 C 0.8163(3) 0.0148(2) 0.8637(2) 0.0240(6) Uani 1 1 d . . .
O8 O 0.8687(4) 0.1421(5) 1.1347(3) 0.1081(12) Uani 1 1 d G . .
H8A H 0.8745 0.0909 1.0841 0.162 Uiso 1 1 d G . .
H8B H 0.9548 0.1624 1.1731 0.162 Uiso 1 1 d G . .
C8 C 0.5930(3) 0.2661(2) 0.99338(19) 0.0225(5) Uani 1 1 d . . .
H8 H 0.6466 0.3295 1.0459 0.027 Uiso 1 1 calc R . .
C9 C 0.4264(3) 0.1197(3) 0.8984(2) 0.0266(6) Uani 1 1 d . . .
H9 H 0.3374 0.0609 0.8737 0.032 Uiso 1 1 calc R . .
C23 C 0.3517(3) 0.4194(3) 0.5499(2) 0.0321(7) Uani 1 1 d . A .
C21 C 0.1670(3) 0.7003(3) 0.6217(3) 0.0436(8) Uani 1 1 d . A .
H21 H 0.1642 0.7530 0.6794 0.052 Uiso 1 1 calc R . .
C16B C 0.253(2) 0.360(2) 0.3710(11) 0.042(4) Uani 0.71(5) 1 d P A 2
H16B H 0.2523 0.3049 0.3135 0.051 Uiso 0.71(5) 1 calc PR A 2
C22 C 0.2551(3) 0.5233(3) 0.5427(2) 0.0321(7) Uani 1 1 d . A .
C15 C 0.3550(4) 0.3335(3) 0.4657(2) 0.0458(9) Uani 1 1 d . . .
C14 C 0.4514(4) 0.2335(4) 0.4766(3) 0.0587(11) Uani 1 1 d . A .
H14 H 0.4567 0.1743 0.4224 0.070 Uiso 1 1 calc R . .
C13 C 0.5378(4) 0.2230(3) 0.5670(3) 0.0557(10) Uani 1 1 d . . .
H13 H 0.6017 0.1566 0.5750 0.067 Uiso 1 1 calc R A .
C12 C 0.5286(4) 0.3139(3) 0.6474(3) 0.0435(8) Uani 1 1 d . A .
H12 H 0.5879 0.3065 0.7087 0.052 Uiso 1 1 calc R . .
C18 C 0.1682(4) 0.5426(3) 0.4507(2) 0.0474(9) Uani 1 1 d . . .
C20 C 0.0810(4) 0.7290(4) 0.5336(3) 0.0568(10) Uani 1 1 d . . .
H20 H 0.0240 0.8009 0.5327 0.068 Uiso 1 1 calc R A .
C17B C 0.164(2) 0.4571(19) 0.3659(10) 0.048(3) Uani 0.71(5) 1 d P A 2
H17B H 0.1013 0.4678 0.3067 0.058 Uiso 0.71(5) 1 calc PR A 2
C19 C 0.0814(4) 0.6509(4) 0.4494(3) 0.0592(11) Uani 1 1 d . A .
H19 H 0.0238 0.6689 0.3903 0.071 Uiso 1 1 calc R . .
H7 H 0.478(4) 0.785(3) 0.759(2) 0.041(10) Uiso 1 1 d . . .
C17A C 0.204(6) 0.434(5) 0.369(3) 0.048(3) Uani 0.29(5) 1 d P A 1
H17A H 0.1597 0.4431 0.3042 0.058 Uiso 0.29(5) 1 calc PR A 1
C16A C 0.290(4) 0.329(4) 0.381(3) 0.042(4) Uani 0.29(5) 1 d P A 1
H16A H 0.2972 0.2639 0.3304 0.051 Uiso 0.29(5) 1 calc PR A 1


_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 O7 1.896(2) . ?
Cu1 O1 1.9745(17) . ?
Cu1 O5 1.9808(17) 1_565 ?
Cu1 N3 2.041(2) 2_667 ?
Cu2 O7 1.9357(19) . ?
Cu2 O3 2.0029(17) 1_455 ?
Cu2 N4 2.099(2) . ?
Cu2 N5 2.173(2) . ?
Cu2 O2 2.1848(18) . ?
O5 C11 1.273(3) . ?
O5 Cu1 1.9808(17) 1_545 ?
O1 C1 1.264(3) . ?
O3 C10 1.264(3) . ?
O3 Cu2 2.0028(17) 1_655 ?
O2 C1 1.243(3) . ?
O6 C11 1.225(3) . ?
O4 C10 1.230(3) . ?
N5 C21 1.329(4) . ?
N5 C22 1.351(4) . ?
N1 C8 1.327(3) . ?
N1 N2 1.365(3) . ?
N1 C7 1.432(3) . ?
N3 C8 1.328(3) . ?
N3 C9 1.359(3) . ?
N3 Cu1 2.041(2) 2_667 ?
N4 C12 1.324(4) . ?
N4 C23 1.362(4) . ?
N2 C9 1.309(3) . ?
C4 C5 1.386(3) . ?
C4 C3 1.388(3) . ?
C4 C10 1.516(3) . ?
C1 C2 1.521(3) . ?
C3 C2 1.390(3) . ?
C6 C5 1.385(3) . ?
C6 C7 1.395(3) . ?
C6 C11 1.520(3) . ?
C7 C2 1.405(3) . ?
C23 C15 1.399(4) . ?
C23 C22 1.430(4) . ?
C21 C20 1.391(5) . ?
C16B C17B 1.326(14) . ?
C16B C15 1.52(2) . ?
C22 C18 1.409(4) . ?
C15 C16A 1.21(4) . ?
C15 C14 1.400(5) . ?
C14 C13 1.366(6) . ?
C13 C12 1.400(5) . ?
C18 C17B 1.387(18) . ?
C18 C19 1.406(5) . ?
C18 C17A 1.62(5) . ?
C20 C19 1.353(6) . ?
C17A C16A 1.37(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
O7 Cu1 O1 106.69(8) . . ?
O7 Cu1 O5 122.00(8) . 1_565 ?
O1 Cu1 O5 113.47(8) . 1_565 ?
O7 Cu1 N3 103.61(9) . 2_667 ?
O1 Cu1 N3 111.36(8) . 2_667 ?
O5 Cu1 N3 98.81(8) 1_565 2_667 ?
O7 Cu2 O3 111.08(8) . 1_455 ?
O7 Cu2 N4 124.36(9) . . ?
O3 Cu2 N4 124.31(8) 1_455 . ?
O7 Cu2 N5 93.54(9) . . ?
O3 Cu2 N5 94.99(8) 1_455 . ?
N4 Cu2 N5 77.85(9) . . ?
O7 Cu2 O2 87.43(8) . . ?
O3 Cu2 O2 95.97(7) 1_455 . ?
N4 Cu2 O2 91.59(8) . . ?
N5 Cu2 O2 167.84(8) . . ?
C11 O5 Cu1 112.14(16) . 1_545 ?
C1 O1 Cu1 117.13(15) . . ?
Cu1 O7 Cu2 123.17(11) . . ?
C10 O3 Cu2 110.64(15) . 1_655 ?
C1 O2 Cu2 137.41(16) . . ?
C21 N5 C22 118.5(3) . . ?
C21 N5 Cu2 128.8(2) . . ?
C22 N5 Cu2 112.65(19) . . ?
C8 N1 N2 109.75(19) . . ?
C8 N1 C7 129.0(2) . . ?
N2 N1 C7 121.22(19) . . ?
C8 N3 C9 103.9(2) . . ?
C8 N3 Cu1 125.18(18) . 2_667 ?
C9 N3 Cu1 130.54(17) . 2_667 ?
C12 N4 C23 118.3(3) . . ?
C12 N4 Cu2 127.2(2) . . ?
C23 N4 Cu2 114.39(18) . . ?
C9 N2 N1 103.4(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 C10 119.1(2) . . ?
C3 C4 C10 121.1(2) . . ?
O2 C1 O1 126.0(2) . . ?
O2 C1 C2 117.9(2) . . ?
O1 C1 C2 116.0(2) . . ?
C4 C3 C2 121.0(2) . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 C11 118.2(2) . . ?
C7 C6 C11 123.1(2) . . ?
O4 C10 O3 123.8(2) . . ?
O4 C10 C4 118.5(2) . . ?
O3 C10 C4 117.6(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 N1 118.9(2) . . ?
C2 C7 N1 119.8(2) . . ?
C3 C2 C7 118.0(2) . . ?
C3 C2 C1 118.2(2) . . ?
C7 C2 C1 123.0(2) . . ?
O6 C11 O5 124.2(2) . . ?
O6 C11 C6 118.5(2) . . ?
O5 C11 C6 117.3(2) . . ?
N1 C8 N3 109.5(2) . . ?
N2 C9 N3 113.5(2) . . ?
N4 C23 C15 122.5(3) . . ?
N4 C23 C22 117.8(2) . . ?
C15 C23 C22 119.7(3) . . ?
N5 C21 C20 122.7(3) . . ?
C17B C16B C15 123.6(13) . . ?
N5 C22 C18 122.6(3) . . ?
N5 C22 C23 117.3(2) . . ?
C18 C22 C23 120.2(3) . . ?
C16A C15 C23 132(2) . . ?
C16A C15 C14 111(2) . . ?
C23 C15 C14 117.5(3) . . ?
C16A C15 C16B 16.1(19) . . ?
C23 C15 C16B 115.8(8) . . ?
C14 C15 C16B 126.7(8) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C13 C12 119.0(3) . . ?
N4 C12 C13 122.7(3) . . ?
C17B C18 C19 121.3(9) . . ?
C17B C18 C22 122.0(9) . . ?
C19 C18 C22 116.6(3) . . ?
C17B C18 C17A 14.9(15) . . ?
C19 C18 C17A 135.4(18) . . ?
C22 C18 C17A 107.9(18) . . ?
C19 C20 C21 119.1(3) . . ?
C16B C17B C18 118.6(12) . . ?
C20 C19 C18 120.5(3) . . ?
C16A C17A C18 129(4) . . ?
C15 C16A C17A 111(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
O7 Cu1 O1 C1 -34.3(2) . . . . ?
O5 Cu1 O1 C1 -171.45(17) 1_565 . . . ?
N3 Cu1 O1 C1 78.11(19) 2_667 . . . ?
O1 Cu1 O7 Cu2 42.29(14) . . . . ?
O5 Cu1 O7 Cu2 174.95(10) 1_565 . . . ?
N3 Cu1 O7 Cu2 -75.35(14) 2_667 . . . ?
O3 Cu2 O7 Cu1 77.75(14) 1_455 . . . ?
N4 Cu2 O7 Cu1 -107.83(14) . . . . ?
N5 Cu2 O7 Cu1 174.48(13) . . . . ?
O2 Cu2 O7 Cu1 -17.66(13) . . . . ?
O7 Cu2 O2 C1 -32.0(3) . . . . ?
O3 Cu2 O2 C1 -142.9(3) 1_455 . . . ?
N4 Cu2 O2 C1 92.3(3) . . . . ?
N5 Cu2 O2 C1 62.9(5) . . . . ?
O7 Cu2 N5 C21 -52.1(3) . . . . ?
O3 Cu2 N5 C21 59.4(2) 1_455 . . . ?
N4 Cu2 N5 C21 -176.5(3) . . . . ?
O2 Cu2 N5 C21 -146.4(3) . . . . ?
O7 Cu2 N5 C22 124.47(18) . . . . ?
O3 Cu2 N5 C22 -123.99(18) 1_455 . . . ?
N4 Cu2 N5 C22 0.07(17) . . . . ?
O2 Cu2 N5 C22 30.2(4) . . . . ?
O7 Cu2 N4 C12 95.8(2) . . . . ?
O3 Cu2 N4 C12 -90.5(2) 1_455 . . . ?
N5 Cu2 N4 C12 -178.3(2) . . . . ?
O2 Cu2 N4 C12 7.8(2) . . . . ?
O7 Cu2 N4 C23 -87.44(19) . . . . ?
O3 Cu2 N4 C23 86.25(19) 1_455 . . . ?
N5 Cu2 N4 C23 -1.50(17) . . . . ?
O2 Cu2 N4 C23 -175.42(17) . . . . ?
C8 N1 N2 C9 0.0(3) . . . . ?
C7 N1 N2 C9 179.4(2) . . . . ?
Cu2 O2 C1 O1 46.7(4) . . . . ?
Cu2 O2 C1 C2 -128.6(2) . . . . ?
Cu1 O1 C1 O2 -3.7(3) . . . . ?
Cu1 O1 C1 C2 171.66(15) . . . . ?
C5 C4 C3 C2 -3.0(4) . . . . ?
C10 C4 C3 C2 171.2(2) . . . . ?
Cu2 O3 C10 O4 8.9(3) 1_655 . . . ?
Cu2 O3 C10 C4 -168.05(16) 1_655 . . . ?
C5 C4 C10 O4 15.0(4) . . . . ?
C3 C4 C10 O4 -159.2(3) . . . . ?
C5 C4 C10 O3 -167.9(2) . . . . ?
C3 C4 C10 O3 17.9(3) . . . . ?
C7 C6 C5 C4 4.3(4) . . . . ?
C11 C6 C5 C4 -178.7(2) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C10 C4 C5 C6 -176.9(2) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C11 C6 C7 C2 -177.5(2) . . . . ?
C5 C6 C7 N1 177.3(2) . . . . ?
C11 C6 C7 N1 0.4(4) . . . . ?
C8 N1 C7 C6 126.2(3) . . . . ?
N2 N1 C7 C6 -53.0(3) . . . . ?
C8 N1 C7 C2 -55.9(3) . . . . ?
N2 N1 C7 C2 124.9(2) . . . . ?
C4 C3 C2 C7 6.5(3) . . . . ?
C4 C3 C2 C1 -163.9(2) . . . . ?
C6 C7 C2 C3 -4.7(3) . . . . ?
N1 C7 C2 C3 177.5(2) . . . . ?
C6 C7 C2 C1 165.1(2) . . . . ?
N1 C7 C2 C1 -12.7(3) . . . . ?
O2 C1 C2 C3 143.7(2) . . . . ?
O1 C1 C2 C3 -32.0(3) . . . . ?
O2 C1 C2 C7 -26.1(3) . . . . ?
O1 C1 C2 C7 158.2(2) . . . . ?
Cu1 O5 C11 O6 -18.4(3) 1_545 . . . ?
Cu1 O5 C11 C6 163.11(17) 1_545 . . . ?
C5 C6 C11 O6 -45.6(3) . . . . ?
C7 C6 C11 O6 131.3(3) . . . . ?
C5 C6 C11 O5 133.0(2) . . . . ?
C7 C6 C11 O5 -50.1(3) . . . . ?
N2 N1 C8 N3 -0.4(3) . . . . ?
C7 N1 C8 N3 -179.7(2) . . . . ?
C9 N3 C8 N1 0.6(3) . . . . ?
Cu1 N3 C8 N1 174.18(16) 2_667 . . . ?
N1 N2 C9 N3 0.4(3) . . . . ?
C8 N3 C9 N2 -0.6(3) . . . . ?
Cu1 N3 C9 N2 -173.71(18) 2_667 . . . ?
C12 N4 C23 C15 -1.1(4) . . . . ?
Cu2 N4 C23 C15 -178.2(2) . . . . ?
C12 N4 C23 C22 179.8(2) . . . . ?
Cu2 N4 C23 C22 2.7(3) . . . . ?
C22 N5 C21 C20 -0.9(4) . . . . ?
Cu2 N5 C21 C20 175.6(2) . . . . ?
C21 N5 C22 C18 -1.0(4) . . . . ?
Cu2 N5 C22 C18 -178.0(2) . . . . ?
C21 N5 C22 C23 178.3(2) . . . . ?
Cu2 N5 C22 C23 1.3(3) . . . . ?
N4 C23 C22 N5 -2.8(4) . . . . ?
C15 C23 C22 N5 178.1(2) . . . . ?
N4 C23 C22 C18 176.6(2) . . . . ?
C15 C23 C22 C18 -2.5(4) . . . . ?
N4 C23 C15 C16A -178(2) . . . . ?
C22 C23 C15 C16A 1(2) . . . . ?
N4 C23 C15 C14 0.9(4) . . . . ?
C22 C23 C15 C14 180.0(3) . . . . ?
N4 C23 C15 C16B -178.7(5) . . . . ?
C22 C23 C15 C16B 0.4(6) . . . . ?
C17B C16B C15 C16A -177(9) . . . . ?
C17B C16B C15 C23 -0.2(16) . . . . ?
C17B C16B C15 C14 -179.7(12) . . . . ?
C16A C15 C14 C13 178.7(19) . . . . ?
C23 C15 C14 C13 -0.1(5) . . . . ?
C16B C15 C14 C13 179.4(6) . . . . ?
C15 C14 C13 C12 -0.4(5) . . . . ?
C23 N4 C12 C13 0.5(4) . . . . ?
Cu2 N4 C12 C13 177.2(2) . . . . ?
C14 C13 C12 N4 0.2(5) . . . . ?
N5 C22 C18 C17B -176.0(9) . . . . ?
C23 C22 C18 C17B 4.6(9) . . . . ?
N5 C22 C18 C19 2.1(4) . . . . ?
C23 C22 C18 C19 -177.2(3) . . . . ?
N5 C22 C18 C17A 178.7(18) . . . . ?
C23 C22 C18 C17A -0.6(19) . . . . ?
N5 C21 C20 C19 1.6(5) . . . . ?
C15 C16B C17B C18 2(2) . . . . ?
C19 C18 C17B C16B 177.6(11) . . . . ?
C22 C18 C17B C16B -4.3(19) . . . . ?
C17A C18 C17B C16B 15(8) . . . . ?
C21 C20 C19 C18 -0.4(5) . . . . ?
C17B C18 C19 C20 176.8(9) . . . . ?
C22 C18 C19 C20 -1.4(5) . . . . ?
C17A C18 C19 C20 -177(2) . . . . ?
C17B C18 C17A C16A -156(14) . . . . ?
C19 C18 C17A C16A -178(4) . . . . ?
C22 C18 C17A C16A 6(6) . . . . ?
C23 C15 C16A C17A 3(5) . . . . ?
C14 C15 C16A C17A -175(3) . . . . ?
C16B C15 C16A C17A 7(5) . . . . ?
C18 C17A C16A C15 -7(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.075
