# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2019

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

data_Cu-PBE
_database_code_depnum_ccdc_archive 'CCDC 1894598'
loop_
_audit_author_name
_audit_author_address
'Peter Loennecke'
;Universit?t Leipzig
Germany
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H25 Cu N5 O8'
_chemical_formula_weight         502.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2542(4)
_cell_length_b                   10.2760(5)
_cell_length_c                   12.6302(5)
_cell_angle_alpha                66.490(4)
_cell_angle_beta                 85.829(4)
_cell_angle_gamma                85.602(4)
_cell_volume                     1096.97(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2412
_cell_measurement_theta_min      2.7540
_cell_measurement_theta_max      25.8860

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99120
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            10740
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         29.263
_diffrn_reflns_theta_full        26.375
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5033
_reflns_number_gt                3489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
Isotrop refinement of the disordered 2-propanol solvent molecule (O8, C16 to
C18). Ratio of these disordered solvent molecules 0.684(8) : 0.316(8).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+0.9752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5033
_refine_ls_number_parameters     294
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_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_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 0.59186(5) 0.13816(5) 0.38705(4) 0.02520(18) Uani 1 1 d . . . . .
O1 O 0.4369(3) 0.0019(3) 0.4105(2) 0.0266(6) Uani 1 1 d . . . . .
O2 O 0.2694(4) -0.0580(4) 0.3318(3) 0.0536(10) Uani 1 1 d . . . . .
O3 O 0.4185(3) 0.1001(3) 0.2253(3) 0.0343(7) Uani 1 1 d . . . . .
O4 O 0.7468(3) 0.2583(3) 0.3935(3) 0.0291(7) Uani 1 1 d . . . . .
O5 O 0.7016(4) 0.3514(4) 0.2122(3) 0.0473(9) Uani 1 1 d . . . . .
O6 O 0.8556(5) 0.4430(5) 0.2804(4) 0.0675(12) Uani 1 1 d . . . . .
O7 O 0.4742(8) 0.2425(9) 0.7549(7) 0.140(3) Uani 1 1 d . . . . .
N1 N 0.4440(3) 0.2852(4) 0.3950(3) 0.0264(7) Uani 1 1 d . . . . .
N2 N -0.2598(3) 1.0004(4) 0.3668(3) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.3727(4) 0.0148(4) 0.3186(3) 0.0304(8) Uani 1 1 d . . . . .
N4 N 0.7689(4) 0.3545(4) 0.2919(4) 0.0393(10) Uani 1 1 d . . . . .
N5 N 0.5796(8) 0.2503(8) 0.9054(6) 0.096(2) Uani 1 1 d . . . . .
C1 C 0.4350(4) 0.3214(5) 0.4855(4) 0.0291(9) Uani 1 1 d . . . . .
H1 H 0.499712 0.274724 0.545963 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3361(4) 0.4233(5) 0.4953(4) 0.0295(9) Uani 1 1 d . . . . .
H2 H 0.333014 0.445071 0.561869 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2413(4) 0.4939(4) 0.4087(4) 0.0271(9) Uani 1 1 d . . . . .
C4 C 0.2499(4) 0.4553(4) 0.3137(4) 0.0299(9) Uani 1 1 d . . . . .
H4 H 0.186522 0.500299 0.252003 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3512(4) 0.3516(4) 0.3108(4) 0.0287(9) Uani 1 1 d . . . . .
H5 H 0.355728 0.325754 0.246282 0.034 Uiso 1 1 calc R U . . .
C6 C -0.2598(4) 0.9556(5) 0.2810(4) 0.0304(10) Uani 1 1 d . . . . .
H6 H -0.332216 0.994644 0.225656 0.036 Uiso 1 1 calc R U . . .
C7 C -0.1606(5) 0.8562(5) 0.2693(4) 0.0316(10) Uani 1 1 d . . . . .
H7 H -0.163656 0.829570 0.205609 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0549(4) 0.7938(4) 0.3503(4) 0.0267(9) Uani 1 1 d . . . . .
C9 C -0.0554(4) 0.8411(5) 0.4391(4) 0.0281(9) Uani 1 1 d . . . . .
H9 H 0.014842 0.802537 0.496375 0.034 Uiso 1 1 calc R U . . .
C10 C -0.1558(4) 0.9422(5) 0.4445(4) 0.0288(9) Uani 1 1 d . . . . .
H10 H -0.152854 0.973327 0.505722 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1407(4) 0.6048(5) 0.4173(4) 0.0291(9) Uani 1 1 d . . . . .
H11 H 0.142606 0.623227 0.485148 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0454(4) 0.6838(5) 0.3390(4) 0.0287(9) Uani 1 1 d . . . . .
H12 H 0.043115 0.666565 0.270653 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6707(11) 0.1250(11) 0.9386(11) 0.144(4) Uani 1 1 d . . . . .
H13A H 0.659370 0.076918 0.886722 0.216 Uiso 1 1 calc R U . . .
H13B H 0.643870 0.061702 1.018121 0.216 Uiso 1 1 calc R U . . .
H13C H 0.771895 0.149416 0.934033 0.216 Uiso 1 1 calc R U . . .
C14 C 0.5885(10) 0.3317(8) 0.9729(6) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.558830 0.274856 1.053436 0.137 Uiso 1 1 calc R U . . .
H14B H 0.524160 0.417448 0.942851 0.137 Uiso 1 1 calc R U . . .
H14C H 0.688578 0.358865 0.969088 0.137 Uiso 1 1 calc R U . . .
C15 C 0.4928(10) 0.2929(12) 0.8215(8) 0.102(3) Uani 1 1 d . . . . .
H15 H 0.435360 0.377120 0.812057 0.122 Uiso 1 1 calc R U . . .
O8 O 0.9743(9) 0.6719(8) 0.0863(6) 0.089(3) Uani 0.684(8) 1 d D . P A 1
H1O8 H 0.922052 0.593757 0.148808 0.107 Uiso 0.684(8) 1 d R U P A 1
C16 C 0.9818(15) 0.8557(14) -0.0888(12) 0.109(4) Uiso 0.684(8) 1 d D . P A 1
H16A H 1.011669 0.914495 -0.050148 0.163 Uiso 0.684(8) 1 calc R U P A 1
H16B H 0.930291 0.915822 -0.158150 0.163 Uiso 0.684(8) 1 calc R U P A 1
H16C H 1.067684 0.808467 -0.110696 0.163 Uiso 0.684(8) 1 calc R U P A 1
C17 C 0.8829(12) 0.7454(12) -0.0078(9) 0.081(3) Uiso 0.684(8) 1 d D . P A 1
H17 H 0.790079 0.786433 0.014640 0.097 Uiso 0.684(8) 1 calc R U P A 1
C18 C 0.8605(16) 0.6412(16) -0.0695(14) 0.112(4) Uiso 0.684(8) 1 d D . P A 1
H18A H 0.954839 0.614204 -0.097497 0.168 Uiso 0.684(8) 1 calc R U P A 1
H18B H 0.798033 0.689279 -0.134861 0.168 Uiso 0.684(8) 1 calc R U P A 1
H18C H 0.814899 0.555904 -0.014185 0.168 Uiso 0.684(8) 1 calc R U P A 1
O8F O 0.960(3) 0.773(3) -0.162(2) 0.158(10) Uiso 0.316(8) 1 d D . P A 2
H1OF H 1.056897 0.741664 -0.186834 0.190 Uiso 0.316(8) 1 d R U P A 2
C16F C 0.919(3) 0.873(2) -0.038(3) 0.109(4) Uiso 0.316(8) 1 d D . P A 2
H16D H 0.918227 0.943262 -0.118288 0.163 Uiso 0.316(8) 1 calc R U P A 2
H16E H 0.991654 0.896258 0.003245 0.163 Uiso 0.316(8) 1 calc R U P A 2
H16F H 0.823231 0.873429 -0.000316 0.163 Uiso 0.316(8) 1 calc R U P A 2
C17F C 0.959(2) 0.722(2) -0.038(2) 0.081(3) Uiso 0.316(8) 1 d D . P A 2
H17F H 1.042852 0.662427 0.005367 0.097 Uiso 0.316(8) 1 calc R U P A 2
C18F C 0.810(3) 0.651(3) -0.035(3) 0.112(4) Uiso 0.316(8) 1 d D . P A 2
H18D H 0.754255 0.712489 -0.101538 0.168 Uiso 0.316(8) 1 calc R U P A 2
H18E H 0.753578 0.640634 0.036613 0.168 Uiso 0.316(8) 1 calc R U P A 2
H18F H 0.830532 0.557870 -0.037793 0.168 Uiso 0.316(8) 1 calc R U P A 2


_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 N2 1.973(3) 1_645 ?
Cu1 N1 1.988(3) . ?
Cu1 O4 1.989(3) . ?
Cu1 O1 2.005(3) . ?
Cu1 O1 2.388(3) 2_656 ?
O1 N3 1.298(4) . ?
O2 N3 1.220(5) . ?
O3 N3 1.224(5) . ?
O4 N4 1.283(5) . ?
O5 N4 1.234(5) . ?
O6 N4 1.217(5) . ?
O7 C15 1.179(9) . ?
N1 C1 1.332(5) . ?
N1 C5 1.340(5) . ?
N2 C6 1.336(5) . ?
N2 C10 1.352(5) . ?
N5 C15 1.288(10) . ?
N5 C13 1.414(10) . ?
N5 C14 1.423(8) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(6) . ?
C3 C11 1.448(5) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.366(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 C12 1.452(5) . ?
C9 C10 1.359(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.339(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
O8 C17 1.425(11) . ?
O8 H1O8 1.0000 . ?
C16 C17 1.505(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.587(13) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O8F C17F 1.440(18) . ?
O8F H1OF 1.0000 . ?
C16F C17F 1.566(18) . ?
C16F H16D 0.9800 . ?
C16F H16E 0.9800 . ?
C16F H16F 0.9800 . ?
C17F C18F 1.594(18) . ?
C17F H17F 1.0000 . ?
C18F H18D 0.9800 . ?
C18F H18E 0.9800 . ?
C18F H18F 0.9800 . ?

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
N2 Cu1 N1 175.78(14) 1_645 . ?
N2 Cu1 O4 90.23(13) 1_645 . ?
N1 Cu1 O4 89.29(13) . . ?
N2 Cu1 O1 90.32(12) 1_645 . ?
N1 Cu1 O1 90.87(12) . . ?
O4 Cu1 O1 170.06(12) . . ?
N2 Cu1 O1 91.73(12) 1_645 2_656 ?
N1 Cu1 O1 92.49(12) . 2_656 ?
O4 Cu1 O1 97.95(11) . 2_656 ?
O1 Cu1 O1 72.11(12) . 2_656 ?
N3 O1 Cu1 116.1(3) . . ?
N3 O1 Cu1 135.9(3) . 2_656 ?
Cu1 O1 Cu1 107.89(12) . 2_656 ?
N4 O4 Cu1 108.4(3) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cu1 120.2(3) . . ?
C5 N1 Cu1 122.1(3) . . ?
C6 N2 C10 117.0(3) . . ?
C6 N2 Cu1 122.9(3) . 1_465 ?
C10 N2 Cu1 120.1(3) . 1_465 ?
O2 N3 O3 124.7(4) . . ?
O2 N3 O1 117.4(4) . . ?
O3 N3 O1 117.9(3) . . ?
O6 N4 O5 124.2(4) . . ?
O6 N4 O4 117.6(4) . . ?
O5 N4 O4 118.2(4) . . ?
C15 N5 C13 125.2(9) . . ?
C15 N5 C14 119.9(8) . . ?
C13 N5 C14 114.9(8) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C11 119.9(4) . . ?
C4 C3 C11 122.9(4) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C7 123.1(4) . . ?
N2 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 116.4(4) . . ?
C9 C8 C12 124.3(4) . . ?
C7 C8 C12 119.3(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C9 123.0(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C3 126.4(4) . . ?
C12 C11 H11 116.8 . . ?
C3 C11 H11 116.8 . . ?
C11 C12 C8 125.1(4) . . ?
C11 C12 H12 117.4 . . ?
C8 C12 H12 117.4 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C15 N5 129.4(11) . . ?
O7 C15 H15 115.3 . . ?
N5 C15 H15 115.3 . . ?
C17 O8 H1O8 110.6 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 C16 101.2(9) . . ?
O8 C17 C18 107.7(10) . . ?
C16 C17 C18 105.8(10) . . ?
O8 C17 H17 113.7 . . ?
C16 C17 H17 113.7 . . ?
C18 C17 H17 113.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17F O8F H1OF 106.1 . . ?
C17F C16F H16D 109.5 . . ?
C17F C16F H16E 109.5 . . ?
H16D C16F H16E 109.5 . . ?
C17F C16F H16F 109.5 . . ?
H16D C16F H16F 109.5 . . ?
H16E C16F H16F 109.5 . . ?
O8F C17F C16F 93(2) . . ?
O8F C17F C18F 88(2) . . ?
C16F C17F C18F 107.2(15) . . ?
O8F C17F H17F 120.6 . . ?
C16F C17F H17F 120.6 . . ?
C18F C17F H17F 120.6 . . ?
C17F C18F H18D 109.5 . . ?
C17F C18F H18E 109.5 . . ?
H18D C18F H18E 109.5 . . ?
C17F C18F H18F 109.5 . . ?
H18D C18F H18F 109.5 . . ?
H18E C18F H18F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H1O8 O6 1.00 1.87 2.855(8) 169.4 .
O8F H1OF O5 1.00 2.41 3.40(3) 170.4 2_765

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_x2501fin
_database_code_depnum_ccdc_archive 'CCDC 1894599'
loop_
_audit_author_name
_audit_author_address
'Peter Loennecke'
;Universit?t Leipzig
Germany
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_date             2016-06-28T15:01:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C32 H44 Cu N10 O10'
_chemical_formula_weight         792.31

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   15.5944(3)
_cell_length_b                   15.2643(3)
_cell_length_c                   15.7761(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.224(2)
_cell_angle_gamma                90
_cell_volume                     3755.28(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7978
_cell_measurement_theta_min      2.606
_cell_measurement_theta_max      29.315

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

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense blue'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1660

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

_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.81877
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0285381
_diffrn_orient_matrix_ub_12      0.0299926
_diffrn_orient_matrix_ub_13      -0.0194417
_diffrn_orient_matrix_ub_21      0.0232673
_diffrn_orient_matrix_ub_22      -0.0354741
_diffrn_orient_matrix_ub_23      -0.0176584
_diffrn_orient_matrix_ub_31      -0.0266851
_diffrn_orient_matrix_ub_32      0.0011805
_diffrn_orient_matrix_ub_33      -0.036504
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_number            36943
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_reflns_Friedel_coverage         0
_reflns_number_total             10516
_reflns_number_gt                7142
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+9.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10516
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.096

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.22314(2) 0.76211(3) 0.56540(2) 0.01389(11) Uani 1 1 d . . . . .
O1 O 0.21140(15) 0.91033(16) 0.55720(16) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.2861(3) 0.8117(3) 0.2505(3) 0.0771(13) Uani 1 1 d . . . . .
O3 O 0.1032(2) 0.5539(3) -0.0403(2) 0.0543(10) Uani 1 1 d . . . . .
O4 O 0.2556(3) 0.2833(3) 0.5554(3) 0.0795(14) Uani 1 1 d . . . . .
O5 O 0.22484(16) 0.59517(16) 0.56772(16) 0.0214(5) Uani 1 1 d . . . . .
O6 O 0.22174(19) 0.51623(19) 0.68204(17) 0.0322(7) Uani 1 1 d . . . . .
O7 O 0.1185(2) 0.5072(2) 0.5904(2) 0.0464(9) Uani 1 1 d . . . . .
O8 O -0.0143(2) 1.0190(2) 0.6608(2) 0.0436(8) Uani 1 1 d . . . . .
O9 O -0.0687(2) 1.0298(2) 0.78682(19) 0.0421(8) Uani 1 1 d . . . . .
O10 O -0.14119(19) 0.9689(2) 0.6867(2) 0.0422(8) Uani 1 1 d . . . . .
N1 N 0.31779(16) 0.75658(19) 0.47864(17) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.63323(16) 0.74189(19) 0.15798(17) 0.0150(5) Uani 1 1 d . . . . .
N3 N 0.31545(16) 0.76937(19) 0.65480(17) 0.0151(5) Uani 1 1 d . . . . .
N4 N 0.63520(16) 0.75640(18) 0.97210(17) 0.0140(5) Uani 1 1 d . . . . .
N5 N 0.1583(2) 1.0479(2) 0.5565(2) 0.0242(7) Uani 1 1 d . . . . .
N6 N 0.3259(3) 0.9212(3) 0.1613(3) 0.0508(11) Uani 1 1 d . . . . .
N7 N 0.1340(3) 0.6050(3) 0.0924(3) 0.0496(11) Uani 1 1 d . . . . .
N8 N 0.3632(3) 0.3838(3) 0.5474(3) 0.0497(11) Uani 1 1 d . . . . .
N9 N 0.18846(19) 0.5388(2) 0.6136(2) 0.0227(6) Uani 1 1 d . . . . .
N10 N -0.0742(2) 1.0061(2) 0.7112(2) 0.0281(7) Uani 1 1 d . . . . .
C1 C 0.3279(2) 0.6858(2) 0.4296(2) 0.0201(7) Uani 1 1 d . . . . .
H1 H 0.2901 0.6376 0.4374 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3905(2) 0.6793(2) 0.3683(2) 0.0205(7) Uani 1 1 d . . . . .
H2 H 0.3956 0.6277 0.335 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4461(2) 0.7492(2) 0.3560(2) 0.0186(7) Uani 1 1 d . . . . .
C4 C 0.4373(2) 0.8216(2) 0.4092(2) 0.0211(7) Uani 1 1 d . . . . .
H4 H 0.4755 0.8697 0.4042 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3731(2) 0.8234(2) 0.4691(2) 0.0195(7) Uani 1 1 d . . . . .
H5 H 0.3679 0.8734 0.5047 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6431(2) 0.7950(2) 0.2251(2) 0.0185(7) Uani 1 1 d . . . . .
H6 H 0.6926 0.8312 0.2277 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5845(2) 0.7996(2) 0.2907(2) 0.0202(7) Uani 1 1 d . . . . .
H7 H 0.594 0.8381 0.3371 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5115(2) 0.7471(2) 0.2880(2) 0.0178(7) Uani 1 1 d . . . . .
C9 C 0.5013(2) 0.6929(2) 0.2178(2) 0.0211(7) Uani 1 1 d . . . . .
H9 H 0.452 0.6566 0.213 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5626(2) 0.6918(2) 0.1554(2) 0.0192(7) Uani 1 1 d . . . . .
H10 H 0.5546 0.6538 0.1083 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3259(2) 0.8388(2) 0.7052(2) 0.0189(7) Uani 1 1 d . . . . .
H11 H 0.2887 0.8876 0.6984 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3895(2) 0.8424(2) 0.7673(2) 0.0200(7) Uani 1 1 d . . . . .
H12 H 0.395 0.8926 0.8025 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4448(2) 0.7715(2) 0.7772(2) 0.0158(6) Uani 1 1 d . . . . .
C14 C 0.4335(2) 0.6993(2) 0.7237(2) 0.0186(7) Uani 1 1 d . . . . .
H14 H 0.4699 0.6497 0.7285 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3688(2) 0.7013(2) 0.6642(2) 0.0187(7) Uani 1 1 d . . . . .
H15 H 0.3617 0.652 0.6281 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6424(2) 0.7110(2) 0.8999(2) 0.0170(7) Uani 1 1 d . . . . .
H16 H 0.6904 0.6733 0.8933 0.02 Uiso 1 1 calc R U . . .
C17 C 0.5836(2) 0.7164(2) 0.8349(2) 0.0179(7) Uani 1 1 d . . . . .
H17 H 0.5917 0.6835 0.7845 0.022 Uiso 1 1 calc R U . . .
C18 C 0.51257(19) 0.7702(2) 0.8434(2) 0.0159(6) Uani 1 1 d . . . . .
C19 C 0.5062(2) 0.8200(2) 0.9169(2) 0.0202(7) Uani 1 1 d . . . . .
H19 H 0.4596 0.8593 0.9244 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5683(2) 0.8118(2) 0.9789(2) 0.0187(7) Uani 1 1 d . . . . .
H20 H 0.5638 0.8468 1.0285 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1950(3) 1.0688(3) 0.6382(3) 0.0347(10) Uani 1 1 d . . . . .
H21A H 0.1558 1.05 0.6831 0.052 Uiso 1 1 calc R U . . .
H21B H 0.2041 1.1322 0.6422 0.052 Uiso 1 1 calc R U . . .
H21C H 0.25 1.0385 0.6448 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1017(3) 1.1130(3) 0.5160(3) 0.0330(9) Uani 1 1 d . . . . .
H22A H 0.0845 1.0919 0.4598 0.049 Uiso 1 1 calc R U . . .
H22B H 0.1324 1.1687 0.5104 0.049 Uiso 1 1 calc R U . . .
H22C H 0.0506 1.1215 0.551 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1686(2) 0.9695(2) 0.5234(2) 0.0217(7) Uani 1 1 d . . . . .
H23 H 0.1416 0.9574 0.4705 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3845(5) 0.8688(6) 0.1151(4) 0.106(3) Uani 1 1 d . . . . .
H24A H 0.3881 0.8105 0.141 0.159 Uiso 1 1 calc R U . . .
H24B H 0.4413 0.8964 0.116 0.159 Uiso 1 1 calc R U . . .
H24C H 0.3647 0.8632 0.0563 0.159 Uiso 1 1 calc R U . . .
C25 C 0.3115(8) 1.0089(5) 0.1356(5) 0.129(4) Uani 1 1 d . . . . .
H25A H 0.2818 1.0094 0.0807 0.194 Uiso 1 1 calc R U . . .
H25B H 0.3666 1.0393 0.1303 0.194 Uiso 1 1 calc R U . . .
H25C H 0.2762 1.0388 0.1779 0.194 Uiso 1 1 calc R U . . .
C26 C 0.2808(3) 0.8863(4) 0.2242(3) 0.0512(14) Uani 1 1 d . . . . .
H26 H 0.2405 0.9234 0.2513 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0656(5) 0.5595(5) 0.1325(5) 0.090(3) Uani 1 1 d . . . . .
H27A H 0.0237 0.541 0.0897 0.136 Uiso 1 1 calc R U . . .
H27B H 0.0378 0.5983 0.1736 0.136 Uiso 1 1 calc R U . . .
H27C H 0.0883 0.5078 0.1619 0.136 Uiso 1 1 calc R U . . .
C28 C 0.1920(4) 0.6571(4) 0.1458(4) 0.0634(16) Uani 1 1 d . . . . .
H28A H 0.2335 0.6877 0.1099 0.095 Uiso 1 1 calc R U . . .
H28B H 0.2225 0.6184 0.1852 0.095 Uiso 1 1 calc R U . . .
H28C H 0.1586 0.7001 0.1779 0.095 Uiso 1 1 calc R U . . .
C29 C 0.1465(3) 0.5989(4) 0.0099(3) 0.0483(13) Uani 1 1 d . . . . .
H29 H 0.1925 0.6318 -0.0132 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3899(6) 0.3589(6) 0.4648(4) 0.111(3) Uani 1 1 d . . . . .
H30A H 0.4463 0.3308 0.4682 0.167 Uiso 1 1 calc R U . . .
H30B H 0.3935 0.411 0.4287 0.167 Uiso 1 1 calc R U . . .
H30C H 0.3483 0.3177 0.4405 0.167 Uiso 1 1 calc R U . . .
C31 C 0.4071(3) 0.4556(4) 0.5874(4) 0.0569(15) Uani 1 1 d . . . . .
H31A H 0.3995 0.5087 0.5534 0.085 Uiso 1 1 calc R U . . .
H31B H 0.4684 0.4419 0.592 0.085 Uiso 1 1 calc R U . . .
H31C H 0.3835 0.465 0.6442 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2977(3) 0.3432(3) 0.5851(4) 0.0492(13) Uani 1 1 d . . . . .
H32 H 0.2826 0.363 0.6401 0.059 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.014(3) . ?
Cu1 N1 2.019(3) . ?
Cu1 N4 2.028(3) 4_575 ?
Cu1 N2 2.030(3) 4_576 ?
Cu1 O1 2.274(3) . ?
O1 C23 1.242(4) . ?
O2 C26 1.215(7) . ?
O3 C29 1.245(6) . ?
O4 C32 1.219(6) . ?
O5 N9 1.261(4) . ?
O6 N9 1.245(4) . ?
O7 N9 1.246(4) . ?
O8 N10 1.244(4) . ?
O9 N10 1.249(4) . ?
O10 N10 1.249(4) . ?
N1 C1 1.339(4) . ?
N1 C5 1.345(4) . ?
N2 C10 1.342(4) . ?
N2 C6 1.342(4) . ?
N2 Cu1 2.030(3) 4_675 ?
N3 C11 1.335(4) . ?
N3 C15 1.340(4) . ?
N4 C16 1.338(4) . ?
N4 C20 1.347(4) . ?
N4 Cu1 2.028(3) 4_676 ?
N5 C23 1.316(5) . ?
N5 C21 1.444(5) . ?
N5 C22 1.473(5) . ?
N6 C26 1.330(6) . ?
N6 C25 1.417(8) . ?
N6 C24 1.418(7) . ?
N7 C29 1.320(6) . ?
N7 C27 1.424(7) . ?
N7 C28 1.467(7) . ?
N8 C32 1.335(7) . ?
N8 C30 1.422(8) . ?
N8 C31 1.438(7) . ?
C1 C2 1.382(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.394(5) . ?
C3 C8 1.484(4) . ?
C4 C5 1.379(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.393(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.375(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.398(5) . ?
C13 C18 1.483(4) . ?
C14 C15 1.375(5) . ?
C16 C17 1.376(4) . ?
C17 C18 1.385(5) . ?
C18 C19 1.391(5) . ?
C19 C20 1.379(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
N3 Cu1 N1 87.40(11) . . ?
N3 Cu1 N4 174.49(12) . 4_575 ?
N1 Cu1 N4 89.78(11) . 4_575 ?
N3 Cu1 N2 89.52(11) . 4_576 ?
N1 Cu1 N2 174.70(11) . 4_576 ?
N4 Cu1 N2 92.93(10) 4_575 4_576 ?
N3 Cu1 O1 92.42(10) . . ?
N1 Cu1 O1 93.55(10) . . ?
N4 Cu1 O1 92.48(10) 4_575 . ?
N2 Cu1 O1 90.87(10) 4_576 . ?
C23 O1 Cu1 142.2(2) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Cu1 120.9(2) . . ?
C5 N1 Cu1 121.0(2) . . ?
C10 N2 C6 117.4(3) . . ?
C10 N2 Cu1 122.0(2) . 4_675 ?
C6 N2 Cu1 120.6(2) . 4_675 ?
C11 N3 C15 118.4(3) . . ?
C11 N3 Cu1 123.1(2) . . ?
C15 N3 Cu1 118.5(2) . . ?
C16 N4 C20 117.4(3) . . ?
C16 N4 Cu1 119.1(2) . 4_676 ?
C20 N4 Cu1 123.5(2) . 4_676 ?
C23 N5 C21 120.5(3) . . ?
C23 N5 C22 121.0(3) . . ?
C21 N5 C22 118.2(3) . . ?
C26 N6 C25 120.5(5) . . ?
C26 N6 C24 120.1(5) . . ?
C25 N6 C24 119.2(6) . . ?
C29 N7 C27 121.2(5) . . ?
C29 N7 C28 120.8(5) . . ?
C27 N7 C28 118.0(5) . . ?
C32 N8 C30 120.8(5) . . ?
C32 N8 C31 121.5(5) . . ?
C30 N8 C31 117.7(5) . . ?
O6 N9 O7 120.6(3) . . ?
O6 N9 O5 120.0(3) . . ?
O7 N9 O5 119.4(3) . . ?
O8 N10 O10 120.2(4) . . ?
O8 N10 O9 121.0(3) . . ?
O10 N10 O9 118.7(4) . . ?
N1 C1 C2 123.2(3) . . ?
C1 C2 C3 119.1(3) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C8 121.0(3) . . ?
C4 C3 C8 121.6(3) . . ?
C5 C4 C3 120.2(3) . . ?
N1 C5 C4 121.9(3) . . ?
N2 C6 C7 123.1(3) . . ?
C6 C7 C8 119.3(3) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 C3 120.8(3) . . ?
C7 C8 C3 121.9(3) . . ?
C10 C9 C8 120.0(3) . . ?
N2 C10 C9 122.9(3) . . ?
N3 C11 C12 122.4(3) . . ?
C11 C12 C13 119.1(3) . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C18 122.0(3) . . ?
C14 C13 C18 120.1(3) . . ?
C15 C14 C13 119.0(3) . . ?
N3 C15 C14 123.1(3) . . ?
N4 C16 C17 123.0(3) . . ?
C16 C17 C18 119.7(3) . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 C13 120.6(3) . . ?
C19 C18 C13 121.8(3) . . ?
C20 C19 C18 119.3(3) . . ?
N4 C20 C19 122.9(3) . . ?
O1 C23 N5 123.8(3) . . ?
O2 C26 N6 126.5(5) . . ?
O3 C29 N7 125.8(5) . . ?
O4 C32 N8 126.1(6) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag
#

_shelx_title                     ' x2501fin in P2(1)/n'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            310.44

_shelx_F_squared_multiplier      1.000
