# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

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

data_exp_157_sp242
_database_code_depnum_ccdc_archive 'CCDC 1488812'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2017-03-12 downloaded from the CCDC.
;
_audit_creation_date             2014-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H25 Cu N5 O5'
_chemical_formula_sum            'C32 H25 Cu N5 O5'
_chemical_formula_weight         623.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.31171(18)
_cell_length_b                   13.8659(3)
_cell_length_c                   18.2058(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5069(17)
_cell_angle_gamma                90.00
_cell_volume                     2816.31(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5260
_cell_measurement_theta_min      3.9510
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11488
_diffrn_reflns_theta_full        72.13
_diffrn_reflns_theta_max         72.13
_diffrn_reflns_theta_min         4.93
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    6.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -73.00  -24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   16.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -77.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -57.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   76.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276   38.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276   38.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   47.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -77.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 15 omega  135.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   66.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -64.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
 18 omega   58.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  178.0000  120.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0900126000
_diffrn_orient_matrix_UB_12      0.0254861000
_diffrn_orient_matrix_UB_13      0.0519590000
_diffrn_orient_matrix_UB_21      -0.0542690000
_diffrn_orient_matrix_UB_22      -0.1018866000
_diffrn_orient_matrix_UB_23      -0.0109082000
_diffrn_orient_matrix_UB_31      0.0895088000
_diffrn_orient_matrix_UB_32      -0.0361544000
_diffrn_orient_matrix_UB_33      0.0674453000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4690
_reflns_number_total             5542
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      0.832
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1918
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C9(H9), C21(H21), C30(H30), C1(H1), C4(H4), C24(H24), C22(H22),
 C36(H36), C3(H3), C28(H28), C6(H6), C25(H25), C7(H7), C29(H29), C11(H11),
 C37(H37), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C43(H43a,H43b,H43c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu17 Cu 0.10334(3) 0.66912(2) 0.124488(19) 0.04277(19) Uani 1 1 d . . .
O6 O 0.01566(14) 0.55491(11) 0.08813(10) 0.0458(4) Uani 1 1 d . . .
O4 O -0.03058(15) 0.75439(12) 0.09496(10) 0.0492(4) Uani 1 1 d . . .
N2 N 0.20849(17) 0.78209(15) 0.15470(11) 0.0444(4) Uani 1 1 d . . .
C8 C -0.1776(2) 0.63669(18) 0.06066(13) 0.0438(5) Uani 1 1 d . . .
N7 N -0.28983(18) 0.50106(16) 0.03932(12) 0.0496(5) Uani 1 1 d . . .
C13 C -0.2950(2) 0.59565(18) 0.04123(14) 0.0480(5) Uani 1 1 d . . .
N11 N -0.16863(17) 0.47726(14) 0.05673(11) 0.0439(4) Uani 1 1 d . . .
N3 N 0.26070(18) 0.60041(14) 0.14539(11) 0.0457(4) Uani 1 1 d . . .
N12 N 0.0874(2) 0.69006(16) 0.29672(12) 0.0517(5) Uani 1 1 d . . .
O8 O 0.0389(2) 0.64912(15) 0.23844(12) 0.0645(5) Uani 1 1 d . . .
O1 O 0.0243(2) 0.7212(2) 0.34070(14) 0.0883(8) Uani 1 1 d . . .
C19 C -0.0981(2) 0.55724(16) 0.07002(12) 0.0410(5) Uani 1 1 d . . .
C15 C -0.1398(2) 0.73227(18) 0.07363(12) 0.0438(5) Uani 1 1 d . . .
C5 C -0.3167(2) 0.94942(18) 0.12310(15) 0.0505(6) Uani 1 1 d . . .
C38 C -0.4141(2) 0.6442(2) 0.0238(2) 0.0641(7) Uani 1 1 d . . .
H38A H -0.4224 0.6896 0.0624 0.096 Uiso 1 1 calc . . GR
H38B H -0.4766 0.5967 0.0207 0.096 Uiso 1 1 calc . . GR
H38C H -0.4201 0.6774 -0.0229 0.096 Uiso 1 1 calc . . GR
C31 C 0.1731(2) 0.87451(19) 0.15623(16) 0.0526(6) Uani 1 1 d . . .
H31 H 0.0930 0.8895 0.1396 0.063 Uiso 1 1 calc . . R
C9 C -0.2111(2) 0.82364(19) 0.20388(15) 0.0524(6) Uani 1 1 d . . .
H9 H -0.1679 0.7664 0.2103 0.063 Uiso 1 1 calc . . R
O7 O 0.1973(2) 0.6994(2) 0.31037(14) 0.0929(8) Uani 1 1 d . . .
C23 C -0.0757(3) 0.18241(18) 0.07408(17) 0.0547(6) Uani 1 1 d . . .
C10 C -0.24883(19) 0.86215(18) 0.13077(13) 0.0452(5) Uani 1 1 d . . .
C26 C 0.3526(2) 0.65693(19) 0.17564(15) 0.0498(6) Uani 1 1 d . . .
C21 C -0.0240(2) 0.3496(2) 0.09818(18) 0.0560(6) Uani 1 1 d . . .
H21 H 0.0318 0.3955 0.1186 0.067 Uiso 1 1 calc . . R
C30 C 0.2512(3) 0.94752(19) 0.18145(17) 0.0593(7) Uani 1 1 d . . .
H30 H 0.2244 1.0109 0.1815 0.071 Uiso 1 1 calc . . R
C1 C -0.2393(3) 0.8717(3) 0.26377(16) 0.0685(8) Uani 1 1 d . . .
H1 H -0.2162 0.8459 0.3111 0.082 Uiso 1 1 calc . . R
C4 C -0.3587(2) 0.9856(2) 0.05030(19) 0.0623(7) Uani 1 1 d . . .
H4 H -0.4023 1.0427 0.0445 0.075 Uiso 1 1 calc . . R
C24 C -0.1872(3) 0.2122(2) 0.03822(17) 0.0618(7) Uani 1 1 d . . .
H24 H -0.2429 0.1663 0.0176 0.074 Uiso 1 1 calc . . R
C22 C 0.0048(3) 0.2526(2) 0.10385(18) 0.0586(6) Uani 1 1 d . . .
H22 H 0.0802 0.2342 0.1283 0.070 Uiso 1 1 calc . . R
C2 C -0.2232(2) 0.81570(17) 0.06549(13) 0.0435(5) Uani 1 1 d . . .
C36 C 0.3894(3) 0.4640(2) 0.1608(2) 0.0713(8) Uani 1 1 d . . .
H36 H 0.4001 0.3981 0.1549 0.086 Uiso 1 1 calc . . R
C3 C -0.2685(2) 0.8520(2) -0.00361(14) 0.0539(6) Uani 1 1 d . . .
H3 H -0.2544 0.8193 -0.0459 0.065 Uiso 1 1 calc . . R
C28 C 0.4065(3) 0.8317(2) 0.2043(2) 0.0622(8) Uani 1 1 d . . .
H28 H 0.4867 0.8161 0.2197 0.075 Uiso 1 1 calc . . R
C27 C 0.3242(2) 0.76042(19) 0.17899(14) 0.0460(5) Uani 1 1 d . . .
C6 C -0.3355(3) 0.9371(2) -0.01152(17) 0.0643(7) Uani 1 1 d . . .
H6 H -0.3644 0.9609 -0.0588 0.077 Uiso 1 1 calc . . R
C20 C -0.1357(2) 0.37801(17) 0.06216(12) 0.0432(5) Uani 1 1 d . . .
C25 C -0.2176(2) 0.3085(2) 0.03237(16) 0.0553(6) Uani 1 1 d . . .
H25 H -0.2932 0.3269 0.0083 0.066 Uiso 1 1 calc . . R
C7 C -0.3389(2) 0.9966(2) 0.1882(2) 0.0681(8) Uani 1 1 d . . .
H7 H -0.3799 1.0550 0.1840 0.082 Uiso 1 1 calc . . R
C29 C 0.3688(3) 0.9259(2) 0.20646(18) 0.0622(7) Uani 1 1 d . . .
H29 H 0.4227 0.9743 0.2247 0.075 Uiso 1 1 calc . . R
C11 C -0.3020(3) 0.9589(3) 0.2562(2) 0.0740(9) Uani 1 1 d . . .
H11 H -0.3183 0.9910 0.2983 0.089 Uiso 1 1 calc . . R
C37 C 0.2784(3) 0.5059(2) 0.13764(15) 0.0546(6) Uani 1 1 d . . .
H37 H 0.2146 0.4674 0.1162 0.065 Uiso 1 1 calc . . R
C34 C 0.4657(3) 0.6186(3) 0.2000(2) 0.0718(8) Uani 1 1 d . . .
H34 H 0.5289 0.6578 0.2212 0.086 Uiso 1 1 calc . . R
C35 C 0.4817(3) 0.5200(3) 0.1919(2) 0.0810(10) Uani 1 1 d . . .
H35 H 0.5564 0.4924 0.2080 0.097 Uiso 1 1 calc . . R
C43 C -0.0409(3) 0.0772(2) 0.0808(2) 0.0793(10) Uani 1 1 d . . .
H43A H -0.0223 0.0598 0.1324 0.119 Uiso 1 1 calc . . GR
H43B H 0.0280 0.0665 0.0574 0.119 Uiso 1 1 calc . . GR
H43C H -0.1064 0.0384 0.0568 0.119 Uiso 1 1 calc . . GR


_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
Cu17 O6 1.9269(16) . ?
Cu17 O4 1.9268(17) . ?
Cu17 N2 1.989(2) . ?
Cu17 N3 1.999(2) . ?
Cu17 O8 2.327(2) . ?
O6 C19 1.274(3) . ?
O4 C15 1.270(3) . ?
N2 C31 1.344(3) . ?
N2 C27 1.344(3) . ?
C8 C13 1.434(3) . ?
C8 C19 1.415(3) . ?
C8 C15 1.401(3) . ?
N7 C13 1.314(3) . ?
N7 N11 1.395(3) . ?
C13 C38 1.493(4) . ?
N11 C19 1.365(3) . ?
N11 C20 1.425(3) . ?
N3 C26 1.345(3) . ?
N3 C37 1.336(3) . ?
N12 O8 1.248(3) . ?
N12 O1 1.235(3) . ?
N12 O7 1.234(3) . ?
C15 C2 1.485(3) . ?
C5 C10 1.427(3) . ?
C5 C4 1.423(4) . ?
C5 C7 1.412(4) . ?
C31 C30 1.372(4) . ?
C9 C10 1.432(4) . ?
C9 C1 1.360(4) . ?
C23 C24 1.384(4) . ?
C23 C22 1.381(4) . ?
C23 C43 1.511(4) . ?
C10 C2 1.423(3) . ?
C26 C27 1.474(4) . ?
C26 C34 1.388(4) . ?
C21 C22 1.383(4) . ?
C21 C20 1.382(4) . ?
C30 C29 1.366(4) . ?
C1 C11 1.397(5) . ?
C4 C6 1.373(5) . ?
C24 C25 1.379(4) . ?
C2 C3 1.373(3) . ?
C36 C37 1.384(4) . ?
C36 C35 1.348(5) . ?
C3 C6 1.397(4) . ?
C28 C27 1.384(4) . ?
C28 C29 1.377(4) . ?
C20 C25 1.383(3) . ?
C7 C11 1.345(5) . ?
C34 C35 1.391(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
O6 Cu17 O4 94.13(7) . . ?
O6 Cu17 N2 173.11(8) . . ?
O6 Cu17 N3 93.74(8) . . ?
O6 Cu17 O8 89.37(7) . . ?
O4 Cu17 N2 90.03(7) . . ?
O4 Cu17 N3 168.45(8) . . ?
O4 Cu17 O8 88.52(8) . . ?
N2 Cu17 N3 81.36(8) . . ?
N2 Cu17 O8 96.23(8) . . ?
N3 Cu17 O8 100.01(8) . . ?
C19 O6 Cu17 120.55(15) . . ?
C15 O4 Cu17 128.13(16) . . ?
C31 N2 Cu17 126.18(16) . . ?
C31 N2 C27 118.9(2) . . ?
C27 N2 Cu17 114.85(17) . . ?
C19 C8 C13 105.4(2) . . ?
C15 C8 C13 131.4(2) . . ?
C15 C8 C19 123.1(2) . . ?
C13 N7 N11 106.05(19) . . ?
C8 C13 C38 129.8(2) . . ?
N7 C13 C8 111.1(2) . . ?
N7 C13 C38 119.1(2) . . ?
N7 N11 C20 118.69(19) . . ?
C19 N11 N7 111.85(19) . . ?
C19 N11 C20 129.4(2) . . ?
C26 N3 Cu17 113.82(16) . . ?
C37 N3 Cu17 126.25(18) . . ?
C37 N3 C26 119.7(2) . . ?
O1 N12 O8 119.4(2) . . ?
O7 N12 O8 120.4(3) . . ?
O7 N12 O1 120.2(3) . . ?
N12 O8 Cu17 123.05(17) . . ?
O6 C19 C8 130.2(2) . . ?
O6 C19 N11 124.1(2) . . ?
N11 C19 C8 105.64(19) . . ?
O4 C15 C8 122.3(2) . . ?
O4 C15 C2 114.4(2) . . ?
C8 C15 C2 123.3(2) . . ?
C4 C5 C10 118.8(2) . . ?
C7 C5 C10 118.6(3) . . ?
C7 C5 C4 122.7(3) . . ?
N2 C31 C30 122.2(2) . . ?
C1 C9 C10 119.3(3) . . ?
C24 C23 C43 122.1(3) . . ?
C22 C23 C24 117.7(2) . . ?
C22 C23 C43 120.2(3) . . ?
C5 C10 C9 118.7(2) . . ?
C2 C10 C5 118.9(2) . . ?
C2 C10 C9 122.5(2) . . ?
N3 C26 C27 115.1(2) . . ?
N3 C26 C34 121.1(3) . . ?
C34 C26 C27 123.7(3) . . ?
C20 C21 C22 119.9(3) . . ?
C29 C30 C31 119.2(3) . . ?
C9 C1 C11 121.8(3) . . ?
C6 C4 C5 120.7(2) . . ?
C25 C24 C23 121.5(3) . . ?
C23 C22 C21 121.6(3) . . ?
C10 C2 C15 118.9(2) . . ?
C3 C2 C15 120.8(2) . . ?
C3 C2 C10 120.2(2) . . ?
C35 C36 C37 119.1(3) . . ?
C2 C3 C6 121.2(3) . . ?
C29 C28 C27 119.5(3) . . ?
N2 C27 C26 114.3(2) . . ?
N2 C27 C28 121.0(2) . . ?
C28 C27 C26 124.7(2) . . ?
C4 C6 C3 120.2(3) . . ?
C21 C20 N11 121.1(2) . . ?
C21 C20 C25 119.2(2) . . ?
C25 C20 N11 119.7(2) . . ?
C24 C25 C20 120.1(3) . . ?
C11 C7 C5 121.4(3) . . ?
C30 C29 C28 119.2(3) . . ?
C7 C11 C1 120.2(3) . . ?
N3 C37 C36 121.6(3) . . ?
C26 C34 C35 118.1(3) . . ?
C36 C35 C34 120.3(3) . . ?

####################################################################### 
# 
# 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_an-1
_database_code_depnum_ccdc_archive 'CCDC 1488810'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2017-03-12 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H17 Cu N3 O5'
_chemical_formula_sum            'C25 H17 Cu N3 O5'
_chemical_formula_weight         502.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8175(3)
_cell_length_b                   12.8309(4)
_cell_length_c                   19.0229(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.082(4)
_cell_angle_gamma                90.00
_cell_volume                     2104.50(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1060
_cell_measurement_theta_min      4.1350
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8604
_diffrn_reflns_theta_full        72.21
_diffrn_reflns_theta_max         72.21
_diffrn_reflns_theta_min         4.19
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   30.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega -108.00  -20.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -64.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -37.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00  -32.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00  100.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       55.0276 -125.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00  124.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       55.0276   38.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   92.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00  114.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega  124.00  166.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00   73.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  104.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   91.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553   50.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   77.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00  147.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -92.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega  103.00  176.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553   64.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   65.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000 -150.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0275509000
_diffrn_orient_matrix_UB_12      -0.0139381000
_diffrn_orient_matrix_UB_13      0.0821512000
_diffrn_orient_matrix_UB_21      -0.0153516000
_diffrn_orient_matrix_UB_22      -0.1189831000
_diffrn_orient_matrix_UB_23      -0.0098832000
_diffrn_orient_matrix_UB_31      0.1758299000
_diffrn_orient_matrix_UB_32      -0.0081658000
_diffrn_orient_matrix_UB_33      0.0038974000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3296
_reflns_number_total             4148
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0968P)²+1.7019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1820
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5(0.5) O1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C20(H20), C30(H30), C6(H6), C5(H5), C28(H28), C25(H25),
 C23(H23), C21(H21), C27(H27), C22(H22), C26(H26), C29(H29)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.75316(6) 0.73596(4) 0.42602(3) 0.0496(2) Uani 1 d . . .
O10 O 0.5685(3) 0.65096(19) 0.42184(13) 0.0481(6) Uani 1 d . . .
O17 O 0.7344(3) 0.8168(2) 0.50990(16) 0.0616(7) Uani 1 d . . .
N9 N 0.9697(3) 0.7911(3) 0.43409(18) 0.0517(7) Uani 1 d . . .
C12 C 0.3692(3) 0.5979(2) 0.47774(17) 0.0378(7) Uani 1 d . . .
C2 C 0.8101(3) 0.6535(3) 0.34580(18) 0.0405(7) Uani 1 d . . .
O34 O 0.7842(4) 0.9810(3) 0.3611(2) 0.0884(11) Uani 1 d . . .
O31 O 0.6213(4) 0.8553(3) 0.3460(2) 0.0818(10) Uani 1 d . . .
N13 N 0.3143(4) 0.6236(3) 0.5402(2) 0.0614(9) Uani 1 d . . .
N32 N 0.6532(4) 0.9472(3) 0.3519(2) 0.0685(10) Uani 1 d . . .
C11 C 0.4939(4) 0.6577(3) 0.4724(2) 0.0461(8) Uani 1 d . . .
C19 C 0.2872(4) 0.5210(3) 0.4318(2) 0.0507(8) Uani 1 d . . .
C3 C 0.9502(4) 0.6809(3) 0.3327(2) 0.0482(8) Uani 1 d . . .
C4 C 1.0127(4) 0.6392(3) 0.2775(2) 0.0545(9) Uani 1 d . . .
C18 C 0.3324(5) 0.4886(3) 0.3703(2) 0.0598(10) Uani 1 d . . .
H18 H 0.4206 0.5168 0.3580 0.072 Uiso 1 calc . . R
C8 C 1.0349(4) 0.7563(3) 0.3806(2) 0.0469(8) Uani 1 d . . .
C15 C 0.5195(4) 0.7247(3) 0.5331(2) 0.0514(8) Uani 1 d . . .
C16 C 0.6347(5) 0.7997(3) 0.5474(2) 0.0576(9) Uani 1 d . . .
H16 H 0.6389 0.8410 0.5879 0.069 Uiso 1 calc . . R
C7 C 1.1803(4) 0.7910(3) 0.3701(2) 0.0520(9) Uani 1 d . . .
C20 C 0.1574(5) 0.4760(4) 0.4509(3) 0.0693(12) Uani 1 d . . .
H20 H 0.1287 0.4953 0.4934 0.083 Uiso 1 calc . . R
C14 C 0.4032(5) 0.6969(3) 0.5721(2) 0.0615(10) Uani 1 d . . .
C30 C 0.9219(5) 0.5656(4) 0.2326(2) 0.0674(11) Uani 1 d . . .
H30 H 0.9585 0.5354 0.1949 0.081 Uiso 1 calc . . R
C6 C 1.2406(4) 0.7476(3) 0.3123(2) 0.0593(10) Uani 1 d . . .
H6 H 1.3361 0.7702 0.3047 0.071 Uiso 1 calc . . R
C5 C 1.1609(5) 0.6746(3) 0.2686(2) 0.0599(10) Uani 1 d . . .
H5 H 1.2035 0.6468 0.2320 0.072 Uiso 1 calc . . R
C28 C 0.7274(5) 0.5832(4) 0.3024(3) 0.0677(11) Uani 1 d . . .
H28 H 0.6315 0.5628 0.3107 0.081 Uiso 1 calc . . R
C25 C 1.0445(5) 0.8619(3) 0.4793(2) 0.0612(10) Uani 1 d . . .
H25 H 0.9996 0.8863 0.5162 0.073 Uiso 1 calc . . R
C23 C 0.2469(5) 0.4142(4) 0.3268(3) 0.0710(12) Uani 1 d . . .
H23 H 0.2779 0.3927 0.2853 0.085 Uiso 1 calc . . R
C21 C 0.0718(5) 0.4029(4) 0.4061(3) 0.0844(15) Uani 1 d . . .
H21 H -0.0167 0.3744 0.4179 0.101 Uiso 1 calc . . R
C27 C 1.2564(4) 0.8660(4) 0.4184(2) 0.0622(11) Uani 1 d . . .
H27 H 1.3521 0.8919 0.4134 0.075 Uiso 1 calc . . R
C22 C 0.1168(6) 0.3717(4) 0.3440(3) 0.0776(13) Uani 1 d . . .
H22 H 0.0591 0.3223 0.3140 0.093 Uiso 1 calc . . R
C26 C 1.1905(5) 0.9011(4) 0.4727(3) 0.0693(11) Uani 1 d . . .
H26 H 1.2413 0.9505 0.5051 0.083 Uiso 1 calc . . R
C24 C 0.3830(7) 0.7416(4) 0.6426(3) 0.0849(16) Uani 1 d . . .
H24A H 0.3389 0.8101 0.6349 0.127 Uiso 1 calc . . GR
H24B H 0.4821 0.7457 0.6751 0.127 Uiso 1 calc . . GR
H24C H 0.3151 0.6976 0.6629 0.127 Uiso 1 calc . . GR
C29 C 0.7804(5) 0.5389(4) 0.2446(3) 0.0729(12) Uani 1 d . . .
H29 H 0.7188 0.4913 0.2145 0.088 Uiso 1 calc . . R
O5 O 0.5486(8) 0.9998(6) 0.3780(5) 0.084(2) Uani 0.50 d . . .
O1 O 0.5620(11) 1.0054(8) 0.3100(9) 0.154(5) Uani 0.50 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O10 1.948(2) . ?
Cu1 O17 1.939(3) . ?
Cu1 N9 2.012(3) . ?
Cu1 C2 2.005(3) . ?
Cu1 O31 2.297(3) . ?
O10 C11 1.277(4) . ?
O17 C16 1.261(4) . ?
N9 C8 1.344(5) . ?
N9 C25 1.327(5) . ?
C12 N13 1.413(4) . ?
C12 C11 1.362(4) . ?
C12 C19 1.412(5) . ?
C2 C3 1.357(4) . ?
C2 C28 1.332(5) . ?
O34 N32 1.211(5) . ?
O31 N32 1.212(5) . ?
N13 C14 1.291(6) . ?
N32 O5 1.322(8) . ?
N32 O1 1.253(10) . ?
C11 C15 1.419(5) . ?
C19 C18 1.377(6) . ?
C19 C20 1.396(5) . ?
C3 C4 1.392(5) . ?
C3 C8 1.428(5) . ?
C4 C30 1.405(6) . ?
C4 C5 1.427(5) . ?
C18 H18 0.9300 . ?
C18 C23 1.379(6) . ?
C8 C7 1.411(5) . ?
C15 C16 1.384(6) . ?
C15 C14 1.431(5) . ?
C16 H16 0.9300 . ?
C7 C6 1.431(6) . ?
C7 C27 1.400(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(7) . ?
C14 C24 1.504(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.358(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.348(6) . ?
C5 H5 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.402(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.370(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.363(6) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29 0.9300 . ?
O5 O1 1.327(15) . ?

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
O10 Cu1 N9 166.45(12) . . ?
O10 Cu1 C2 90.78(11) . . ?
O10 Cu1 O31 92.49(11) . . ?
O17 Cu1 O10 96.81(10) . . ?
O17 Cu1 N9 89.55(12) . . ?
O17 Cu1 C2 170.61(12) . . ?
O17 Cu1 O31 94.00(14) . . ?
N9 Cu1 O31 99.01(13) . . ?
C2 Cu1 N9 81.90(13) . . ?
C2 Cu1 O31 91.17(14) . . ?
C11 O10 Cu1 119.3(2) . . ?
C16 O17 Cu1 124.2(3) . . ?
C8 N9 Cu1 112.0(2) . . ?
C25 N9 Cu1 128.7(3) . . ?
C25 N9 C8 119.0(3) . . ?
C11 C12 N13 110.8(3) . . ?
C11 C12 C19 131.6(3) . . ?
C19 C12 N13 117.6(3) . . ?
C3 C2 Cu1 112.7(3) . . ?
C28 C2 Cu1 129.6(3) . . ?
C28 C2 C3 117.6(3) . . ?
N32 O31 Cu1 120.8(3) . . ?
C14 N13 C12 106.5(3) . . ?
O34 N32 O31 123.9(4) . . ?
O34 N32 O5 118.8(5) . . ?
O34 N32 O1 110.1(6) . . ?
O31 N32 O5 111.3(5) . . ?
O31 N32 O1 114.5(6) . . ?
O1 N32 O5 62.0(7) . . ?
O10 C11 C12 124.7(3) . . ?
O10 C11 C15 129.4(3) . . ?
C12 C11 C15 106.0(3) . . ?
C18 C19 C12 122.4(3) . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 C12 117.9(4) . . ?
C2 C3 C4 123.9(4) . . ?
C2 C3 C8 115.7(3) . . ?
C4 C3 C8 120.4(3) . . ?
C3 C4 C30 116.9(3) . . ?
C3 C4 C5 118.9(4) . . ?
C30 C4 C5 124.2(4) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C23 119.9(4) . . ?
C23 C18 H18 120.0 . . ?
N9 C8 C3 117.3(3) . . ?
N9 C8 C7 123.2(4) . . ?
C7 C8 C3 119.5(3) . . ?
C11 C15 C14 105.1(3) . . ?
C16 C15 C11 124.5(3) . . ?
C16 C15 C14 130.4(4) . . ?
O17 C16 C15 125.5(4) . . ?
O17 C16 H16 117.3 . . ?
C15 C16 H16 117.3 . . ?
C8 C7 C6 118.8(4) . . ?
C27 C7 C8 116.6(4) . . ?
C27 C7 C6 124.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
N13 C14 C15 111.7(4) . . ?
N13 C14 C24 121.5(4) . . ?
C15 C14 C24 126.8(4) . . ?
C4 C30 H30 120.2 . . ?
C29 C30 C4 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C2 C28 H28 118.9 . . ?
C2 C28 C29 122.1(4) . . ?
C29 C28 H28 118.9 . . ?
N9 C25 H25 119.2 . . ?
N9 C25 C26 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C7 C27 H27 119.9 . . ?
C26 C27 C7 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N32 O5 O1 56.5(5) . . ?
N32 O1 O5 61.5(7) . . ?

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 O10 C11 C12 -175.7(3) . . . . ?
Cu1 O10 C11 C15 3.9(5) . . . . ?
Cu1 O17 C16 C15 -3.1(6) . . . . ?
Cu1 N9 C8 C3 -5.8(4) . . . . ?
Cu1 N9 C8 C7 173.9(3) . . . . ?
Cu1 N9 C25 C26 -172.6(3) . . . . ?
Cu1 C2 C3 C4 -176.6(3) . . . . ?
Cu1 C2 C3 C8 4.2(4) . . . . ?
Cu1 C2 C28 C29 174.4(4) . . . . ?
Cu1 O31 N32 O34 47.9(6) . . . . ?
Cu1 O31 N32 O5 -104.6(6) . . . . ?
Cu1 O31 N32 O1 -172.4(9) . . . . ?
O10 Cu1 O17 C16 6.4(4) . . . . ?
O10 Cu1 N9 C8 64.1(6) . . . . ?
O10 Cu1 N9 C25 -123.1(5) . . . . ?
O10 Cu1 C2 C3 -174.3(3) . . . . ?
O10 Cu1 C2 C28 10.5(4) . . . . ?
O10 Cu1 O31 N32 145.0(4) . . . . ?
O10 C11 C15 C16 1.5(7) . . . . ?
O10 C11 C15 C14 -178.9(4) . . . . ?
O17 Cu1 O10 C11 -6.5(3) . . . . ?
O17 Cu1 N9 C8 -177.6(3) . . . . ?
O17 Cu1 N9 C25 -4.8(4) . . . . ?
O17 Cu1 C2 C3 -30.2(10) . . . . ?
O17 Cu1 C2 C28 154.6(7) . . . . ?
O17 Cu1 O31 N32 48.0(4) . . . . ?
N9 Cu1 O10 C11 111.0(5) . . . . ?
N9 Cu1 O17 C16 -161.6(4) . . . . ?
N9 Cu1 C2 C3 -5.7(3) . . . . ?
N9 Cu1 C2 C28 179.1(4) . . . . ?
N9 Cu1 O31 N32 -42.2(4) . . . . ?
N9 C8 C7 C6 178.9(3) . . . . ?
N9 C8 C7 C27 -0.5(5) . . . . ?
N9 C25 C26 C27 0.3(7) . . . . ?
C12 N13 C14 C15 0.6(5) . . . . ?
C12 N13 C14 C24 -177.8(4) . . . . ?
C12 C11 C15 C16 -178.8(4) . . . . ?
C12 C11 C15 C14 0.8(4) . . . . ?
C12 C19 C18 C23 -179.1(4) . . . . ?
C12 C19 C20 C21 178.1(4) . . . . ?
C2 Cu1 O10 C11 168.0(3) . . . . ?
C2 Cu1 O17 C16 -137.3(7) . . . . ?
C2 Cu1 N9 C8 6.2(3) . . . . ?
C2 Cu1 N9 C25 179.1(4) . . . . ?
C2 Cu1 O31 N32 -124.2(4) . . . . ?
C2 C3 C4 C30 1.0(6) . . . . ?
C2 C3 C4 C5 179.6(4) . . . . ?
C2 C3 C8 N9 1.1(5) . . . . ?
C2 C3 C8 C7 -178.7(3) . . . . ?
C2 C28 C29 C30 1.7(8) . . . . ?
O34 N32 O5 O1 98.7(8) . . . . ?
O34 N32 O1 O5 -112.8(6) . . . . ?
O31 Cu1 O10 C11 -100.8(3) . . . . ?
O31 Cu1 O17 C16 99.4(4) . . . . ?
O31 Cu1 N9 C8 -83.7(3) . . . . ?
O31 Cu1 N9 C25 89.2(4) . . . . ?
O31 Cu1 C2 C3 93.2(3) . . . . ?
O31 Cu1 C2 C28 -82.0(4) . . . . ?
O31 N32 O5 O1 -107.3(7) . . . . ?
O31 N32 O1 O5 102.1(7) . . . . ?
N13 C12 C11 O10 179.2(3) . . . . ?
N13 C12 C11 C15 -0.5(4) . . . . ?
N13 C12 C19 C18 -178.7(3) . . . . ?
N13 C12 C19 C20 0.4(5) . . . . ?
C11 C12 N13 C14 -0.1(4) . . . . ?
C11 C12 C19 C18 4.0(6) . . . . ?
C11 C12 C19 C20 -177.0(4) . . . . ?
C11 C15 C16 O17 -2.1(7) . . . . ?
C11 C15 C14 N13 -0.9(5) . . . . ?
C11 C15 C14 C24 177.4(5) . . . . ?
C19 C12 N13 C14 -178.0(3) . . . . ?
C19 C12 C11 O10 -3.2(6) . . . . ?
C19 C12 C11 C15 177.1(4) . . . . ?
C19 C18 C23 C22 -0.1(7) . . . . ?
C19 C20 C21 C22 2.0(8) . . . . ?
C3 C2 C28 C29 -0.6(7) . . . . ?
C3 C4 C30 C29 0.1(7) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C8 C7 C6 -1.3(5) . . . . ?
C3 C8 C7 C27 179.2(3) . . . . ?
C4 C3 C8 N9 -178.1(3) . . . . ?
C4 C3 C8 C7 2.1(5) . . . . ?
C4 C30 C29 C28 -1.3(8) . . . . ?
C18 C19 C20 C21 -2.9(7) . . . . ?
C18 C23 C22 C21 -0.8(8) . . . . ?
C8 N9 C25 C26 -0.2(6) . . . . ?
C8 C3 C4 C30 -179.8(4) . . . . ?
C8 C3 C4 C5 -1.3(6) . . . . ?
C8 C7 C6 C5 -0.3(6) . . . . ?
C8 C7 C27 C26 0.7(6) . . . . ?
C16 C15 C14 N13 178.6(4) . . . . ?
C16 C15 C14 C24 -3.1(8) . . . . ?
C7 C6 C5 C4 1.2(6) . . . . ?
C7 C27 C26 C25 -0.6(7) . . . . ?
C20 C19 C18 C23 1.9(6) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C14 C15 C16 O17 178.5(4) . . . . ?
C30 C4 C5 C6 178.1(4) . . . . ?
C6 C7 C27 C26 -178.8(4) . . . . ?
C5 C4 C30 C29 -178.4(5) . . . . ?
C28 C2 C3 C4 -0.7(6) . . . . ?
C28 C2 C3 C8 -179.9(4) . . . . ?
C25 N9 C8 C3 -179.4(3) . . . . ?
C25 N9 C8 C7 0.3(6) . . . . ?
C27 C7 C6 C5 179.1(4) . . . . ?

_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_an-3
_database_code_depnum_ccdc_archive 'CCDC 1488811'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2017-03-12 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H26 Cu N5 O5'
_chemical_formula_sum            'C34 H26 Cu N5 O5'
_chemical_formula_weight         648.15
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9167(2)
_cell_length_b                   13.7410(2)
_cell_length_c                   18.0275(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6935(18)
_cell_angle_gamma                90.00
_cell_volume                     2900.69(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0310
_cell_measurement_theta_min      4.8760
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1137
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11617
_diffrn_reflns_theta_full        72.21
_diffrn_reflns_theta_max         72.21
_diffrn_reflns_theta_min         4.90
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   26.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   23.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00   30.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   19.0000  150.0000 117

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   74.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -57.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   93.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       55.0276 -125.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   51.00  115.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00   73.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   72.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00  102.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -50.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   78.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   92.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00   90.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   82.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega  101.00  128.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   44.00   69.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   63.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00   85.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 19 omega   74.00  146.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -92.0000  -90.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0877714000
_diffrn_orient_matrix_UB_12      0.0103937000
_diffrn_orient_matrix_UB_13      -0.0524072000
_diffrn_orient_matrix_UB_21      0.0962882000
_diffrn_orient_matrix_UB_22      0.0114084000
_diffrn_orient_matrix_UB_23      0.0693871000
_diffrn_orient_matrix_UB_31      0.0181420000
_diffrn_orient_matrix_UB_32      -0.1110365000
_diffrn_orient_matrix_UB_33      0.0022163000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4818
_reflns_number_total             5596
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.8468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1427
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C23(H23), C8(H8), C7(H7), C9(H9), C13(H13), C12(H12),
 C14(H14), C20(H20), C34(H34), C29(H29), C31(H31), C17(H17), C30(H30), C33(H33),
  C21(H21), C24(H24), C25(H25), C18(H18)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O -0.04203(14) 0.74652(12) 0.60049(10) 0.0531(4) Uani 1 d . . .
O2 O -0.00068(14) 0.94818(12) 0.58858(10) 0.0519(4) Uani 1 d . . .
N4 N 0.19145(17) 0.72093(14) 0.65096(12) 0.0490(5) Uani 1 d . . .
N3 N 0.23260(17) 0.90873(15) 0.64330(11) 0.0489(4) Uani 1 d . . .
C2 C -0.1843(2) 0.86369(17) 0.56134(13) 0.0465(5) Uani 1 d . . .
N2 N -0.17601(18) 1.02443(15) 0.55370(12) 0.0509(5) Uani 1 d . . .
N1 N -0.29151(19) 0.99915(16) 0.53601(13) 0.0569(5) Uani 1 d . . .
H1 H -0.3483 1.0384 0.5245 0.068 Uiso 1 calc . . R
C15 C -0.1942(2) 0.6627(2) 0.70995(14) 0.0536(6) Uani 1 d . . .
H15 H -0.1498 0.7188 0.7177 0.064 Uiso 1 calc . . R
C23 C 0.1677(2) 0.62745(19) 0.65384(17) 0.0598(6) Uani 1 d . . .
H23 H 0.0921 0.6074 0.6400 0.072 Uiso 1 calc . . R
C11 C -0.24222(18) 0.63181(18) 0.63483(14) 0.0476(5) Uani 1 d . . .
C10 C -0.3116(2) 0.54603(19) 0.62556(16) 0.0552(6) Uani 1 d . . .
C5 C -0.1468(2) 0.76770(17) 0.57773(13) 0.0460(5) Uani 1 d . . .
C19 C -0.0868(3) 1.3220(2) 0.56945(19) 0.0691(8) Uani 1 d . . .
C28 C 0.3236(2) 0.85102(19) 0.66816(14) 0.0511(5) Uani 1 d . . .
C6 C -0.2260(2) 0.68335(18) 0.56985(14) 0.0481(5) Uani 1 d . . .
C8 C -0.3449(3) 0.5682(2) 0.48976(18) 0.0685(8) Uani 1 d . . .
H8 H -0.3787 0.5477 0.4416 0.082 Uiso 1 calc . . R
C7 C -0.2773(2) 0.6514(2) 0.49895(15) 0.0583(6) Uani 1 d . . .
H7 H -0.2664 0.6862 0.4566 0.070 Uiso 1 calc . . R
C3 C -0.2966(2) 0.90501(19) 0.54028(14) 0.0521(6) Uani 1 d . . .
C27 C 0.3015(2) 0.74915(19) 0.67241(14) 0.0496(5) Uani 1 d . . .
C4 C -0.4113(2) 0.8560(2) 0.52358(19) 0.0677(7) Uani 1 d . . .
H4A H -0.4168 0.8176 0.4786 0.102 Uiso 1 calc . . GR
H4B H -0.4704 0.9044 0.5164 0.102 Uiso 1 calc . . GR
H4C H -0.4199 0.8147 0.5651 0.102 Uiso 1 calc . . GR
C9 C -0.3616(2) 0.5166(2) 0.5514(2) 0.0686(8) Uani 1 d . . .
H9 H -0.4068 0.4610 0.5446 0.082 Uiso 1 calc . . R
C26 C 0.3906(2) 0.6841(2) 0.69602(17) 0.0635(7) Uani 1 d . . .
C13 C -0.2790(3) 0.5243(3) 0.7600(2) 0.0787(10) Uani 1 d . . .
H13 H -0.2895 0.4883 0.8019 0.094 Uiso 1 calc . . R
C12 C -0.3262(2) 0.4945(2) 0.6908(2) 0.0737(9) Uani 1 d . . .
H12 H -0.3701 0.4380 0.6854 0.088 Uiso 1 calc . . R
C14 C -0.2139(2) 0.6096(3) 0.76976(17) 0.0706(8) Uani 1 d . . .
H14 H -0.1833 0.6305 0.8184 0.085 Uiso 1 calc . . R
C1 C -0.1091(2) 0.94456(16) 0.56965(13) 0.0456(5) Uani 1 d . . .
C16 C -0.1454(2) 1.12474(18) 0.55803(14) 0.0518(6) Uani 1 d . . .
C20 C -0.1954(3) 1.2918(2) 0.5437(2) 0.0899(11) Uani 1 d . . .
H20 H -0.2518 1.3385 0.5295 0.108 Uiso 1 calc . . R
C34 C 0.5041(3) 0.7236(3) 0.7183(2) 0.0840(10) Uani 1 d . . .
H34 H 0.5646 0.6817 0.7356 0.101 Uiso 1 calc . . R
C29 C 0.2505(2) 1.0038(2) 0.63758(16) 0.0594(6) Uani 1 d . . .
H29 H 0.1886 1.0440 0.6199 0.071 Uiso 1 calc . . R
C31 C 0.4496(3) 0.9878(3) 0.6829(2) 0.0784(9) Uani 1 d . . .
H31 H 0.5218 1.0152 0.6963 0.094 Uiso 1 calc . . R
C17 C -0.0345(3) 1.1535(2) 0.5822(3) 0.0930(13) Uani 1 d . . .
H17 H 0.0223 1.1070 0.5953 0.112 Uiso 1 calc . . R
C22 C -0.0541(4) 1.4290(2) 0.5778(3) 0.0971(13) Uani 1 d . . .
H22A H -0.0960 1.4650 0.5360 0.146 Uiso 1 calc . . GR
H22B H 0.0263 1.4359 0.5786 0.146 Uiso 1 calc . . GR
H22C H -0.0720 1.4537 0.6240 0.146 Uiso 1 calc . . GR
C30 C 0.3583(3) 1.0450(2) 0.65712(19) 0.0731(8) Uani 1 d . . .
H30 H 0.3677 1.1117 0.6525 0.088 Uiso 1 calc . . R
C33 C 0.5242(3) 0.8181(3) 0.7145(2) 0.0847(10) Uani 1 d . . .
H33 H 0.5987 0.8407 0.7287 0.102 Uiso 1 calc . . R
C21 C -0.2265(3) 1.1938(2) 0.5376(2) 0.0778(9) Uani 1 d . . .
H21 H -0.3020 1.1761 0.5198 0.093 Uiso 1 calc . . R
C24 C 0.2520(3) 0.5573(2) 0.6770(2) 0.0708(8) Uani 1 d . . .
H24 H 0.2326 0.4918 0.6777 0.085 Uiso 1 calc . . R
C32 C 0.4350(2) 0.8866(2) 0.68942(18) 0.0657(7) Uani 1 d . . .
C25 C 0.3628(3) 0.5858(2) 0.69848(19) 0.0731(8) Uani 1 d . . .
H25 H 0.4196 0.5400 0.7147 0.088 Uiso 1 calc . . R
C18 C -0.0065(3) 1.2514(2) 0.5873(3) 0.0903(12) Uani 1 d . . .
H18 H 0.0694 1.2692 0.6035 0.108 Uiso 1 calc . . R
O6 O 0.0367(2) 0.85819(15) 0.74178(11) 0.0732(6) Uani 1 d . . .
N5 N 0.0851(2) 0.81206(16) 0.79917(12) 0.0557(5) Uani 1 d . . .
O5 O 0.0266(2) 0.7772(2) 0.84198(14) 0.0878(7) Uani 1 d . . .
O7 O 0.1895(2) 0.8025(2) 0.81182(13) 0.0864(7) Uani 1 d . . .
Cu1 Cu 0.08556(3) 0.83430(2) 0.62538(2) 0.04616(14) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.273(3) . ?
O1 Cu1 1.9274(16) . ?
O2 C1 1.274(3) . ?
O2 Cu1 1.9214(16) . ?
N4 C23 1.318(3) . ?
N4 C27 1.354(3) . ?
N4 Cu1 2.004(2) . ?
N3 C28 1.351(3) . ?
N3 C29 1.330(3) . ?
N3 Cu1 2.0026(19) . ?
C2 C5 1.406(3) . ?
C2 C3 1.438(3) . ?
C2 C1 1.418(3) . ?
N2 N1 1.398(3) . ?
N2 C1 1.356(3) . ?
N2 C16 1.424(3) . ?
N1 H1 0.8600 . ?
N1 C3 1.298(3) . ?
C15 H15 0.9300 . ?
C15 C11 1.433(4) . ?
C15 C14 1.358(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(4) . ?
C11 C10 1.432(3) . ?
C11 C6 1.412(3) . ?
C10 C9 1.418(4) . ?
C10 C12 1.411(4) . ?
C5 C6 1.485(3) . ?
C19 C20 1.357(5) . ?
C19 C22 1.521(4) . ?
C19 C18 1.360(5) . ?
C28 C27 1.429(4) . ?
C28 C32 1.399(4) . ?
C6 C7 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.391(4) . ?
C8 C9 1.363(5) . ?
C7 H7 0.9300 . ?
C3 C4 1.503(4) . ?
C27 C26 1.392(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9 0.9300 . ?
C26 C34 1.444(5) . ?
C26 C25 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.334(5) . ?
C13 C14 1.399(5) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.370(5) . ?
C16 C21 1.356(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.325(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.353(5) . ?
C31 C32 1.409(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.428(5) . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.364(5) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
O6 N5 1.258(3) . ?
O6 Cu1 2.303(2) . ?
N5 O5 1.229(3) . ?
N5 O7 1.229(3) . ?

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
C5 O1 Cu1 128.02(15) . . ?
C1 O2 Cu1 120.76(15) . . ?
C23 N4 C27 118.1(2) . . ?
C23 N4 Cu1 129.47(18) . . ?
C27 N4 Cu1 112.24(16) . . ?
C28 N3 Cu1 112.23(16) . . ?
C29 N3 C28 118.1(2) . . ?
C29 N3 Cu1 129.56(19) . . ?
C5 C2 C3 132.0(2) . . ?
C5 C2 C1 122.9(2) . . ?
C1 C2 C3 104.9(2) . . ?
N1 N2 C16 119.0(2) . . ?
C1 N2 N1 111.3(2) . . ?
C1 N2 C16 129.6(2) . . ?
N2 N1 H1 126.6 . . ?
C3 N1 N2 106.8(2) . . ?
C3 N1 H1 126.6 . . ?
C11 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C11 119.5(3) . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C10 C11 C15 118.4(2) . . ?
C6 C11 C15 122.9(2) . . ?
C6 C11 C10 118.7(2) . . ?
C9 C10 C11 118.5(2) . . ?
C12 C10 C11 118.3(3) . . ?
C12 C10 C9 123.2(3) . . ?
O1 C5 C2 122.4(2) . . ?
O1 C5 C6 114.9(2) . . ?
C2 C5 C6 122.7(2) . . ?
C20 C19 C22 122.7(3) . . ?
C20 C19 C18 116.5(3) . . ?
C18 C19 C22 120.7(4) . . ?
N3 C28 C27 116.6(2) . . ?
N3 C28 C32 123.2(3) . . ?
C32 C28 C27 120.1(3) . . ?
C11 C6 C5 119.6(2) . . ?
C7 C6 C11 120.2(2) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C2 C3 C4 130.0(2) . . ?
N1 C3 C2 111.0(2) . . ?
N1 C3 C4 119.0(2) . . ?
N4 C27 C28 116.3(2) . . ?
N4 C27 C26 123.1(3) . . ?
C26 C27 C28 120.5(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C27 C26 C34 117.8(3) . . ?
C27 C26 C25 117.4(3) . . ?
C25 C26 C34 124.8(3) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C10 C12 H12 119.0 . . ?
C13 C12 C10 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O2 C1 C2 130.4(2) . . ?
O2 C1 N2 123.5(2) . . ?
N2 C1 C2 106.1(2) . . ?
C17 C16 N2 121.3(2) . . ?
C21 C16 N2 120.0(3) . . ?
C21 C16 C17 118.7(3) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.0(3) . . ?
C21 C20 H20 118.5 . . ?
C26 C34 H34 119.2 . . ?
C33 C34 C26 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
N3 C29 H29 118.8 . . ?
N3 C29 C30 122.3(3) . . ?
C30 C29 H29 118.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122.1(3) . . ?
C32 C33 H33 119.0 . . ?
C16 C21 C20 119.3(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C28 C32 C31 116.6(3) . . ?
C28 C32 C33 118.0(3) . . ?
C31 C32 C33 125.5(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N5 O6 Cu1 121.54(17) . . ?
O5 N5 O6 119.1(3) . . ?
O5 N5 O7 120.9(3) . . ?
O7 N5 O6 120.0(3) . . ?
O1 Cu1 N4 90.17(8) . . ?
O1 Cu1 N3 170.39(8) . . ?
O1 Cu1 O6 88.83(9) . . ?
O2 Cu1 O1 94.64(7) . . ?
O2 Cu1 N4 170.46(8) . . ?
O2 Cu1 N3 92.05(8) . . ?
O2 Cu1 O6 89.38(8) . . ?
N4 Cu1 O6 98.97(8) . . ?
N3 Cu1 N4 82.25(8) . . ?
N3 Cu1 O6 98.15(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C6 C11 66.6(3) . . . . ?
O1 C5 C6 C7 -108.9(3) . . . . ?
N4 C23 C24 C25 0.9(5) . . . . ?
N4 C27 C26 C34 -179.3(3) . . . . ?
N4 C27 C26 C25 -1.1(4) . . . . ?
N3 C28 C27 N4 0.1(3) . . . . ?
N3 C28 C27 C26 178.8(2) . . . . ?
N3 C28 C32 C31 -0.8(4) . . . . ?
N3 C28 C32 C33 -179.8(3) . . . . ?
N3 C29 C30 C31 0.1(5) . . . . ?
C2 C5 C6 C11 -113.4(3) . . . . ?
C2 C5 C6 C7 71.1(3) . . . . ?
N2 N1 C3 C2 0.2(3) . . . . ?
N2 N1 C3 C4 -179.7(2) . . . . ?
N2 C16 C17 C18 -178.9(3) . . . . ?
N2 C16 C21 C20 178.6(3) . . . . ?
N1 N2 C1 O2 -178.9(2) . . . . ?
N1 N2 C1 C2 0.5(3) . . . . ?
N1 N2 C16 C17 173.6(3) . . . . ?
N1 N2 C16 C21 -6.7(4) . . . . ?
C15 C11 C10 C9 178.4(2) . . . . ?
C15 C11 C10 C12 -2.0(3) . . . . ?
C15 C11 C6 C5 6.4(4) . . . . ?
C15 C11 C6 C7 -178.1(2) . . . . ?
C23 N4 C27 C28 179.8(2) . . . . ?
C23 N4 C27 C26 1.1(4) . . . . ?
C23 N4 Cu1 O1 -5.5(2) . . . . ?
C23 N4 Cu1 O2 -125.9(5) . . . . ?
C23 N4 Cu1 N3 -179.6(2) . . . . ?
C23 N4 Cu1 O6 83.3(2) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C11 C15 C14 C13 0.8(4) . . . . ?
C11 C10 C9 C8 -0.1(4) . . . . ?
C11 C10 C12 C13 1.1(4) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
C10 C11 C6 C5 -175.0(2) . . . . ?
C10 C11 C6 C7 0.5(4) . . . . ?
C5 O1 Cu1 O2 -8.4(2) . . . . ?
C5 O1 Cu1 N4 179.9(2) . . . . ?
C5 O1 Cu1 N3 -142.4(4) . . . . ?
C5 O1 Cu1 O6 80.9(2) . . . . ?
C5 C2 C3 N1 175.2(3) . . . . ?
C5 C2 C3 C4 -5.0(5) . . . . ?
C5 C2 C1 O2 3.3(4) . . . . ?
C5 C2 C1 N2 -176.0(2) . . . . ?
C5 C6 C7 C8 175.0(3) . . . . ?
C19 C20 C21 C16 -0.1(6) . . . . ?
C28 N3 C29 C30 -0.9(4) . . . . ?
C28 N3 Cu1 O1 -43.0(6) . . . . ?
C28 N3 Cu1 O2 -177.16(17) . . . . ?
C28 N3 Cu1 N4 -4.84(17) . . . . ?
C28 N3 Cu1 O6 93.18(17) . . . . ?
C28 C27 C26 C34 2.1(4) . . . . ?
C28 C27 C26 C25 -179.7(3) . . . . ?
C6 C11 C10 C9 -0.2(3) . . . . ?
C6 C11 C10 C12 179.3(2) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C3 C2 C5 O1 -175.2(2) . . . . ?
C3 C2 C5 C6 4.9(4) . . . . ?
C3 C2 C1 O2 179.0(2) . . . . ?
C3 C2 C1 N2 -0.4(3) . . . . ?
C27 N4 C23 C24 -1.0(4) . . . . ?
C27 N4 Cu1 O1 178.95(17) . . . . ?
C27 N4 Cu1 O2 58.6(5) . . . . ?
C27 N4 Cu1 N3 4.87(17) . . . . ?
C27 N4 Cu1 O6 -92.21(18) . . . . ?
C27 C28 C32 C31 179.5(3) . . . . ?
C27 C28 C32 C33 0.5(4) . . . . ?
C27 C26 C34 C33 -1.9(5) . . . . ?
C27 C26 C25 C24 1.0(5) . . . . ?
C9 C10 C12 C13 -179.4(3) . . . . ?
C9 C8 C7 C6 0.1(5) . . . . ?
C26 C34 C33 C32 0.9(6) . . . . ?
C12 C10 C9 C8 -179.6(3) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C14 C15 C11 C10 1.1(3) . . . . ?
C14 C15 C11 C6 179.7(2) . . . . ?
C14 C13 C12 C10 0.8(5) . . . . ?
C1 O2 Cu1 O1 9.49(19) . . . . ?
C1 O2 Cu1 N4 129.5(4) . . . . ?
C1 O2 Cu1 N3 -177.42(19) . . . . ?
C1 O2 Cu1 O6 -79.29(19) . . . . ?
C1 C2 C5 O1 -0.8(4) . . . . ?
C1 C2 C5 C6 179.2(2) . . . . ?
C1 C2 C3 N1 0.1(3) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 N2 N1 C3 -0.5(3) . . . . ?
C1 N2 C16 C17 -1.1(5) . . . . ?
C1 N2 C16 C21 178.5(3) . . . . ?
C16 N2 N1 C3 -176.1(2) . . . . ?
C16 N2 C1 O2 -3.9(4) . . . . ?
C16 N2 C1 C2 175.6(2) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C20 C19 C18 C17 -2.2(6) . . . . ?
C34 C26 C25 C24 179.1(3) . . . . ?
C34 C33 C32 C28 -0.2(5) . . . . ?
C34 C33 C32 C31 -179.1(4) . . . . ?
C29 N3 C28 C27 -179.0(2) . . . . ?
C29 N3 C28 C32 1.2(4) . . . . ?
C29 N3 Cu1 O1 140.4(4) . . . . ?
C29 N3 Cu1 O2 6.3(2) . . . . ?
C29 N3 Cu1 N4 178.6(2) . . . . ?
C29 N3 Cu1 O6 -83.3(2) . . . . ?
C17 C16 C21 C20 -1.7(6) . . . . ?
C22 C19 C20 C21 -178.5(4) . . . . ?
C22 C19 C18 C17 178.2(4) . . . . ?
C30 C31 C32 C28 0.0(5) . . . . ?
C30 C31 C32 C33 178.9(3) . . . . ?
C21 C16 C17 C18 1.5(6) . . . . ?
C32 C28 C27 N4 179.8(2) . . . . ?
C32 C28 C27 C26 -1.5(4) . . . . ?
C32 C31 C30 C29 0.4(5) . . . . ?
C25 C26 C34 C33 -179.9(4) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
N5 O6 Cu1 O1 97.3(2) . . . . ?
N5 O6 Cu1 O2 -168.1(2) . . . . ?
N5 O6 Cu1 N4 7.3(2) . . . . ?
N5 O6 Cu1 N3 -76.1(2) . . . . ?
Cu1 O1 C5 C2 5.2(3) . . . . ?
Cu1 O1 C5 C6 -174.80(16) . . . . ?
Cu1 O2 C1 C2 -9.1(4) . . . . ?
Cu1 O2 C1 N2 170.20(17) . . . . ?
Cu1 N4 C23 C24 -176.3(2) . . . . ?
Cu1 N4 C27 C28 -4.1(3) . . . . ?
Cu1 N4 C27 C26 177.2(2) . . . . ?
Cu1 N3 C28 C27 4.0(3) . . . . ?
Cu1 N3 C28 C32 -175.7(2) . . . . ?
Cu1 N3 C29 C30 175.5(2) . . . . ?
Cu1 O6 N5 O5 -135.5(2) . . . . ?
Cu1 O6 N5 O7 44.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.054 0.180 0.965 10.3 0.2 ?
2 -0.054 0.820 0.035 10.3 0.2 ?
3 0.446 0.680 0.535 10.3 0.2 ?
4 0.554 0.320 0.465 10.3 0.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
