# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1039303'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 Cu2 N28 O2'
_chemical_formula_weight         1112.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   12.3344(8)
_cell_length_b                   14.2954(9)
_cell_length_c                   15.4511(5)
_cell_angle_alpha                95.631(4)
_cell_angle_beta                 107.583(4)
_cell_angle_gamma                108.242(6)
_cell_volume                     2410.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7595
_cell_measurement_theta_min      3.0840
_cell_measurement_theta_max      28.8220

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            18321
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8470
_reflns_number_gt                6553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8470
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.011
_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 0.34156(3) 0.18265(2) 0.47121(2) 0.03657(12) Uani 1 1 d . . . . .
Cu2 Cu 0.73878(4) 0.29479(3) 0.06954(2) 0.04412(13) Uani 1 1 d . . . . .
N1 N 0.2730(2) 0.04397(16) 0.38554(15) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.2498(2) 0.21700(16) 0.35476(16) 0.0352(6) Uani 1 1 d . . . . .
N3 N 0.4450(2) 0.32654(17) 0.53622(16) 0.0394(6) Uani 1 1 d . . . . .
N4 N 0.4284(3) 0.39905(19) 0.58758(18) 0.0491(7) Uani 1 1 d . . . . .
N5 N 0.5315(3) 0.4768(2) 0.6221(2) 0.0588(8) Uani 1 1 d . . . . .
N6 N 0.6176(3) 0.45778(19) 0.5951(2) 0.0573(8) Uani 1 1 d . . . . .
N7 N 0.5384(3) 0.21800(18) 0.44265(18) 0.0435(6) Uani 1 1 d . . . . .
N8 N 0.7798(3) 0.2923(3) 0.4550(3) 0.0797(10) Uani 1 1 d . . . . .
N9 N 0.3953(2) 0.13081(17) 0.58509(16) 0.0384(6) Uani 1 1 d . . . . .
N10 N 0.4971(3) 0.1135(2) 0.6272(2) 0.0524(7) Uani 1 1 d . . . . .
N11 N 0.4851(3) 0.0778(2) 0.7010(2) 0.0601(8) Uani 1 1 d . . . . .
N12 N 0.3763(3) 0.0714(2) 0.70805(19) 0.0556(8) Uani 1 1 d . . . . .
N13 N 0.1793(3) 0.15519(19) 0.53222(17) 0.0432(6) Uani 1 1 d . . . . .
N14 N 0.0129(4) 0.0944(3) 0.6229(3) 0.0891(12) Uani 1 1 d . . . . .
N15 N 0.6165(3) 0.32303(19) 0.12134(18) 0.0481(7) Uani 1 1 d . . . . .
N16 N 0.6277(3) 0.31402(18) -0.04789(17) 0.0426(6) Uani 1 1 d . . . . .
N17 N 0.8813(3) 0.31992(19) 0.02703(17) 0.0455(7) Uani 1 1 d . . . . .
N18 N 0.9035(3) 0.2657(2) -0.03757(19) 0.0586(8) Uani 1 1 d . . . . .
N19 N 1.0151(3) 0.3142(3) -0.0342(2) 0.0630(9) Uani 1 1 d . . . . .
N20 N 1.0691(3) 0.4003(2) 0.0328(2) 0.0571(8) Uani 1 1 d . . . . .
N21 N 0.8921(3) 0.46665(19) 0.16175(18) 0.0489(7) Uani 1 1 d . . . . .
N22 N 1.1141(4) 0.6205(2) 0.2680(3) 0.0838(12) Uani 1 1 d . . . . .
N23 N 0.8090(3) 0.2327(2) 0.17186(18) 0.0502(7) Uani 1 1 d . . . . .
N24 N 0.8836(3) 0.2724(2) 0.26075(19) 0.0622(9) Uani 1 1 d . . . . .
N25 N 0.9099(3) 0.1996(3) 0.2966(2) 0.0725(10) Uani 1 1 d . . . . .
N26 N 0.8544(3) 0.1113(3) 0.2335(2) 0.0710(9) Uani 1 1 d . . . . .
N27 N 0.6650(3) 0.1076(2) 0.0034(2) 0.0672(9) Uani 1 1 d . . . . .
N28 N 0.6332(6) -0.0956(3) -0.0320(4) 0.136(2) Uani 1 1 d . . . . .
C1 C 0.2885(3) -0.0408(2) 0.4026(2) 0.0408(7) Uani 1 1 d . . . . .
H1 H 0.3395 -0.0403 0.4628 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2337(3) -0.1303(2) 0.3367(2) 0.0461(8) Uani 1 1 d . . . . .
H2 H 0.2471 -0.1896 0.3518 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1608(4) -0.1326(2) 0.2505(2) 0.0545(10) Uani 1 1 d . . . . .
H3 H 0.1221 -0.1937 0.2049 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1427(4) -0.0439(2) 0.2286(2) 0.0529(9) Uani 1 1 d . . . . .
C5 C 0.2020(3) 0.0428(2) 0.29909(18) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.1900(3) 0.1363(2) 0.28222(19) 0.0375(7) Uani 1 1 d . . . . .
C7 C 0.1187(4) 0.1415(3) 0.1957(2) 0.0562(10) Uani 1 1 d . . . . .
C8 C 0.1135(4) 0.2368(3) 0.1835(2) 0.0664(12) Uani 1 1 d . . . . .
H8 H 0.0680 0.2447 0.1248 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1743(4) 0.3169(3) 0.2565(2) 0.0567(10) Uani 1 1 d . . . . .
H9 H 0.1714 0.3814 0.2492 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2405(3) 0.3047(2) 0.3415(2) 0.0450(8) Uani 1 1 d . . . . .
H10 H 0.2806 0.3611 0.3923 0.054 Uiso 1 1 calc R U . . .
C11 C 0.0558(5) 0.0511(3) 0.1243(2) 0.0860(16) Uani 1 1 d . . . . .
H11 H 0.0050 0.0535 0.0651 0.103 Uiso 1 1 calc R U . . .
C12 C 0.0675(5) -0.0382(3) 0.1398(2) 0.0819(15) Uani 1 1 d . . . . .
H12 H 0.0254 -0.0969 0.0915 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5609(3) 0.3650(2) 0.5420(2) 0.0413(7) Uani 1 1 d . . . . .
C14 C 0.6143(3) 0.3087(2) 0.4941(2) 0.0422(7) Uani 1 1 d . . . . .
C15 C 0.7345(4) 0.3464(3) 0.4995(3) 0.0677(11) Uani 1 1 d . . . . .
H15 H 0.7857 0.4120 0.5355 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7042(4) 0.2021(3) 0.4050(3) 0.0679(11) Uani 1 1 d . . . . .
H16 H 0.7338 0.1616 0.3728 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5840(4) 0.1650(3) 0.3979(2) 0.0543(9) Uani 1 1 d . . . . .
H17 H 0.5325 0.1001 0.3604 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3247(3) 0.1048(2) 0.6356(2) 0.0415(7) Uani 1 1 d . . . . .
C19 C 0.2050(3) 0.1150(2) 0.6082(2) 0.0419(7) Uani 1 1 d . . . . .
C20 C 0.0712(4) 0.1657(3) 0.5044(2) 0.0575(9) Uani 1 1 d . . . . .
H20 H 0.0492 0.1942 0.4518 0.069 Uiso 1 1 calc R U . . .
C21 C -0.0089(4) 0.1362(3) 0.5503(3) 0.0771(13) Uani 1 1 d . . . . .
H21 H -0.0842 0.1464 0.5286 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1212(4) 0.0838(3) 0.6515(3) 0.0700(11) Uani 1 1 d . . . . .
H22 H 0.1412 0.0539 0.7034 0.084 Uiso 1 1 calc R U . . .
C23 C 0.6181(4) 0.3330(3) 0.2082(3) 0.0611(10) Uani 1 1 d . . . . .
H23 H 0.6806 0.3213 0.2543 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5312(5) 0.3599(3) 0.2336(3) 0.0793(13) Uani 1 1 d . . . . .
H24 H 0.5351 0.3667 0.2964 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4417(5) 0.3763(3) 0.1692(3) 0.0787(13) Uani 1 1 d . . . . .
H25 H 0.3824 0.3946 0.1867 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4350(4) 0.3667(3) 0.0760(3) 0.0679(11) Uani 1 1 d . . . . .
C27 C 0.5271(3) 0.3408(2) 0.0562(2) 0.0480(8) Uani 1 1 d . . . . .
C28 C 0.5332(3) 0.3348(2) -0.0351(2) 0.0475(8) Uani 1 1 d . . . . .
C29 C 0.4428(4) 0.3511(3) -0.1068(3) 0.0639(11) Uani 1 1 d . . . . .
C30 C 0.4555(4) 0.3449(3) -0.1947(3) 0.0718(12) Uani 1 1 d . . . . .
H30 H 0.3977 0.3556 -0.2455 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5509(4) 0.3235(3) -0.2066(2) 0.0645(11) Uani 1 1 d . . . . .
H31 H 0.5601 0.3198 -0.2656 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6352(4) 0.3070(2) -0.1318(2) 0.0528(9) Uani 1 1 d . . . . .
H32 H 0.7000 0.2902 -0.1414 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3482(5) 0.3740(4) -0.0851(4) 0.0939(16) Uani 1 1 d . . . . .
H33 H 0.2862 0.3840 -0.1331 0.113 Uiso 1 1 calc R U . . .
C34 C 0.3442(5) 0.3818(4) 0.0010(4) 0.0917(15) Uani 1 1 d . . . . .
H34 H 0.2800 0.3978 0.0126 0.110 Uiso 1 1 calc R U . . .
C35 C 0.9837(3) 0.4006(2) 0.0684(2) 0.0429(8) Uani 1 1 d . . . . .
C36 C 0.9948(3) 0.4769(2) 0.1443(2) 0.0434(8) Uani 1 1 d . . . . .
C37 C 1.1040(4) 0.5524(2) 0.1966(3) 0.0619(10) Uani 1 1 d . . . . .
H37 H 1.1745 0.5566 0.1819 0.074 Uiso 1 1 calc R U . . .
C38 C 1.0115(5) 0.6099(3) 0.2831(3) 0.0779(13) Uani 1 1 d . . . . .
H38 H 1.0133 0.6571 0.3318 0.093 Uiso 1 1 calc R U . . .
C39 C 0.9019(4) 0.5340(3) 0.2320(3) 0.0622(10) Uani 1 1 d . . . . .
H39 H 0.8318 0.5297 0.2474 0.075 Uiso 1 1 calc R U . . .
C40 C 0.7940(4) 0.1347(3) 0.1584(2) 0.0549(9) Uani 1 1 d . . . . .
C41 C 0.7182(4) 0.0662(3) 0.0683(3) 0.0638(10) Uani 1 1 d . . . . .
C42 C 0.5982(5) 0.0469(3) -0.0794(3) 0.0946(17) Uani 1 1 d . . . . .
H42 H 0.5589 0.0736 -0.1284 0.114 Uiso 1 1 calc R U . . .
C43 C 0.5843(6) -0.0521(4) -0.0962(4) 0.127(2) Uani 1 1 d . . . . .
H43 H 0.5372 -0.0916 -0.1571 0.153 Uiso 1 1 calc R U . . .
C44 C 0.7023(5) -0.0355(3) 0.0508(4) 0.108(2) Uani 1 1 d . . . . .
H44 H 0.7419 -0.0627 0.0992 0.130 Uiso 1 1 calc R U . . .
O222 O 0.2164(3) 0.4218(4) 0.6196(3) 0.1517(18) Uani 1 1 d G . . . .
H22A H 0.2734 0.4141 0.6008 0.228 Uiso 1 1 d G U . . .
H22B H 0.1529 0.4195 0.5648 0.228 Uiso 1 1 d G U . . .
O111 O 1.0307(3) 0.4203(3) 0.4481(3) 0.1549(19) Uani 1 1 d G . . . .
H11A H 0.9670 0.3755 0.4524 0.232 Uiso 1 1 d G U . . .
H11B H 1.0733 0.3714 0.4409 0.232 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N9 1.986(2) . ?
Cu1 N3 2.011(2) . ?
Cu1 N2 2.012(2) . ?
Cu1 N1 2.039(2) . ?
Cu1 N13 2.402(3) . ?
Cu2 N23 1.992(3) . ?
Cu2 N17 2.000(3) . ?
Cu2 N16 2.019(2) . ?
Cu2 N15 2.031(3) . ?
N1 C1 1.325(3) . ?
N1 C5 1.353(3) . ?
N2 C10 1.324(3) . ?
N2 C6 1.359(4) . ?
N3 C13 1.333(4) . ?
N3 N4 1.348(3) . ?
N4 N5 1.314(4) . ?
N5 N6 1.341(4) . ?
N6 C13 1.334(4) . ?
N7 C17 1.329(4) . ?
N7 C14 1.333(4) . ?
N8 C16 1.322(5) . ?
N8 C15 1.334(5) . ?
N9 C18 1.330(4) . ?
N9 N10 1.340(3) . ?
N10 N11 1.323(4) . ?
N11 N12 1.355(4) . ?
N12 C18 1.323(4) . ?
N13 C20 1.333(4) . ?
N13 C19 1.353(4) . ?
N14 C21 1.318(5) . ?
N14 C22 1.337(5) . ?
N15 C23 1.329(4) . ?
N15 C27 1.359(4) . ?
N16 C32 1.323(4) . ?
N16 C28 1.353(4) . ?
N17 C35 1.338(4) . ?
N17 N18 1.348(3) . ?
N18 N19 1.315(4) . ?
N19 N20 1.360(4) . ?
N20 C35 1.328(4) . ?
N21 C39 1.328(4) . ?
N21 C36 1.341(4) . ?
N22 C38 1.321(6) . ?
N22 C37 1.345(5) . ?
N23 C40 1.341(4) . ?
N23 N24 1.346(4) . ?
N24 N25 1.308(4) . ?
N25 N26 1.352(5) . ?
N26 C40 1.314(4) . ?
N27 C41 1.323(5) . ?
N27 C42 1.329(5) . ?
N28 C43 1.316(7) . ?
N28 C44 1.329(6) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C12 1.432(5) . ?
C5 C6 1.429(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.412(4) . ?
C7 C11 1.438(5) . ?
C8 C9 1.359(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.365(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.463(4) . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.466(4) . ?
C19 C22 1.379(5) . ?
C20 C21 1.370(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.345(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(5) . ?
C26 C34 1.436(6) . ?
C27 C28 1.431(5) . ?
C28 C29 1.411(5) . ?
C29 C30 1.412(5) . ?
C29 C33 1.426(6) . ?
C30 C31 1.363(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.341(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.464(4) . ?
C36 C37 1.376(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.464(5) . ?
C41 C44 1.392(5) . ?
C42 C43 1.360(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O222 H22A 0.8701 . ?
O222 H22B 0.9532 . ?
O111 H11A 0.8700 . ?
O111 H11B 1.0142 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Cu1 N3 92.92(10) . . ?
N9 Cu1 N2 167.25(11) . . ?
N3 Cu1 N2 95.06(9) . . ?
N9 Cu1 N1 93.47(9) . . ?
N3 Cu1 N1 163.00(10) . . ?
N2 Cu1 N1 81.67(9) . . ?
N9 Cu1 N13 74.78(9) . . ?
N3 Cu1 N13 100.44(9) . . ?
N2 Cu1 N13 93.97(9) . . ?
N1 Cu1 N13 96.44(9) . . ?
N23 Cu2 N17 93.23(11) . . ?
N23 Cu2 N16 162.06(11) . . ?
N17 Cu2 N16 94.87(11) . . ?
N23 Cu2 N15 95.82(11) . . ?
N17 Cu2 N15 159.77(10) . . ?
N16 Cu2 N15 81.82(11) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cu1 129.8(2) . . ?
C5 N1 Cu1 112.14(16) . . ?
C10 N2 C6 118.4(3) . . ?
C10 N2 Cu1 128.9(2) . . ?
C6 N2 Cu1 112.71(17) . . ?
C13 N3 N4 105.1(2) . . ?
C13 N3 Cu1 120.61(19) . . ?
N4 N3 Cu1 133.9(2) . . ?
N5 N4 N3 108.4(3) . . ?
N4 N5 N6 110.4(2) . . ?
C13 N6 N5 104.2(3) . . ?
C17 N7 C14 117.0(3) . . ?
C16 N8 C15 116.9(4) . . ?
C18 N9 N10 106.2(2) . . ?
C18 N9 Cu1 121.4(2) . . ?
N10 N9 Cu1 132.4(2) . . ?
N11 N10 N9 107.4(3) . . ?
N10 N11 N12 110.7(3) . . ?
C18 N12 N11 103.6(3) . . ?
C20 N13 C19 116.2(3) . . ?
C20 N13 Cu1 134.0(2) . . ?
C19 N13 Cu1 109.6(2) . . ?
C21 N14 C22 115.6(4) . . ?
C23 N15 C27 118.3(3) . . ?
C23 N15 Cu2 129.2(3) . . ?
C27 N15 Cu2 112.3(2) . . ?
C32 N16 C28 118.8(3) . . ?
C32 N16 Cu2 128.9(2) . . ?
C28 N16 Cu2 112.3(2) . . ?
C35 N17 N18 105.7(3) . . ?
C35 N17 Cu2 121.6(2) . . ?
N18 N17 Cu2 132.6(2) . . ?
N19 N18 N17 107.9(3) . . ?
N18 N19 N20 110.6(3) . . ?
C35 N20 N19 103.8(3) . . ?
C39 N21 C36 116.0(3) . . ?
C38 N22 C37 115.0(4) . . ?
C40 N23 N24 105.4(3) . . ?
C40 N23 Cu2 122.3(2) . . ?
N24 N23 Cu2 132.1(2) . . ?
N25 N24 N23 107.6(3) . . ?
N24 N25 N26 111.1(3) . . ?
C40 N26 N25 103.8(3) . . ?
C41 N27 C42 116.0(3) . . ?
C43 N28 C44 115.7(4) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C12 118.8(3) . . ?
C3 C4 C12 124.2(3) . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 C6 116.7(2) . . ?
C4 C5 C6 120.5(3) . . ?
N2 C6 C7 122.9(3) . . ?
N2 C6 C5 116.8(2) . . ?
C7 C6 C5 120.3(3) . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 C11 118.7(3) . . ?
C8 C7 C11 124.1(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C7 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C7 C11 H11 119.4 . . ?
C11 C12 C4 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C4 C12 H12 119.8 . . ?
N3 C13 N6 111.8(3) . . ?
N3 C13 C14 121.8(3) . . ?
N6 C13 C14 126.4(3) . . ?
N7 C14 C15 121.4(3) . . ?
N7 C14 C13 115.5(3) . . ?
C15 C14 C13 123.1(3) . . ?
N8 C15 C14 121.2(4) . . ?
N8 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N8 C16 C17 122.2(3) . . ?
N8 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
N7 C17 C16 121.3(3) . . ?
N7 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N12 C18 N9 112.1(3) . . ?
N12 C18 C19 127.7(3) . . ?
N9 C18 C19 120.1(3) . . ?
N13 C19 C22 121.0(3) . . ?
N13 C19 C18 114.0(3) . . ?
C22 C19 C18 124.9(3) . . ?
N13 C20 C21 121.3(3) . . ?
N13 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
N14 C21 C20 123.5(4) . . ?
N14 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
N14 C22 C19 122.3(3) . . ?
N14 C22 H22 118.9 . . ?
C19 C22 H22 118.9 . . ?
N15 C23 C24 122.1(4) . . ?
N15 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 116.0(4) . . ?
C27 C26 C34 118.0(4) . . ?
C25 C26 C34 126.0(4) . . ?
N15 C27 C26 123.1(3) . . ?
N15 C27 C28 116.2(3) . . ?
C26 C27 C28 120.7(3) . . ?
N16 C28 C29 123.1(3) . . ?
N16 C28 C27 117.3(3) . . ?
C29 C28 C27 119.6(3) . . ?
C28 C29 C30 116.3(4) . . ?
C28 C29 C33 118.4(4) . . ?
C30 C29 C33 125.3(4) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N16 C32 C31 122.1(4) . . ?
N16 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C29 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C29 C33 H33 119.0 . . ?
C33 C34 C26 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C26 C34 H34 119.3 . . ?
N20 C35 N17 111.9(3) . . ?
N20 C35 C36 126.5(3) . . ?
N17 C35 C36 121.6(3) . . ?
N21 C36 C37 121.8(3) . . ?
N21 C36 C35 115.6(3) . . ?
C37 C36 C35 122.6(3) . . ?
N22 C37 C36 122.2(4) . . ?
N22 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
N22 C38 C39 123.5(4) . . ?
N22 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
N21 C39 C38 121.5(4) . . ?
N21 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
N26 C40 N23 112.1(3) . . ?
N26 C40 C41 126.6(3) . . ?
N23 C40 C41 121.3(3) . . ?
N27 C41 C44 121.6(4) . . ?
N27 C41 C40 115.3(3) . . ?
C44 C41 C40 123.2(4) . . ?
N27 C42 C43 122.0(5) . . ?
N27 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
N28 C43 C42 123.0(5) . . ?
N28 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
N28 C44 C41 121.6(5) . . ?
N28 C44 H44 119.2 . . ?
C41 C44 H44 119.2 . . ?
H22A O222 H22B 105.4 . . ?
H11A O111 H11B 95.1 . . ?

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
C13 N3 N4 N5 -0.1(3) . . . . ?
Cu1 N3 N4 N5 173.2(2) . . . . ?
N3 N4 N5 N6 -0.2(4) . . . . ?
N4 N5 N6 C13 0.5(4) . . . . ?
C18 N9 N10 N11 0.1(3) . . . . ?
Cu1 N9 N10 N11 -179.5(2) . . . . ?
N9 N10 N11 N12 0.0(4) . . . . ?
N10 N11 N12 C18 -0.1(4) . . . . ?
C35 N17 N18 N19 -0.5(3) . . . . ?
Cu2 N17 N18 N19 -176.4(2) . . . . ?
N17 N18 N19 N20 0.6(4) . . . . ?
N18 N19 N20 C35 -0.5(4) . . . . ?
C40 N23 N24 N25 -0.1(4) . . . . ?
Cu2 N23 N24 N25 -175.1(3) . . . . ?
N23 N24 N25 N26 -0.1(4) . . . . ?
N24 N25 N26 C40 0.1(4) . . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
Cu1 N1 C1 C2 179.1(2) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C2 C3 C4 C12 -179.9(4) . . . . ?
C1 N1 C5 C4 1.6(5) . . . . ?
Cu1 N1 C5 C4 -178.6(3) . . . . ?
C1 N1 C5 C6 -178.2(3) . . . . ?
Cu1 N1 C5 C6 1.5(3) . . . . ?
C3 C4 C5 N1 -0.9(5) . . . . ?
C12 C4 C5 N1 178.7(4) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C12 C4 C5 C6 -1.4(5) . . . . ?
C10 N2 C6 C7 -0.9(5) . . . . ?
Cu1 N2 C6 C7 178.5(3) . . . . ?
C10 N2 C6 C5 -179.9(3) . . . . ?
Cu1 N2 C6 C5 -0.5(4) . . . . ?
N1 C5 C6 N2 -0.7(4) . . . . ?
C4 C5 C6 N2 179.4(3) . . . . ?
N1 C5 C6 C7 -179.8(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
N2 C6 C7 C8 2.5(6) . . . . ?
C5 C6 C7 C8 -178.5(3) . . . . ?
N2 C6 C7 C11 -177.9(4) . . . . ?
C5 C6 C7 C11 1.1(6) . . . . ?
C6 C7 C8 C9 -2.1(6) . . . . ?
C11 C7 C8 C9 178.4(4) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C6 N2 C10 C9 -1.3(5) . . . . ?
Cu1 N2 C10 C9 179.4(3) . . . . ?
C8 C9 C10 N2 1.7(6) . . . . ?
C6 C7 C11 C12 -1.5(7) . . . . ?
C8 C7 C11 C12 178.1(5) . . . . ?
C7 C11 C12 C4 0.4(8) . . . . ?
C5 C4 C12 C11 1.0(7) . . . . ?
C3 C4 C12 C11 -179.4(4) . . . . ?
N4 N3 C13 N6 0.5(3) . . . . ?
Cu1 N3 C13 N6 -173.9(2) . . . . ?
N4 N3 C13 C14 -179.4(3) . . . . ?
Cu1 N3 C13 C14 6.2(4) . . . . ?
N5 N6 C13 N3 -0.6(4) . . . . ?
N5 N6 C13 C14 179.2(3) . . . . ?
C17 N7 C14 C15 0.9(5) . . . . ?
C17 N7 C14 C13 179.8(3) . . . . ?
N3 C13 C14 N7 1.7(4) . . . . ?
N6 C13 C14 N7 -178.1(3) . . . . ?
N3 C13 C14 C15 -179.4(3) . . . . ?
N6 C13 C14 C15 0.7(5) . . . . ?
C16 N8 C15 C14 0.8(6) . . . . ?
N7 C14 C15 N8 -1.5(6) . . . . ?
C13 C14 C15 N8 179.7(3) . . . . ?
C15 N8 C16 C17 0.4(6) . . . . ?
C14 N7 C17 C16 0.3(5) . . . . ?
N8 C16 C17 N7 -1.0(6) . . . . ?
N11 N12 C18 N9 0.1(4) . . . . ?
N11 N12 C18 C19 -179.8(3) . . . . ?
N10 N9 C18 N12 -0.1(3) . . . . ?
Cu1 N9 C18 N12 179.5(2) . . . . ?
N10 N9 C18 C19 179.9(3) . . . . ?
Cu1 N9 C18 C19 -0.6(4) . . . . ?
C20 N13 C19 C22 2.2(5) . . . . ?
Cu1 N13 C19 C22 -174.3(3) . . . . ?
C20 N13 C19 C18 179.8(3) . . . . ?
Cu1 N13 C19 C18 3.4(3) . . . . ?
N12 C18 C19 N13 177.6(3) . . . . ?
N9 C18 C19 N13 -2.3(4) . . . . ?
N12 C18 C19 C22 -4.8(5) . . . . ?
N9 C18 C19 C22 175.2(3) . . . . ?
C19 N13 C20 C21 -0.6(5) . . . . ?
Cu1 N13 C20 C21 174.7(3) . . . . ?
C22 N14 C21 C20 1.4(7) . . . . ?
N13 C20 C21 N14 -1.2(7) . . . . ?
C21 N14 C22 C19 0.2(7) . . . . ?
N13 C19 C22 N14 -2.0(6) . . . . ?
C18 C19 C22 N14 -179.5(4) . . . . ?
C27 N15 C23 C24 0.5(6) . . . . ?
Cu2 N15 C23 C24 175.0(3) . . . . ?
N15 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C27 -0.9(6) . . . . ?
C24 C25 C26 C34 179.8(5) . . . . ?
C23 N15 C27 C26 -1.6(5) . . . . ?
Cu2 N15 C27 C26 -177.0(3) . . . . ?
C23 N15 C27 C28 176.6(3) . . . . ?
Cu2 N15 C27 C28 1.2(4) . . . . ?
C25 C26 C27 N15 1.8(6) . . . . ?
C34 C26 C27 N15 -178.9(4) . . . . ?
C25 C26 C27 C28 -176.4(3) . . . . ?
C34 C26 C27 C28 3.0(6) . . . . ?
C32 N16 C28 C29 -1.1(5) . . . . ?
Cu2 N16 C28 C29 -179.9(3) . . . . ?
C32 N16 C28 C27 179.4(3) . . . . ?
Cu2 N16 C28 C27 0.7(4) . . . . ?
N15 C27 C28 N16 -1.3(4) . . . . ?
C26 C27 C28 N16 177.0(3) . . . . ?
N15 C27 C28 C29 179.2(3) . . . . ?
C26 C27 C28 C29 -2.5(5) . . . . ?
N16 C28 C29 C30 -0.1(5) . . . . ?
C27 C28 C29 C30 179.4(3) . . . . ?
N16 C28 C29 C33 -179.0(4) . . . . ?
C27 C28 C29 C33 0.5(5) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C33 C29 C30 C31 179.2(4) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C28 N16 C32 C31 2.1(5) . . . . ?
Cu2 N16 C32 C31 -179.4(2) . . . . ?
C30 C31 C32 N16 -1.8(6) . . . . ?
C28 C29 C33 C34 1.0(7) . . . . ?
C30 C29 C33 C34 -177.8(5) . . . . ?
C29 C33 C34 C26 -0.5(8) . . . . ?
C27 C26 C34 C33 -1.5(7) . . . . ?
C25 C26 C34 C33 177.8(5) . . . . ?
N19 N20 C35 N17 0.1(3) . . . . ?
N19 N20 C35 C36 179.3(3) . . . . ?
N18 N17 C35 N20 0.2(3) . . . . ?
Cu2 N17 C35 N20 176.6(2) . . . . ?
N18 N17 C35 C36 -179.0(3) . . . . ?
Cu2 N17 C35 C36 -2.6(4) . . . . ?
C39 N21 C36 C37 0.5(5) . . . . ?
C39 N21 C36 C35 178.3(3) . . . . ?
N20 C35 C36 N21 173.4(3) . . . . ?
N17 C35 C36 N21 -7.5(4) . . . . ?
N20 C35 C36 C37 -8.8(5) . . . . ?
N17 C35 C36 C37 170.3(3) . . . . ?
C38 N22 C37 C36 -0.7(6) . . . . ?
N21 C36 C37 N22 -0.3(5) . . . . ?
C35 C36 C37 N22 -178.0(3) . . . . ?
C37 N22 C38 C39 1.5(7) . . . . ?
C36 N21 C39 C38 0.4(5) . . . . ?
N22 C38 C39 N21 -1.4(7) . . . . ?
N25 N26 C40 N23 -0.2(4) . . . . ?
N25 N26 C40 C41 179.5(4) . . . . ?
N24 N23 C40 N26 0.2(4) . . . . ?
Cu2 N23 C40 N26 175.8(3) . . . . ?
N24 N23 C40 C41 -179.5(4) . . . . ?
Cu2 N23 C40 C41 -3.9(5) . . . . ?
C42 N27 C41 C44 -1.4(7) . . . . ?
C42 N27 C41 C40 178.5(4) . . . . ?
N26 C40 C41 N27 179.0(4) . . . . ?
N23 C40 C41 N27 -1.3(6) . . . . ?
N26 C40 C41 C44 -1.1(7) . . . . ?
N23 C40 C41 C44 178.5(4) . . . . ?
C41 N27 C42 C43 0.6(8) . . . . ?
C44 N28 C43 C42 -2.7(11) . . . . ?
N27 C42 C43 N28 1.5(11) . . . . ?
C43 N28 C44 C41 1.9(10) . . . . ?
N27 C41 C44 N28 0.1(9) . . . . ?
C40 C41 C44 N28 -179.7(6) . . . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1430170'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C29 H19 Cu N10), 0.5(NO3),0.5(N3),2(H2O)'
_chemical_formula_sum            'C29 H23 Cu N12 O3.50'
_chemical_formula_weight         659.13

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      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                   11.9248(10)
_cell_length_b                   11.9276(12)
_cell_length_c                   13.4576(11)
_cell_angle_alpha                71.600(8)
_cell_angle_beta                 68.381(8)
_cell_angle_gamma                70.668(8)
_cell_volume                     1637.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.372
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10588
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.622
_diffrn_reflns_theta_max         71.321
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6179
_reflns_number_gt                5184
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0026(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6179
_refine_ls_number_parameters     404
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.2987
_refine_ls_wR_factor_gt          0.2831
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_restrained_S_all      1.280
_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 0.71144(4) 0.30052(5) 0.73334(4) 0.0754(3) Uani 1 1 d . . . . .
N1 N 0.8898(3) 0.3142(3) 0.6603(3) 0.0773(7) Uani 1 1 d . . . . .
N2 N 0.7305(3) 0.3244(3) 0.5571(3) 0.0802(8) Uani 1 1 d . . . . .
N3 N 0.5391(3) 0.2724(3) 0.7886(3) 0.0799(8) Uani 1 1 d . . . . .
N4 N 0.7567(4) 0.1123(3) 0.7791(3) 0.0925(10) Uani 1 1 d . . . . .
N5 N 0.6494(3) 0.4750(3) 0.7456(3) 0.0771(7) Uani 1 1 d . . . . .
N6 N 0.6094(3) 0.5726(3) 0.6766(3) 0.0914(9) Uani 1 1 d . . . . .
N7 N 0.5789(4) 0.6669(4) 0.7186(4) 0.1041(11) Uani 1 1 d . . . . .
N8 N 0.5987(3) 0.6335(3) 0.8164(4) 0.0959(10) Uani 1 1 d . . . . .
N9 N 0.7130(3) 0.3149(3) 0.9274(3) 0.0843(8) Uani 1 1 d . . . . .
N10 N 0.6972(5) 0.4040(5) 1.1019(4) 0.1114(12) Uani 1 1 d . . . . .
C1 C 0.9681(4) 0.3104(5) 0.7117(4) 0.0934(12) Uani 1 1 d . . . . .
H1 H 0.9407 0.2997 0.7875 0.112 Uiso 1 1 calc R U . . .
C2 C 1.0911(4) 0.3221(6) 0.6552(5) 0.1057(15) Uani 1 1 d . . . . .
H2 H 1.1436 0.3190 0.6933 0.127 Uiso 1 1 calc R U . . .
C3 C 1.1308(4) 0.3377(5) 0.5462(4) 0.0989(12) Uani 1 1 d . . . . .
H3 H 1.2119 0.3446 0.5084 0.119 Uiso 1 1 calc R U . . .
C4 C 1.0512(4) 0.3440(4) 0.4871(4) 0.0856(10) Uani 1 1 d . . . . .
C5 C 1.0851(4) 0.3633(5) 0.3724(4) 0.0976(12) Uani 1 1 d . . . . .
H5 H 1.1655 0.3707 0.3318 0.117 Uiso 1 1 calc R U . . .
C6 C 1.0076(5) 0.3715(5) 0.3200(4) 0.1022(13) Uani 1 1 d . . . . .
H6 H 1.0335 0.3866 0.2439 0.123 Uiso 1 1 calc R U . . .
C7 C 0.8846(4) 0.3574(4) 0.3787(3) 0.0883(10) Uani 1 1 d . . . . .
C8 C 0.7971(6) 0.3625(5) 0.3292(4) 0.1037(13) Uani 1 1 d . . . . .
H8 H 0.8186 0.3748 0.2534 0.124 Uiso 1 1 calc R U . . .
C9 C 0.6816(6) 0.3492(6) 0.3920(5) 0.1109(15) Uani 1 1 d . . . . .
H9 H 0.6234 0.3529 0.3595 0.133 Uiso 1 1 calc R U . . .
C10 C 0.6506(5) 0.3302(5) 0.5049(4) 0.0998(13) Uani 1 1 d . . . . .
H10 H 0.5710 0.3209 0.5467 0.120 Uiso 1 1 calc R U . . .
C11 C 0.8446(3) 0.3380(3) 0.4941(3) 0.0755(8) Uani 1 1 d . . . . .
C12 C 0.9297(3) 0.3319(3) 0.5498(3) 0.0745(8) Uani 1 1 d . . . . .
C13 C 0.4309(4) 0.3545(4) 0.7934(4) 0.0891(10) Uani 1 1 d . . . . .
H13 H 0.4311 0.4365 0.7728 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3186(5) 0.3246(6) 0.8272(5) 0.1055(14) Uani 1 1 d . . . . .
H14 H 0.2453 0.3851 0.8282 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3166(6) 0.2069(7) 0.8587(6) 0.130(2) Uani 1 1 d . . . . .
H15 H 0.2412 0.1854 0.8828 0.156 Uiso 1 1 calc R U . . .
C16 C 0.4280(7) 0.1155(6) 0.8558(6) 0.1246(19) Uani 1 1 d . . . . .
C17 C 0.4310(9) -0.0093(8) 0.8899(9) 0.170(4) Uani 1 1 d . . . . .
H17 H 0.3575 -0.0349 0.9176 0.204 Uiso 1 1 calc R U . . .
C18 C 0.5415(12) -0.0916(8) 0.8821(8) 0.182(4) Uani 1 1 d . . . . .
H18 H 0.5432 -0.1740 0.9007 0.219 Uiso 1 1 calc R U . . .
C19 C 0.6567(8) -0.0561(5) 0.8461(6) 0.133(2) Uani 1 1 d . . . . .
C20 C 0.7739(10) -0.1367(6) 0.8436(7) 0.157(3) Uani 1 1 d . . . . .
H20 H 0.7818 -0.2204 0.8641 0.188 Uiso 1 1 calc R U . . .
C21 C 0.8752(9) -0.0919(7) 0.8111(7) 0.157(3) Uani 1 1 d . . . . .
H21 H 0.9524 -0.1447 0.8125 0.189 Uiso 1 1 calc R U . . .
C22 C 0.8637(6) 0.0366(5) 0.7747(5) 0.1168(17) Uani 1 1 d . . . . .
H22 H 0.9348 0.0662 0.7473 0.140 Uiso 1 1 calc R U . . .
C23 C 0.6553(5) 0.0684(4) 0.8142(4) 0.0973(12) Uani 1 1 d . . . . .
C24 C 0.5379(4) 0.1542(4) 0.8187(4) 0.0915(11) Uani 1 1 d . . . . .
C25 C 0.6410(3) 0.5152(3) 0.8320(3) 0.0776(8) Uani 1 1 d . . . . .
C26 C 0.6749(3) 0.4325(4) 0.9269(3) 0.0779(9) Uani 1 1 d . . . . .
C27 C 0.6701(5) 0.4758(5) 1.0152(4) 0.0969(12) Uani 1 1 d . . . . .
H27 H 0.6464 0.5594 1.0106 0.116 Uiso 1 1 calc R U . . .
C28 C 0.7355(5) 0.2854(6) 1.1022(4) 0.1072(15) Uani 1 1 d . . . . .
H28 H 0.7568 0.2306 1.1629 0.129 Uiso 1 1 calc R U . . .
C29 C 0.7446(4) 0.2410(4) 1.0161(4) 0.0936(11) Uani 1 1 d . . . . .
H29 H 0.7734 0.1577 1.0195 0.112 Uiso 1 1 calc R U . . .
N11 N -0.0042(11) 0.4302(12) 0.9678(9) 0.129(3) Uani 0.5 1 d . U P A -1
O1 O 0.0046(7) 0.3577(7) 0.9120(6) 0.1121(19) Uani 0.5 1 d . U P A -1
O2 O 0.0291(9) 0.4212(10) 1.0542(6) 0.242(4) Uani 1 1 d . U . A -1
N12 N 0.0000 0.0000 0.5000 0.382(15) Uani 1 2 d S U P . .
N13 N 0.1469(16) 0.0095(14) 0.5010(14) 0.305(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.003(3) . ?
Cu1 N3 2.015(3) . ?
Cu1 N1 2.026(3) . ?
Cu1 N4 2.069(4) . ?
Cu1 N2 2.231(3) . ?
N1 C1 1.335(5) . ?
N1 C12 1.353(5) . ?
N2 C11 1.344(5) . ?
N2 C10 1.352(5) . ?
N3 C13 1.331(6) . ?
N3 C24 1.341(5) . ?
N4 C22 1.289(7) . ?
N4 C23 1.342(6) . ?
N5 N6 1.312(5) . ?
N5 C25 1.353(5) . ?
N6 N7 1.301(6) . ?
N7 N8 1.335(6) . ?
N8 C25 1.307(5) . ?
N9 C26 1.322(5) . ?
N9 C29 1.338(6) . ?
N10 C27 1.289(7) . ?
N10 C28 1.335(8) . ?
C1 C2 1.412(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(6) . ?
C4 C12 1.412(5) . ?
C5 C6 1.319(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(7) . ?
C7 C11 1.411(5) . ?
C8 C9 1.357(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.440(5) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.337(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(10) . ?
C15 H15 0.9300 . ?
C16 C24 1.398(7) . ?
C16 C17 1.404(10) . ?
C17 C18 1.348(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.437(13) . ?
C18 H18 0.9300 . ?
C19 C23 1.406(7) . ?
C19 C20 1.406(12) . ?
C20 C21 1.351(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.430(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.428(7) . ?
C25 C26 1.445(6) . ?
C26 C27 1.415(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
N11 O1 1.271(14) . ?
N11 O2 1.323(14) . ?
N12 N13 1.798(18) 2_556 ?
N12 N13 1.798(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N3 93.48(13) . . ?
N5 Cu1 N1 92.99(13) . . ?
N3 Cu1 N1 171.14(13) . . ?
N5 Cu1 N4 160.06(15) . . ?
N3 Cu1 N4 80.89(15) . . ?
N1 Cu1 N4 94.93(15) . . ?
N5 Cu1 N2 99.81(13) . . ?
N3 Cu1 N2 94.72(12) . . ?
N1 Cu1 N2 78.21(12) . . ?
N4 Cu1 N2 99.71(14) . . ?
C1 N1 C12 118.4(3) . . ?
C1 N1 Cu1 125.5(3) . . ?
C12 N1 Cu1 116.1(2) . . ?
C11 N2 C10 116.8(4) . . ?
C11 N2 Cu1 110.5(2) . . ?
C10 N2 Cu1 132.7(3) . . ?
C13 N3 C24 117.9(4) . . ?
C13 N3 Cu1 128.5(3) . . ?
C24 N3 Cu1 113.6(3) . . ?
C22 N4 C23 118.9(5) . . ?
C22 N4 Cu1 129.9(4) . . ?
C23 N4 Cu1 111.1(3) . . ?
N6 N5 C25 105.4(3) . . ?
N6 N5 Cu1 129.9(3) . . ?
C25 N5 Cu1 124.7(3) . . ?
N7 N6 N5 108.6(4) . . ?
N6 N7 N8 110.7(4) . . ?
C25 N8 N7 104.3(4) . . ?
C26 N9 C29 116.1(4) . . ?
C27 N10 C28 116.2(4) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C12 119.3(4) . . ?
C5 C4 C3 124.4(4) . . ?
C12 C4 C3 116.3(4) . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C11 116.4(4) . . ?
C8 C7 C6 124.3(4) . . ?
C11 C7 C6 119.4(4) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 123.0(5) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C7 124.1(4) . . ?
N2 C11 C12 116.8(3) . . ?
C7 C11 C12 119.1(3) . . ?
N1 C12 C4 122.8(3) . . ?
N1 C12 C11 118.5(3) . . ?
C4 C12 C11 118.8(3) . . ?
N3 C13 C14 123.5(5) . . ?
N3 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C24 C16 C17 120.4(7) . . ?
C24 C16 C15 116.8(5) . . ?
C17 C16 C15 122.7(6) . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 122.2(6) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C23 C19 C20 115.5(7) . . ?
C23 C19 C18 119.3(7) . . ?
C20 C19 C18 125.2(7) . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 121.3(7) . . ?
N4 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
N4 C23 C19 124.6(6) . . ?
N4 C23 C24 117.7(4) . . ?
C19 C23 C24 117.7(5) . . ?
N3 C24 C16 122.5(5) . . ?
N3 C24 C23 116.5(4) . . ?
C16 C24 C23 121.0(5) . . ?
N8 C25 N5 111.0(4) . . ?
N8 C25 C26 127.4(4) . . ?
N5 C25 C26 121.6(3) . . ?
N9 C26 C27 121.1(4) . . ?
N9 C26 C25 117.7(3) . . ?
C27 C26 C25 121.2(4) . . ?
N10 C27 C26 122.6(5) . . ?
N10 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N10 C28 C29 122.4(5) . . ?
N10 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
N9 C29 C28 121.6(5) . . ?
N9 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
O1 N11 O2 136.1(13) . . ?
N13 N12 N13 180.0 2_556 . ?

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
C25 N5 N6 N7 0.2(4) . . . . ?
Cu1 N5 N6 N7 -179.7(3) . . . . ?
N5 N6 N7 N8 0.3(5) . . . . ?
N6 N7 N8 C25 -0.6(5) . . . . ?
C12 N1 C1 C2 -1.1(7) . . . . ?
Cu1 N1 C1 C2 -179.2(4) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C3 C4 C5 178.3(5) . . . . ?
C2 C3 C4 C12 -0.4(7) . . . . ?
C12 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 C6 -178.3(5) . . . . ?
C4 C5 C6 C7 -1.8(8) . . . . ?
C5 C6 C7 C8 -178.7(5) . . . . ?
C5 C6 C7 C11 1.8(7) . . . . ?
C11 C7 C8 C9 0.2(7) . . . . ?
C6 C7 C8 C9 -179.3(5) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C11 N2 C10 C9 -0.1(8) . . . . ?
Cu1 N2 C10 C9 178.1(4) . . . . ?
C8 C9 C10 N2 0.3(9) . . . . ?
C10 N2 C11 C7 -0.1(6) . . . . ?
Cu1 N2 C11 C7 -178.6(3) . . . . ?
C10 N2 C11 C12 179.9(4) . . . . ?
Cu1 N2 C11 C12 1.4(4) . . . . ?
C8 C7 C11 N2 0.0(6) . . . . ?
C6 C7 C11 N2 179.6(4) . . . . ?
C8 C7 C11 C12 180.0(4) . . . . ?
C6 C7 C11 C12 -0.4(6) . . . . ?
C1 N1 C12 C4 1.4(6) . . . . ?
Cu1 N1 C12 C4 179.6(3) . . . . ?
C1 N1 C12 C11 -179.0(4) . . . . ?
Cu1 N1 C12 C11 -0.8(4) . . . . ?
C5 C4 C12 N1 -179.4(4) . . . . ?
C3 C4 C12 N1 -0.6(6) . . . . ?
C5 C4 C12 C11 1.0(6) . . . . ?
C3 C4 C12 C11 179.8(4) . . . . ?
N2 C11 C12 N1 -0.5(5) . . . . ?
C7 C11 C12 N1 179.5(3) . . . . ?
N2 C11 C12 C4 179.1(3) . . . . ?
C7 C11 C12 C4 -0.9(5) . . . . ?
C24 N3 C13 C14 -0.2(7) . . . . ?
Cu1 N3 C13 C14 176.2(4) . . . . ?
N3 C13 C14 C15 1.0(8) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C14 C15 C16 C24 0.0(11) . . . . ?
C14 C15 C16 C17 178.7(8) . . . . ?
C24 C16 C17 C18 -2.9(15) . . . . ?
C15 C16 C17 C18 178.4(9) . . . . ?
C16 C17 C18 C19 3.8(17) . . . . ?
C17 C18 C19 C23 -2.3(15) . . . . ?
C17 C18 C19 C20 175.2(10) . . . . ?
C23 C19 C20 C21 -0.4(12) . . . . ?
C18 C19 C20 C21 -177.9(9) . . . . ?
C19 C20 C21 C22 -2.9(13) . . . . ?
C23 N4 C22 C21 -3.0(9) . . . . ?
Cu1 N4 C22 C21 179.9(5) . . . . ?
C20 C21 C22 N4 4.9(12) . . . . ?
C22 N4 C23 C19 -0.7(8) . . . . ?
Cu1 N4 C23 C19 177.0(5) . . . . ?
C22 N4 C23 C24 179.7(5) . . . . ?
Cu1 N4 C23 C24 -2.6(5) . . . . ?
C20 C19 C23 N4 2.4(10) . . . . ?
C18 C19 C23 N4 -180.0(7) . . . . ?
C20 C19 C23 C24 -178.0(6) . . . . ?
C18 C19 C23 C24 -0.3(10) . . . . ?
C13 N3 C24 C16 -0.8(7) . . . . ?
Cu1 N3 C24 C16 -177.7(4) . . . . ?
C13 N3 C24 C23 -179.1(4) . . . . ?
Cu1 N3 C24 C23 4.0(5) . . . . ?
C17 C16 C24 N3 -177.9(7) . . . . ?
C15 C16 C24 N3 0.9(9) . . . . ?
C17 C16 C24 C23 0.4(10) . . . . ?
C15 C16 C24 C23 179.2(6) . . . . ?
N4 C23 C24 N3 -0.8(7) . . . . ?
C19 C23 C24 N3 179.5(5) . . . . ?
N4 C23 C24 C16 -179.1(5) . . . . ?
C19 C23 C24 C16 1.2(8) . . . . ?
N7 N8 C25 N5 0.8(4) . . . . ?
N7 N8 C25 C26 -178.5(4) . . . . ?
N6 N5 C25 N8 -0.6(4) . . . . ?
Cu1 N5 C25 N8 179.3(2) . . . . ?
N6 N5 C25 C26 178.7(3) . . . . ?
Cu1 N5 C25 C26 -1.4(4) . . . . ?
C29 N9 C26 C27 0.8(5) . . . . ?
C29 N9 C26 C25 179.4(3) . . . . ?
N8 C25 C26 N9 178.2(3) . . . . ?
N5 C25 C26 N9 -0.9(5) . . . . ?
N8 C25 C26 C27 -3.1(6) . . . . ?
N5 C25 C26 C27 177.7(4) . . . . ?
C28 N10 C27 C26 2.7(8) . . . . ?
N9 C26 C27 N10 -2.9(7) . . . . ?
C25 C26 C27 N10 178.5(4) . . . . ?
C27 N10 C28 C29 -0.7(8) . . . . ?
C26 N9 C29 C28 1.2(6) . . . . ?
N10 C28 C29 N9 -1.3(8) . . . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

