# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ww-1909
_database_code_depnum_ccdc_archive 'CCDC 1449406'
_audit_update_record             
;
2017-05-01 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_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         'C48 H24 N8 Zn'
_chemical_formula_sum            'C48 H24 N8 Zn'
_chemical_formula_weight         778.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn'
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'
Zn Zn 0.2839 1.4301 '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                   9.7858(3)
_cell_length_b                   9.3797(2)
_cell_length_c                   21.3172(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.777(3)
_cell_angle_gamma                90.00
_cell_volume                     1922.15(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2220
_cell_measurement_theta_min      3.2720
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9188
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    3.00   92.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -       18.9813   38.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   54.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -47.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  154.0000 -167.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  -57.00  -31.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -19.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   17.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -19.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00  -17.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -72.0000  -41.4820 31
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0077466000
_diffrn_orient_matrix_UB_12      0.0107172000
_diffrn_orient_matrix_UB_13      -0.0334268000
_diffrn_orient_matrix_UB_21      -0.0143206000
_diffrn_orient_matrix_UB_22      0.0731449000
_diffrn_orient_matrix_UB_23      0.0041138000
_diffrn_orient_matrix_UB_31      0.0719737000
_diffrn_orient_matrix_UB_32      0.0157599000
_diffrn_orient_matrix_UB_33      0.0037336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3263
_reflns_number_total             3927
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0698P)²+1.4528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1403
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C1B(H1B), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C18(H18), C21(H21)
;
_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
_atom_site_refinement_flags_adp
Zn1 Zn 0.0000 0.5000 0.5000 0.03774(17) Uani 1 2 d . . S T
N1 N 0.0940(2) 0.3219(2) 0.54280(10) 0.0356(5) Uani 1 1 d . . . .
N2 N -0.0483(2) 0.5643(2) 0.58528(10) 0.0359(5) Uani 1 1 d . . . .
C2 C 0.1151(3) 0.3125(3) 0.40353(12) 0.0376(6) Uani 1 1 d . . . .
C3 C -0.2338(3) 0.6427(4) 0.24211(14) 0.0509(7) Uani 1 1 d . . . .
H3 H -0.2946 0.5849 0.2593 0.061 Uiso 1 1 calc . . R .
C4 C -0.1160(3) 0.7084(3) 0.39331(12) 0.0362(6) Uani 1 1 d . . . .
C5 C -0.1072(3) 0.6797(3) 0.27902(12) 0.0380(6) Uani 1 1 d . . . .
C6 C 0.1662(3) 0.2097(3) 0.44938(12) 0.0368(6) Uani 1 1 d . . . .
C1 C -0.0541(4) 0.8149(3) 0.19088(14) 0.0541(8) Uani 1 1 d . . . .
H1 H 0.0067 0.8730 0.1737 0.065 Uiso 1 1 calc . . R .
C8 C 0.1569(3) 0.2166(3) 0.51446(12) 0.0367(6) Uani 1 1 d . . . .
C17 C -0.1811(3) 0.7768(3) 0.15445(13) 0.0469(7) Uani 1 1 d . . . .
C1A C 0.2372(3) 0.0831(3) 0.42760(12) 0.0379(6) Uani 1 1 d . . . .
C1B C 0.2184(3) 0.1152(3) 0.56225(13) 0.0477(7) Uani 1 1 d . . . .
H1B H 0.2656 0.0324 0.5553 0.057 Uiso 1 1 calc . . R .
C1C C 0.0088(3) 0.5022(3) 0.35697(12) 0.0370(6) Uani 1 1 d . . . .
C7 C -0.0686(3) 0.6271(3) 0.34663(12) 0.0368(6) Uani 1 1 d . . . .
N8 N 0.4720(6) -0.3526(4) 0.3265(3) 0.142(2) Uani 1 1 d . . . .
C9 C -0.1947(3) 0.8375(3) 0.38132(13) 0.0477(7) Uani 1 1 d . . . .
H9 H -0.2240 0.8805 0.3418 0.057 Uiso 1 1 calc . . R .
C10 C 0.1837(3) -0.0526(3) 0.42977(14) 0.0454(6) Uani 1 1 d . . . .
H10 H 0.1038 -0.0665 0.4467 0.055 Uiso 1 1 calc . . R .
C11 C 0.1203(3) 0.3038(3) 0.33642(13) 0.0504(7) Uani 1 1 d . . . .
H11 H 0.1615 0.2317 0.3165 0.061 Uiso 1 1 calc . . R .
C12 C 0.2474(3) -0.1678(3) 0.40708(15) 0.0533(8) Uani 1 1 d . . . .
H12 H 0.2120 -0.2592 0.4096 0.064 Uiso 1 1 calc . . R .
C13 C 0.0545(3) 0.4194(3) 0.30806(13) 0.0487(7) Uani 1 1 d . . . .
H13 H 0.0411 0.4416 0.2648 0.058 Uiso 1 1 calc . . R .
C14 C -0.0183(3) 0.7659(3) 0.25294(14) 0.0521(7) Uani 1 1 d . . . .
H14 H 0.0670 0.7915 0.2775 0.063 Uiso 1 1 calc . . R .
C15 C -0.2229(4) 0.8266(4) 0.08983(15) 0.0593(9) Uani 1 1 d . . . .
C16 C -0.2709(3) 0.6905(4) 0.18004(15) 0.0556(8) Uani 1 1 d . . . .
H16 H -0.3562 0.6646 0.1555 0.067 Uiso 1 1 calc . . R .
N17 N -0.2621(4) 0.8647(4) 0.03879(14) 0.0795(10) Uani 1 1 d . . . .
C18 C 0.3579(3) 0.1006(3) 0.40302(15) 0.0493(7) Uani 1 1 d . . . .
H18 H 0.3972 0.1909 0.4029 0.059 Uiso 1 1 calc . . R .
C19 C 0.3646(3) -0.1462(3) 0.38047(16) 0.0543(8) Uani 1 1 d . . . .
C21 C 0.4202(4) -0.0124(3) 0.37894(18) 0.0558(8) Uani 1 1 d . . . .
H21 H 0.4997 0.0015 0.3617 0.067 Uiso 1 1 calc . . R .
C22 C 0.4247(5) -0.2628(4) 0.3515(2) 0.0848(13) Uani 1 1 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.038(2) 3_566 ?
Zn1 N1 2.038(2) . ?
Zn1 N2 2.053(2) 3_566 ?
Zn1 N2 2.053(2) . ?
N1 C4 1.368(3) 3_566 ?
N1 C8 1.363(3) . ?
N2 C2 1.370(3) 3_566 ?
N2 C1C 1.370(3) 3_566 ?
C2 N2 1.370(3) 3_566 ?
C2 C6 1.398(4) . ?
C2 C11 1.443(4) . ?
C3 C5 1.382(4) . ?
C3 C16 1.380(4) . ?
C4 N1 1.368(3) 3_566 ?
C4 C7 1.400(4) . ?
C4 C9 1.432(4) . ?
C5 C7 1.503(3) . ?
C5 C14 1.378(4) . ?
C6 C8 1.409(4) . ?
C6 C1A 1.493(3) . ?
C1 C17 1.384(5) . ?
C1 C14 1.382(4) . ?
C8 C1B 1.440(4) . ?
C17 C15 1.440(4) . ?
C17 C16 1.381(5) . ?
C1A C10 1.380(4) . ?
C1A C18 1.389(4) . ?
C1B C9 1.342(4) 3_566 ?
C1C N2 1.370(3) 3_566 ?
C1C C7 1.390(4) . ?
C1C C13 1.437(4) . ?
N8 C22 1.139(5) . ?
C9 C1B 1.342(4) 3_566 ?
C10 C12 1.380(4) . ?
C11 C13 1.345(4) . ?
C12 C19 1.387(5) . ?
C15 N17 1.141(4) . ?
C18 C21 1.370(4) . ?
C19 C21 1.370(5) . ?
C19 C22 1.436(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
N1 Zn1 N1 180.00(11) 3_566 . ?
N1 Zn1 N2 89.79(8) . 3_566 ?
N1 Zn1 N2 90.21(8) 3_566 3_566 ?
N1 Zn1 N2 89.79(8) 3_566 . ?
N1 Zn1 N2 90.21(8) . . ?
N2 Zn1 N2 180.00(4) 3_566 . ?
C4 N1 Zn1 126.12(17) 3_566 . ?
C8 N1 Zn1 126.79(17) . . ?
C8 N1 C4 106.9(2) . 3_566 ?
C2 N2 Zn1 126.73(17) 3_566 . ?
C1C N2 Zn1 126.12(17) 3_566 . ?
C1C N2 C2 106.9(2) 3_566 3_566 ?
N2 C2 C6 125.5(2) 3_566 . ?
N2 C2 C11 109.1(2) 3_566 . ?
C6 C2 C11 125.4(2) . . ?
C16 C3 C5 120.8(3) . . ?
N1 C4 C7 125.7(2) 3_566 . ?
N1 C4 C9 109.4(2) 3_566 . ?
C7 C4 C9 124.9(2) . . ?
C3 C5 C7 120.0(2) . . ?
C14 C5 C3 118.9(3) . . ?
C14 C5 C7 121.0(3) . . ?
C2 C6 C8 125.2(2) . . ?
C2 C6 C1A 117.3(2) . . ?
C8 C6 C1A 117.5(2) . . ?
C14 C1 C17 119.4(3) . . ?
N1 C8 C6 126.0(2) . . ?
N1 C8 C1B 109.2(2) . . ?
C6 C8 C1B 124.8(2) . . ?
C1 C17 C15 121.2(3) . . ?
C16 C17 C1 120.1(3) . . ?
C16 C17 C15 118.7(3) . . ?
C10 C1A C6 121.5(2) . . ?
C10 C1A C18 118.5(3) . . ?
C18 C1A C6 120.1(3) . . ?
C9 C1B C8 107.2(2) 3_566 . ?
N2 C1C C7 125.5(2) 3_566 . ?
N2 C1C C13 109.4(2) 3_566 . ?
C7 C1C C13 125.1(2) . . ?
C4 C7 C5 116.4(2) . . ?
C1C C7 C4 126.1(2) . . ?
C1C C7 C5 117.4(2) . . ?
C1B C9 C4 107.3(2) 3_566 . ?
C12 C10 C1A 120.8(3) . . ?
C13 C11 C2 107.3(2) . . ?
C10 C12 C19 119.4(3) . . ?
C11 C13 C1C 107.3(2) . . ?
C5 C14 C1 121.0(3) . . ?
N17 C15 C17 176.9(4) . . ?
C3 C16 C17 119.7(3) . . ?
C21 C18 C1A 121.3(3) . . ?
C12 C19 C22 120.1(3) . . ?
C21 C19 C12 120.4(3) . . ?
C21 C19 C22 119.4(3) . . ?
C18 C21 C19 119.6(3) . . ?
N8 C22 C19 177.5(6) . . ?

_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_p
_database_code_depnum_ccdc_archive 'CCDC 1450485'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Cu N10 O2'
_chemical_formula_weight         922.49

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   33.5945(6)
_cell_length_b                   17.1635(2)
_cell_length_c                   15.3680(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8490(10)
_cell_angle_gamma                90.00
_cell_volume                     8841.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16609
_cell_measurement_theta_min      5.78
_cell_measurement_theta_max      140.88

_exptl_crystal_description       block
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3815
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37970
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         70.44
_reflns_number_total             16609
_reflns_number_gt                9045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1878P)²+7.5149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16609
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1025
_refine_ls_wR_factor_ref         0.3772
_refine_ls_wR_factor_gt          0.3421
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.250806(12) 0.12456(3) 0.50261(3) 0.0213(2) Uani 1 1 d . . .
N1 N 0.22402(8) 0.09578(16) 0.61105(17) 0.0167(6) Uani 1 1 d . . .
N5 N 0.27739(8) 0.15347(16) 0.39493(17) 0.0161(6) Uani 1 1 d . . .
N30 N 0.15475(11) 0.1944(2) -0.1437(2) 0.0373(8) Uani 1 1 d . . .
N35 N 0.19897(8) 0.11036(17) 0.43222(17) 0.0152(6) Uani 1 1 d . . .
N36 N 0.30271(8) 0.13825(17) 0.57348(17) 0.0160(6) Uani 1 1 d . . .
N37 N 0.34639(10) 0.0538(2) 1.14869(19) 0.0328(8) Uani 1 1 d . . .
N39 N 0.53274(10) 0.2953(3) 0.3552(3) 0.0474(10) Uani 1 1 d . . .
N40 N -0.03069(11) -0.0505(3) 0.6489(3) 0.0506(10) Uani 1 1 d . . .
C2 C 0.06754(17) -0.0565(3) 0.5925(6) 0.111(2) Uani 1 1 d . . .
H2A H 0.0617 -0.1095 0.5934 0.134 Uiso 1 1 calc R . .
C11 C 0.43078(9) 0.3042(2) 0.3874(2) 0.0219(7) Uani 1 1 d . . .
H11D H 0.4348 0.3547 0.3677 0.026 Uiso 1 1 calc R . .
C12 C 0.32433(10) 0.1880(2) 0.2980(2) 0.0197(7) Uani 1 1 d . . .
H12A H 0.3487 0.2010 0.2766 0.024 Uiso 1 1 calc R . .
C15 C 0.04756(17) 0.0715(3) 0.5993(6) 0.111(2) Uani 1 1 d . . .
H15A H 0.0274 0.1083 0.6036 0.134 Uiso 1 1 calc R . .
C16 C 0.21988(10) 0.1443(2) 0.2855(2) 0.0179(7) Uani 1 1 d . . .
C18 C 0.08548(16) 0.0952(3) 0.5829(6) 0.109(2) Uani 1 1 d . . .
H18A H 0.0911 0.1482 0.5818 0.131 Uiso 1 1 calc R . .
C20 C 0.34611(9) 0.17867(18) 0.4574(2) 0.0154(6) Uani 1 1 d . . .
C25 C 0.28175(9) 0.1047(2) 0.7197(2) 0.0178(7) Uani 1 1 d . . .
C29 C 0.16283(9) 0.0860(2) 0.4621(2) 0.0216(7) Uani 1 1 d . . .
C39 C 0.31701(9) 0.1722(2) 0.3884(2) 0.0187(7) Uani 1 1 d . . .
C41 C 0.28966(10) 0.1804(2) 0.2517(2) 0.0199(7) Uani 1 1 d . . .
H41A H 0.2853 0.1877 0.1918 0.024 Uiso 1 1 calc R . .
C42 C 0.19137(10) 0.1212(2) 0.3443(2) 0.0268(9) Uani 1 1 d . . .
C43 C 0.15094(10) 0.1039(2) 0.3176(2) 0.0210(7) Uani 1 1 d . . .
H43A H 0.1390 0.1077 0.2613 0.025 Uiso 1 1 calc R . .
C44 C 0.13312(10) 0.0808(2) 0.3902(2) 0.0199(7) Uani 1 1 d . . .
H44A H 0.1068 0.0648 0.3929 0.024 Uiso 1 1 calc R . .
C45 C 0.21937(10) 0.1048(2) 0.1280(2) 0.0201(7) Uani 1 1 d . . .
H45A H 0.2370 0.0648 0.1441 0.024 Uiso 1 1 calc R . .
C46 C 0.20611(10) 0.1565(2) 0.1922(2) 0.0203(7) Uani 1 1 d . . .
C47 C 0.18042(10) 0.2155(2) 0.1674(2) 0.0238(7) Uani 1 1 d . . .
H47A H 0.1715 0.2488 0.2096 0.029 Uiso 1 1 calc R . .
C48 C 0.16744(10) 0.2268(2) 0.0810(2) 0.0229(7) Uani 1 1 d . . .
H48A H 0.1505 0.2680 0.0650 0.027 Uiso 1 1 calc R . .
C49 C 0.20605(11) 0.1142(2) 0.0422(2) 0.0225(7) Uani 1 1 d . . .
H49A H 0.2143 0.0797 0.0003 0.027 Uiso 1 1 calc R . .
C50 C 0.18031(11) 0.1749(2) 0.0177(2) 0.0240(7) Uani 1 1 d . . .
C51 C 0.16602(11) 0.1847(2) -0.0726(2) 0.0271(8) Uani 1 1 d . . .
C52 C 0.17727(10) 0.0598(2) 0.7066(2) 0.0223(7) Uani 1 1 d . . .
H52A H 0.1530 0.0457 0.7279 0.027 Uiso 1 1 calc R . .
C53 C 0.21250(10) 0.0691(2) 0.7538(2) 0.0210(7) Uani 1 1 d . . .
H53A H 0.2171 0.0622 0.8136 0.025 Uiso 1 1 calc R . .
C54 C 0.24129(10) 0.09137(19) 0.6941(2) 0.0184(7) Uani 1 1 d . . .
C55 C 0.18458(9) 0.07590(19) 0.6178(2) 0.0172(7) Uani 1 1 d . . .
C56 C 0.35055(10) 0.1468(2) 0.6887(2) 0.0201(7) Uani 1 1 d . . .
H56A H 0.3624 0.1439 0.7450 0.024 Uiso 1 1 calc R . .
C57 C 0.30966(10) 0.12796(16) 0.6621(2) 0.0125(6) Uani 1 1 d . . .
C58 C 0.36866(10) 0.1697(2) 0.6158(2) 0.0216(7) Uani 1 1 d . . .
H58A H 0.3948 0.1868 0.6131 0.026 Uiso 1 1 calc R . .
C59 C 0.33891(9) 0.16208(18) 0.5438(2) 0.0154(6) Uani 1 1 d . . .
C60 C 0.26018(9) 0.15865(18) 0.3110(2) 0.0166(6) Uani 1 1 d . . .
C61 C 0.29499(10) 0.09500(19) 0.8130(2) 0.0176(7) Uani 1 1 d . . .
C62 C 0.28193(9) 0.1438(2) 0.8771(2) 0.0185(7) Uani 1 1 d . . .
H62A H 0.2642 0.1840 0.8618 0.022 Uiso 1 1 calc R . .
C63 C 0.33455(11) 0.0227(2) 0.9239(2) 0.0261(8) Uani 1 1 d . . .
H63A H 0.3521 -0.0175 0.9397 0.031 Uiso 1 1 calc R . .
C64 C 0.32143(10) 0.0336(2) 0.8374(2) 0.0208(7) Uani 1 1 d . . .
H64A H 0.3301 0.0001 0.7950 0.025 Uiso 1 1 calc R . .
C65 C 0.29504(11) 0.1333(2) 0.9641(2) 0.0211(7) Uani 1 1 d . . .
H65A H 0.2864 0.1667 1.0065 0.025 Uiso 1 1 calc R . .
C66 C 0.32105(10) 0.0729(2) 0.9876(2) 0.0199(7) Uani 1 1 d . . .
C67 C 0.33541(11) 0.0621(2) 1.0767(2) 0.0233(7) Uani 1 1 d . . .
C68 C 0.10528(16) -0.0322(3) 0.5740(6) 0.109(2) Uani 1 1 d . . .
H68A H 0.1248 -0.0693 0.5651 0.131 Uiso 1 1 calc R . .
C69 C 0.11451(9) 0.0441(2) 0.5684(2) 0.0186(7) Uani 1 1 d . . .
C70 C 0.15570(9) 0.0703(2) 0.5481(2) 0.0192(7) Uani 1 1 d . . .
C71 C 0.03953(11) -0.0047(2) 0.6092(2) 0.0284(8) Uani 1 1 d . . .
C72 C 0.00044(11) -0.0308(3) 0.6307(3) 0.0343(9) Uani 1 1 d . . .
C73 C 0.38673(9) 0.2033(2) 0.4368(2) 0.0195(7) Uani 1 1 d . . .
C74 C 0.45645(8) 0.17688(19) 0.4227(2) 0.0188(6) Uani 1 1 d . . .
H74A H 0.4776 0.1419 0.4263 0.023 Uiso 1 1 calc R . .
C75 C 0.41864(8) 0.15259(19) 0.44319(19) 0.0164(6) Uani 1 1 d . . .
H75A H 0.4149 0.1016 0.4614 0.020 Uiso 1 1 calc R . .
C76 C 0.39272(9) 0.27939(18) 0.40770(19) 0.0167(6) Uani 1 1 d . . .
H76A H 0.3713 0.3137 0.4018 0.020 Uiso 1 1 calc R . .
C77 C 0.46253(10) 0.2518(2) 0.3972(2) 0.0243(7) Uani 1 1 d . . .
C78 C 0.50190(11) 0.2763(3) 0.3739(3) 0.0346(9) Uani 1 1 d . . .
Cu1 Cu 0.249163(13) 0.62553(3) 0.49981(3) 0.0228(2) Uani 1 1 d . . .
N26 N -0.03109(11) 0.4489(3) 0.6500(3) 0.0503(11) Uani 1 1 d . . .
N38 N 0.34456(12) 0.5564(2) 1.1456(2) 0.0408(9) Uani 1 1 d . . .
N41 N 0.15344(11) 0.6937(2) -0.1466(2) 0.0394(9) Uani 1 1 d . . .
N42 N 0.52958(10) 0.8017(2) 0.3461(2) 0.0367(8) Uani 1 1 d . . .
N43 N 0.30136(8) 0.64162(17) 0.57067(18) 0.0175(6) Uani 1 1 d . . .
N44 N 0.22293(8) 0.59592(17) 0.60853(18) 0.0194(6) Uani 1 1 d . . .
N45 N 0.19735(8) 0.60989(17) 0.43031(18) 0.0177(6) Uani 1 1 d . . .
N46 N 0.27564(8) 0.65240(17) 0.39115(18) 0.0191(6) Uani 1 1 d . . .
C1 C 0.04674(17) 0.5718(3) 0.6029(6) 0.118(3) Uani 1 1 d . . .
H1A H 0.0274 0.6089 0.6132 0.141 Uiso 1 1 calc R . .
C3 C 0.34970(10) 0.6457(2) 0.6833(2) 0.0234(7) Uani 1 1 d . . .
H3A H 0.3621 0.6412 0.7390 0.028 Uiso 1 1 calc R . .
C4 C 0.44692(10) 0.6822(2) 0.3688(3) 0.0293(8) Uani 1 1 d . . .
H4A H 0.4637 0.6479 0.3421 0.035 Uiso 1 1 calc R . .
C5 C 0.29436(10) 0.59600(19) 0.8101(2) 0.0184(7) Uani 1 1 d . . .
C6 C 0.31515(10) 0.6738(2) 0.3847(2) 0.0209(7) Uani 1 1 d . . .
C7 C 0.43588(9) 0.80682(18) 0.4331(2) 0.0198(7) Uani 1 1 d . . .
H7A H 0.4446 0.8566 0.4489 0.024 Uiso 1 1 calc R . .
C8 C 0.40967(9) 0.6577(2) 0.3885(2) 0.0263(8) Uani 1 1 d . . .
H8A H 0.4011 0.6078 0.3728 0.032 Uiso 1 1 calc R . .
C14 C 0.25802(10) 0.65851(19) 0.3070(2) 0.0190(7) Uani 1 1 d . . .
C17 C -0.00040(12) 0.4692(3) 0.6320(3) 0.0393(10) Uani 1 1 d . . .
C19 C 0.16444(11) 0.6852(2) -0.0754(2) 0.0279(8) Uani 1 1 d . . .
C79 C 0.32204(10) 0.6915(2) 0.2953(2) 0.0220(7) Uani 1 1 d . . .
H79A H 0.3462 0.7058 0.2739 0.026 Uiso 1 1 calc R . .
C80 C 0.28691(10) 0.6834(2) 0.2485(2) 0.0227(7) Uani 1 1 d . . .
H80A H 0.2823 0.6923 0.1890 0.027 Uiso 1 1 calc R . .
C81 C 0.33254(11) 0.5250(2) 0.9225(2) 0.0244(8) Uani 1 1 d . . .
H81A H 0.3500 0.4847 0.9389 0.029 Uiso 1 1 calc R . .
C82 C 0.33366(12) 0.5637(2) 1.0754(2) 0.0313(9) Uani 1 1 d . . .
C83 C 0.31988(11) 0.5343(2) 0.8343(2) 0.0254(8) Uani 1 1 d . . .
H83A H 0.3283 0.4999 0.7925 0.030 Uiso 1 1 calc R . .
C84 C 0.36691(10) 0.6693(2) 0.6109(2) 0.0235(7) Uani 1 1 d . . .
H84A H 0.3932 0.6853 0.6074 0.028 Uiso 1 1 calc R . .
C85 C 0.30881(10) 0.62912(17) 0.6583(2) 0.0159(7) Uani 1 1 d . . .
C86 C 0.33686(9) 0.66464(18) 0.5407(2) 0.0173(7) Uani 1 1 d . . .
C87 C 0.28034(10) 0.6057(2) 0.7162(2) 0.0203(7) Uani 1 1 d . . .
C88 C 0.24062(10) 0.5921(2) 0.6922(2) 0.0201(7) Uani 1 1 d . . .
C89 C 0.21139(10) 0.5696(2) 0.7512(2) 0.0237(7) Uani 1 1 d . . .
H89A H 0.2159 0.5628 0.8111 0.028 Uiso 1 1 calc R . .
C90 C 0.17632(10) 0.5599(2) 0.7047(2) 0.0242(7) Uani 1 1 d . . .
H90A H 0.1522 0.5458 0.7264 0.029 Uiso 1 1 calc R . .
C91 C 0.18335(10) 0.57553(19) 0.6146(2) 0.0190(7) Uani 1 1 d . . .
C92 C 0.15472(10) 0.5704(2) 0.5465(2) 0.0232(7) Uani 1 1 d . . .
C93 C 0.16142(10) 0.5853(2) 0.4588(2) 0.0232(7) Uani 1 1 d . . .
C94 C 0.13127(10) 0.5802(2) 0.3883(2) 0.0243(7) Uani 1 1 d . . .
H94A H 0.1049 0.5646 0.3918 0.029 Uiso 1 1 calc R . .
C95 C 0.14881(10) 0.6023(2) 0.3162(2) 0.0236(7) Uani 1 1 d . . .
H95A H 0.1367 0.6054 0.2600 0.028 Uiso 1 1 calc R . .
C96 C 0.18960(11) 0.6204(2) 0.3420(2) 0.0273(9) Uani 1 1 d . . .
C97 C 0.21791(10) 0.6445(2) 0.2841(2) 0.0193(7) Uani 1 1 d . . .
C98 C 0.21761(10) 0.6043(2) 0.1268(2) 0.0213(7) Uani 1 1 d . . .
H98A H 0.2351 0.5642 0.1432 0.026 Uiso 1 1 calc R . .
C99 C 0.17794(11) 0.7157(2) 0.1649(2) 0.0261(8) Uani 1 1 d . . .
H99A H 0.1691 0.7495 0.2067 0.031 Uiso 1 1 calc R . .
C100 C 0.20450(11) 0.6144(2) 0.0394(2) 0.0240(8) Uani 1 1 d . . .
H10C H 0.2132 0.5809 -0.0029 0.029 Uiso 1 1 calc R . .
C101 C 0.34389(9) 0.68188(19) 0.4531(2) 0.0178(7) Uani 1 1 d . . .
C102 C 0.38451(9) 0.7072(2) 0.4321(2) 0.0200(7) Uani 1 1 d . . .
C103 C 0.39870(9) 0.78105(18) 0.4543(2) 0.0183(6) Uani 1 1 d . . .
H10B H 0.3827 0.8143 0.4844 0.022 Uiso 1 1 calc R . .
C104 C 0.45992(10) 0.7579(2) 0.3881(2) 0.0247(8) Uani 1 1 d . . .
C105 C 0.49799(11) 0.7831(2) 0.3651(2) 0.0285(8) Uani 1 1 d . . .
C106 C 0.31978(10) 0.5737(2) 0.9845(2) 0.0216(7) Uani 1 1 d . . .
C107 C 0.29406(10) 0.6368(2) 0.9609(2) 0.0196(7) Uani 1 1 d . . .
H10E H 0.2859 0.6712 1.0029 0.023 Uiso 1 1 calc R . .
C108 C 0.28128(10) 0.6461(2) 0.8734(2) 0.0200(7) Uani 1 1 d . . .
H10D H 0.2638 0.6863 0.8570 0.024 Uiso 1 1 calc R . .
C109 C 0.16501(11) 0.7255(2) 0.0789(2) 0.0260(8) Uani 1 1 d . . .
H10A H 0.1475 0.7656 0.0626 0.031 Uiso 1 1 calc R . .
C110 C 0.17840(11) 0.6746(2) 0.0156(2) 0.0279(8) Uani 1 1 d . . .
C111 C 0.20403(10) 0.6557(2) 0.1901(2) 0.0216(7) Uani 1 1 d . . .
C112 C 0.10336(17) 0.4689(3) 0.5669(6) 0.108(2) Uani 1 1 d U . .
H11A H 0.1215 0.4323 0.5488 0.130 Uiso 1 1 calc R . .
C113 C 0.11340(9) 0.5435(2) 0.5675(2) 0.0204(7) Uani 1 1 d . . .
C114 C 0.08456(16) 0.5953(3) 0.5809(6) 0.108(2) Uani 1 1 d U . .
H11C H 0.0899 0.6482 0.5754 0.130 Uiso 1 1 calc R . .
C115 C 0.06624(17) 0.4432(4) 0.5927(6) 0.118(3) Uani 1 1 d . . .
H11B H 0.0612 0.3902 0.5982 0.141 Uiso 1 1 calc R . .
C116 C 0.03814(11) 0.4954(2) 0.6094(3) 0.0302(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N5 1.995(3) . ?
Cu2 N35 2.002(3) . ?
Cu2 N36 2.007(3) . ?
Cu2 N1 2.008(3) . ?
N1 C54 1.369(4) . ?
N1 C55 1.379(4) . ?
N5 C60 1.380(4) . ?
N5 C39 1.379(4) . ?
N30 C51 1.143(5) . ?
N35 C42 1.371(4) . ?
N35 C29 1.391(4) . ?
N36 C57 1.378(4) . ?
N36 C59 1.388(4) . ?
N37 C67 1.151(5) . ?
N39 C78 1.141(5) . ?
N40 C72 1.151(5) . ?
C2 C71 1.332(7) . ?
C2 C68 1.383(7) . ?
C2 H2A 0.9300 . ?
C11 C77 1.396(5) . ?
C11 C76 1.403(4) . ?
C11 H11D 0.9300 . ?
C12 C41 1.330(5) . ?
C12 C39 1.452(4) . ?
C12 H12A 0.9300 . ?
C15 C71 1.347(7) . ?
C15 C18 1.377(7) . ?
C15 H15A 0.9300 . ?
C16 C60 1.406(4) . ?
C16 C42 1.416(5) . ?
C16 C46 1.492(4) . ?
C18 C69 1.341(6) . ?
C18 H18A 0.9300 . ?
C20 C59 1.396(4) . ?
C20 C39 1.398(4) . ?
C20 C73 1.483(4) . ?
C25 C57 1.391(5) . ?
C25 C54 1.408(4) . ?
C25 C61 1.481(4) . ?
C29 C70 1.385(5) . ?
C29 C44 1.441(4) . ?
C41 C60 1.440(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.423(5) . ?
C43 C44 1.361(5) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C49 1.374(5) . ?
C45 C46 1.420(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.368(5) . ?
C47 C48 1.383(4) . ?
C47 H47A 0.9300 . ?
C48 C50 1.407(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.391(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.448(5) . ?
C52 C53 1.355(5) . ?
C52 C55 1.429(4) . ?
C52 H52A 0.9300 . ?
C53 C54 1.428(5) . ?
C53 H53A 0.9300 . ?
C55 C70 1.400(5) . ?
C56 C58 1.368(5) . ?
C56 C57 1.443(4) . ?
C56 H56A 0.9300 . ?
C58 C59 1.446(4) . ?
C58 H58A 0.9300 . ?
C61 C62 1.387(5) . ?
C61 C64 1.413(5) . ?
C62 C65 1.390(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.386(5) . ?
C63 C66 1.402(5) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.387(5) . ?
C65 H65A 0.9300 . ?
C66 C67 1.434(4) . ?
C68 C69 1.350(6) . ?
C68 H68A 0.9300 . ?
C69 C70 1.507(4) . ?
C71 C72 1.447(5) . ?
C73 C75 1.379(5) . ?
C73 C76 1.400(5) . ?
C74 C77 1.363(5) . ?
C74 C75 1.393(4) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C77 C78 1.456(5) . ?
Cu1 N45 1.998(3) . ?
Cu1 N46 1.998(3) . ?
Cu1 N44 2.006(3) . ?
Cu1 N43 2.020(3) . ?
N26 C17 1.140(5) . ?
N38 C82 1.123(5) . ?
N41 C19 1.140(5) . ?
N42 C105 1.164(5) . ?
N43 C85 1.369(4) . ?
N43 C86 1.365(4) . ?
N44 C91 1.384(4) . ?
N44 C88 1.382(4) . ?
N45 C96 1.376(5) . ?
N45 C93 1.377(4) . ?
N46 C14 1.389(4) . ?
N46 C6 1.387(4) . ?
C1 C116 1.349(7) . ?
C1 C114 1.396(7) . ?
C1 H1A 0.9300 . ?
C3 C84 1.350(5) . ?
C3 C85 1.430(5) . ?
C3 H3A 0.9300 . ?
C4 C8 1.373(5) . ?
C4 C104 1.397(5) . ?
C4 H4A 0.9300 . ?
C5 C108 1.391(5) . ?
C5 C83 1.397(5) . ?
C5 C87 1.497(4) . ?
C6 C101 1.386(5) . ?
C6 C79 1.441(5) . ?
C7 C104 1.381(5) . ?
C7 C103 1.385(4) . ?
C7 H7A 0.9300 . ?
C8 C102 1.400(5) . ?
C8 H8A 0.9300 . ?
C14 C97 1.390(5) . ?
C14 C80 1.432(5) . ?
C17 C116 1.435(5) . ?
C19 C110 1.456(5) . ?
C79 C80 1.348(5) . ?
C79 H79A 0.9300 . ?
C80 H80A 0.9300 . ?
C81 C106 1.359(5) . ?
C81 C83 1.403(5) . ?
C81 H81A 0.9300 . ?
C82 C106 1.453(5) . ?
C83 H83A 0.9300 . ?
C84 C86 1.429(5) . ?
C84 H84A 0.9300 . ?
C85 C87 1.408(5) . ?
C86 C101 1.413(5) . ?
C87 C88 1.380(5) . ?
C88 C89 1.433(5) . ?
C89 C90 1.347(5) . ?
C89 H89A 0.9300 . ?
C90 C91 1.444(5) . ?
C90 H90A 0.9300 . ?
C91 C92 1.375(5) . ?
C92 C93 1.406(5) . ?
C92 C113 1.518(4) . ?
C93 C94 1.435(4) . ?
C94 C95 1.345(5) . ?
C94 H94A 0.9300 . ?
C95 C96 1.435(5) . ?
C95 H95A 0.9300 . ?
C96 C97 1.408(5) . ?
C97 C111 1.500(5) . ?
C98 C100 1.396(5) . ?
C98 C111 1.410(5) . ?
C98 H98A 0.9300 . ?
C99 C109 1.374(5) . ?
C99 C111 1.390(5) . ?
C99 H99A 0.9300 . ?
C100 C110 1.388(5) . ?
C100 H10C 0.9300 . ?
C101 C102 1.489(4) . ?
C102 C103 1.388(4) . ?
C103 H10B 0.9300 . ?
C104 C105 1.417(5) . ?
C106 C107 1.416(5) . ?
C107 C108 1.394(5) . ?
C107 H10E 0.9300 . ?
C108 H10D 0.9300 . ?
C109 C110 1.402(5) . ?
C109 H10A 0.9300 . ?
C112 C113 1.324(6) . ?
C112 C115 1.404(7) . ?
C112 H11A 0.9300 . ?
C113 C114 1.342(6) . ?
C114 H11C 0.9300 . ?
C115 C116 1.338(7) . ?
C115 H11B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu2 N35 90.21(11) . . ?
N5 Cu2 N36 90.00(11) . . ?
N35 Cu2 N36 179.69(11) . . ?
N5 Cu2 N1 179.84(12) . . ?
N35 Cu2 N1 89.80(11) . . ?
N36 Cu2 N1 89.99(11) . . ?
C54 N1 C55 105.4(3) . . ?
C54 N1 Cu2 127.0(2) . . ?
C55 N1 Cu2 127.6(2) . . ?
C60 N5 C39 105.2(3) . . ?
C60 N5 Cu2 127.5(2) . . ?
C39 N5 Cu2 127.3(2) . . ?
C42 N35 C29 104.9(3) . . ?
C42 N35 Cu2 127.9(2) . . ?
C29 N35 Cu2 127.2(2) . . ?
C57 N36 C59 105.6(3) . . ?
C57 N36 Cu2 127.2(2) . . ?
C59 N36 Cu2 127.2(2) . . ?
C71 C2 C68 120.5(5) . . ?
C71 C2 H2A 119.8 . . ?
C68 C2 H2A 119.8 . . ?
C77 C11 C76 118.7(3) . . ?
C77 C11 H11D 120.6 . . ?
C76 C11 H11D 120.6 . . ?
C41 C12 C39 107.2(3) . . ?
C41 C12 H12A 126.4 . . ?
C39 C12 H12A 126.4 . . ?
C71 C15 C18 120.1(5) . . ?
C71 C15 H15A 119.9 . . ?
C18 C15 H15A 119.9 . . ?
C60 C16 C42 123.4(3) . . ?
C60 C16 C46 118.3(3) . . ?
C42 C16 C46 118.2(3) . . ?
C69 C18 C15 122.0(5) . . ?
C69 C18 H18A 119.0 . . ?
C15 C18 H18A 119.0 . . ?
C59 C20 C39 123.3(3) . . ?
C59 C20 C73 118.8(3) . . ?
C39 C20 C73 117.9(3) . . ?
C57 C25 C54 123.2(3) . . ?
C57 C25 C61 118.5(3) . . ?
C54 C25 C61 118.3(3) . . ?
C70 C29 N35 125.8(3) . . ?
C70 C29 C44 124.3(3) . . ?
N35 C29 C44 109.9(3) . . ?
N5 C39 C20 126.3(3) . . ?
N5 C39 C12 109.9(3) . . ?
C20 C39 C12 123.8(3) . . ?
C12 C41 C60 107.5(3) . . ?
C12 C41 H41A 126.2 . . ?
C60 C41 H41A 126.2 . . ?
N35 C42 C16 125.3(3) . . ?
N35 C42 C43 111.5(3) . . ?
C16 C42 C43 123.2(3) . . ?
C44 C43 C42 106.7(3) . . ?
C44 C43 H43A 126.6 . . ?
C42 C43 H43A 126.6 . . ?
C43 C44 C29 106.9(3) . . ?
C43 C44 H44A 126.5 . . ?
C29 C44 H44A 126.5 . . ?
C49 C45 C46 119.8(3) . . ?
C49 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 C16 121.4(3) . . ?
C45 C46 C16 119.2(3) . . ?
C46 C47 C48 121.6(3) . . ?
C46 C47 H47A 119.2 . . ?
C48 C47 H47A 119.2 . . ?
C47 C48 C50 118.9(3) . . ?
C47 C48 H48A 120.6 . . ?
C50 C48 H48A 120.6 . . ?
C45 C49 C50 120.2(3) . . ?
C45 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C48 120.2(3) . . ?
C49 C50 C51 120.4(3) . . ?
C48 C50 C51 119.5(3) . . ?
N30 C51 C50 178.2(4) . . ?
C53 C52 C55 106.7(3) . . ?
C53 C52 H52A 126.6 . . ?
C55 C52 H52A 126.6 . . ?
C52 C53 C54 107.0(3) . . ?
C52 C53 H53A 126.5 . . ?
C54 C53 H53A 126.5 . . ?
N1 C54 C25 126.3(3) . . ?
N1 C54 C53 110.5(3) . . ?
C25 C54 C53 123.2(3) . . ?
N1 C55 C70 125.4(3) . . ?
N1 C55 C52 110.3(3) . . ?
C70 C55 C52 124.3(3) . . ?
C58 C56 C57 107.5(3) . . ?
C58 C56 H56A 126.3 . . ?
C57 C56 H56A 126.3 . . ?
N36 C57 C25 126.1(3) . . ?
N36 C57 C56 110.2(3) . . ?
C25 C57 C56 123.6(3) . . ?
C56 C58 C59 106.1(3) . . ?
C56 C58 H58A 126.9 . . ?
C59 C58 H58A 126.9 . . ?
N36 C59 C20 125.7(3) . . ?
N36 C59 C58 110.6(3) . . ?
C20 C59 C58 123.7(3) . . ?
N5 C60 C16 125.8(3) . . ?
N5 C60 C41 110.2(3) . . ?
C16 C60 C41 124.0(3) . . ?
C62 C61 C64 119.0(3) . . ?
C62 C61 C25 122.1(3) . . ?
C64 C61 C25 118.9(3) . . ?
C61 C62 C65 120.6(3) . . ?
C61 C62 H62A 119.7 . . ?
C65 C62 H62A 119.7 . . ?
C64 C63 C66 119.3(3) . . ?
C64 C63 H63A 120.3 . . ?
C66 C63 H63A 120.3 . . ?
C63 C64 C61 120.6(3) . . ?
C63 C64 H64A 119.7 . . ?
C61 C64 H64A 119.7 . . ?
C66 C65 C62 120.1(3) . . ?
C66 C65 H65A 120.0 . . ?
C62 C65 H65A 120.0 . . ?
C65 C66 C63 120.4(3) . . ?
C65 C66 C67 120.7(3) . . ?
C63 C66 C67 118.9(3) . . ?
N37 C67 C66 179.0(4) . . ?
C69 C68 C2 121.6(5) . . ?
C69 C68 H68A 119.2 . . ?
C2 C68 H68A 119.2 . . ?
C18 C69 C68 116.8(4) . . ?
C18 C69 C70 121.9(4) . . ?
C68 C69 C70 121.4(3) . . ?
C29 C70 C55 124.2(3) . . ?
C29 C70 C69 118.4(3) . . ?
C55 C70 C69 117.4(3) . . ?
C2 C71 C15 118.6(4) . . ?
C2 C71 C72 120.1(4) . . ?
C15 C71 C72 121.2(4) . . ?
N40 C72 C71 178.8(5) . . ?
C75 C73 C76 118.9(3) . . ?
C75 C73 C20 121.8(3) . . ?
C76 C73 C20 119.2(3) . . ?
C77 C74 C75 120.2(3) . . ?
C77 C74 H74A 119.9 . . ?
C75 C74 H74A 119.9 . . ?
C73 C75 C74 120.8(3) . . ?
C73 C75 H75A 119.6 . . ?
C74 C75 H75A 119.6 . . ?
C73 C76 C11 120.5(3) . . ?
C73 C76 H76A 119.8 . . ?
C11 C76 H76A 119.8 . . ?
C74 C77 C11 120.7(3) . . ?
C74 C77 C78 120.0(3) . . ?
C11 C77 C78 119.1(3) . . ?
N39 C78 C77 179.6(5) . . ?
N45 Cu1 N46 90.29(11) . . ?
N45 Cu1 N44 89.75(12) . . ?
N46 Cu1 N44 178.66(11) . . ?
N45 Cu1 N43 179.65(10) . . ?
N46 Cu1 N43 89.99(11) . . ?
N44 Cu1 N43 89.98(12) . . ?
C85 N43 C86 105.7(3) . . ?
C85 N43 Cu1 127.1(2) . . ?
C86 N43 Cu1 127.1(2) . . ?
C91 N44 C88 106.3(3) . . ?
C91 N44 Cu1 126.7(2) . . ?
C88 N44 Cu1 127.0(2) . . ?
C96 N45 C93 104.0(3) . . ?
C96 N45 Cu1 127.6(2) . . ?
C93 N45 Cu1 128.5(2) . . ?
C14 N46 C6 105.3(3) . . ?
C14 N46 Cu1 127.5(2) . . ?
C6 N46 Cu1 127.1(2) . . ?
C116 C1 C114 120.1(5) . . ?
C116 C1 H1A 119.9 . . ?
C114 C1 H1A 119.9 . . ?
C84 C3 C85 107.1(3) . . ?
C84 C3 H3A 126.4 . . ?
C85 C3 H3A 126.4 . . ?
C8 C4 C104 120.9(3) . . ?
C8 C4 H4A 119.5 . . ?
C104 C4 H4A 119.5 . . ?
C108 C5 C83 120.0(3) . . ?
C108 C5 C87 120.7(3) . . ?
C83 C5 C87 119.2(3) . . ?
C101 C6 N46 126.4(3) . . ?
C101 C6 C79 123.6(3) . . ?
N46 C6 C79 109.9(3) . . ?
C104 C7 C103 119.4(3) . . ?
C104 C7 H7A 120.3 . . ?
C103 C7 H7A 120.3 . . ?
C4 C8 C102 120.6(3) . . ?
C4 C8 H8A 119.7 . . ?
C102 C8 H8A 119.7 . . ?
N46 C14 C97 124.6(3) . . ?
N46 C14 C80 110.0(3) . . ?
C97 C14 C80 125.3(3) . . ?
N26 C17 C116 179.6(6) . . ?
N41 C19 C110 179.7(5) . . ?
C80 C79 C6 107.2(3) . . ?
C80 C79 H79A 126.4 . . ?
C6 C79 H79A 126.4 . . ?
C79 C80 C14 107.5(3) . . ?
C79 C80 H80A 126.2 . . ?
C14 C80 H80A 126.2 . . ?
C106 C81 C83 121.2(3) . . ?
C106 C81 H81A 119.4 . . ?
C83 C81 H81A 119.4 . . ?
N38 C82 C106 179.5(5) . . ?
C5 C83 C81 118.9(3) . . ?
C5 C83 H83A 120.5 . . ?
C81 C83 H83A 120.5 . . ?
C3 C84 C86 106.6(3) . . ?
C3 C84 H84A 126.7 . . ?
C86 C84 H84A 126.7 . . ?
N43 C85 C87 125.4(3) . . ?
N43 C85 C3 110.0(3) . . ?
C87 C85 C3 124.6(3) . . ?
N43 C86 C101 126.0(3) . . ?
N43 C86 C84 110.5(3) . . ?
C101 C86 C84 123.5(3) . . ?
C88 C87 C85 124.4(3) . . ?
C88 C87 C5 118.3(3) . . ?
C85 C87 C5 117.3(3) . . ?
N44 C88 C87 126.0(3) . . ?
N44 C88 C89 109.3(3) . . ?
C87 C88 C89 124.6(3) . . ?
C90 C89 C88 108.0(3) . . ?
C90 C89 H89A 126.0 . . ?
C88 C89 H89A 126.0 . . ?
C89 C90 C91 107.0(3) . . ?
C89 C90 H90A 126.5 . . ?
C91 C90 H90A 126.5 . . ?
C92 C91 N44 126.2(3) . . ?
C92 C91 C90 124.5(3) . . ?
N44 C91 C90 109.3(3) . . ?
C91 C92 C93 124.7(3) . . ?
C91 C92 C113 117.4(3) . . ?
C93 C92 C113 117.8(3) . . ?
N45 C93 C92 124.1(3) . . ?
N45 C93 C94 111.6(3) . . ?
C92 C93 C94 124.2(3) . . ?
C95 C94 C93 106.2(3) . . ?
C95 C94 H94A 126.9 . . ?
C93 C94 H94A 126.9 . . ?
C94 C95 C96 107.2(3) . . ?
C94 C95 H95A 126.4 . . ?
C96 C95 H95A 126.4 . . ?
N45 C96 C97 124.8(3) . . ?
N45 C96 C95 111.0(3) . . ?
C97 C96 C95 124.2(3) . . ?
C14 C97 C96 125.1(3) . . ?
C14 C97 C111 117.1(3) . . ?
C96 C97 C111 117.8(3) . . ?
C100 C98 C111 119.3(3) . . ?
C100 C98 H98A 120.3 . . ?
C111 C98 H98A 120.3 . . ?
C109 C99 C111 120.8(3) . . ?
C109 C99 H99A 119.6 . . ?
C111 C99 H99A 119.6 . . ?
C110 C100 C98 119.9(4) . . ?
C110 C100 H10C 120.1 . . ?
C98 C100 H10C 120.1 . . ?
C6 C101 C86 123.3(3) . . ?
C6 C101 C102 117.8(3) . . ?
C86 C101 C102 118.9(3) . . ?
C103 C102 C8 117.6(3) . . ?
C103 C102 C101 121.2(3) . . ?
C8 C102 C101 121.2(3) . . ?
C7 C103 C102 122.3(3) . . ?
C7 C103 H10B 118.9 . . ?
C102 C103 H10B 118.9 . . ?
C7 C104 C4 119.1(3) . . ?
C7 C104 C105 120.4(3) . . ?
C4 C104 C105 120.4(3) . . ?
N42 C105 C104 178.1(5) . . ?
C81 C106 C107 120.4(3) . . ?
C81 C106 C82 120.4(3) . . ?
C107 C106 C82 119.2(3) . . ?
C108 C107 C106 118.6(3) . . ?
C108 C107 H10E 120.7 . . ?
C106 C107 H10E 120.7 . . ?
C5 C108 C107 120.8(3) . . ?
C5 C108 H10D 119.6 . . ?
C107 C108 H10D 119.6 . . ?
C99 C109 C110 119.7(3) . . ?
C99 C109 H10A 120.2 . . ?
C110 C109 H10A 120.2 . . ?
C100 C110 C109 120.5(3) . . ?
C100 C110 C19 120.1(4) . . ?
C109 C110 C19 119.4(4) . . ?
C99 C111 C98 119.9(3) . . ?
C99 C111 C97 120.8(3) . . ?
C98 C111 C97 119.3(3) . . ?
C113 C112 C115 122.1(5) . . ?
C113 C112 H11A 118.9 . . ?
C115 C112 H11A 118.9 . . ?
C112 C113 C114 117.1(4) . . ?
C112 C113 C92 121.9(4) . . ?
C114 C113 C92 120.7(4) . . ?
C113 C114 C1 121.6(5) . . ?
C113 C114 H11C 119.2 . . ?
C1 C114 H11C 119.2 . . ?
C116 C115 C112 119.7(5) . . ?
C116 C115 H11B 120.1 . . ?
C112 C115 H11B 120.1 . . ?
C115 C116 C1 118.6(4) . . ?
C115 C116 C17 119.8(4) . . ?
C1 C116 C17 121.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cu2 N1 C54 -85(35) . . . . ?
N35 Cu2 N1 C54 179.7(3) . . . . ?
N36 Cu2 N1 C54 0.0(3) . . . . ?
N5 Cu2 N1 C55 96(35) . . . . ?
N35 Cu2 N1 C55 0.1(3) . . . . ?
N36 Cu2 N1 C55 -179.7(3) . . . . ?
N35 Cu2 N5 C60 0.7(3) . . . . ?
N36 Cu2 N5 C60 -179.5(3) . . . . ?
N1 Cu2 N5 C60 -95(35) . . . . ?
N35 Cu2 N5 C39 -178.9(3) . . . . ?
N36 Cu2 N5 C39 0.9(3) . . . . ?
N1 Cu2 N5 C39 85(35) . . . . ?
N5 Cu2 N35 C42 -1.1(3) . . . . ?
N36 Cu2 N35 C42 -135(41) . . . . ?
N1 Cu2 N35 C42 178.8(3) . . . . ?
N5 Cu2 N35 C29 177.8(3) . . . . ?
N36 Cu2 N35 C29 44(23) . . . . ?
N1 Cu2 N35 C29 -2.4(3) . . . . ?
N5 Cu2 N36 C57 -179.9(3) . . . . ?
N35 Cu2 N36 C57 -46(23) . . . . ?
N1 Cu2 N36 C57 0.2(3) . . . . ?
N5 Cu2 N36 C59 1.9(3) . . . . ?
N35 Cu2 N36 C59 136(41) . . . . ?
N1 Cu2 N36 C59 -177.9(3) . . . . ?
C71 C15 C18 C69 6.1(14) . . . . ?
C42 N35 C29 C70 -177.7(4) . . . . ?
Cu2 N35 C29 C70 3.2(5) . . . . ?
C42 N35 C29 C44 1.0(4) . . . . ?
Cu2 N35 C29 C44 -178.1(2) . . . . ?
C60 N5 C39 C20 176.5(3) . . . . ?
Cu2 N5 C39 C20 -3.8(5) . . . . ?
C60 N5 C39 C12 -0.9(4) . . . . ?
Cu2 N5 C39 C12 178.8(2) . . . . ?
C59 C20 C39 N5 4.0(6) . . . . ?
C73 C20 C39 N5 -177.0(3) . . . . ?
C59 C20 C39 C12 -178.9(3) . . . . ?
C73 C20 C39 C12 0.1(5) . . . . ?
C41 C12 C39 N5 1.1(4) . . . . ?
C41 C12 C39 C20 -176.4(3) . . . . ?
C39 C12 C41 C60 -0.8(4) . . . . ?
C29 N35 C42 C16 -178.3(4) . . . . ?
Cu2 N35 C42 C16 0.7(6) . . . . ?
C29 N35 C42 C43 -0.2(4) . . . . ?
Cu2 N35 C42 C43 178.9(2) . . . . ?
C60 C16 C42 N35 0.4(6) . . . . ?
C46 C16 C42 N35 -177.6(3) . . . . ?
C60 C16 C42 C43 -177.5(3) . . . . ?
C46 C16 C42 C43 4.4(6) . . . . ?
N35 C42 C43 C44 -0.8(5) . . . . ?
C16 C42 C43 C44 177.4(4) . . . . ?
C42 C43 C44 C29 1.4(4) . . . . ?
C70 C29 C44 C43 177.2(4) . . . . ?
N35 C29 C44 C43 -1.5(4) . . . . ?
C49 C45 C46 C47 -0.5(5) . . . . ?
C49 C45 C46 C16 178.3(3) . . . . ?
C60 C16 C46 C47 -111.8(4) . . . . ?
C42 C16 C46 C47 66.3(5) . . . . ?
C60 C16 C46 C45 69.4(4) . . . . ?
C42 C16 C46 C45 -112.4(4) . . . . ?
C45 C46 C47 C48 -0.9(5) . . . . ?
C16 C46 C47 C48 -179.7(3) . . . . ?
C46 C47 C48 C50 1.6(6) . . . . ?
C46 C45 C49 C50 1.3(5) . . . . ?
C45 C49 C50 C48 -0.6(5) . . . . ?
C45 C49 C50 C51 -179.6(3) . . . . ?
C47 C48 C50 C49 -0.8(5) . . . . ?
C47 C48 C50 C51 178.2(3) . . . . ?
C49 C50 C51 N30 -146(13) . . . . ?
C48 C50 C51 N30 35(13) . . . . ?
C55 C52 C53 C54 0.4(4) . . . . ?
C55 N1 C54 C25 178.2(3) . . . . ?
Cu2 N1 C54 C25 -1.4(5) . . . . ?
C55 N1 C54 C53 -0.4(4) . . . . ?
Cu2 N1 C54 C53 179.9(2) . . . . ?
C57 C25 C54 N1 2.9(6) . . . . ?
C61 C25 C54 N1 -178.4(3) . . . . ?
C57 C25 C54 C53 -178.6(3) . . . . ?
C61 C25 C54 C53 0.1(5) . . . . ?
C52 C53 C54 N1 -0.1(4) . . . . ?
C52 C53 C54 C25 -178.7(3) . . . . ?
C54 N1 C55 C70 -178.0(3) . . . . ?
Cu2 N1 C55 C70 1.7(5) . . . . ?
C54 N1 C55 C52 0.7(4) . . . . ?
Cu2 N1 C55 C52 -179.7(2) . . . . ?
C53 C52 C55 N1 -0.7(4) . . . . ?
C53 C52 C55 C70 178.0(3) . . . . ?
C59 N36 C57 C25 179.5(3) . . . . ?
Cu2 N36 C57 C25 1.0(5) . . . . ?
C59 N36 C57 C56 1.0(3) . . . . ?
Cu2 N36 C57 C56 -177.5(2) . . . . ?
C54 C25 C57 N36 -2.7(5) . . . . ?
C61 C25 C57 N36 178.6(3) . . . . ?
C54 C25 C57 C56 175.7(3) . . . . ?
C61 C25 C57 C56 -3.0(5) . . . . ?
C58 C56 C57 N36 0.7(4) . . . . ?
C58 C56 C57 C25 -177.9(3) . . . . ?
C57 C56 C58 C59 -2.0(4) . . . . ?
C57 N36 C59 C20 179.3(3) . . . . ?
Cu2 N36 C59 C20 -2.2(5) . . . . ?
C57 N36 C59 C58 -2.3(4) . . . . ?
Cu2 N36 C59 C58 176.2(2) . . . . ?
C39 C20 C59 N36 -0.8(5) . . . . ?
C73 C20 C59 N36 -179.8(3) . . . . ?
C39 C20 C59 C58 -179.1(3) . . . . ?
C73 C20 C59 C58 1.9(5) . . . . ?
C56 C58 C59 N36 2.7(4) . . . . ?
C56 C58 C59 C20 -178.8(3) . . . . ?
C39 N5 C60 C16 179.8(3) . . . . ?
Cu2 N5 C60 C16 0.1(5) . . . . ?
C39 N5 C60 C41 0.4(4) . . . . ?
Cu2 N5 C60 C41 -179.3(2) . . . . ?
C42 C16 C60 N5 -0.9(6) . . . . ?
C46 C16 C60 N5 177.1(3) . . . . ?
C42 C16 C60 C41 178.4(3) . . . . ?
C46 C16 C60 C41 -3.5(5) . . . . ?
C12 C41 C60 N5 0.3(4) . . . . ?
C12 C41 C60 C16 -179.1(3) . . . . ?
C57 C25 C61 C62 112.5(4) . . . . ?
C54 C25 C61 C62 -66.3(4) . . . . ?
C57 C25 C61 C64 -68.2(4) . . . . ?
C54 C25 C61 C64 113.0(4) . . . . ?
C64 C61 C62 C65 0.9(5) . . . . ?
C25 C61 C62 C65 -179.8(3) . . . . ?
C66 C63 C64 C61 0.6(5) . . . . ?
C62 C61 C64 C63 -0.8(5) . . . . ?
C25 C61 C64 C63 179.9(3) . . . . ?
C61 C62 C65 C66 -0.7(5) . . . . ?
C62 C65 C66 C63 0.5(5) . . . . ?
C62 C65 C66 C67 178.9(3) . . . . ?
C64 C63 C66 C65 -0.4(5) . . . . ?
C64 C63 C66 C67 -178.8(3) . . . . ?
C65 C66 C67 N37 36(27) . . . . ?
C63 C66 C67 N37 -145(27) . . . . ?
C71 C2 C68 C69 -2.9(14) . . . . ?
C15 C18 C69 C68 -2.5(12) . . . . ?
C15 C18 C69 C70 178.4(7) . . . . ?
C2 C68 C69 C18 0.9(12) . . . . ?
C2 C68 C69 C70 -180.0(7) . . . . ?
N35 C29 C70 C55 -1.0(6) . . . . ?
C44 C29 C70 C55 -179.6(3) . . . . ?
N35 C29 C70 C69 -179.8(3) . . . . ?
C44 C29 C70 C69 1.6(5) . . . . ?
N1 C55 C70 C29 -1.6(6) . . . . ?
C52 C55 C70 C29 180.0(3) . . . . ?
N1 C55 C70 C69 177.3(3) . . . . ?
C52 C55 C70 C69 -1.2(5) . . . . ?
C18 C69 C70 C29 -86.6(6) . . . . ?
C68 C69 C70 C29 94.3(6) . . . . ?
C18 C69 C70 C55 94.5(6) . . . . ?
C68 C69 C70 C55 -84.6(6) . . . . ?
C68 C2 C71 C15 6.3(12) . . . . ?
C68 C2 C71 C72 -178.4(7) . . . . ?
C18 C15 C71 C2 -7.8(12) . . . . ?
C18 C15 C71 C72 176.9(7) . . . . ?
C2 C71 C72 N40 146(27) . . . . ?
C15 C71 C72 N40 -39(27) . . . . ?
C59 C20 C73 C75 69.0(4) . . . . ?
C39 C20 C73 C75 -110.1(4) . . . . ?
C59 C20 C73 C76 -112.9(3) . . . . ?
C39 C20 C73 C76 68.1(4) . . . . ?
C76 C73 C75 C74 1.2(5) . . . . ?
C20 C73 C75 C74 179.3(3) . . . . ?
C77 C74 C75 C73 1.1(5) . . . . ?
C75 C73 C76 C11 -1.5(5) . . . . ?
C20 C73 C76 C11 -179.7(3) . . . . ?
C77 C11 C76 C73 -0.4(5) . . . . ?
C75 C74 C77 C11 -3.1(5) . . . . ?
C75 C74 C77 C78 -178.6(3) . . . . ?
C76 C11 C77 C74 2.7(5) . . . . ?
C76 C11 C77 C78 178.2(3) . . . . ?
C74 C77 C78 N39 67(84) . . . . ?
C11 C77 C78 N39 -108(84) . . . . ?
N45 Cu1 N43 C85 41(20) . . . . ?
N46 Cu1 N43 C85 -175.9(3) . . . . ?
N44 Cu1 N43 C85 2.8(3) . . . . ?
N45 Cu1 N43 C86 -141(41) . . . . ?
N46 Cu1 N43 C86 1.7(3) . . . . ?
N44 Cu1 N43 C86 -179.6(3) . . . . ?
N45 Cu1 N44 C91 -0.4(3) . . . . ?
N46 Cu1 N44 C91 -92(4) . . . . ?
N43 Cu1 N44 C91 179.4(3) . . . . ?
N45 Cu1 N44 C88 179.9(3) . . . . ?
N46 Cu1 N44 C88 88(4) . . . . ?
N43 Cu1 N44 C88 -0.3(3) . . . . ?
N46 Cu1 N45 C96 -2.3(3) . . . . ?
N44 Cu1 N45 C96 179.1(3) . . . . ?
N43 Cu1 N45 C96 141(41) . . . . ?
N46 Cu1 N45 C93 176.7(3) . . . . ?
N44 Cu1 N45 C93 -1.9(3) . . . . ?
N43 Cu1 N45 C93 -40(20) . . . . ?
N45 Cu1 N46 C14 3.0(3) . . . . ?
N44 Cu1 N46 C14 94(4) . . . . ?
N43 Cu1 N46 C14 -176.8(3) . . . . ?
N45 Cu1 N46 C6 178.6(3) . . . . ?
N44 Cu1 N46 C6 -90(4) . . . . ?
N43 Cu1 N46 C6 -1.2(3) . . . . ?
C14 N46 C6 C101 175.2(3) . . . . ?
Cu1 N46 C6 C101 -1.1(5) . . . . ?
C14 N46 C6 C79 -1.3(4) . . . . ?
Cu1 N46 C6 C79 -177.6(2) . . . . ?
C104 C4 C8 C102 -2.8(6) . . . . ?
C6 N46 C14 C97 -178.0(3) . . . . ?
Cu1 N46 C14 C97 -1.7(5) . . . . ?
C6 N46 C14 C80 0.3(4) . . . . ?
Cu1 N46 C14 C80 176.6(2) . . . . ?
C101 C6 C79 C80 -174.8(3) . . . . ?
N46 C6 C79 C80 1.9(4) . . . . ?
C6 C79 C80 C14 -1.6(4) . . . . ?
N46 C14 C80 C79 0.9(4) . . . . ?
C97 C14 C80 C79 179.2(3) . . . . ?
C108 C5 C83 C81 -1.3(5) . . . . ?
C87 C5 C83 C81 -179.3(3) . . . . ?
C106 C81 C83 C5 1.4(6) . . . . ?
C85 C3 C84 C86 -1.9(4) . . . . ?
C86 N43 C85 C87 178.9(3) . . . . ?
Cu1 N43 C85 C87 -3.1(5) . . . . ?
C86 N43 C85 C3 0.8(4) . . . . ?
Cu1 N43 C85 C3 178.7(2) . . . . ?
C84 C3 C85 N43 0.8(4) . . . . ?
C84 C3 C85 C87 -177.4(3) . . . . ?
C85 N43 C86 C101 178.0(3) . . . . ?
Cu1 N43 C86 C101 0.0(5) . . . . ?
C85 N43 C86 C84 -1.9(4) . . . . ?
Cu1 N43 C86 C84 -179.9(2) . . . . ?
C3 C84 C86 N43 2.4(4) . . . . ?
C3 C84 C86 C101 -177.5(3) . . . . ?
N43 C85 C87 C88 0.0(6) . . . . ?
C3 C85 C87 C88 177.9(3) . . . . ?
N43 C85 C87 C5 -179.3(3) . . . . ?
C3 C85 C87 C5 -1.5(5) . . . . ?
C108 C5 C87 C88 -67.0(5) . . . . ?
C83 C5 C87 C88 111.1(4) . . . . ?
C108 C5 C87 C85 112.4(4) . . . . ?
C83 C5 C87 C85 -69.6(4) . . . . ?
C91 N44 C88 C87 178.0(3) . . . . ?
Cu1 N44 C88 C87 -2.3(5) . . . . ?
C91 N44 C88 C89 -0.4(4) . . . . ?
Cu1 N44 C88 C89 179.3(2) . . . . ?
C85 C87 C88 N44 2.9(6) . . . . ?
C5 C87 C88 N44 -177.8(3) . . . . ?
C85 C87 C88 C89 -178.9(3) . . . . ?
C5 C87 C88 C89 0.4(5) . . . . ?
N44 C88 C89 C90 -0.2(4) . . . . ?
C87 C88 C89 C90 -178.7(4) . . . . ?
C88 C89 C90 C91 0.7(4) . . . . ?
C88 N44 C91 C92 -179.0(3) . . . . ?
Cu1 N44 C91 C92 1.3(5) . . . . ?
C88 N44 C91 C90 0.9(4) . . . . ?
Cu1 N44 C91 C90 -178.8(2) . . . . ?
C89 C90 C91 C92 178.8(4) . . . . ?
C89 C90 C91 N44 -1.0(4) . . . . ?
N44 C91 C92 C93 0.1(6) . . . . ?
C90 C91 C92 C93 -179.8(4) . . . . ?
N44 C91 C92 C113 177.4(3) . . . . ?
C90 C91 C92 C113 -2.4(5) . . . . ?
C96 N45 C93 C92 -177.2(4) . . . . ?
Cu1 N45 C93 C92 3.6(5) . . . . ?
C96 N45 C93 C94 0.2(4) . . . . ?
Cu1 N45 C93 C94 -179.0(2) . . . . ?
C91 C92 C93 N45 -2.6(6) . . . . ?
C113 C92 C93 N45 -179.9(3) . . . . ?
C91 C92 C93 C94 -179.7(4) . . . . ?
C113 C92 C93 C94 3.0(6) . . . . ?
N45 C93 C94 C95 -0.4(4) . . . . ?
C92 C93 C94 C95 177.0(4) . . . . ?
C93 C94 C95 C96 0.4(4) . . . . ?
C93 N45 C96 C97 -179.0(4) . . . . ?
Cu1 N45 C96 C97 0.2(6) . . . . ?
C93 N45 C96 C95 0.1(4) . . . . ?
Cu1 N45 C96 C95 179.3(3) . . . . ?
C94 C95 C96 N45 -0.4(5) . . . . ?
C94 C95 C96 C97 178.8(4) . . . . ?
N46 C14 C97 C96 -1.6(6) . . . . ?
C80 C14 C97 C96 -179.7(4) . . . . ?
N46 C14 C97 C111 178.8(3) . . . . ?
C80 C14 C97 C111 0.7(5) . . . . ?
N45 C96 C97 C14 2.4(6) . . . . ?
C95 C96 C97 C14 -176.6(4) . . . . ?
N45 C96 C97 C111 -178.0(3) . . . . ?
C95 C96 C97 C111 3.0(6) . . . . ?
C111 C98 C100 C110 0.1(5) . . . . ?
N46 C6 C101 C86 3.7(6) . . . . ?
C79 C6 C101 C86 179.8(3) . . . . ?
N46 C6 C101 C102 -178.6(3) . . . . ?
C79 C6 C101 C102 -2.6(5) . . . . ?
N43 C86 C101 C6 -3.1(5) . . . . ?
C84 C86 C101 C6 176.9(3) . . . . ?
N43 C86 C101 C102 179.2(3) . . . . ?
C84 C86 C101 C102 -0.8(5) . . . . ?
C4 C8 C102 C103 -0.1(5) . . . . ?
C4 C8 C102 C101 179.4(3) . . . . ?
C6 C101 C102 C103 109.0(4) . . . . ?
C86 C101 C102 C103 -73.2(4) . . . . ?
C6 C101 C102 C8 -70.5(5) . . . . ?
C86 C101 C102 C8 107.3(4) . . . . ?
C104 C7 C103 C102 0.1(5) . . . . ?
C8 C102 C103 C7 1.5(5) . . . . ?
C101 C102 C103 C7 -178.0(3) . . . . ?
C103 C7 C104 C4 -3.1(5) . . . . ?
C103 C7 C104 C105 179.6(3) . . . . ?
C8 C4 C104 C7 4.4(6) . . . . ?
C8 C4 C104 C105 -178.2(4) . . . . ?
C7 C104 C105 N42 158(12) . . . . ?
C4 C104 C105 N42 -19(12) . . . . ?
C83 C81 C106 C107 -1.7(6) . . . . ?
C83 C81 C106 C82 -179.2(4) . . . . ?
N38 C82 C106 C81 99(100) . . . . ?
N38 C82 C106 C107 -78(82) . . . . ?
C81 C106 C107 C108 1.9(5) . . . . ?
C82 C106 C107 C108 179.4(3) . . . . ?
C83 C5 C108 C107 1.5(5) . . . . ?
C87 C5 C108 C107 179.5(3) . . . . ?
C106 C107 C108 C5 -1.8(5) . . . . ?
C111 C99 C109 C110 -0.3(6) . . . . ?
C98 C100 C110 C109 -0.1(6) . . . . ?
C98 C100 C110 C19 -179.6(3) . . . . ?
C99 C109 C110 C100 0.2(6) . . . . ?
C99 C109 C110 C19 179.7(4) . . . . ?
N41 C19 C110 C100 -171(100) . . . . ?
N41 C19 C110 C109 9(100) . . . . ?
C109 C99 C111 C98 0.3(5) . . . . ?
C109 C99 C111 C97 -179.5(3) . . . . ?
C100 C98 C111 C99 -0.2(5) . . . . ?
C100 C98 C111 C97 179.6(3) . . . . ?
C14 C97 C111 C99 -112.4(4) . . . . ?
C96 C97 C111 C99 68.0(5) . . . . ?
C14 C97 C111 C98 67.8(4) . . . . ?
C96 C97 C111 C98 -111.8(4) . . . . ?
C115 C112 C113 C114 -10.0(12) . . . . ?
C115 C112 C113 C92 175.0(7) . . . . ?
C91 C92 C113 C112 -89.1(6) . . . . ?
C93 C92 C113 C112 88.4(7) . . . . ?
C91 C92 C113 C114 96.1(6) . . . . ?
C93 C92 C113 C114 -86.4(6) . . . . ?
C112 C113 C114 C1 7.0(12) . . . . ?
C92 C113 C114 C1 -178.0(7) . . . . ?
C116 C1 C114 C113 -1.4(14) . . . . ?
C113 C112 C115 C116 7.6(14) . . . . ?
C112 C115 C116 C1 -1.7(12) . . . . ?
C112 C115 C116 C17 177.2(7) . . . . ?
C114 C1 C116 C115 -1.2(13) . . . . ?
C114 C1 C116 C17 179.9(7) . . . . ?
N26 C17 C116 C115 169(100) . . . . ?
N26 C17 C116 C1 -12(100) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.249 0.000 603 161 ' '
2 -0.009 0.751 0.000 603 160 ' '
3 -0.003 0.500 0.500 616 164 ' '
4 -0.002 1.000 0.500 591 171 ' '
_platon_squeeze_details          
;
Combining the results of thermogravimetric analysis and the contribution of 
the electon density from the result of SQUEEZE, there are 2 DMF guest molecules per formula in the cavities of this compound.
;

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        70.44
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.681
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.112
