# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_SGCu4ptz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu3 N28 O2'
_chemical_formula_sum            'C30 H30 Cu3 N28 O2'
_chemical_formula_weight         1005.47

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.9517(17)
_cell_length_b                   14.733(2)
_cell_length_c                   20.052(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.256(8)
_cell_angle_gamma                90.00
_cell_volume                     2962.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2008
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      16.58

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1018.0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29766
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.84
_reflns_number_total             7664
_reflns_number_gt                6343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;
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  0.000 -0.008  0.000       621       142 ' '
   2  0.500  0.461  0.500       625       136 ' '
_platon_squeeze_details
 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7664
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.03454(19) Uani 1 2 d S . .
Cu3 Cu 0.61344(5) 0.20816(3) 0.59763(3) 0.04229(18) Uani 1 1 d . . .
O1 O 0.4623(4) 0.3401(3) 0.5022(2) 0.0812(11) Uani 1 1 d . . .
N5 N 0.5541(3) 0.0958(2) 0.4561(2) 0.0407(8) Uani 1 1 d . . .
N7 N 0.6047(3) 0.1751(2) 0.4960(2) 0.0419(8) Uani 1 1 d . . .
N8 N 0.6284(3) 0.2265(2) 0.4538(2) 0.0459(9) Uani 1 1 d . . .
N6 N 0.5444(3) 0.0927(2) 0.3864(2) 0.0467(9) Uani 1 1 d . . .
N12 N 0.6096(3) 0.2448(2) 0.6928(2) 0.0454(9) Uani 1 1 d . . .
N2 N 0.7505(3) 0.0675(2) 0.6686(2) 0.0450(9) Uani 1 1 d . . .
N1 N 0.6861(3) -0.0022(2) 0.6137(2) 0.0412(8) Uani 1 1 d . . .
N4 N 0.7666(3) -0.0733(2) 0.6397(2) 0.0446(8) Uani 1 1 d . . .
N3 N 0.8740(3) 0.0412(2) 0.7325(2) 0.0496(9) Uani 1 1 d . . .
N9 N 0.4613(3) 0.1264(2) 0.5503(2) 0.0413(8) Uani 1 1 d . . .
N10 N 0.3709(5) 0.1433(3) 0.5482(3) 0.0885(15) Uani 1 1 d . . .
N13 N 0.7745(3) 0.2876(2) 0.6504(2) 0.0443(9) Uani 1 1 d . . .
N11 N 0.2818(7) 0.1579(6) 0.5454(6) 0.231(5) Uani 1 1 d . . .
N14 N 0.3335(5) 0.3603(4) 0.3572(3) 0.0932(16) Uani 1 1 d . . .
C5 C 0.5901(4) 0.1740(3) 0.3871(3) 0.0447(11) Uani 1 1 d . . .
C6 C 0.5969(4) 0.2012(3) 0.3190(3) 0.0489(11) Uani 1 1 d . . .
C7 C 0.6381(5) 0.2894(3) 0.3186(3) 0.0636(14) Uani 1 1 d . . .
H7 H 0.6628 0.3308 0.3615 0.076 Uiso 1 1 calc R . .
C10 C 0.5666(5) 0.3287(3) 0.6908(3) 0.0619(13) Uani 1 1 d . . .
H10 H 0.5407 0.3681 0.6463 0.074 Uiso 1 1 calc R . .
C1 C 0.8826(4) -0.0438(3) 0.7128(3) 0.0424(10) Uani 1 1 d . . .
C2 C 1.0018(4) -0.1008(3) 0.7616(3) 0.0469(11) Uani 1 1 d . . .
C4 C 1.1128(4) -0.0818(3) 0.8452(3) 0.0552(12) Uani 1 1 d . . .
H4 H 1.1139 -0.0311 0.8733 0.066 Uiso 1 1 calc R . .
C9 C 0.6410(5) 0.1868(3) 0.7537(3) 0.0614(14) Uani 1 1 d . . .
H9 H 0.6657 0.1280 0.7523 0.074 Uiso 1 1 calc R . .
C8 C 0.5604(5) 0.1426(3) 0.2542(3) 0.0640(14) Uani 1 1 d . . .
H8 H 0.5318 0.0841 0.2527 0.077 Uiso 1 1 calc R . .
C3 C 1.0041(4) -0.1784(3) 0.7225(3) 0.0613(13) Uani 1 1 d . . .
H3 H 0.9310 -0.1931 0.6662 0.074 Uiso 1 1 calc R . .
C11 C 0.8842(4) 0.2671(3) 0.7318(3) 0.0584(13) Uani 1 1 d . . .
H11 H 0.8840 0.2147 0.7576 0.070 Uiso 1 1 calc R . .
C12 C 0.7782(4) 0.3616(3) 0.6132(3) 0.0549(12) Uani 1 1 d . . .
H12 H 0.7039 0.3754 0.5570 0.066 Uiso 1 1 calc R . .
C14 C 0.3928(9) 0.4431(5) 0.3604(6) 0.170(4) Uani 1 1 d . . .
H14A H 0.4140 0.4794 0.4074 0.255 Uiso 1 1 calc R . .
H14B H 0.3315 0.4756 0.3074 0.255 Uiso 1 1 calc R . .
H14C H 0.4728 0.4303 0.3686 0.255 Uiso 1 1 calc R . .
C13 C 0.2402(9) 0.3204(9) 0.2724(5) 0.243(6) Uani 1 1 d . . .
H13A H 0.2289 0.2571 0.2780 0.364 Uiso 1 1 calc R . .
H13B H 0.2739 0.3267 0.2417 0.364 Uiso 1 1 calc R . .
H13C H 0.1558 0.3508 0.2414 0.364 Uiso 1 1 calc R . .
C15 C 0.3772(6) 0.3122(5) 0.4279(5) 0.096(2) Uani 1 1 d . . .
H15 H 0.3413 0.2548 0.4203 0.116 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0358(4) 0.0380(4) 0.0297(4) 0.0005(3) 0.0207(3) -0.0023(3)
Cu3 0.0503(3) 0.0509(4) 0.0360(3) -0.0118(3) 0.0322(3) -0.0137(2)
O1 0.088(3) 0.094(3) 0.061(3) -0.007(2) 0.046(2) -0.004(2)
N5 0.052(2) 0.043(2) 0.037(2) -0.0066(18) 0.0327(19) -0.0097(17)
N7 0.055(2) 0.045(2) 0.032(2) -0.0047(17) 0.0302(19) -0.0108(17)
N8 0.073(3) 0.041(2) 0.043(2) -0.0060(18) 0.046(2) -0.0127(18)
N6 0.070(2) 0.041(2) 0.043(2) -0.0034(18) 0.042(2) -0.0083(18)
N12 0.061(2) 0.047(2) 0.040(2) -0.0072(19) 0.038(2) -0.0054(18)
N2 0.035(2) 0.046(2) 0.037(2) -0.0046(18) 0.0144(18) 0.0051(16)
N1 0.0355(19) 0.043(2) 0.040(2) 0.0050(18) 0.0215(18) 0.0078(17)
N4 0.045(2) 0.038(2) 0.035(2) 0.0004(17) 0.0179(19) 0.0067(17)
N3 0.041(2) 0.042(2) 0.046(2) -0.0100(18) 0.018(2) 0.0033(17)
N9 0.041(2) 0.050(2) 0.037(2) -0.0049(17) 0.0268(18) -0.0063(16)
N10 0.079(3) 0.082(3) 0.134(4) -0.048(3) 0.081(3) -0.023(3)
N13 0.048(2) 0.051(2) 0.033(2) -0.0086(18) 0.026(2) -0.0125(17)
N11 0.151(6) 0.261(9) 0.389(12) -0.188(9) 0.222(8) -0.091(6)
N14 0.093(4) 0.105(4) 0.049(3) 0.017(3) 0.030(3) -0.015(3)
C5 0.059(3) 0.045(3) 0.040(3) 0.002(2) 0.036(2) -0.003(2)
C6 0.058(3) 0.059(3) 0.041(3) 0.007(2) 0.037(3) 0.001(2)
C7 0.103(4) 0.061(3) 0.056(3) -0.019(3) 0.065(3) -0.025(3)
C10 0.094(4) 0.060(3) 0.050(3) -0.002(3) 0.054(3) -0.007(3)
C1 0.041(3) 0.044(3) 0.034(3) 0.004(2) 0.020(2) 0.003(2)
C2 0.042(2) 0.049(3) 0.041(3) -0.001(2) 0.022(2) 0.009(2)
C4 0.047(3) 0.060(3) 0.034(3) -0.013(2) 0.014(2) 0.013(2)
C9 0.100(4) 0.057(3) 0.057(3) 0.006(3) 0.064(3) 0.013(3)
C8 0.105(4) 0.053(3) 0.053(3) -0.010(3) 0.059(3) -0.017(3)
C3 0.047(3) 0.060(3) 0.050(3) -0.004(3) 0.018(3) 0.010(2)
C11 0.055(3) 0.057(3) 0.047(3) 0.007(2) 0.025(3) -0.016(2)
C12 0.050(3) 0.065(3) 0.033(3) 0.006(2) 0.018(2) -0.013(2)
C14 0.216(9) 0.087(6) 0.222(10) 0.029(6) 0.146(9) 0.001(6)
C13 0.180(9) 0.347(16) 0.049(5) -0.011(7) 0.000(5) -0.125(10)
C15 0.091(5) 0.107(6) 0.088(5) -0.018(5) 0.055(5) -0.023(4)

_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 2.011(3) 3_656 ?
Cu1 N5 2.011(3) . ?
Cu1 N1 2.014(3) . ?
Cu1 N1 2.014(3) 3_656 ?
Cu1 N9 2.318(3) . ?
Cu1 N9 2.318(3) 3_656 ?
Cu3 N9 1.967(3) . ?
Cu3 N13 2.012(3) . ?
Cu3 N12 2.014(3) . ?
Cu3 N7 2.027(3) . ?
O1 C15 1.235(6) . ?
N5 N6 1.321(4) . ?
N5 N7 1.330(4) . ?
N7 N8 1.309(4) . ?
N8 C5 1.339(5) . ?
N6 C5 1.331(5) . ?
N12 C9 1.326(5) . ?
N12 C10 1.346(5) . ?
N2 N3 1.325(4) . ?
N2 N1 1.342(4) . ?
N1 N4 1.329(4) . ?
N4 C1 1.344(5) . ?
N3 C1 1.338(5) . ?
N9 N10 1.171(9) . ?
N10 N11 1.140(14) . ?
N13 C12 1.337(5) . ?
N13 C11 1.357(5) . ?
N14 C15 1.348(7) . ?
N14 C14 1.421(8) . ?
N14 C13 1.448(9) . ?
C5 C6 1.479(5) . ?
C6 C8 1.370(6) . ?
C6 C7 1.407(6) . ?
C7 C9 1.372(5) 4_565 ?
C7 H7 0.9300 . ?
C10 C8 1.390(5) 4_566 ?
C10 H10 0.9300 . ?
C1 C2 1.462(5) . ?
C2 C4 1.380(5) . ?
C2 C3 1.397(6) . ?
C4 C12 1.376(5) 2_746 ?
C4 H4 0.9300 . ?
C9 C7 1.372(5) 4_566 ?
C9 H9 0.9300 . ?
C8 C10 1.390(5) 4_565 ?
C8 H8 0.9300 . ?
C3 C11 1.379(6) 2_746 ?
C3 H3 0.9300 . ?
C11 C3 1.379(6) 2_756 ?
C11 H11 0.9300 . ?
C12 C4 1.376(5) 2_756 ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15 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 Cu1 N5 179.998(1) 3_656 . ?
N5 Cu1 N1 89.54(13) 3_656 . ?
N5 Cu1 N1 90.46(13) . . ?
N5 Cu1 N1 90.46(13) 3_656 3_656 ?
N5 Cu1 N1 89.54(13) . 3_656 ?
N1 Cu1 N1 179.999(1) . 3_656 ?
N5 Cu1 N9 98.17(12) 3_656 . ?
N5 Cu1 N9 81.83(12) . . ?
N1 Cu1 N9 87.37(12) . . ?
N1 Cu1 N9 92.63(12) 3_656 . ?
N5 Cu1 N9 81.83(12) 3_656 3_656 ?
N5 Cu1 N9 98.17(12) . 3_656 ?
N1 Cu1 N9 92.63(12) . 3_656 ?
N1 Cu1 N9 87.37(12) 3_656 3_656 ?
N9 Cu1 N9 180.0 . 3_656 ?
N9 Cu3 N13 177.37(15) . . ?
N9 Cu3 N12 90.22(13) . . ?
N13 Cu3 N12 89.14(13) . . ?
N9 Cu3 N7 88.04(13) . . ?
N13 Cu3 N7 92.76(13) . . ?
N12 Cu3 N7 176.07(14) . . ?
N6 N5 N7 110.4(3) . . ?
N6 N5 Cu1 127.8(3) . . ?
N7 N5 Cu1 121.9(2) . . ?
N8 N7 N5 110.3(3) . . ?
N8 N7 Cu3 128.6(3) . . ?
N5 N7 Cu3 120.6(2) . . ?
N7 N8 C5 102.7(3) . . ?
N5 N6 C5 102.3(3) . . ?
C9 N12 C10 120.0(4) . . ?
C9 N12 Cu3 121.5(3) . . ?
C10 N12 Cu3 118.4(3) . . ?
N3 N2 N1 108.2(3) . . ?
N4 N1 N2 110.8(3) . . ?
N4 N1 Cu1 122.4(3) . . ?
N2 N1 Cu1 126.4(3) . . ?
N1 N4 C1 103.3(3) . . ?
N2 N3 C1 105.3(3) . . ?
N10 N9 Cu3 124.1(3) . . ?
N10 N9 Cu1 129.9(3) . . ?
Cu3 N9 Cu1 105.99(13) . . ?
N11 N10 N9 178.5(6) . . ?
C12 N13 C11 118.2(4) . . ?
C12 N13 Cu3 124.9(3) . . ?
C11 N13 Cu3 116.8(3) . . ?
C15 N14 C14 123.2(6) . . ?
C15 N14 C13 120.3(6) . . ?
C14 N14 C13 115.3(7) . . ?
N6 C5 N8 114.3(4) . . ?
N6 C5 C6 121.3(4) . . ?
N8 C5 C6 124.4(4) . . ?
C8 C6 C7 118.8(4) . . ?
C8 C6 C5 121.2(4) . . ?
C7 C6 C5 119.9(4) . . ?
C9 C7 C6 118.6(4) 4_565 . ?
C9 C7 H7 120.7 4_565 . ?
C6 C7 H7 120.7 . . ?
N12 C10 C8 121.0(4) . 4_566 ?
N12 C10 H10 119.5 . . ?
C8 C10 H10 119.5 4_566 . ?
N3 C1 N4 112.4(3) . . ?
N3 C1 C2 126.2(4) . . ?
N4 C1 C2 121.5(4) . . ?
C4 C2 C3 118.2(4) . . ?
C4 C2 C1 123.0(4) . . ?
C3 C2 C1 118.8(4) . . ?
C12 C4 C2 119.6(4) 2_746 . ?
C12 C4 H4 120.2 2_746 . ?
C2 C4 H4 120.2 . . ?
N12 C9 C7 122.2(4) . 4_566 ?
N12 C9 H9 118.9 . . ?
C7 C9 H9 118.9 4_566 . ?
C6 C8 C10 119.3(4) . 4_565 ?
C6 C8 H8 120.3 . . ?
C10 C8 H8 120.3 4_565 . ?
C11 C3 C2 119.3(4) 2_746 . ?
C11 C3 H3 120.4 2_746 . ?
C2 C3 H3 120.4 . . ?
N13 C11 C3 122.0(4) . 2_756 ?
N13 C11 H11 119.0 . . ?
C3 C11 H11 119.0 2_756 . ?
N13 C12 C4 122.7(4) . 2_756 ?
N13 C12 H12 118.6 . . ?
C4 C12 H12 118.6 2_756 . ?
N14 C14 H14A 109.5 . . ?
N14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N14 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N14 C13 H13A 109.5 . . ?
N14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C15 N14 123.7(6) . . ?
O1 C15 H15 118.1 . . ?
N14 C15 H15 118.1 . . ?

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
N1 Cu1 N5 N6 123.5(3) . . . . ?
N1 Cu1 N5 N6 -56.5(3) 3_656 . . . ?
N9 Cu1 N5 N6 -149.2(3) . . . . ?
N9 Cu1 N5 N6 30.8(3) 3_656 . . . ?
N1 Cu1 N5 N7 -57.8(3) . . . . ?
N1 Cu1 N5 N7 122.2(3) 3_656 . . . ?
N9 Cu1 N5 N7 29.4(3) . . . . ?
N9 Cu1 N5 N7 -150.6(3) 3_656 . . . ?
N6 N5 N7 N8 0.6(4) . . . . ?
Cu1 N5 N7 N8 -178.3(2) . . . . ?
N6 N5 N7 Cu3 173.0(2) . . . . ?
Cu1 N5 N7 Cu3 -5.9(4) . . . . ?
N9 Cu3 N7 N8 144.7(3) . . . . ?
N13 Cu3 N7 N8 -37.8(3) . . . . ?
N9 Cu3 N7 N5 -26.2(3) . . . . ?
N13 Cu3 N7 N5 151.3(3) . . . . ?
N5 N7 N8 C5 -0.2(4) . . . . ?
Cu3 N7 N8 C5 -171.8(3) . . . . ?
N7 N5 N6 C5 -0.7(4) . . . . ?
Cu1 N5 N6 C5 178.1(3) . . . . ?
N9 Cu3 N12 C9 67.7(4) . . . . ?
N13 Cu3 N12 C9 -109.7(4) . . . . ?
N9 Cu3 N12 C10 -108.4(3) . . . . ?
N13 Cu3 N12 C10 74.2(3) . . . . ?
N3 N2 N1 N4 -1.5(4) . . . . ?
N3 N2 N1 Cu1 -175.1(2) . . . . ?
N5 Cu1 N1 N4 68.0(3) 3_656 . . . ?
N5 Cu1 N1 N4 -112.0(3) . . . . ?
N9 Cu1 N1 N4 166.2(3) . . . . ?
N9 Cu1 N1 N4 -13.8(3) 3_656 . . . ?
N5 Cu1 N1 N2 -119.1(3) 3_656 . . . ?
N5 Cu1 N1 N2 60.9(3) . . . . ?
N9 Cu1 N1 N2 -20.9(3) . . . . ?
N9 Cu1 N1 N2 159.1(3) 3_656 . . . ?
N2 N1 N4 C1 0.2(4) . . . . ?
Cu1 N1 N4 C1 174.0(2) . . . . ?
N1 N2 N3 C1 2.2(4) . . . . ?
N12 Cu3 N9 N10 38.4(4) . . . . ?
N7 Cu3 N9 N10 -138.1(4) . . . . ?
N12 Cu3 N9 Cu1 -143.05(15) . . . . ?
N7 Cu3 N9 Cu1 40.48(14) . . . . ?
N5 Cu1 N9 N10 -44.2(4) 3_656 . . . ?
N5 Cu1 N9 N10 135.8(4) . . . . ?
N1 Cu1 N9 N10 -133.4(4) . . . . ?
N1 Cu1 N9 N10 46.6(4) 3_656 . . . ?
N5 Cu1 N9 Cu3 137.38(14) 3_656 . . . ?
N5 Cu1 N9 Cu3 -42.62(14) . . . . ?
N1 Cu1 N9 Cu3 48.22(14) . . . . ?
N1 Cu1 N9 Cu3 -131.78(14) 3_656 . . . ?
N12 Cu3 N13 C12 -115.1(4) . . . . ?
N7 Cu3 N13 C12 61.4(4) . . . . ?
N12 Cu3 N13 C11 60.5(3) . . . . ?
N7 Cu3 N13 C11 -122.9(3) . . . . ?
N5 N6 C5 N8 0.6(5) . . . . ?
N5 N6 C5 C6 -179.7(3) . . . . ?
N7 N8 C5 N6 -0.2(5) . . . . ?
N7 N8 C5 C6 -179.9(4) . . . . ?
N6 C5 C6 C8 -2.1(6) . . . . ?
N8 C5 C6 C8 177.6(4) . . . . ?
N6 C5 C6 C7 176.2(4) . . . . ?
N8 C5 C6 C7 -4.2(6) . . . . ?
C8 C6 C7 C9 -0.5(7) . . . 4_565 ?
C5 C6 C7 C9 -178.7(4) . . . 4_565 ?
C9 N12 C10 C8 3.1(7) . . . 4_566 ?
Cu3 N12 C10 C8 179.3(3) . . . 4_566 ?
N2 N3 C1 N4 -2.2(4) . . . . ?
N2 N3 C1 C2 176.8(4) . . . . ?
N1 N4 C1 N3 1.3(4) . . . . ?
N1 N4 C1 C2 -177.8(3) . . . . ?
N3 C1 C2 C4 15.7(7) . . . . ?
N4 C1 C2 C4 -165.3(4) . . . . ?
N3 C1 C2 C3 -164.5(4) . . . . ?
N4 C1 C2 C3 14.5(6) . . . . ?
C3 C2 C4 C12 0.8(7) . . . 2_746 ?
C1 C2 C4 C12 -179.4(4) . . . 2_746 ?
C10 N12 C9 C7 -3.5(7) . . . 4_566 ?
Cu3 N12 C9 C7 -179.6(4) . . . 4_566 ?
C7 C6 C8 C10 0.8(7) . . . 4_565 ?
C5 C6 C8 C10 179.1(4) . . . 4_565 ?
C4 C2 C3 C11 0.1(7) . . . 2_746 ?
C1 C2 C3 C11 -179.7(4) . . . 2_746 ?
C12 N13 C11 C3 2.2(7) . . . 2_756 ?
Cu3 N13 C11 C3 -173.7(4) . . . 2_756 ?
C11 N13 C12 C4 -1.2(7) . . . 2_756 ?
Cu3 N13 C12 C4 174.3(3) . . . 2_756 ?
C14 N14 C15 O1 8.5(11) . . . . ?
C13 N14 C15 O1 175.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.84
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 927384'