# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Q1103
#==============================================================================

# 0. AUDIT DETAILS

_audit_creation_date             '2006-04-10  11:03:32'
_audit_creation_method           
;
 PLATON <TABLE ACC> option    (version :: 280206)
 SHELXL97-2 & Manual Editing 
;
_audit_update_record             
;
?

2013-03-16 # Formatted by publCIF
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Cu N4 O6'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' 
_chemical_formula_structural     ?
_chemical_formula_sum            'C12 H12 Cu N4 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         371.80
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   11.4772(8)
_cell_length_b                   8.7255(6)
_cell_length_c                   15.469(1)
_cell_angle_alpha                90
_cell_angle_beta                 107.041(1)
_cell_angle_gamma                90
_cell_volume                     1481.12(17)
_cell_formula_units_Z            4

_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5744
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      29.45
_cell_special_details            
;
 The final unit cell was obtained from the xyz centroids of 
   5744 reflections after integration using the SAINTPLUS 
   software package (Bruker, 2000). 

 Reduced cell calculations did not indicate any higher metric lattice symmetry
   and examination of the finalatomic coordinates of the structure did not
   yield extra symmetry elements (Spek, 1988; Le Page 1987, 1988)
;

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2001))'
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  0.9420

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_detector       
;
  CCD area-detector
;
_diffrn_measurement_device_type  
;
  Bruker Smart Apex; CCD area detector 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_special_details          
;
 Crystal into the cold nitrogen stream of the low-temparature unit
   (KRYOFLEX, (Bruker, 2000)).
;
_diffrn_detector_area_resol_mean 66.06

_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            13181
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         28.28
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_reduction_process 
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;

# number of unique reflections
_reflns_number_total             3665
_reflns_number_gt                3202
_reflns_threshold_expression     I>2σ(I)


_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_cell_refinement       'SAINTPLUS,(Bruker, 2000)'
_computing_data_reduction        'XPREP,(Bruker, 2000)'
_computing_structure_solution    
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 PLUTO (Meetsma, 2006) 
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA


_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)+(0.0381P)²+0.8004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_chemical_absolute_configuration ?

_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3665
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.079

_vrn_publ_code_void_volume       56.6
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu Uani 0.12264(2) 0.14055(2) 0.23020(1) 1.000 0.0107(1) . .
O1 O Uani 0.20166(12) 0.34460(13) 0.23416(8) 1.000 0.0136(3) . .
O2 O Uani 0.05451(12) 0.39066(15) 0.10992(9) 1.000 0.0166(4) . .
O3 O Uani 0.19721(12) 0.55988(14) 0.16179(9) 1.000 0.0178(4) . .
O4 O Uani 0.07995(12) 0.18334(15) 0.34233(9) 1.000 0.0161(4) . .
O5 O Uani -0.06947(14) 0.31287(19) 0.25141(10) 1.000 0.0266(5) . .
O6 O Uani -0.04740(13) 0.30917(18) 0.39604(10) 1.000 0.0245(4) . .
N1 N Uani 0.18025(13) 0.06750(16) 0.12822(10) 1.000 0.0108(4) . .
N2 N Uani 0.01422(14) -0.04122(16) 0.19580(10) 1.000 0.0122(4) . .
N3 N Uani 0.14899(14) 0.43328(16) 0.16694(10) 1.000 0.0125(4) . .
N4 N Uani -0.01511(14) 0.27222(18) 0.32967(11) 1.000 0.0166(4) . .
C1 C Uani 0.27508(17) 0.12436(19) 0.10432(12) 1.000 0.0138(5) . .
C2 C Uani 0.31803(17) 0.0562(2) 0.03880(12) 1.000 0.0142(5) . .
C3 C Uani 0.26136(16) -0.07597(19) -0.00532(11) 1.000 0.0128(5) . .
C4 C Uani 0.16353(16) -0.13504(19) 0.02074(12) 1.000 0.0116(4) . .
C5 C Uani 0.12625(16) -0.06244(18) 0.08817(11) 1.000 0.0107(4) . .
C6 C Uani 0.30550(19) -0.1539(2) -0.07633(13) 1.000 0.0179(5) . .
C7 C Uani -0.07184(18) -0.0870(2) 0.23323(13) 1.000 0.0162(5) . .
C8 C Uani -0.14738(18) -0.2107(2) 0.20096(13) 1.000 0.0166(5) . .
C9 C Uani -0.13487(16) -0.2938(2) 0.12700(12) 1.000 0.0139(5) . .
C10 C Uani -0.04408(16) -0.24743(19) 0.08907(12) 1.000 0.0120(4) . .
C11 C Uani 0.02816(16) -0.12097(18) 0.12411(11) 1.000 0.0111(4) . .
C12 C Uani -0.21606(19) -0.4282(2) 0.08891(15) 1.000 0.0196(6) . .
H1 H Uiso 0.3099(19) 0.211(2) 0.1346(14) 1.000 0.012(5) . .
H2 H Uiso 0.3843(18) 0.097(2) 0.0236(13) 1.000 0.004(4) . .
H4 H Uiso 0.1267(18) -0.228(2) -0.0045(14) 1.000 0.012(5) . .
H6 H Uiso 0.240(2) -0.201(3) -0.1204(17) 1.000 0.032(7) . .
H6' H Uiso 0.362(2) -0.235(3) -0.0445(18) 1.000 0.037(7) . .
H6" H Uiso 0.349(2) -0.087(3) -0.1040(18) 1.000 0.035(7) . .
H7 H Uiso -0.078(2) -0.027(3) 0.2828(15) 1.000 0.020(6) . .
H8 H Uiso -0.203(2) -0.232(3) 0.2295(16) 1.000 0.023(6) . .
H10 H Uiso -0.0320(18) -0.299(2) 0.0429(14) 1.000 0.006(5) . .
H12 H Uiso -0.203(2) -0.469(3) 0.0334(18) 1.000 0.029(7) . .
H12' H Uiso -0.301(3) -0.402(3) 0.0754(19) 1.000 0.042(8) . .
H12" H Uiso -0.201(3) -0.510(4) 0.132(2) 1.000 0.052(9) . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.9909(12) . . yes
Cu O2 2.8255(13) . . yes
Cu O4 1.9714(14) . . yes
Cu O5 2.7666(17) . . yes
Cu N1 1.9858(15) . . yes
Cu N2 1.9897(15) . . yes
Cu O3 2.3532(14) . 2_545 yes
O1 N3 1.2950(19) . . yes
O2 N3 1.238(2) . . yes
O3 N3 1.2485(19) . . yes
O4 N4 1.306(2) . . yes
O5 N4 1.240(2) . . yes
O6 N4 1.232(2) . . yes
N1 C1 1.343(2) . . yes
N1 C5 1.352(2) . . yes
N2 C7 1.344(3) . . yes
N2 C11 1.358(2) . . yes
C1 C2 1.385(3) . . no
C2 C3 1.400(2) . . no
C3 C4 1.398(3) . . no
C3 C6 1.501(3) . . no
C4 C5 1.391(2) . . no
C5 C11 1.485(3) . . no
C7 C8 1.383(3) . . no
C8 C9 1.397(3) . . no
C9 C10 1.397(3) . . no
C9 C12 1.506(3) . . no
C10 C11 1.391(2) . . no
C1 H1 0.917(19) . . no
C2 H2 0.93(2) . . no
C4 H4 0.945(18) . . no
C6 H6 0.95(2) . . no
C6 H6' 0.99(3) . . no
C6 H6" 0.95(3) . . no
C7 H7 0.95(2) . . no
C8 H8 0.90(2) . . no
C10 H10 0.89(2) . . no
C12 H12 0.98(3) . . no
C12 H12' 0.96(3) . . no
C12 H12" 0.96(3) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu O2 50.59(5) . . . yes
O1 Cu O4 91.83(5) . . . yes
O1 Cu O5 83.22(5) . . . yes
O1 Cu N1 93.25(6) . . . yes
O1 Cu N2 164.72(6) . . . yes
O1 Cu O3 87.03(5) . . 2_545 yes
O2 Cu O4 109.94(5) . . . yes
O2 Cu O5 65.29(4) . . . yes
O2 Cu N1 79.46(5) . . . yes
O2 Cu N2 114.13(5) . . . yes
O2 Cu O3 135.61(4) . . 2_545 yes
O4 Cu O5 51.72(5) . . . yes
O4 Cu N1 170.49(6) . . . yes
O4 Cu N2 95.11(6) . . . yes
O3 Cu O4 79.93(5) 2_545 . . yes
O5 Cu N1 136.98(5) . . . yes
O5 Cu N2 90.42(6) . . . yes
O3 Cu O5 130.04(5) 2_545 . . yes
N1 Cu N2 81.92(6) . . . yes
O3 Cu N1 92.30(6) 2_545 . . yes
O3 Cu N2 107.58(5) 2_545 . . yes
Cu O1 N3 114.11(10) . . . yes
Cu O2 N3 75.35(9) . . . yes
Cu O3 N3 122.21(11) 2_555 . . yes
Cu O4 N4 113.12(11) . . . yes
Cu O5 N4 76.70(11) . . . yes
Cu N1 C1 125.84(12) . . . yes
Cu N1 C5 114.74(12) . . . yes
C1 N1 C5 118.90(15) . . . yes
Cu N2 C7 127.07(12) . . . yes
Cu N2 C11 114.38(12) . . . yes
C7 N2 C11 118.49(15) . . . yes
O1 N3 O2 119.87(14) . . . yes
O1 N3 O3 117.94(15) . . . yes
O2 N3 O3 122.18(15) . . . yes
O4 N4 O5 118.39(16) . . . yes
O4 N4 O6 118.20(16) . . . yes
O5 N4 O6 123.40(17) . . . yes
N1 C1 C2 122.28(16) . . . yes
C1 C2 C3 119.78(18) . . . no
C2 C3 C4 117.45(16) . . . no
C2 C3 C6 121.47(17) . . . no
C4 C3 C6 121.07(16) . . . no
C3 C4 C5 119.87(16) . . . no
N1 C5 C4 121.68(17) . . . yes
N1 C5 C11 114.39(15) . . . yes
C4 C5 C11 123.91(15) . . . no
N2 C7 C8 122.60(17) . . . yes
C7 C8 C9 119.78(19) . . . no
C8 C9 C10 117.51(17) . . . no
C8 C9 C12 121.61(18) . . . no
C10 C9 C12 120.88(17) . . . no
C9 C10 C11 119.92(16) . . . no
N2 C11 C5 114.41(14) . . . yes
N2 C11 C10 121.69(17) . . . yes
C5 C11 C10 123.90(15) . . . no
N1 C1 H1 115.5(14) . . . no
C2 C1 H1 122.2(14) . . . no
C1 C2 H2 120.9(11) . . . no
C3 C2 H2 119.3(11) . . . no
C3 C4 H4 119.8(13) . . . no
C5 C4 H4 120.2(13) . . . no
C3 C6 H6 110.9(15) . . . no
C3 C6 H6' 105.8(15) . . . no
C3 C6 H6" 112.8(16) . . . no
H6 C6 H6' 108(2) . . . no
H6 C6 H6" 111(2) . . . no
H6' C6 H6" 108(2) . . . no
N2 C7 H7 115.0(15) . . . no
C8 C7 H7 122.4(15) . . . no
C7 C8 H8 116.5(16) . . . no
C9 C8 H8 123.7(16) . . . no
C9 C10 H10 120.1(13) . . . no
C11 C10 H10 120.0(13) . . . no
C9 C12 H12 112.9(15) . . . no
C9 C12 H12' 111.8(16) . . . no
C9 C12 H12" 110(2) . . . no
H12 C12 H12' 108(2) . . . no
H12 C12 H12" 107(3) . . . no
H12' C12 H12" 107(3) . . . no

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
O2 Cu O1 N3 -1.64(10) . . . . no
O4 Cu O1 N3 -116.17(12) . . . . no
O5 Cu O1 N3 -65.07(12) . . . . no
N1 Cu O1 N3 71.87(12) . . . . no
O3 Cu O1 N3 164.02(12) 2_545 . . . no
O1 Cu O2 N3 1.62(10) . . . . no
O4 Cu O2 N3 76.91(11) . . . . no
O5 Cu O2 N3 103.74(10) . . . . no
N1 Cu O2 N3 -101.54(11) . . . . no
N2 Cu O2 N3 -177.65(10) . . . . no
O3 Cu O2 N3 -19.10(12) 2_545 . . . no
O1 Cu O4 N4 78.32(12) . . . . no
O2 Cu O4 N4 29.93(13) . . . . no
O5 Cu O4 N4 -1.56(10) . . . . no
N2 Cu O4 N4 -88.05(12) . . . . no
O3 Cu O4 N4 164.97(12) 2_545 . . . no
O1 Cu O5 N4 -96.19(11) . . . . no
O2 Cu O5 N4 -145.73(12) . . . . no
O4 Cu O5 N4 1.55(10) . . . . no
N1 Cu O5 N4 176.30(10) . . . . no
N2 Cu O5 N4 97.74(11) . . . . no
O3 Cu O5 N4 -15.87(13) 2_545 . . . no
O1 Cu N1 C1 21.34(15) . . . . no
O1 Cu N1 C5 -167.05(12) . . . . no
O2 Cu N1 C1 70.25(14) . . . . no
O2 Cu N1 C5 -118.15(13) . . . . no
O5 Cu N1 C1 104.90(15) . . . . no
O5 Cu N1 C5 -83.50(14) . . . . no
N2 Cu N1 C1 -173.24(15) . . . . no
N2 Cu N1 C5 -1.63(12) . . . . no
O3 Cu N1 C1 -65.81(15) 2_545 . . . no
O3 Cu N1 C5 105.80(12) 2_545 . . . no
O2 Cu N2 C7 -103.53(15) . . . . no
O2 Cu N2 C11 73.60(13) . . . . no
O4 Cu N2 C7 11.00(16) . . . . no
O4 Cu N2 C11 -171.87(12) . . . . no
O5 Cu N2 C7 -40.59(16) . . . . no
O5 Cu N2 C11 136.55(12) . . . . no
N1 Cu N2 C7 -178.10(16) . . . . no
N1 Cu N2 C11 -0.97(12) . . . . no
O3 Cu N2 C7 92.03(16) 2_545 . . . no
O3 Cu N2 C11 -90.83(12) 2_545 . . . no
O1 Cu O3 N3 -136.65(13) . . 2_545 2_545 no
O2 Cu O3 N3 -120.77(12) . . 2_545 2_545 no
O4 Cu O3 N3 130.96(14) . . 2_545 2_545 no
O5 Cu O3 N3 144.77(12) . . 2_545 2_545 no
N1 Cu O3 N3 -43.51(14) . . 2_545 2_545 no
N2 Cu O3 N3 38.74(14) . . 2_545 2_545 no
Cu O1 N3 O2 3.3(2) . . . . no
Cu O1 N3 O3 -175.95(12) . . . . no
Cu O2 N3 O1 -2.22(13) . . . . no
Cu O2 N3 O3 177.04(17) . . . . no
Cu O3 N3 O1 -0.4(2) 2_555 . . . no
Cu O3 N3 O2 -179.71(12) 2_555 . . . no
Cu O4 N4 O5 3.1(2) . . . . no
Cu O4 N4 O6 -178.14(13) . . . . no
Cu O5 N4 O4 -2.09(14) . . . . no
Cu O5 N4 O6 179.22(18) . . . . no
Cu N1 C1 C2 172.57(13) . . . . no
C5 N1 C1 C2 1.3(3) . . . . no
Cu N1 C5 C4 -174.66(13) . . . . no
Cu N1 C5 C11 3.73(19) . . . . no
C1 N1 C5 C4 -2.4(3) . . . . no
C1 N1 C5 C11 175.96(15) . . . . no
Cu N2 C7 C8 176.26(14) . . . . no
C11 N2 C7 C8 -0.8(3) . . . . no
Cu N2 C11 C5 3.17(19) . . . . no
Cu N2 C11 C10 -177.34(13) . . . . no
C7 N2 C11 C5 -179.43(16) . . . . no
C7 N2 C11 C10 0.1(2) . . . . no
N1 C1 C2 C3 0.5(3) . . . . no
C1 C2 C3 C4 -1.1(3) . . . . no
C1 C2 C3 C6 -179.64(17) . . . . no
C2 C3 C4 C5 0.0(3) . . . . no
C6 C3 C4 C5 178.55(16) . . . . no
C3 C4 C5 N1 1.8(3) . . . . no
C3 C4 C5 C11 -176.43(16) . . . . no
N1 C5 C11 N2 -4.6(2) . . . . no
N1 C5 C11 C10 175.96(16) . . . . no
C4 C5 C11 N2 173.78(16) . . . . no
C4 C5 C11 C10 -5.7(3) . . . . no
N2 C7 C8 C9 0.5(3) . . . . no
C7 C8 C9 C10 0.5(3) . . . . no
C7 C8 C9 C12 -179.29(18) . . . . no
C8 C9 C10 C11 -1.2(3) . . . . no
C12 C9 C10 C11 178.63(17) . . . . no
C9 C10 C11 N2 0.9(3) . . . . no
C9 C10 C11 C5 -179.63(16) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu O2 2.8255(13) . . no
Cu O3 3.9712(13) . . no
Cu O5 2.7666(17) . . no
Cu O6 3.9356(16) . . no
Cu O1 3.2229(13) . 2_545 no
O1 O2 2.1920(19) . . no
O1 O4 2.8462(19) . . no
O1 O5 3.212(2) . . no
O1 N1 2.8907(18) . . no
O1 C1 3.071(2) . . no
O1 N1 2.9087(19) . 2_555 no
O1 Cu 3.2229(13) . 2_555 no
O1 O3 3.0025(17) . 2_545 no
O1 C5 2.989(2) . 2_555 no
O1 C11 3.245(2) . 2_555 no
O2 O5 3.017(2) . . no
O2 O1 2.1920(19) . . no
O2 C12 3.414(3) . 1_565 no
O2 N1 3.142(2) . . no
O2 C10 3.338(2) . 1_565 no
O2 C10 3.292(2) . 3_555 no
O3 C4 3.391(2) . 1_565 no
O3 O4 2.793(2) . 2_555 no
O3 N1 3.140(2) . 2_555 no
O3 Cu 3.9712(13) . . no
O3 O1 3.0025(17) . 2_555 no
O3 C10 3.152(2) . 1_565 no
O3 C11 3.346(2) . 1_565 no
O4 O5 2.187(2) . . no
O4 C3 3.375(2) . 2_555 no
O4 N2 2.923(2) . . no
O4 O1 2.8462(19) . . no
O4 O3 2.793(2) . 2_545 no
O4 C7 3.118(2) . . no
O5 O4 2.187(2) . . no
O5 O1 3.212(2) . . no
O5 O2 3.017(2) . . no
O6 C2 3.322(2) . 2_555 no
O6 Cu 3.9356(16) . . no
O6 C8 3.387(3) . 2_455 no
O6 C6 3.324(3) . 2_555 no
O6 C2 3.262(2) . 4_455 no
O6 C3 3.375(2) . 2_555 no
O1 H1 2.53(2) . . no
O2 H10 2.44(2) . 3_555 no
O2 H4 2.65(2) . 3_555 no
O4 H7 2.55(2) . . no
O5 H6 2.56(2) . 3_555 no
O5 H8 2.74(2) . 2_455 no
O5 H12" 2.54(3) . 1_565 no
O6 H6' 2.66(3) . 2_555 no
O6 H12' 2.66(3) . 2_455 no
O6 H2 2.47(2) . 4_455 no
O6 H6" 2.70(3) . 4_455 no
N1 O1 2.8907(18) . . no
N1 O2 3.142(2) . . no
N1 N2 2.606(2) . . no
N1 N3 3.286(2) . . no
N1 C11 2.385(2) . . no
N1 O1 2.9087(19) . 2_545 no
N1 O3 3.140(2) . 2_545 no
N2 O4 2.923(2) . . no
N2 N1 2.606(2) . . no
N2 C5 2.390(2) . . no
N3 C1 3.335(2) . . no
N3 H1 2.82(2) . . no
N4 H7 2.75(3) . . no
C1 N3 3.335(2) . . no
C1 C10 3.533(3) . 3_555 no
C2 O6 3.322(2) . 2_545 no
C2 C9 3.484(3) . 3_555 no
C2 C10 3.597(3) . 3_555 no
C2 O6 3.262(2) . 4_554 no
C3 O4 3.375(2) . 2_545 no
C3 O6 3.375(2) . 2_545 no
C4 O3 3.391(2) . 1_545 no
C4 C11 3.459(2) . 3_555 no
C5 C5 3.520(2) . 3_555 no
C5 O1 2.989(2) . 2_545 no
C6 O6 3.324(3) . 2_545 no
C8 O6 3.387(3) . 2_445 no
C9 C2 3.484(3) . 3_555 no
C10 O2 3.338(2) . 1_545 no
C10 O2 3.292(2) . 3_555 no
C10 O3 3.152(2) . 1_545 no
C10 C2 3.597(3) . 3_555 no
C10 C1 3.533(3) . 3_555 no
C11 C4 3.459(2) . 3_555 no
C11 O3 3.346(2) . 1_545 no
C11 O1 3.245(2) . 2_545 no
C12 O2 3.414(3) . 1_545 no
C4 H10 2.77(2) . . no
C10 H4 2.76(2) . . no
H1 O1 2.53(2) . . no
H1 N3 2.82(2) . . no
H2 H6" 2.48(3) . . no
H2 O6 2.47(2) . 4_554 no
H4 C10 2.76(2) . . no
H4 H6 2.52(3) . . no
H4 H10 2.24(3) . . no
H4 O2 2.65(2) . 3_555 no
H6 H4 2.52(3) . . no
H6 O5 2.56(3) . 3_555 no
H6 H12" 2.56(4) . 3_545 no
H6' O6 2.66(3) . 2_545 no
H6" H2 2.48(3) . . no
H6" O6 2.70(3) . 4_554 no
H7 O4 2.55(2) . . no
H7 N4 2.75(3) . . no
H8 O5 2.74(2) . 2_445 no
H10 C4 2.77(2) . . no
H10 H4 2.24(3) . . no
H10 H12 2.43(3) . . no
H10 O2 2.44(2) . 3_555 no
H12 H10 2.43(3) . . no
H12' O6 2.66(3) . 2_445 no
H12" O5 2.54(3) . 1_545 no
H12" H6 2.56(4) . 3_545 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 O1 0.917(19) 2.53(2) 3.071(2) 118.2(17) . yes
C2 H2 O6 0.93(2) 2.47(2) 3.262(2) 143.5(16) 4_554 yes
C6 H6 O5 0.95(2) 2.56(3) 3.507(3) 174.3(19) 3_555 yes
C7 H7 O4 0.95(2) 2.55(2) 3.118(2) 118.4(18) . yes
C10 H10 O2 0.89(2) 2.44(2) 3.292(2) 161.6(18) 3_555 yes
C12 H12" O5 0.96(3) 2.54(3) 3.432(3) 155(3) 1_545 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END of Crystallographic Information File

_database_code_depnum_ccdc_archive 'CCDC 960057'
