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

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

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1031142'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H57 Cu N5 O11'
_chemical_formula_sum            'C37 H57 Cu N5 O11'
_chemical_formula_weight         811.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRIGONAL
_symmetry_space_group_name_H-M   'R -3'

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

_cell_length_a                   18.9990(8)
_cell_length_b                   18.9990(8)
_cell_length_c                   37.0950(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11596.0(9)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5573
_cell_measurement_theta_min      3.2885
_cell_measurement_theta_max      29.1827

_exptl_crystal_description       hexagon
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3879
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8949
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24145
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4705
_reflns_number_gt                3319
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.

The distance of Cu1...H2A was restrained to 2.3+-0.01 Å.
;

_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)+(0.1047P)²+0.0000P] 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         4705
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.001
_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 1.0000 0.0460(2) Uani 1 2 d SD . .
C1 C 0.77636(17) 0.16626(17) 0.87084(7) 0.0488(7) Uani 1 1 d . . .
C2 C 0.70511(17) 0.12423(17) 0.89022(7) 0.0459(7) Uani 1 1 d . . .
H2 H 0.6604 0.0800 0.8798 0.055 Uiso 1 1 calc R . .
C3 C 0.69956(16) 0.14709(16) 0.92493(7) 0.0420(6) Uani 1 1 d . . .
C4 C 0.76560(16) 0.21548(16) 0.93904(7) 0.0442(7) Uani 1 1 d . . .
H4 H 0.7619 0.2328 0.9621 0.053 Uiso 1 1 calc R . .
C5 C 0.83752(16) 0.25920(17) 0.91973(7) 0.0450(7) Uani 1 1 d . . .
C6 C 0.84202(18) 0.23225(18) 0.88615(8) 0.0523(8) Uani 1 1 d . . .
H6 H 0.8906 0.2591 0.8734 0.063 Uiso 1 1 calc R . .
C7 C 0.7832(2) 0.14632(19) 0.83259(8) 0.0549(8) Uani 1 1 d . . .
C8 C 0.61986(17) 0.10266(17) 0.94528(7) 0.0446(7) Uani 1 1 d . . .
H8A H 0.6127 0.1428 0.9584 0.054 Uiso 1 1 calc R . .
H8B H 0.5764 0.0781 0.9277 0.054 Uiso 1 1 calc R . .
C9 C 0.90701(17) 0.33704(17) 0.93438(7) 0.0439(7) Uani 1 1 d . . .
C10 C 0.4006(2) -0.1642(2) 0.90686(8) 0.0638(9) Uani 1 1 d . . .
H10A H 0.4060 -0.1199 0.8923 0.096 Uiso 1 1 calc R . .
H10B H 0.3448 -0.1977 0.9139 0.096 Uiso 1 1 calc R . .
H10C H 0.4176 -0.1960 0.8932 0.096 Uiso 1 1 calc R . .
C11 C 0.4465(2) -0.19944(18) 0.96342(9) 0.0634(9) Uani 1 1 d . . .
H11A H 0.3913 -0.2322 0.9714 0.095 Uiso 1 1 calc R . .
H11B H 0.4817 -0.1778 0.9840 0.095 Uiso 1 1 calc R . .
H11C H 0.4619 -0.2322 0.9495 0.095 Uiso 1 1 calc R . .
C12 C 0.4538(2) -0.13058(16) 0.94054(7) 0.0500(7) Uani 1 1 d . . .
C13 C 0.54155(19) -0.07654(18) 0.92740(8) 0.0535(8) Uani 1 1 d . . .
H13A H 0.5555 -0.1096 0.9124 0.064 Uiso 1 1 calc R . .
H13B H 0.5427 -0.0346 0.9121 0.064 Uiso 1 1 calc R . .
C14 C 0.60715(19) -0.03555(17) 0.95533(8) 0.0521(8) Uani 1 1 d . . .
H14 H 0.5910 -0.0748 0.9751 0.063 Uiso 1 1 calc R . .
C15 C 0.6881(2) -0.0234(2) 0.94258(11) 0.0775(11) Uani 1 1 d . . .
H15A H 0.7279 0.0026 0.9612 0.116 Uiso 1 1 calc R . .
H15B H 0.7049 0.0102 0.9214 0.116 Uiso 1 1 calc R . .
H15C H 0.6828 -0.0751 0.9370 0.116 Uiso 1 1 calc R . .
C16 C 0.66964(18) 0.07120(18) 1.00057(8) 0.0511(7) Uani 1 1 d . . .
H16A H 0.7234 0.1028 0.9901 0.061 Uiso 1 1 calc R . .
H16B H 0.6683 0.0268 1.0140 0.061 Uiso 1 1 calc R . .
C17 C 0.65498(18) 0.12369(18) 1.02567(8) 0.0536(8) Uani 1 1 d . . .
H17A H 0.6922 0.1395 1.0459 0.064 Uiso 1 1 calc R . .
H17B H 0.6644 0.1726 1.0133 0.064 Uiso 1 1 calc R . .
N1 N 0.60900(13) 0.03768(13) 0.97148(6) 0.0434(6) Uani 1 1 d . . .
O1 O 0.72130(13) 0.08010(15) 0.82108(6) 0.0711(7) Uani 1 1 d . . .
H1 H 0.7288 0.0724 0.8000 0.107 Uiso 1 1 calc R . .
O2 O 0.84088(17) 0.18622(17) 0.81431(7) 0.1003(11) Uani 1 1 d . . .
O3 O 0.96823(12) 0.37664(13) 0.91501(5) 0.0577(6) Uani 1 1 d . . .
O4 O 0.89992(12) 0.35882(12) 0.96514(5) 0.0545(5) Uani 1 1 d . . .
N2 N 0.56995(15) 0.07837(13) 1.03885(6) 0.0435(6) Uani 1 1 d . . .
H2A H 0.5648(18) 0.044(2) 1.0544(5) 0.065 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 2.020(2) . ?
Cu1 N2 2.020(2) 10_657 ?
Cu1 N1 2.107(2) 10_657 ?
Cu1 N1 2.107(2) . ?
C1 C6 1.374(4) . ?
C1 C2 1.381(4) . ?
C1 C7 1.491(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 C8 1.516(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(4) . ?
C5 C9 1.508(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.185(4) . ?
C7 O1 1.292(4) . ?
C8 N1 1.502(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O4 1.244(3) . ?
C9 O3 1.249(3) . ?
C10 C12 1.531(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.507(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.490(4) 10_657 ?
C12 C13 1.536(4) . ?
C13 C14 1.504(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N1 1.499(4) . ?
C14 C15 1.511(5) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.471(4) . ?
C16 C17 1.489(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.483(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O1 H1 0.8200 . ?
N2 C12 1.490(4) 10_657 ?
N2 H2A 0.84(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 180 . 10_657 ?
N2 Cu1 N1 93.72(9) . 10_657 ?
N2 Cu1 N1 86.28(9) 10_657 10_657 ?
N2 Cu1 N1 86.28(9) . . ?
N2 Cu1 N1 93.72(9) 10_657 . ?
N1 Cu1 N1 180 10_657 . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 118.1(3) . . ?
C2 C1 C7 122.2(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 C8 120.1(2) . . ?
C4 C3 C8 121.3(2) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C9 120.6(3) . . ?
C4 C5 C9 121.1(2) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O2 C7 O1 122.3(3) . . ?
O2 C7 C1 123.5(3) . . ?
O1 C7 C1 114.2(3) . . ?
N1 C8 C3 117.9(2) . . ?
N1 C8 H8A 107.8 . . ?
C3 C8 H8A 107.8 . . ?
N1 C8 H8B 107.8 . . ?
C3 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
O4 C9 O3 123.4(3) . . ?
O4 C9 C5 118.0(3) . . ?
O3 C9 C5 118.6(2) . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C11 111.2(2) 10_657 . ?
N2 C12 C10 109.9(3) 10_657 . ?
C11 C12 C10 110.0(3) . . ?
N2 C12 C13 107.8(2) 10_657 . ?
C11 C12 C13 110.9(3) . . ?
C10 C12 C13 106.8(3) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 H13A 107.8 . . ?
C12 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
C12 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
N1 C14 C13 112.6(2) . . ?
N1 C14 C15 115.6(3) . . ?
C13 C14 C15 112.3(3) . . ?
N1 C14 H14 105.0 . . ?
C13 C14 H14 105.0 . . ?
C15 C14 H14 105.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 112.4(3) . . ?
N1 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 C16 109.4(2) . . ?
N2 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C16 N1 C14 110.2(2) . . ?
C16 N1 C8 111.3(2) . . ?
C14 N1 C8 115.7(2) . . ?
C16 N1 Cu1 101.71(16) . . ?
C14 N1 Cu1 108.81(16) . . ?
C8 N1 Cu1 108.18(16) . . ?
C7 O1 H1 109.5 . . ?
C17 N2 C12 112.8(2) . 10_657 ?
C17 N2 Cu1 108.47(17) . . ?
C12 N2 Cu1 123.39(19) 10_657 . ?
C17 N2 H2A 110(2) . . ?
C12 N2 H2A 102.1(19) 10_657 . ?
Cu1 N2 H2A 98.0(13) . . ?

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
C6 C1 C2 C3 -0.9(5) . . . . ?
C7 C1 C2 C3 -176.4(3) . . . . ?
C1 C2 C3 C4 3.3(4) . . . . ?
C1 C2 C3 C8 177.3(3) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C8 C3 C4 C5 -176.4(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C9 175.6(3) . . . . ?
C4 C5 C6 C1 3.3(5) . . . . ?
C9 C5 C6 C1 -173.2(3) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C7 C1 C6 C5 173.2(3) . . . . ?
C6 C1 C7 O2 -3.2(5) . . . . ?
C2 C1 C7 O2 172.4(4) . . . . ?
C6 C1 C7 O1 175.1(3) . . . . ?
C2 C1 C7 O1 -9.3(5) . . . . ?
C2 C3 C8 N1 98.3(3) . . . . ?
C4 C3 C8 N1 -87.8(3) . . . . ?
C6 C5 C9 O4 -179.9(3) . . . . ?
C4 C5 C9 O4 3.8(4) . . . . ?
C6 C5 C9 O3 0.8(4) . . . . ?
C4 C5 C9 O3 -175.5(3) . . . . ?
N2 C12 C13 C14 62.1(3) 10_657 . . . ?
C11 C12 C13 C14 -59.9(3) . . . . ?
C10 C12 C13 C14 -179.9(3) . . . . ?
C12 C13 C14 N1 -77.8(3) . . . . ?
C12 C13 C14 C15 149.6(3) . . . . ?
N1 C16 C17 N2 53.0(3) . . . . ?
C17 C16 N1 C14 -159.9(2) . . . . ?
C17 C16 N1 C8 70.4(3) . . . . ?
C17 C16 N1 Cu1 -44.6(3) . . . . ?
C13 C14 N1 C16 175.4(2) . . . . ?
C15 C14 N1 C16 -53.6(3) . . . . ?
C13 C14 N1 C8 -57.3(3) . . . . ?
C15 C14 N1 C8 73.7(3) . . . . ?
C13 C14 N1 Cu1 64.7(3) . . . . ?
C15 C14 N1 Cu1 -164.3(2) . . . . ?
C3 C8 N1 C16 61.4(3) . . . . ?
C3 C8 N1 C14 -65.3(3) . . . . ?
C3 C8 N1 Cu1 172.33(19) . . . . ?
N2 Cu1 N1 C16 20.80(18) . . . . ?
N2 Cu1 N1 C16 -159.20(18) 10_657 . . . ?
N1 Cu1 N1 C16 -52(100) 10_657 . . . ?
N2 Cu1 N1 C14 137.06(18) . . . . ?
N2 Cu1 N1 C14 -42.94(18) 10_657 . . . ?
N1 Cu1 N1 C14 64(100) 10_657 . . . ?
N2 Cu1 N1 C8 -96.46(17) . . . . ?
N2 Cu1 N1 C8 83.54(17) 10_657 . . . ?
N1 Cu1 N1 C8 -169(100) 10_657 . . . ?
C16 C17 N2 C12 -170.9(2) . . . 10_657 ?
C16 C17 N2 Cu1 -30.6(3) . . . . ?
N2 Cu1 N2 C17 12(92) 10_657 . . . ?
N1 Cu1 N2 C17 -174.91(19) 10_657 . . . ?
N1 Cu1 N2 C17 5.09(19) . . . . ?
N2 Cu1 N2 C12 147(92) 10_657 . . 10_657 ?
N1 Cu1 N2 C12 -39.8(2) 10_657 . . 10_657 ?
N1 Cu1 N2 C12 140.2(2) . . . 10_657 ?

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
O1 H1 O3 0.82 1.84 2.582(3) 150.6 17_556
N2 H2A O3 0.84(3) 2.08(3) 2.887(3) 160(3) 12_547
N2 H2A O4 0.84(3) 2.64(3) 3.156(3) 120.6(16) 12_547

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.066
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.036 -0.021 -0.001 4508 472 ' '
2 0.000 0.000 0.500 276 31 ' '
3 0.333 0.667 0.167 276 31 ' '
4 0.667 0.333 0.833 276 31 ' '
_platon_squeeze_details          
;
Half N,N-dimethylformamide and one water were removed from the 
asymmetric unit by the SQUEEZE process.
;
####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1031143'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H52 Cu N4 O11'
_chemical_formula_sum            'C34 H52 Cu N4 O11'
_chemical_formula_weight         756.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.6510(10)
_cell_length_b                   15.7906(12)
_cell_length_c                   12.8901(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.055(9)
_cell_angle_gamma                90.00
_cell_volume                     1963.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1105
_cell_measurement_theta_min      2.9714
_cell_measurement_theta_max      29.1674

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_T_max  0.9080
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7288
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3588
_reflns_number_gt                1779
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.

The distances of N1...H1 and Cu1...H1 were restrained to 0.9+-0.01 Å 
and 2.3+-0.01 Å, respectively. 
;

_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)+(0.0100P)²+8.0000P] 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         3588
_refine_ls_number_parameters     217
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1154
_refine_ls_wR_factor_ref         0.2404
_refine_ls_wR_factor_gt          0.2231
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003

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 1.0000 0.0000 0.0000 0.0658(5) Uani 1 2 d SD . .
C1 C 1.1332(16) 0.1630(7) -0.0005(9) 0.130(5) Uani 1 1 d . . .
H1A H 1.2181 0.1560 0.0412 0.156 Uiso 1 1 calc R . .
H1B H 1.1404 0.2146 -0.0407 0.156 Uiso 1 1 calc R . .
C2 C 1.0098(13) 0.1683(7) 0.0693(10) 0.112(4) Uani 1 1 d . . .
H2A H 1.0257 0.2120 0.1212 0.135 Uiso 1 1 calc R . .
H2B H 0.9269 0.1829 0.0284 0.135 Uiso 1 1 calc R . .
C3 C 0.8395(14) 0.0869(7) 0.1517(8) 0.104(4) Uani 1 1 d . . .
H3 H 0.7825 0.0886 0.0873 0.124 Uiso 1 1 calc R . .
C4 C 0.7927(15) 0.1642(7) 0.2176(9) 0.145(5) Uani 1 1 d . . .
H4A H 0.8169 0.2159 0.1833 0.218 Uiso 1 1 calc R . .
H4B H 0.8384 0.1622 0.2849 0.218 Uiso 1 1 calc R . .
H4C H 0.6942 0.1621 0.2249 0.218 Uiso 1 1 calc R . .
C5 C 0.8062(14) 0.0026(8) 0.2037(7) 0.119(4) Uani 1 1 d . . .
H5A H 0.7330 0.0118 0.2521 0.143 Uiso 1 1 calc R . .
H5B H 0.8877 -0.0163 0.2434 0.143 Uiso 1 1 calc R . .
C6 C 0.7593(13) -0.0704(7) 0.1253(8) 0.093(3) Uani 1 1 d . . .
C7 C 0.6432(12) -0.0451(9) 0.0604(10) 0.164(7) Uani 1 1 d . . .
H7A H 0.6694 0.0018 0.0178 0.246 Uiso 1 1 calc R . .
H7B H 0.5683 -0.0283 0.1028 0.246 Uiso 1 1 calc R . .
H7C H 0.6141 -0.0916 0.0169 0.246 Uiso 1 1 calc R . .
C8 C 0.7197(13) -0.1450(7) 0.1942(9) 0.127(4) Uani 1 1 d . . .
H8A H 0.7970 -0.1595 0.2398 0.191 Uiso 1 1 calc R . .
H8B H 0.6954 -0.1929 0.1513 0.191 Uiso 1 1 calc R . .
H8C H 0.6420 -0.1295 0.2345 0.191 Uiso 1 1 calc R . .
C9 C 1.0933(10) 0.0689(7) 0.1977(8) 0.096(3) Uani 1 1 d . . .
H9A H 1.1829 0.0629 0.1667 0.115 Uiso 1 1 calc R . .
H9B H 1.0702 0.0151 0.2292 0.115 Uiso 1 1 calc R . .
C10 C 0.9851(17) 0.1717(12) 0.5496(11) 0.142(6) Uani 1 1 d . . .
C11 C 1.2990(14) 0.3469(9) 0.3475(8) 0.127(5) Uani 1 1 d . . .
C12 C 1.1027(12) 0.1408(7) 0.2857(9) 0.107(4) Uani 1 1 d . . .
C13 C 1.0414(12) 0.1269(7) 0.3790(8) 0.106(4) Uani 1 1 d . . .
H13 H 0.9939 0.0768 0.3908 0.128 Uiso 1 1 calc R . .
C14 C 1.0518(11) 0.1893(7) 0.4554(7) 0.091(3) Uani 1 1 d . . .
C15 C 1.1317(9) 0.2598(6) 0.4419(6) 0.077(3) Uani 1 1 d . . .
H15 H 1.1386 0.2997 0.4948 0.093 Uiso 1 1 calc R . .
C16 C 1.2010(10) 0.2733(7) 0.3537(7) 0.093(3) Uani 1 1 d . . .
C17 C 1.1878(11) 0.2131(8) 0.2748(8) 0.112(4) Uani 1 1 d . . .
H17 H 1.2356 0.2205 0.2141 0.135 Uiso 1 1 calc R . .
N2 N 0.9911(11) 0.0891(5) 0.1185(6) 0.093(3) Uani 1 1 d . . .
O1 O 1.2913(8) 0.4069(5) 0.4091(5) 0.112(3) Uani 1 1 d . . .
O2 O 1.3998(10) 0.3385(7) 0.2865(6) 0.172(5) Uani 1 1 d . . .
O3 O 0.9829(8) 0.2275(6) 0.6154(6) 0.116(3) Uani 1 1 d . . .
H3A H 0.9418 0.2104 0.6659 0.175 Uiso 1 1 calc R . .
O4 O 0.9362(18) 0.1077(10) 0.5694(8) 0.288(10) Uani 1 1 d . . .
N1 N 1.1111(8) 0.0840(5) -0.0761(6) 0.083(2) Uani 1 1 d D . .
H1 H 1.048(4) 0.097(5) -0.127(5) 0.125 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.986(8) 3_755 ?
Cu1 N1 1.986(8) . ?
Cu1 N2 2.081(8) 3_755 ?
Cu1 N2 2.081(8) . ?
C1 C2 1.521(15) . ?
C1 N1 1.592(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.417(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.530(14) . ?
C3 N2 1.539(13) . ?
C3 C4 1.563(13) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.588(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.439(12) 3_755 ?
C6 C7 1.431(13) . ?
C6 C8 1.531(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.429(11) . ?
C9 C12 1.605(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O4 1.147(15) . ?
C10 O3 1.223(15) . ?
C10 C14 1.423(15) . ?
C11 O1 1.239(11) . ?
C11 O2 1.280(12) . ?
C11 C16 1.502(14) . ?
C12 C13 1.376(14) . ?
C12 C17 1.417(14) . ?
C13 C14 1.395(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(12) . ?
C15 C16 1.357(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(11) . ?
C17 H17 0.9300 . ?
O3 H3A 0.8200 . ?
N1 C6 1.439(12) 3_755 ?
N1 H1 0.903(10) . ?

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 Cu1 N1 180 3_755 . ?
N1 Cu1 N2 87.1(4) 3_755 3_755 ?
N1 Cu1 N2 93.0(4) . 3_755 ?
N1 Cu1 N2 92.9(4) 3_755 . ?
N1 Cu1 N2 87.0(4) . . ?
N2 Cu1 N2 180 3_755 . ?
C2 C1 N1 108.3(9) . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 109.3(10) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C5 C3 N2 110.9(9) . . ?
C5 C3 C4 111.9(10) . . ?
N2 C3 C4 115.4(10) . . ?
C5 C3 H3 105.9 . . ?
N2 C3 H3 105.9 . . ?
C4 C3 H3 105.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 114.4(8) . . ?
C3 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C3 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 C7 117.3(10) 3_755 . ?
N1 C6 C8 112.3(9) 3_755 . ?
C7 C6 C8 110.4(10) . . ?
N1 C6 C5 99.0(9) 3_755 . ?
C7 C6 C5 111.6(11) . . ?
C8 C6 C5 105.1(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C12 111.5(9) . . ?
N2 C9 H9A 109.3 . . ?
C12 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C12 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O4 C10 O3 117.6(15) . . ?
O4 C10 C14 124.4(16) . . ?
O3 C10 C14 118.0(14) . . ?
O1 C11 O2 122.5(11) . . ?
O1 C11 C16 120.3(10) . . ?
O2 C11 C16 116.5(10) . . ?
C13 C12 C17 118.9(9) . . ?
C13 C12 C9 119.4(10) . . ?
C17 C12 C9 121.2(10) . . ?
C12 C13 C14 118.9(10) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 120.7(9) . . ?
C13 C14 C10 116.2(11) . . ?
C15 C14 C10 122.9(10) . . ?
C16 C15 C14 122.1(8) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.9(9) . . ?
C15 C16 C11 119.8(8) . . ?
C17 C16 C11 122.0(9) . . ?
C16 C17 C12 121.0(9) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C9 N2 C2 114.9(9) . . ?
C9 N2 C3 115.8(8) . . ?
C2 N2 C3 106.3(10) . . ?
C9 N2 Cu1 109.1(7) . . ?
C2 N2 Cu1 105.0(6) . . ?
C3 N2 Cu1 104.7(6) . . ?
C10 O3 H3A 109.5 . . ?
C6 N1 C1 106.7(9) 3_755 . ?
C6 N1 Cu1 127.7(7) 3_755 . ?
C1 N1 Cu1 106.5(7) . . ?
C6 N1 H1 107(5) 3_755 . ?
C1 N1 H1 110(7) . . ?
Cu1 N1 H1 98.3(10) . . ?

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 C1 C2 N2 53.1(13) . . . . ?
N2 C3 C5 C6 -86.3(12) . . . . ?
C4 C3 C5 C6 143.3(11) . . . . ?
C3 C5 C6 N1 68.7(12) . . . 3_755 ?
C3 C5 C6 C7 -55.5(14) . . . . ?
C3 C5 C6 C8 -175.2(10) . . . . ?
N2 C9 C12 C13 102.3(13) . . . . ?
N2 C9 C12 C17 -86.2(13) . . . . ?
C17 C12 C13 C14 7.4(19) . . . . ?
C9 C12 C13 C14 179.1(10) . . . . ?
C12 C13 C14 C15 -5.8(18) . . . . ?
C12 C13 C14 C10 179.3(13) . . . . ?
O4 C10 C14 C13 8(3) . . . . ?
O3 C10 C14 C13 -174.5(14) . . . . ?
O4 C10 C14 C15 -167.1(19) . . . . ?
O3 C10 C14 C15 11(2) . . . . ?
C13 C14 C15 C16 1.6(17) . . . . ?
C10 C14 C15 C16 176.2(13) . . . . ?
C14 C15 C16 C17 0.7(17) . . . . ?
C14 C15 C16 C11 -173.5(11) . . . . ?
O1 C11 C16 C15 -19(2) . . . . ?
O2 C11 C16 C15 152.0(12) . . . . ?
O1 C11 C16 C17 167.3(12) . . . . ?
O2 C11 C16 C17 -22(2) . . . . ?
C15 C16 C17 C12 1.1(18) . . . . ?
C11 C16 C17 C12 175.1(12) . . . . ?
C13 C12 C17 C16 -5.2(19) . . . . ?
C9 C12 C17 C16 -176.8(10) . . . . ?
C12 C9 N2 C2 56.4(13) . . . . ?
C12 C9 N2 C3 -68.3(11) . . . . ?
C12 C9 N2 Cu1 174.0(7) . . . . ?
C1 C2 N2 C9 72.0(12) . . . . ?
C1 C2 N2 C3 -158.5(9) . . . . ?
C1 C2 N2 Cu1 -47.9(10) . . . . ?
C5 C3 N2 C9 -52.5(11) . . . . ?
C4 C3 N2 C9 76.1(12) . . . . ?
C5 C3 N2 C2 178.5(8) . . . . ?
C4 C3 N2 C2 -52.9(11) . . . . ?
C5 C3 N2 Cu1 67.7(8) . . . . ?
C4 C3 N2 Cu1 -163.7(8) . . . . ?
N1 Cu1 N2 C9 81.0(7) 3_755 . . . ?
N1 Cu1 N2 C9 -99.0(7) . . . . ?
N2 Cu1 N2 C9 -17(100) 3_755 . . . ?
N1 Cu1 N2 C2 -155.3(8) 3_755 . . . ?
N1 Cu1 N2 C2 24.7(8) . . . . ?
N2 Cu1 N2 C2 107(100) 3_755 . . . ?
N1 Cu1 N2 C3 -43.6(6) 3_755 . . . ?
N1 Cu1 N2 C3 136.4(6) . . . . ?
N2 Cu1 N2 C3 -142(100) 3_755 . . . ?
C2 C1 N1 C6 -168.4(10) . . . 3_755 ?
C2 C1 N1 Cu1 -29.4(11) . . . . ?
N1 Cu1 N1 C6 144(24) 3_755 . . 3_755 ?
N2 Cu1 N1 C6 -49.3(8) 3_755 . . 3_755 ?
N2 Cu1 N1 C6 130.7(8) . . . 3_755 ?
N1 Cu1 N1 C1 17(24) 3_755 . . . ?
N2 Cu1 N1 C1 -176.7(7) 3_755 . . . ?
N2 Cu1 N1 C1 3.3(7) . . . . ?

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
O3 H3A O2 0.82 1.80 2.593(11) 163.6 4_566

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        12.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.097
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.000 258 27 ' '
2 0.500 0.000 0.500 258 27 ' '
_platon_squeeze_details          
;
One and a half free water molecules were removed from the 
asymmetric unit by the SQUEEZE process.
;

#=========================END
