# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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#######################################################################

data_110523b
_database_code_depnum_ccdc_archive 'CCDC 996599'
_audit_update_record             
;
2015-03-28 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H20 Cu N4 O7'
_chemical_formula_weight         455.91

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3950(8)
_cell_length_b                   10.7830(11)
_cell_length_c                   12.3600(14)
_cell_angle_alpha                102.2790(10)
_cell_angle_beta                 90.4280(10)
_cell_angle_gamma                106.080(2)
_cell_volume                     923.05(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1054
_cell_measurement_theta_min      2.874
_cell_measurement_theta_max      20.616

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             470
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.234
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3131
_diffrn_reflns_av_unetI/netI     0.1782
_diffrn_reflns_v_R_equivalents   ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             3131
_reflns_number_gt                2274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+15.7417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3131
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1210
_refine_ls_wR_factor_ref         0.3250
_refine_ls_wR_factor_gt          0.2882
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.3511(2) 0.62507(14) 0.77927(10) 0.0229(5) Uani 1 1 d . . . . .
N1 N 0.3761(14) 0.7466(10) 0.9270(8) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.2849(14) 0.5202(10) 0.6232(8) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.5431(15) 0.7476(10) 0.6993(8) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.7396(18) 0.0321(13) 0.2157(12) 0.050(3) Uani 1 1 d . . . . .
O1 O 0.0917(13) 0.5558(10) 0.8163(7) 0.043(3) Uani 1 1 d . . . . .
O2 O -0.1184(12) 0.6034(9) 0.9325(7) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.5168(13) 0.5102(9) 0.8361(8) 0.041(2) Uani 1 1 d . . . . .
H3I H 0.6292 0.5398 0.8653 0.049 Uiso 1 1 d R U . . .
H3J H 0.4607 0.4431 0.8611 0.049 Uiso 1 1 d R U . . .
O4 O 0.8079(18) 0.1488(12) 0.2640(11) 0.070(4) Uani 1 1 d . . . . .
O5 O 0.642(2) 0.0047(12) 0.1301(11) 0.081(4) Uani 1 1 d . . . . .
O6 O 0.776(2) -0.0595(14) 0.2478(12) 0.083(4) Uani 1 1 d . . . . .
O7 O 0.6584(13) 0.7061(10) 0.0813(8) 0.042(2) Uani 1 1 d . . . . .
H7C H 0.7414 0.6848 0.0400 0.050 Uiso 1 1 d R U . . .
H7D H 0.7104 0.7782 0.1277 0.050 Uiso 1 1 d R U . . .
C1 C 0.0466(17) 0.6167(13) 0.9058(10) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.200(4) 0.737(3) 0.971(2) 0.039(6) Uani 0.55(3) 1 d . . P A 1
H2 H 0.1648 0.8130 0.9541 0.046 Uiso 0.55(3) 1 calc R U P A 1
C2' C 0.212(5) 0.676(4) 0.986(3) 0.039(6) Uani 0.45(3) 1 d . . P A 2
H2' H 0.2476 0.6011 1.0041 0.046 Uiso 0.45(3) 1 calc R U P A 2
C3 C 0.187(3) 0.754(2) 1.0889(12) 0.073(6) Uani 1 1 d . . . . .
H3A H 0.0587 0.7449 1.1064 0.110 Uiso 0.55(3) 1 calc R U P A 1
H3B H 0.2303 0.6874 1.1135 0.110 Uiso 0.55(3) 1 calc R U P A 1
H3C H 0.2649 0.8401 1.1258 0.110 Uiso 0.55(3) 1 calc R U P A 1
H3'A H 0.1477 0.8279 1.0774 0.110 Uiso 0.45(3) 1 d R U P A 2
H3'B H 0.3032 0.7853 1.1349 0.110 Uiso 0.45(3) 1 d R U P A 2
H3'C H 0.0920 0.6995 1.1247 0.110 Uiso 0.45(3) 1 d R U P A 2
C4 C 0.1712(19) 0.3969(13) 0.5860(10) 0.033(3) Uani 1 1 d . . . . .
C5 C 0.1118(19) 0.3558(14) 0.4721(9) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.0368 0.2694 0.4454 0.045 Uiso 1 1 calc R U . . .
C6 C 0.156(2) 0.4321(15) 0.4029(10) 0.044(4) Uani 1 1 d . . . . .
H6 H 0.1093 0.4013 0.3291 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2757(19) 0.5622(15) 0.4395(10) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.3389(18) 0.5972(12) 0.5511(9) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.4739(19) 0.7216(14) 0.5932(10) 0.036(3) Uani 1 1 d . . . . .
C10 C 0.537(2) 0.8072(14) 0.5236(11) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.685(2) 0.9234(15) 0.5681(14) 0.051(4) Uani 1 1 d . . . . .
H11 H 0.7306 0.9852 0.5253 0.061 Uiso 1 1 calc R U . . .
C12 C 0.757(2) 0.9439(15) 0.6709(13) 0.048(4) Uani 1 1 d . . . . .
H12 H 0.8584 1.0181 0.6978 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6850(18) 0.8569(13) 0.7406(11) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.338(2) 0.6540(16) 0.3708(11) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.2927 0.6315 0.2968 0.052 Uiso 1 1 calc R U . . .
C15 C 0.459(3) 0.7710(19) 0.4114(12) 0.057(5) Uani 1 1 d . . . . .
H15 H 0.4948 0.8310 0.3660 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1213(19) 0.3079(12) 0.6619(10) 0.034(3) Uani 1 1 d . . . . .
H16A H 0.0397 0.2242 0.6228 0.051 Uiso 1 1 calc R U . . .
H16B H 0.2338 0.2952 0.6912 0.051 Uiso 1 1 calc R U . . .
H16C H 0.0574 0.3459 0.7218 0.051 Uiso 1 1 calc R U . . .
C17 C 0.773(2) 0.8752(16) 0.8507(12) 0.051(4) Uani 1 1 d . . . . .
H17A H 0.8712 0.9575 0.8680 0.076 Uiso 1 1 calc R U . . .
H17B H 0.6798 0.8766 0.9044 0.076 Uiso 1 1 calc R U . . .
H17C H 0.8255 0.8036 0.8524 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.953(9) . ?
Cu1 N1 1.982(9) . ?
Cu1 N2 1.998(9) . ?
Cu1 N3 2.068(10) . ?
Cu1 O3 2.174(9) . ?
N1 C2 1.40(3) . ?
N1 C2' 1.53(3) . ?
N2 C8 1.333(15) . ?
N2 C4 1.342(17) . ?
N3 C13 1.342(17) . ?
N3 C9 1.347(16) . ?
N4 O5 1.209(17) . ?
N4 O6 1.231(17) . ?
N4 O4 1.232(17) . ?
O1 C1 1.258(16) . ?
O2 C1 1.244(15) . ?
O3 H3I 0.8500 . ?
O3 H3J 0.8500 . ?
O7 H7C 0.8499 . ?
O7 H7D 0.8500 . ?
C1 C2' 1.47(4) . ?
C1 C2 1.53(3) . ?
C2 C3 1.44(3) . ?
C2 H2 0.9800 . ?
C2' C3 1.41(4) . ?
C2' H2' 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3'A 0.9600 . ?
C3 H3'B 0.9600 . ?
C3 H3'C 0.9600 . ?
C4 C5 1.411(16) . ?
C4 C16 1.459(18) . ?
C5 C6 1.29(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(17) . ?
C7 C14 1.42(2) . ?
C8 C9 1.421(19) . ?
C9 C10 1.385(18) . ?
C10 C11 1.41(2) . ?
C10 C15 1.43(2) . ?
C11 C12 1.32(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.408(19) . ?
C12 H12 0.9300 . ?
C13 C17 1.45(2) . ?
C14 C15 1.32(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
O1 Cu1 N1 83.7(4) . . ?
O1 Cu1 N2 90.4(4) . . ?
N1 Cu1 N2 168.0(4) . . ?
O1 Cu1 N3 149.3(4) . . ?
N1 Cu1 N3 99.1(4) . . ?
N2 Cu1 N3 80.8(4) . . ?
O1 Cu1 O3 107.4(4) . . ?
N1 Cu1 O3 93.0(4) . . ?
N2 Cu1 O3 98.7(4) . . ?
N3 Cu1 O3 103.0(4) . . ?
C2 N1 Cu1 111.0(13) . . ?
C2' N1 Cu1 103.4(14) . . ?
C8 N2 C4 118.9(10) . . ?
C8 N2 Cu1 110.9(8) . . ?
C4 N2 Cu1 129.0(8) . . ?
C13 N3 C9 120.5(11) . . ?
C13 N3 Cu1 130.5(8) . . ?
C9 N3 Cu1 107.0(9) . . ?
O5 N4 O6 117.5(14) . . ?
O5 N4 O4 120.1(14) . . ?
O6 N4 O4 122.2(15) . . ?
C1 O1 Cu1 115.7(8) . . ?
Cu1 O3 H3I 126.3 . . ?
Cu1 O3 H3J 119.0 . . ?
H3I O3 H3J 108.4 . . ?
H7C O7 H7D 108.7 . . ?
O2 C1 O1 124.5(11) . . ?
O2 C1 C2' 123.0(18) . . ?
O1 C1 C2' 110.6(19) . . ?
O2 C1 C2 117.5(16) . . ?
O1 C1 C2 116.3(16) . . ?
N1 C2 C3 119(2) . . ?
N1 C2 C1 112(2) . . ?
C3 C2 C1 112(2) . . ?
N1 C2 H2 104.0 . . ?
C3 C2 H2 104.0 . . ?
C1 C2 H2 104.0 . . ?
C3 C2' C1 118(3) . . ?
C3 C2' N1 113(2) . . ?
C1 C2' N1 108(2) . . ?
C3 C2' H2' 105.6 . . ?
C1 C2' H2' 105.6 . . ?
N1 C2' H2' 105.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2' C3 H3'A 110.1 . . ?
C2' C3 H3'B 110.2 . . ?
H3'A C3 H3'B 109.5 . . ?
C2' C3 H3'C 108.1 . . ?
H3'A C3 H3'C 109.5 . . ?
H3'B C3 H3'C 109.5 . . ?
N2 C4 C5 117.9(12) . . ?
N2 C4 C16 119.8(10) . . ?
C5 C4 C16 122.2(12) . . ?
C6 C5 C4 123.4(14) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C7 119.9(12) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 115.1(12) . . ?
C8 C7 C14 119.8(14) . . ?
C6 C7 C14 125.0(12) . . ?
N2 C8 C7 124.5(12) . . ?
N2 C8 C9 116.2(10) . . ?
C7 C8 C9 119.2(11) . . ?
N3 C9 C10 122.6(13) . . ?
N3 C9 C8 117.6(11) . . ?
C10 C9 C8 119.8(12) . . ?
C9 C10 C11 116.7(13) . . ?
C9 C10 C15 119.1(14) . . ?
C11 C10 C15 124.1(13) . . ?
C12 C11 C10 119.7(13) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 122.1(15) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
N3 C13 C12 118.3(13) . . ?
N3 C13 C17 119.6(12) . . ?
C12 C13 C17 121.8(13) . . ?
C15 C14 C7 120.5(13) . . ?
C15 C14 H14 119.7 . . ?
C7 C14 H14 119.7 . . ?
C14 C15 C10 121.4(13) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
Cu1 O1 C1 O2 165.8(10) . . . . ?
Cu1 O1 C1 C2' -30(2) . . . . ?
Cu1 O1 C1 C2 1(2) . . . . ?
Cu1 N1 C2 C3 146(2) . . . . ?
Cu1 N1 C2 C1 13(3) . . . . ?
O2 C1 C2 N1 -175.2(17) . . . . ?
O1 C1 C2 N1 -10(3) . . . . ?
O2 C1 C2 C3 48(3) . . . . ?
O1 C1 C2 C3 -146(2) . . . . ?
O2 C1 C2' C3 -19(4) . . . . ?
O1 C1 C2' C3 177(2) . . . . ?
O2 C1 C2' N1 -148.4(17) . . . . ?
O1 C1 C2' N1 47(3) . . . . ?
Cu1 N1 C2' C3 -172(3) . . . . ?
Cu1 N1 C2' C1 -40(3) . . . . ?
C8 N2 C4 C5 -1.1(17) . . . . ?
Cu1 N2 C4 C5 165.3(9) . . . . ?
C8 N2 C4 C16 175.7(11) . . . . ?
Cu1 N2 C4 C16 -17.9(17) . . . . ?
N2 C4 C5 C6 -2(2) . . . . ?
C16 C4 C5 C6 -179.1(13) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 0.7(19) . . . . ?
C5 C6 C7 C14 178.4(13) . . . . ?
C4 N2 C8 C7 4.5(18) . . . . ?
Cu1 N2 C8 C7 -164.3(10) . . . . ?
C4 N2 C8 C9 -173.9(11) . . . . ?
Cu1 N2 C8 C9 17.4(13) . . . . ?
C6 C7 C8 N2 -4.2(18) . . . . ?
C14 C7 C8 N2 177.9(11) . . . . ?
C6 C7 C8 C9 174.1(11) . . . . ?
C14 C7 C8 C9 -3.8(18) . . . . ?
C13 N3 C9 C10 -3.2(18) . . . . ?
Cu1 N3 C9 C10 162.4(10) . . . . ?
C13 N3 C9 C8 173.0(11) . . . . ?
Cu1 N3 C9 C8 -21.5(13) . . . . ?
N2 C8 C9 N3 3.7(16) . . . . ?
C7 C8 C9 N3 -174.8(11) . . . . ?
N2 C8 C9 C10 179.9(11) . . . . ?
C7 C8 C9 C10 1.5(18) . . . . ?
N3 C9 C10 C11 1.9(19) . . . . ?
C8 C9 C10 C11 -174.1(12) . . . . ?
N3 C9 C10 C15 178.7(12) . . . . ?
C8 C9 C10 C15 2.7(19) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C15 C10 C11 C12 -175.2(14) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C9 N3 C13 C12 1.0(18) . . . . ?
Cu1 N3 C13 C12 -160.7(10) . . . . ?
C9 N3 C13 C17 -172.6(12) . . . . ?
Cu1 N3 C13 C17 25.7(18) . . . . ?
C11 C12 C13 N3 2(2) . . . . ?
C11 C12 C13 C17 175.8(15) . . . . ?
C8 C7 C14 C15 2(2) . . . . ?
C6 C7 C14 C15 -175.8(14) . . . . ?
C7 C14 C15 C10 2(2) . . . . ?
C9 C10 C15 C14 -5(2) . . . . ?
C11 C10 C15 C14 171.9(14) . . . . ?

_refine_diff_density_max         3.667
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.197

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_110523d
_database_code_depnum_ccdc_archive 'CCDC 996601'
_audit_update_record             
;
2015-03-28 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H16 Cl Cu N3 O4'
_chemical_formula_weight         401.30

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2802(7)
_cell_length_b                   11.7250(10)
_cell_length_c                   11.8101(12)
_cell_angle_alpha                119.471(2)
_cell_angle_beta                 101.9220(10)
_cell_angle_gamma                91.0860(10)
_cell_volume                     850.09(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2984
_cell_measurement_theta_min      2.889
_cell_measurement_theta_max      28.201

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             410
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_T_max  0.6676
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4381
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2936
_reflns_number_gt                2635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0294P)²+1.0390P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.090(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2936
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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 0.78075(6) 0.20832(4) 0.58988(4) 0.03657(18) Uani 1 1 d . A .
Cl1 Cl 0.61111(16) 0.27570(10) 0.94600(9) 0.0569(3) Uani 1 1 d . . .
N1 N 0.9319(5) 0.2218(3) 0.7591(3) 0.0491(8) Uani 1 1 d . . .
N2 N 0.8383(4) 0.3992(3) 0.6400(3) 0.0365(6) Uani 1 1 d . . .
N3 N 0.6484(4) 0.1890(3) 0.4136(3) 0.0346(6) Uani 1 1 d . . .
O1 O 0.7659(4) 0.0178(2) 0.5191(2) 0.0447(6) Uani 1 1 d . . .
O2 O 0.8830(5) -0.1321(3) 0.5630(3) 0.0747(9) Uani 1 1 d . . .
O3 O 0.5010(4) 0.2384(3) 0.6570(2) 0.0503(6) Uani 1 1 d . . .
H3F H 0.5319 0.2497 0.7357 0.060 Uiso 1 1 d R A .
H3G H 0.4255 0.1664 0.6064 0.060 Uiso 1 1 d R . .
O4 O 0.2438(5) 0.4259(3) 0.9692(4) 0.0899(11) Uani 1 1 d . . .
H4C H 0.3397 0.3849 0.9626 0.108 Uiso 1 1 d R . .
H4D H 0.2802 0.5050 0.9915 0.108 Uiso 1 1 d R . .
C1 C 0.8654(5) -0.0164(3) 0.5962(4) 0.0462(9) Uani 1 1 d . A .
C2 C 1.004(2) 0.0932(8) 0.7223(10) 0.040(3) Uani 0.51(3) 1 d P A 1
H2 H 1.1261 0.0976 0.7009 0.048 Uiso 0.51(3) 1 calc PR A 1
C3 C 1.034(5) 0.061(6) 0.832(6) 0.061(6) Uani 0.51(3) 1 d P A 1
H3A H 1.1180 0.1311 0.9116 0.092 Uiso 0.51(3) 1 calc PR A 1
H3B H 1.0886 -0.0200 0.8042 0.092 Uiso 0.51(3) 1 calc PR A 1
H3C H 0.9144 0.0496 0.8502 0.092 Uiso 0.51(3) 1 calc PR A 1
C2' C 0.917(3) 0.0948(8) 0.7486(11) 0.040(3) Uani 0.49(3) 1 d P A 2
H2' H 0.8081 0.0892 0.7834 0.048 Uiso 0.49(3) 1 calc PR A 2
C3' C 1.088(5) 0.076(6) 0.834(7) 0.062(7) Uani 0.49(3) 1 d P A 2
H3'1 H 1.2024 0.0997 0.8176 0.092 Uiso 0.49(3) 1 calc PR A 2
H3'2 H 1.0788 -0.0150 0.8115 0.092 Uiso 0.49(3) 1 calc PR A 2
H3'3 H 1.0908 0.1312 0.9275 0.092 Uiso 0.49(3) 1 calc PR A 2
C4 C 0.9314(5) 0.5043(3) 0.7549(4) 0.0454(8) Uani 1 1 d . A .
H4 H 0.9799 0.4937 0.8279 0.054 Uiso 1 1 calc R . .
C5 C 0.9599(5) 0.6304(3) 0.7710(4) 0.0489(9) Uani 1 1 d . . .
H5 H 1.0276 0.7012 0.8528 0.059 Uiso 1 1 calc R A .
C6 C 0.8876(5) 0.6488(3) 0.6660(4) 0.0440(8) Uani 1 1 d . A .
H6 H 0.9051 0.7323 0.6758 0.053 Uiso 1 1 calc R . .
C7 C 0.7868(5) 0.5409(3) 0.5430(3) 0.0372(7) Uani 1 1 d . . .
C8 C 0.7665(4) 0.4177(3) 0.5345(3) 0.0319(7) Uani 1 1 d . A .
C9 C 0.6645(4) 0.3036(3) 0.4127(3) 0.0320(7) Uani 1 1 d . A .
C10 C 0.5846(5) 0.3148(3) 0.3002(3) 0.0374(7) Uani 1 1 d . . .
C11 C 0.4862(5) 0.1975(4) 0.1833(3) 0.0446(8) Uani 1 1 d . A .
H11 H 0.4336 0.1986 0.1051 0.053 Uiso 1 1 calc R . .
C12 C 0.4689(5) 0.0832(4) 0.1856(3) 0.0460(8) Uani 1 1 d . . .
H12 H 0.4025 0.0062 0.1092 0.055 Uiso 1 1 calc R A .
C13 C 0.5505(5) 0.0810(3) 0.3023(3) 0.0411(8) Uani 1 1 d . A .
H13 H 0.5362 0.0021 0.3024 0.049 Uiso 1 1 calc R . .
C14 C 0.7035(5) 0.5495(4) 0.4267(4) 0.0433(8) Uani 1 1 d . A .
H14 H 0.7151 0.6308 0.4311 0.052 Uiso 1 1 calc R . .
C15 C 0.6086(5) 0.4416(4) 0.3110(4) 0.0447(8) Uani 1 1 d . A .
H15 H 0.5577 0.4497 0.2367 0.054 Uiso 1 1 calc R . .


_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 O1 1.953(2) . ?
Cu1 N1 2.000(3) . ?
Cu1 N3 2.003(3) . ?
Cu1 N2 2.024(3) . ?
Cu1 O3 2.307(3) . ?
N1 C2' 1.433(9) . ?
N1 C2 1.490(10) . ?
N2 C4 1.328(4) . ?
N2 C8 1.369(4) . ?
N3 C13 1.334(4) . ?
N3 C9 1.352(4) . ?
O1 C1 1.270(4) . ?
O2 C1 1.231(4) . ?
O3 H3F 0.8499 . ?
O3 H3G 0.8500 . ?
O4 H4C 0.8500 . ?
O4 H4D 0.8500 . ?
C1 C2 1.528(10) . ?
C1 C2' 1.573(11) . ?
C2 C3 1.50(6) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2' C3' 1.53(6) . ?
C2' H2' 0.9800 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(4) . ?
C7 C14 1.436(5) . ?
C8 C9 1.428(4) . ?
C9 C10 1.405(4) . ?
C10 C11 1.413(5) . ?
C10 C15 1.432(5) . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.349(5) . ?
C14 H14 0.9300 . ?
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
O1 Cu1 N1 84.13(11) . . ?
O1 Cu1 N3 94.17(10) . . ?
N1 Cu1 N3 175.05(13) . . ?
O1 Cu1 N2 167.62(11) . . ?
N1 Cu1 N2 98.59(11) . . ?
N3 Cu1 N2 82.10(11) . . ?
O1 Cu1 O3 98.08(10) . . ?
N1 Cu1 O3 94.34(12) . . ?
N3 Cu1 O3 90.50(10) . . ?
N2 Cu1 O3 93.77(10) . . ?
C2' N1 C2 30.0(4) . . ?
C2' N1 Cu1 109.9(4) . . ?
C2 N1 Cu1 107.6(4) . . ?
C4 N2 C8 117.5(3) . . ?
C4 N2 Cu1 130.7(2) . . ?
C8 N2 Cu1 111.8(2) . . ?
C13 N3 C9 118.4(3) . . ?
C13 N3 Cu1 128.7(2) . . ?
C9 N3 Cu1 112.9(2) . . ?
C1 O1 Cu1 115.5(2) . . ?
Cu1 O3 H3F 103.9 . . ?
Cu1 O3 H3G 107.5 . . ?
H3F O3 H3G 108.4 . . ?
H4C O4 H4D 108.4 . . ?
O2 C1 O1 123.6(3) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 C2 116.5(4) . . ?
O2 C1 C2' 120.6(4) . . ?
O1 C1 C2' 113.7(4) . . ?
C2 C1 C2' 28.3(3) . . ?
N1 C2 C3 114(3) . . ?
N1 C2 C1 108.7(7) . . ?
C3 C2 C1 110(2) . . ?
N1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
N1 C2' C3' 114(2) . . ?
N1 C2' C1 109.3(7) . . ?
C3' C2' C1 114(3) . . ?
N1 C2' H2' 106.4 . . ?
C3' C2' H2' 106.4 . . ?
C1 C2' H2' 106.4 . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
N2 C4 C5 122.8(3) . . ?
N2 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C14 118.5(3) . . ?
C6 C7 C14 124.1(3) . . ?
N2 C8 C7 123.1(3) . . ?
N2 C8 C9 116.3(3) . . ?
C7 C8 C9 120.5(3) . . ?
N3 C9 C10 123.4(3) . . ?
N3 C9 C8 116.8(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 116.5(3) . . ?
C9 C10 C15 118.7(3) . . ?
C11 C10 C15 124.8(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N3 C13 C12 121.8(3) . . ?
N3 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C7 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C7 C14 H14 119.4 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?

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
O1 Cu1 N1 C2' -11.3(9) . . . . ?
N3 Cu1 N1 C2' -81.4(16) . . . . ?
N2 Cu1 N1 C2' -179.1(9) . . . . ?
O3 Cu1 N1 C2' 86.4(9) . . . . ?
O1 Cu1 N1 C2 20.3(8) . . . . ?
N3 Cu1 N1 C2 -49.8(16) . . . . ?
N2 Cu1 N1 C2 -147.5(8) . . . . ?
O3 Cu1 N1 C2 118.0(8) . . . . ?
O1 Cu1 N2 C4 -108.1(5) . . . . ?
N1 Cu1 N2 C4 -6.2(3) . . . . ?
N3 Cu1 N2 C4 178.8(3) . . . . ?
O3 Cu1 N2 C4 88.8(3) . . . . ?
O1 Cu1 N2 C8 71.9(5) . . . . ?
N1 Cu1 N2 C8 173.8(2) . . . . ?
N3 Cu1 N2 C8 -1.3(2) . . . . ?
O3 Cu1 N2 C8 -91.2(2) . . . . ?
O1 Cu1 N3 C13 13.4(3) . . . . ?
N1 Cu1 N3 C13 83.2(13) . . . . ?
N2 Cu1 N3 C13 -178.4(3) . . . . ?
O3 Cu1 N3 C13 -84.7(3) . . . . ?
O1 Cu1 N3 C9 -166.7(2) . . . . ?
N1 Cu1 N3 C9 -97.0(13) . . . . ?
N2 Cu1 N3 C9 1.4(2) . . . . ?
O3 Cu1 N3 C9 95.1(2) . . . . ?
N1 Cu1 O1 C1 -6.9(3) . . . . ?
N3 Cu1 O1 C1 168.4(3) . . . . ?
N2 Cu1 O1 C1 96.5(5) . . . . ?
O3 Cu1 O1 C1 -100.5(3) . . . . ?
Cu1 O1 C1 O2 -174.4(3) . . . . ?
Cu1 O1 C1 C2 -9.0(9) . . . . ?
Cu1 O1 C1 C2' 22.2(9) . . . . ?
C2' N1 C2 C3 -52(2) . . . . ?
Cu1 N1 C2 C3 -151.6(18) . . . . ?
C2' N1 C2 C1 70.9(13) . . . . ?
Cu1 N1 C2 C1 -28.7(12) . . . . ?
O2 C1 C2 N1 -167.9(7) . . . . ?
O1 C1 C2 N1 25.8(14) . . . . ?
C2' C1 C2 N1 -65.3(13) . . . . ?
O2 C1 C2 C3 -43(3) . . . . ?
O1 C1 C2 C3 151(2) . . . . ?
C2' C1 C2 C3 60(3) . . . . ?
C2 N1 C2' C3' 62(3) . . . . ?
Cu1 N1 C2' C3' 152(3) . . . . ?
C2 N1 C2' C1 -67.1(13) . . . . ?
Cu1 N1 C2' C1 23.8(14) . . . . ?
O2 C1 C2' N1 165.1(7) . . . . ?
O1 C1 C2' N1 -30.9(14) . . . . ?
C2 C1 C2' N1 71.5(13) . . . . ?
O2 C1 C2' C3' 36(3) . . . . ?
O1 C1 C2' C3' -160(2) . . . . ?
C2 C1 C2' C3' -57(2) . . . . ?
C8 N2 C4 C5 -0.8(5) . . . . ?
Cu1 N2 C4 C5 179.2(3) . . . . ?
N2 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C5 C6 C7 C14 179.4(3) . . . . ?
C4 N2 C8 C7 -0.1(5) . . . . ?
Cu1 N2 C8 C7 180.0(2) . . . . ?
C4 N2 C8 C9 -179.1(3) . . . . ?
Cu1 N2 C8 C9 1.0(3) . . . . ?
C6 C7 C8 N2 0.6(5) . . . . ?
C14 C7 C8 N2 -179.2(3) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C14 C7 C8 C9 -0.2(5) . . . . ?
C13 N3 C9 C10 -0.5(5) . . . . ?
Cu1 N3 C9 C10 179.6(2) . . . . ?
C13 N3 C9 C8 178.6(3) . . . . ?
Cu1 N3 C9 C8 -1.3(3) . . . . ?
N2 C8 C9 N3 0.2(4) . . . . ?
C7 C8 C9 N3 -178.8(3) . . . . ?
N2 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
N3 C9 C10 C11 -1.1(5) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
N3 C9 C10 C15 179.3(3) . . . . ?
C8 C9 C10 C15 0.2(5) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C15 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C9 N3 C13 C12 1.4(5) . . . . ?
Cu1 N3 C13 C12 -178.8(3) . . . . ?
C11 C12 C13 N3 -0.7(6) . . . . ?
C8 C7 C14 C15 -0.4(5) . . . . ?
C6 C7 C14 C15 179.8(3) . . . . ?
C7 C14 C15 C10 1.0(5) . . . . ?
C9 C10 C15 C14 -0.9(5) . . . . ?
C11 C10 C15 C14 179.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.057
