# 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 2017

####################################################################### 
# 
# 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_trenpyz
_database_code_depnum_ccdc_archive 'CCDC 1553857'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_publcif_datablock.id            {91d76ad0-7f01-4f26-8b27-483cf088f7da}

_audit_creation_date             2017-05-04T12:12:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_moiety         '2(C18 H33 N10), 6(Cl), 4(H2 O)'
_chemical_formula_sum            'C36 H74 Cl6 N20 O4'
_chemical_formula_weight         1063.85
_chemical_absolute_configuration unk

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

# CRYSTAL DATA

_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'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'y, z, x'
'-z, -x, y'
'-y, z, -x'
'z, -x, -y'
'-y, -z, x'
'-z, x, -y'
'y, -z, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'


_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_cell_length_a                   18.125(2)
_cell_length_b                   18.125(2)
_cell_length_c                   18.125(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5954(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      6.54
_cell_measurement_theta_max      14.49
_cell_measurement_temperature    298(2)
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   2
Theta correction was applied.
Averaged transmission function was used.
Fourier smoothing - Window value   5
;
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_T_max  0.9909

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled ω/2τ scans'
_diffrn_reflns_number            3204
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_theta_min         3.555
_diffrn_reflns_theta_max         25.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.535
_diffrn_reflns_point_group_measured_fraction_max 0.535
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         3
_diffrn_standards_interval_count 352
_diffrn_standards_interval_time  126
_diffrn_standards_decay_%        -38
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 -5 9
3 -3 4
-2 -2 8


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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             977
_reflns_number_gt                803
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2403
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.101
_refine_ls_number_reflns         977
_refine_ls_number_parameters     118
_refine_ls_number_restraints     7
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+3.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.491
_refine_ls_shift/su_mean         0.034
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.007(3)
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because
 only 3 suitable Friedel pairs available.
;
_refine_ls_abs_structure_Flack   0.3(3)
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 0 '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 0.006 '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'

_computing_data_collection       'MACH3/PC(Enraf Nonius,1994)'
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C2 0.1746(4) 0.2372(5) 0.2828(5) 0.063(2) Uani d 1 . . C
H2C 0.150254 0.194562 0.261368 0.076 Uiso calc 1 . . H
H2D 0.144337 0.280056 0.272362 0.076 Uiso calc 1 . . H
C3 0.1790(5) 0.2269(4) 0.3650(4) 0.064(2) Uani d 1 . . C
H3A 0.13137 0.210719 0.383245 0.077 Uiso calc 1 . . H
H3B 0.214704 0.188576 0.376015 0.077 Uiso calc 1 . . H
C5 0.2069(6) 0.2863(5) 0.4858(4) 0.069(2) Uani d 1 . . C
H5A 0.164657 0.258903 0.50388 0.083 Uiso calc 1 . . H
H5B 0.250826 0.257726 0.49688 0.083 Uiso calc 1 . . H
C13 0.2111(6) 0.3569(4) 0.5246(4) 0.063(2) Uani d 1 . . C
C14 0.2734(6) 0.3986(6) 0.5435(5) 0.076(2) Uani d 1 . . C
H14 0.32234 0.386047 0.534696 0.091 Uiso calc 1 . . H
C15 0.2491(8) 0.4594(6) 0.5765(5) 0.082(3) Uani d 1 . . C
H11 0.277389 0.498632 0.593661 0.098 Uiso calc 1 . . H
N1 0.2468(3) 0.2468(3) 0.2468(3) 0.051(2) Uani d 1 . . N
N4 0.2003(4) 0.2947(4) 0.4030(3) 0.0560(16) Uani d 1 . . N
H4A 0.167031 0.329471 0.393279 0.067 Uiso calc 1 . . H
H4B 0.243458 0.309984 0.385186 0.067 Uiso calc 1 . . H
N11 0.1754(6) 0.4526(4) 0.5799(4) 0.087(3) Uani d 1 . . N
H11A 0.147298 0.484235 0.601418 0.105 Uiso calc 1 . . H
N12 0.1504(5) 0.3923(5) 0.5468(4) 0.080(2) Uani d 1 . . N
O1W 0 0.4011(7) 0.5 0.089(3) Uani d 1 . . O
O2W 0 0.2705(14) 0.5 0.17(3) Uani d 0.3333 . . O
CL1 0.35965(9) 0.35965(9) 0.35965(9) 0.0570(9) Uani d 1 . . Cl
CL2 0.0919(3) 0.41295(19) 0.3452(2) 0.0976(16) Uani d 0.6667 . . Cl
H1A 0 0.4486(13) 0.5 0.117 Uiso d 1 . . H
H1B 0.027(9) 0.367(3) 0.519(13) 0.117 Uiso d 0.5 . . H
H2A -0.04(2) 0.24(4) 0.52(3) 0.117 Uiso d 0.1667 . . H
H2B 0.04(2) 0.25(3) 0.48(4) 0.117 Uiso d 0.1667 . . H



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

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N1 . 1.472(9) ?
C2 C3 . 1.504(12) ?
C2 H2C . 0.97 ?
C2 H2D . 0.97 ?
C3 N4 . 1.462(10) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C5 C13 . 1.463(12) ?
C5 N4 . 1.512(10) ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C13 N12 . 1.336(13) ?
C13 C14 . 1.401(14) ?
C14 C15 . 1.329(15) ?
C14 H14 . 0.93 ?
C15 N11 . 1.343(15) ?
C15 H11 . 0.93 ?
N1 C2 6 1.472(9) ?
N1 C2 5 1.472(9) ?
N4 H4A . 0.89 ?
N4 H4B . 0.89 ?
N11 N12 . 1.327(12) ?
N11 H11A . 0.86 ?
O1W H1A . 0.86(2) ?
O1W H1B . 0.86(2) ?
O2W H2A . 1.0(2) ?
O2W H2B . 0.96(17) ?

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 C2 C3 114.0(7) . . ?
N1 C2 H2C 108.8 . . ?
C3 C2 H2C 108.8 . . ?
N1 C2 H2D 108.8 . . ?
C3 C2 H2D 108.8 . . ?
H2C C2 H2D 107.7 . . ?
N4 C3 C2 112.2(6) . . ?
N4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C13 C5 N4 113.1(7) . . ?
C13 C5 H5A 109 . . ?
N4 C5 H5A 109 . . ?
C13 C5 H5B 108.9 . . ?
N4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N12 C13 C14 109.3(7) . . ?
N12 C13 C5 121.6(9) . . ?
C14 C13 C5 129.1(10) . . ?
C15 C14 C13 106.9(10) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
C14 C15 N11 105.9(9) . . ?
C14 C15 H11 127.1 . . ?
N11 C15 H11 127 . . ?
C2 N1 C2 109.9(5) 6 5 ?
C2 N1 C2 109.9(5) 6 . ?
C2 N1 C2 109.9(5) 5 . ?
C3 N4 C5 113.8(6) . . ?
C3 N4 H4A 108.8 . . ?
C5 N4 H4A 108.8 . . ?
C3 N4 H4B 108.8 . . ?
C5 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
N12 N11 C15 113.3(9) . . ?
N12 N11 H11A 123.4 . . ?
C15 N11 H11A 123.4 . . ?
N11 N12 C13 104.5(8) . . ?
H1A O1W H1B 136(6) . . ?
H2A O2W H2B 121(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 C2 C3 N4 70.7(9) . . . . ?
N4 C5 C13 N12 88.4(10) . . . . ?
N4 C5 C13 C14 -90.3(11) . . . . ?
N12 C13 C14 C15 -0.6(10) . . . . ?
C5 C13 C14 C15 178.3(8) . . . . ?
C13 C14 C15 N11 2.5(10) . . . . ?
C3 C2 N1 C2 -159.2(8) . . . 6 ?
C3 C2 N1 C2 79.6(11) . . . 5 ?
C2 C3 N4 C5 -178.8(8) . . . . ?
C13 C5 N4 C3 -166.5(8) . . . . ?
C14 C15 N11 N12 -3.8(11) . . . . ?
C15 N11 N12 C13 3.4(10) . . . . ?
C14 C13 N12 N11 -1.6(9) . . . . ?
C5 C13 N12 N11 179.4(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
C2 H2D CL2 0.97 2.91 3.699(9) 139.6 .
C5 H5A CL2_$1 0.97 2.84 3.755(9) 157 22
N4 H4A CL2 0.89 2.21 3.091(7) 168.1 .
N4 H4B CL1 0.89 2.34 3.216(7) 169.5 .
N11 H11A CL2_$2 0.86 2.33 3.173(9) 167.8 3_566
O1W H1B N12 0.86(2) 2.34(13) 2.859(9) 119(11) .
O1W H1B O2W 0.86(2) 1.84(8) 2.37(3) 118(8) .



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_header
_database_code_depnum_ccdc_archive 'CCDC 1553801'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"(tris[2-(5-pyrazolylmethyl)aminoethyl]amine-N,N',N",N'",N"")-copper(II) diperchlorate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18H30CuN10, 2(ClO4)'
_chemical_formula_sum            'C18 H30 Cl2 Cu N10 O8'
_chemical_formula_weight         648.96

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'
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1341(13)
_cell_length_b                   9.4399(6)
_cell_length_c                   17.6883(14)
_cell_angle_alpha                90
_cell_angle_beta                 117.2190(10)
_cell_angle_gamma                90
_cell_volume                     2544.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    44302
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      25.38
_exptl_crystal_description       Chunk
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_process_details   
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002

;
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           40.0000
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       RX
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       dtprofit.ref
_diffrn_measurement_details      
;
 scan:  N=1,PHI=180.0,CHI=30.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                
 scan:  N=2,PHI=90.0,CHI=40.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                 
 scan:  N=3,PHI=0.0,CHI=15.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                  
 scan:  N=4,PHI=180.0,CHI=0.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                 
 scan:  N=5,PHI=0.0,CHI=30.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                  
 Orientation Matrix:
    UB11  0.0016 UB12 -0.0220 UB13 -0.0546
    UB21  0.0652 UB22 -0.0107 UB23  0.0315
    UB31 -0.0071 UB32 -0.1031 UB33  0.0084
    Matrix type: 'd*Trek'
;
_diffrn_reflns_number            74390
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4660
_reflns_number_gt                4124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+4.0365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4660
_refine_ls_number_parameters     365
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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 0.29517(2) 0.28318(5) 0.21845(3) 0.03303(15) Uani 1 1 d . . . A 1
Cl1 Cl 0.06088(6) 0.56480(10) 0.37125(6) 0.0416(2) Uani 1 1 d . . . B 1
Cl2 Cl 0.58026(5) 0.25482(9) 0.46491(5) 0.0358(2) Uani 1 1 d D . . C 1
O1 O 0.02742(19) 0.6518(3) 0.29622(17) 0.0580(8) Uani 1 1 d . . . B 1
O2 O 0.01956(17) 0.6013(3) 0.42359(17) 0.0493(7) Uani 1 1 d . . . B 1
O3 O 0.04489(19) 0.4189(3) 0.34705(19) 0.0542(7) Uani 1 1 d . . . B 1
O4 O 0.15430(16) 0.5890(3) 0.41987(16) 0.0458(6) Uani 1 1 d . . . B 1
O5 O 0.5024(2) 0.3068(4) 0.3964(3) 0.0822(16) Uani 0.928(7) 1 d D . P C 1
O6 O 0.6499(3) 0.2717(4) 0.4428(3) 0.0717(13) Uani 0.928(7) 1 d D . P C 1
O7 O 0.5989(3) 0.3346(4) 0.5385(2) 0.0772(14) Uani 0.928(7) 1 d D . P C 1
O8 O 0.5674(2) 0.1096(3) 0.4777(2) 0.0656(9) Uani 1 1 d D . . C 1
O5B O 0.585(3) 0.295(5) 0.3898(18) 0.062(14) Uiso 0.072(7) 1 d D . P C 2
O6B O 0.6700(13) 0.295(7) 0.506(4) 0.10(2) Uiso 0.072(7) 1 d D . P C 2
O7B O 0.520(2) 0.353(4) 0.471(3) 0.061(14) Uiso 0.072(7) 1 d D . P C 2
N1 N 0.23436(18) 0.3907(3) 0.27579(18) 0.0374(7) Uani 1 1 d . . . A 1
N2 N 0.34115(18) 0.4775(3) 0.20720(19) 0.0369(6) Uani 1 1 d . . . A 1
H2N H 0.2971 0.5203 0.1525 0.044 Uiso 1 1 calc R U . A 1
N3 N 0.37070(18) 0.2237(3) 0.16692(18) 0.0340(6) Uani 1 1 d . . . A 1
N4 N 0.37579(18) 0.1116(3) 0.12153(18) 0.0363(6) Uani 1 1 d . . . A 1
H4N H 0.3495 0.0297 0.1172 0.044 Uiso 1 1 calc R U . A 1
N5 N 0.33398(18) 0.1431(3) 0.31970(18) 0.0373(7) Uani 1 1 d . . . A 1
H5N H 0.3952 0.1717 0.3604 0.045 Uiso 1 1 calc R U . A 1
N6 N 0.26433(19) -0.0684(3) 0.15434(19) 0.0393(7) Uani 1 1 d . . . A 1
N7 N 0.1848(2) -0.1148(3) 0.0972(2) 0.0425(7) Uani 1 1 d . . . A 1
H7N H 0.1698 -0.1290 0.0431 0.051 Uiso 1 1 calc R U . A 1
N8 N 0.16455(18) 0.2502(3) 0.11843(18) 0.0342(6) Uani 1 1 d . . . A 1
H8N H 0.1450 0.1580 0.1319 0.041 Uiso 1 1 calc R U . A 1
N9 N 0.2137(2) 0.4721(3) 0.0270(2) 0.0441(7) Uani 1 1 d . . . A 1
N10 N 0.1926(2) 0.5787(3) -0.0297(2) 0.0463(8) Uani 1 1 d . . . A 1
H10N H 0.2233 0.6573 -0.0205 0.056 Uiso 1 1 calc R U . A 1
C1 C 0.2544(2) 0.5448(4) 0.2757(2) 0.0403(8) Uani 1 1 d . . . A 1
H1B H 0.2551 0.5910 0.3263 0.048 Uiso 1 1 calc R U . A 1
H1A H 0.2082 0.5904 0.2244 0.048 Uiso 1 1 calc R U . A 1
C2 C 0.3428(2) 0.5645(4) 0.2769(2) 0.0389(8) Uani 1 1 d . . . A 1
H2B H 0.3523 0.6654 0.2683 0.047 Uiso 1 1 calc R U . A 1
H2A H 0.3907 0.5331 0.3321 0.047 Uiso 1 1 calc R U . A 1
C3 C 0.4247(2) 0.4631(4) 0.2023(2) 0.0379(8) Uani 1 1 d . . . A 1
H3B H 0.4749 0.4608 0.2600 0.045 Uiso 1 1 calc R U . A 1
H3A H 0.4327 0.5438 0.1707 0.045 Uiso 1 1 calc R U . A 1
C4 C 0.4189(2) 0.3264(4) 0.1565(2) 0.0344(7) Uani 1 1 d . . . A 1
C5 C 0.4264(2) 0.1422(4) 0.0841(2) 0.0370(8) Uani 1 1 d . . . A 1
H5 H 0.4401 0.0799 0.0497 0.044 Uiso 1 1 calc R U . A 1
C6 C 0.4549(2) 0.2796(4) 0.1044(2) 0.0366(8) Uani 1 1 d . . . A 1
H6 H 0.4912 0.3314 0.0867 0.044 Uiso 1 1 calc R U . A 1
C7 C 0.2694(2) 0.3349(4) 0.3640(2) 0.0414(8) Uani 1 1 d . . . A 1
H7B H 0.2287 0.3589 0.3876 0.050 Uiso 1 1 calc R U . A 1
H7A H 0.3269 0.3793 0.4004 0.050 Uiso 1 1 calc R U . A 1
C8 C 0.2800(2) 0.1760(4) 0.3638(2) 0.0430(8) Uani 1 1 d . . . A 1
H8A H 0.3094 0.1399 0.4228 0.052 Uiso 1 1 calc R U . A 1
H8B H 0.2218 0.1301 0.3338 0.052 Uiso 1 1 calc R U . A 1
C9 C 0.3388(2) -0.0104(4) 0.3049(2) 0.0392(8) Uani 1 1 d . . . A 1
H9A H 0.3443 -0.0636 0.3553 0.047 Uiso 1 1 calc R U . A 1
H9B H 0.3921 -0.0293 0.2981 0.047 Uiso 1 1 calc R U . A 1
C10 C 0.2605(2) -0.0624(4) 0.2283(2) 0.0349(8) Uani 1 1 d . . . A 1
C11 C 0.1316(2) -0.1368(4) 0.1317(3) 0.0459(9) Uani 1 1 d . . . A 1
H11 H 0.0724 -0.1680 0.1030 0.055 Uiso 1 1 calc R U . A 1
C12 C 0.1778(2) -0.1060(4) 0.2165(3) 0.0458(9) Uani 1 1 d . . . A 1
H12 H 0.1578 -0.1127 0.2584 0.055 Uiso 1 1 calc R U . A 1
C13 C 0.1371(2) 0.3651(4) 0.2259(2) 0.0406(8) Uani 1 1 d . . . A 1
H13B H 0.1216 0.2745 0.2439 0.049 Uiso 1 1 calc R U . A 1
H13A H 0.1047 0.4422 0.2373 0.049 Uiso 1 1 calc R U . A 1
C14 C 0.1112(2) 0.3599(4) 0.1331(2) 0.0381(8) Uani 1 1 d . . . A 1
H14B H 0.0481 0.3366 0.1006 0.046 Uiso 1 1 calc R U . A 1
H14A H 0.1214 0.4532 0.1136 0.046 Uiso 1 1 calc R U . A 1
C15 C 0.1473(2) 0.2384(4) 0.0291(2) 0.0403(8) Uani 1 1 d . . . A 1
H15A H 0.0886 0.1956 -0.0042 0.048 Uiso 1 1 calc R U . A 1
H15B H 0.1911 0.1731 0.0261 0.048 Uiso 1 1 calc R U . A 1
C16 C 0.1505(2) 0.3758(4) -0.0118(2) 0.0389(8) Uani 1 1 d . . . A 1
C17 C 0.1186(3) 0.5508(4) -0.1027(3) 0.0483(10) Uani 1 1 d . . . A 1
H17 H 0.0920 0.6103 -0.1512 0.058 Uiso 1 1 calc R U . A 1
C18 C 0.0901(2) 0.4216(4) -0.0928(2) 0.0441(9) Uani 1 1 d . . . A 1
H18 H 0.0396 0.3723 -0.1326 0.053 Uiso 1 1 calc R U . A 1


_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 N3 1.975(3) . ?
Cu1 N1 2.027(3) . ?
Cu1 N2 2.042(3) . ?
Cu1 N5 2.076(3) . ?
Cu1 N8 2.148(3) . ?
Cl1 O3 1.431(3) . ?
Cl1 O1 1.438(3) . ?
Cl1 O2 1.441(3) . ?
Cl1 O4 1.447(3) . ?
Cl2 O7 1.409(3) . ?
Cl2 O5 1.417(3) . ?
Cl2 O8 1.423(3) . ?
Cl2 O6 1.424(3) . ?
N1 C7 1.488(5) . ?
N1 C1 1.495(5) . ?
N1 C13 1.506(4) . ?
N2 C2 1.470(4) . ?
N2 C3 1.480(4) . ?
N2 H2N 1.0000 . ?
N3 C4 1.340(4) . ?
N3 N4 1.356(4) . ?
N4 C5 1.341(4) . ?
N4 H4N 0.8800 . ?
N5 C9 1.482(5) . ?
N5 C8 1.489(4) . ?
N5 H5N 1.0000 . ?
N6 C10 1.340(5) . ?
N6 N7 1.346(4) . ?
N7 C11 1.326(5) . ?
N7 H7N 0.8800 . ?
N8 C15 1.473(5) . ?
N8 C14 1.480(4) . ?
N8 H8N 1.0000 . ?
N9 C16 1.338(5) . ?
N9 N10 1.348(4) . ?
N10 C17 1.360(5) . ?
N10 H10N 0.8800 . ?
C1 C2 1.516(5) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.503(5) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C4 C6 1.395(5) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.511(5) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.488(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.398(5) . ?
C11 C12 1.369(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.493(5) . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14A 0.9900 . ?
C15 C16 1.497(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.399(5) . ?
C17 C18 1.355(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
N3 Cu1 N1 165.55(12) . . ?
N3 Cu1 N2 81.19(11) . . ?
N1 Cu1 N2 84.75(12) . . ?
N3 Cu1 N5 101.43(11) . . ?
N1 Cu1 N5 85.55(12) . . ?
N2 Cu1 N5 132.13(12) . . ?
N3 Cu1 N8 103.56(11) . . ?
N1 Cu1 N8 84.51(11) . . ?
N2 Cu1 N8 110.68(11) . . ?
N5 Cu1 N8 114.84(11) . . ?
O3 Cl1 O1 109.42(19) . . ?
O3 Cl1 O2 109.84(18) . . ?
O1 Cl1 O2 110.52(18) . . ?
O3 Cl1 O4 109.76(17) . . ?
O1 Cl1 O4 108.91(17) . . ?
O2 Cl1 O4 108.38(16) . . ?
O7 Cl2 O5 109.4(3) . . ?
O7 Cl2 O8 110.7(2) . . ?
O5 Cl2 O8 108.4(2) . . ?
O7 Cl2 O6 109.3(3) . . ?
O5 Cl2 O6 107.8(3) . . ?
O8 Cl2 O6 111.2(2) . . ?
C7 N1 C1 111.2(3) . . ?
C7 N1 C13 111.4(3) . . ?
C1 N1 C13 110.4(3) . . ?
C7 N1 Cu1 107.1(2) . . ?
C1 N1 Cu1 108.4(2) . . ?
C13 N1 Cu1 108.1(2) . . ?
C2 N2 C3 116.9(3) . . ?
C2 N2 Cu1 106.3(2) . . ?
C3 N2 Cu1 110.5(2) . . ?
C2 N2 H2N 107.6 . . ?
C3 N2 H2N 107.6 . . ?
Cu1 N2 H2N 107.6 . . ?
C4 N3 N4 105.8(3) . . ?
C4 N3 Cu1 115.7(2) . . ?
N4 N3 Cu1 136.8(2) . . ?
C5 N4 N3 110.8(3) . . ?
C5 N4 H4N 124.6 . . ?
N3 N4 H4N 124.6 . . ?
C9 N5 C8 113.2(3) . . ?
C9 N5 Cu1 119.5(2) . . ?
C8 N5 Cu1 106.8(2) . . ?
C9 N5 H5N 105.4 . . ?
C8 N5 H5N 105.4 . . ?
Cu1 N5 H5N 105.4 . . ?
C10 N6 N7 105.2(3) . . ?
C11 N7 N6 112.2(3) . . ?
C11 N7 H7N 123.9 . . ?
N6 N7 H7N 123.9 . . ?
C15 N8 C14 113.8(3) . . ?
C15 N8 Cu1 121.1(2) . . ?
C14 N8 Cu1 104.4(2) . . ?
C15 N8 H8N 105.4 . . ?
C14 N8 H8N 105.4 . . ?
Cu1 N8 H8N 105.4 . . ?
C16 N9 N10 104.3(3) . . ?
N9 N10 C17 112.2(3) . . ?
N9 N10 H10N 123.9 . . ?
C17 N10 H10N 123.9 . . ?
N1 C1 C2 110.3(3) . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
H1B C1 H1A 108.1 . . ?
N2 C2 C1 106.5(3) . . ?
N2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
N2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
H2B C2 H2A 108.6 . . ?
N2 C3 C4 106.5(3) . . ?
N2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
N2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
H3B C3 H3A 108.6 . . ?
N3 C4 C6 110.4(3) . . ?
N3 C4 C3 116.1(3) . . ?
C6 C4 C3 133.5(3) . . ?
N4 C5 C6 107.9(3) . . ?
N4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
C5 C6 C4 105.0(3) . . ?
C5 C6 H6 127.5 . . ?
C4 C6 H6 127.5 . . ?
N1 C7 C8 109.9(3) . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
H7B C7 H7A 108.2 . . ?
N5 C8 C7 108.2(3) . . ?
N5 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
N5 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N5 C9 C10 112.5(3) . . ?
N5 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N5 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N6 C10 C12 109.9(3) . . ?
N6 C10 C9 118.5(3) . . ?
C12 C10 C9 131.6(3) . . ?
N7 C11 C12 107.3(3) . . ?
N7 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
C11 C12 C10 105.3(3) . . ?
C11 C12 H12 127.3 . . ?
C10 C12 H12 127.3 . . ?
C14 C13 N1 110.0(3) . . ?
C14 C13 H13B 109.7 . . ?
N1 C13 H13B 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N1 C13 H13A 109.7 . . ?
H13B C13 H13A 108.2 . . ?
N8 C14 C13 108.6(3) . . ?
N8 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
N8 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
H14B C14 H14A 108.3 . . ?
N8 C15 C16 114.8(3) . . ?
N8 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N8 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N9 C16 C18 111.2(3) . . ?
N9 C16 C15 122.7(3) . . ?
C18 C16 C15 126.1(3) . . ?
C18 C17 N10 106.7(3) . . ?
C18 C17 H17 126.7 . . ?
N10 C17 H17 126.7 . . ?
C17 C18 C16 105.6(4) . . ?
C17 C18 H18 127.2 . . ?
C16 C18 H18 127.2 . . ?

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
C4 N3 N4 C5 0.5(4) . . . . ?
Cu1 N3 N4 C5 164.1(3) . . . . ?
C10 N6 N7 C11 0.6(4) . . . . ?
C16 N9 N10 C17 -0.4(4) . . . . ?
C7 N1 C1 C2 88.8(3) . . . . ?
C13 N1 C1 C2 -147.0(3) . . . . ?
Cu1 N1 C1 C2 -28.7(3) . . . . ?
C3 N2 C2 C1 -171.9(3) . . . . ?
Cu1 N2 C2 C1 -48.0(3) . . . . ?
N1 C1 C2 N2 51.7(4) . . . . ?
C2 N2 C3 C4 154.9(3) . . . . ?
Cu1 N2 C3 C4 33.2(3) . . . . ?
N4 N3 C4 C6 -0.1(4) . . . . ?
Cu1 N3 C4 C6 -167.7(2) . . . . ?
N4 N3 C4 C3 -179.2(3) . . . . ?
Cu1 N3 C4 C3 13.2(4) . . . . ?
N2 C3 C4 N3 -30.7(4) . . . . ?
N2 C3 C4 C6 150.4(4) . . . . ?
N3 N4 C5 C6 -0.8(4) . . . . ?
N4 C5 C6 C4 0.7(4) . . . . ?
N3 C4 C6 C5 -0.4(4) . . . . ?
C3 C4 C6 C5 178.5(4) . . . . ?
C1 N1 C7 C8 -158.4(3) . . . . ?
C13 N1 C7 C8 78.0(4) . . . . ?
Cu1 N1 C7 C8 -40.1(3) . . . . ?
C9 N5 C8 C7 -172.1(3) . . . . ?
Cu1 N5 C8 C7 -38.5(3) . . . . ?
N1 C7 C8 N5 53.5(4) . . . . ?
C8 N5 C9 C10 81.7(4) . . . . ?
Cu1 N5 C9 C10 -45.4(4) . . . . ?
N7 N6 C10 C12 0.1(4) . . . . ?
N7 N6 C10 C9 -178.4(3) . . . . ?
N5 C9 C10 N6 94.4(4) . . . . ?
N5 C9 C10 C12 -83.8(5) . . . . ?
N6 N7 C11 C12 -1.0(4) . . . . ?
N7 C11 C12 C10 1.0(4) . . . . ?
N6 C10 C12 C11 -0.7(4) . . . . ?
C9 C10 C12 C11 177.5(4) . . . . ?
C7 N1 C13 C14 -154.7(3) . . . . ?
C1 N1 C13 C14 81.2(4) . . . . ?
Cu1 N1 C13 C14 -37.2(3) . . . . ?
C15 N8 C14 C13 -177.8(3) . . . . ?
Cu1 N8 C14 C13 -43.7(3) . . . . ?
N1 C13 C14 N8 55.8(4) . . . . ?
C14 N8 C15 C16 50.4(4) . . . . ?
Cu1 N8 C15 C16 -75.2(3) . . . . ?
N10 N9 C16 C18 0.3(4) . . . . ?
N10 N9 C16 C15 -179.5(3) . . . . ?
N8 C15 C16 N9 44.4(5) . . . . ?
N8 C15 C16 C18 -135.2(4) . . . . ?
N9 N10 C17 C18 0.4(4) . . . . ?
N10 C17 C18 C16 -0.3(4) . . . . ?
N9 C16 C18 C17 0.0(4) . . . . ?
C15 C16 C18 C17 179.7(3) . . . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.077

