# 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 2018

####################################################################### 
# 
# 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_s2742a
_database_code_depnum_ccdc_archive 'CCDC 1555779'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu2(Et3en)2(N3)4]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H40 Cu2 N16'
_chemical_formula_sum            'C16 H40 Cu2 N16'
_chemical_formula_weight         583.72

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'

_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                   8.5860(10)
_cell_length_b                   8.6070(10)
_cell_length_c                   9.1858(12)
_cell_angle_alpha                85.110(14)
_cell_angle_beta                 84.700(13)
_cell_angle_gamma                78.652(16)
_cell_volume                     661.15(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1800
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.30

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             306
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.646
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4167
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         26.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             2484
_reflns_number_gt                2280
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0603P)²+0.2847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_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 0.03095(3) 0.17001(3) 0.90999(3) 0.01230(13) Uani 1 1 d . . . . .
N11 N 0.1168(3) 0.0287(3) 1.0793(2) 0.0156(5) Uani 1 1 d . . . . .
N12 N 0.1726(3) 0.0707(3) 1.1821(2) 0.0155(5) Uani 1 1 d . . . . .
N13 N 0.2280(3) 0.1042(3) 1.2818(3) 0.0246(6) Uani 1 1 d . . . . .
N21 N -0.1015(3) 0.3444(3) 1.0212(2) 0.0187(5) Uani 1 1 d . . . . .
N22 N -0.0913(3) 0.3759(3) 1.1431(2) 0.0156(5) Uani 1 1 d . . . . .
N23 N -0.0879(3) 0.4133(3) 1.2619(2) 0.0213(5) Uani 1 1 d . . . . .
N1 N 0.2348(3) 0.0980(3) 0.7701(2) 0.0143(5) Uani 1 1 d . . . . .
N2 N -0.0569(3) 0.2936(3) 0.7302(2) 0.0140(5) Uani 1 1 d D . . . .
H91 H -0.035(4) 0.380(2) 0.740(4) 0.021 Uiso 1 1 d D U . . .
C1 C 0.2124(3) 0.2034(3) 0.6336(3) 0.0162(5) Uani 1 1 d . . . . .
H1A H 0.281076 0.152932 0.551333 0.019 Uiso 1 1 calc R U . . .
H1B H 0.244078 0.305629 0.646417 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0402(3) 0.2331(3) 0.5987(3) 0.0170(6) Uani 1 1 d . . . . .
H2A H 0.022397 0.312017 0.514058 0.020 Uiso 1 1 calc R U . . .
H2B H 0.010955 0.133302 0.573963 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3809(3) 0.1149(3) 0.8383(3) 0.0172(6) Uani 1 1 d . . . . .
H3A H 0.471647 0.102634 0.762760 0.021 Uiso 1 1 calc R U . . .
H3B H 0.404629 0.027745 0.915335 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3683(3) 0.2715(4) 0.9056(3) 0.0215(6) Uani 1 1 d . . . . .
H4A H 0.359122 0.357805 0.828161 0.032 Uiso 1 1 calc R U . . .
H4B H 0.463792 0.269554 0.957056 0.032 Uiso 1 1 calc R U . . .
H4C H 0.273914 0.288879 0.975109 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2413(3) -0.0710(3) 0.7414(3) 0.0170(5) Uani 1 1 d . . . . .
H5A H 0.140449 -0.078687 0.700752 0.020 Uiso 1 1 calc R U . . .
H5B H 0.246091 -0.134678 0.836484 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3796(3) -0.1468(3) 0.6376(3) 0.0232(6) Uani 1 1 d . . . . .
H6A H 0.371708 -0.091116 0.540219 0.035 Uiso 1 1 calc R U . . .
H6B H 0.374941 -0.258833 0.630833 0.035 Uiso 1 1 calc R U . . .
H6C H 0.480758 -0.139172 0.675255 0.035 Uiso 1 1 calc R U . . .
C7 C -0.2313(3) 0.3159(3) 0.7215(3) 0.0188(6) Uani 1 1 d . . . . .
H7A H -0.284534 0.327467 0.821375 0.023 Uiso 1 1 calc R U . . .
H7B H -0.256366 0.219726 0.684354 0.023 Uiso 1 1 calc R U . . .
C8 C -0.2984(3) 0.4596(4) 0.6232(3) 0.0235(6) Uani 1 1 d . . . . .
H8A H -0.275364 0.555618 0.659992 0.035 Uiso 1 1 calc R U . . .
H8B H -0.413892 0.468562 0.622926 0.035 Uiso 1 1 calc R U . . .
H8C H -0.249100 0.447369 0.523255 0.035 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 N21 1.991(2) . ?
Cu1 N11 1.995(2) . ?
Cu1 N2 2.011(2) . ?
Cu1 N1 2.096(2) . ?
Cu1 N11 2.312(2) 2_557 ?
N11 N12 1.209(3) . ?
N12 N13 1.152(3) . ?
N21 N22 1.189(3) . ?
N22 N23 1.168(3) . ?
N1 C1 1.487(3) . ?
N1 C5 1.490(3) . ?
N1 C3 1.491(3) . ?
N2 C2 1.475(3) . ?
N2 C7 1.481(3) . ?
N2 H91 0.819(14) . ?
C1 C2 1.510(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.517(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
N21 Cu1 N11 98.48(9) . . ?
N21 Cu1 N2 85.86(9) . . ?
N11 Cu1 N2 174.54(9) . . ?
N21 Cu1 N1 146.90(9) . . ?
N11 Cu1 N1 93.43(9) . . ?
N2 Cu1 N1 84.61(9) . . ?
N21 Cu1 N11 106.18(9) . 2_557 ?
N11 Cu1 N11 78.23(9) . 2_557 ?
N2 Cu1 N11 97.41(8) . 2_557 ?
N1 Cu1 N11 106.45(8) . 2_557 ?
N12 N11 Cu1 125.55(18) . . ?
N12 N11 Cu1 125.60(17) . 2_557 ?
Cu1 N11 Cu1 101.77(9) . 2_557 ?
N13 N12 N11 177.1(3) . . ?
N22 N21 Cu1 128.48(19) . . ?
N23 N22 N21 176.4(3) . . ?
C1 N1 C5 111.2(2) . . ?
C1 N1 C3 111.2(2) . . ?
C5 N1 C3 110.3(2) . . ?
C1 N1 Cu1 105.56(16) . . ?
C5 N1 Cu1 107.78(15) . . ?
C3 N1 Cu1 110.62(16) . . ?
C2 N2 C7 115.0(2) . . ?
C2 N2 Cu1 109.41(16) . . ?
C7 N2 Cu1 116.37(16) . . ?
C2 N2 H91 106(2) . . ?
C7 N2 H91 108(2) . . ?
Cu1 N2 H91 101(2) . . ?
N1 C1 C2 110.0(2) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 107.1(2) . . ?
N2 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 C4 114.2(2) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
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 . . ?
N1 C5 C6 116.6(2) . . ?
N1 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
N1 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 113.4(2) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C5 N1 C1 C2 78.2(3) . . . . ?
C3 N1 C1 C2 -158.4(2) . . . . ?
Cu1 N1 C1 C2 -38.4(2) . . . . ?
C7 N2 C2 C1 -174.6(2) . . . . ?
Cu1 N2 C2 C1 -41.5(2) . . . . ?
N1 C1 C2 N2 54.0(3) . . . . ?
C1 N1 C3 C4 70.6(3) . . . . ?
C5 N1 C3 C4 -165.6(2) . . . . ?
Cu1 N1 C3 C4 -46.4(2) . . . . ?
C1 N1 C5 C6 63.2(3) . . . . ?
C3 N1 C5 C6 -60.7(3) . . . . ?
Cu1 N1 C5 C6 178.43(19) . . . . ?
C2 N2 C7 C8 -74.1(3) . . . . ?
Cu1 N2 C7 C8 156.13(19) . . . . ?

_refine_diff_density_max         1.068
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_s2744a
_database_code_depnum_ccdc_archive 'CCDC 1555780'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(N3)(en(isopropyl)2]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H40 Cu2 N16'
_chemical_formula_sum            'C16 H40 Cu2 N16'
_chemical_formula_weight         583.74

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'
Cu Cu 0.3201 1.2651 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.8730(10)
_cell_length_b                   12.0334(11)
_cell_length_c                   19.5852(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.191(9)
_cell_angle_gamma                90
_cell_volume                     2673.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5288
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18282
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         26.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5343
_reflns_number_gt                4969
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0211P)²+7.6125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5343
_refine_ls_number_parameters     327
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.114
_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 0.85975(3) 0.19851(3) 0.21300(2) 0.01324(10) Uani 1 1 d . . . . .
Cu2 Cu 1.13134(3) 0.09017(3) 0.25011(2) 0.01331(10) Uani 1 1 d . . . . .
N11 N 0.9730(2) 0.0659(2) 0.17884(13) 0.0164(5) Uani 1 1 d . . . . .
N12 N 0.9521(2) -0.0196(2) 0.14473(14) 0.0170(5) Uani 1 1 d . . . . .
N13 N 0.9306(3) -0.0992(2) 0.11095(16) 0.0263(6) Uani 1 1 d . . . . .
N21 N 0.8786(2) 0.3277(2) 0.15478(15) 0.0205(6) Uani 1 1 d . . . . .
N22 N 0.9715(2) 0.3688(2) 0.15931(14) 0.0180(5) Uani 1 1 d . . . . .
N23 N 1.0609(3) 0.4104(3) 0.16188(18) 0.0305(7) Uani 1 1 d . . . . .
N31 N 1.0203(2) 0.2205(2) 0.28433(14) 0.0169(5) Uani 1 1 d . . . . .
N32 N 1.0445(2) 0.3077(2) 0.31588(14) 0.0181(5) Uani 1 1 d . . . . .
N33 N 1.0681(3) 0.3890(2) 0.34632(18) 0.0324(7) Uani 1 1 d . . . . .
N41 N 1.1253(2) -0.0627(2) 0.29122(14) 0.0183(5) Uani 1 1 d . . . . .
N42 N 1.0355(2) -0.0959(2) 0.29987(14) 0.0184(5) Uani 1 1 d . . . . .
N43 N 0.9487(3) -0.1296(2) 0.30811(18) 0.0302(7) Uani 1 1 d . . . . .
N1 N 0.6914(2) 0.1777(2) 0.14968(14) 0.0154(5) Uani 1 1 d D . . . .
H91 H 0.653(3) 0.224(2) 0.1655(19) 0.023 Uiso 1 1 d D U . . .
N2 N 0.8060(2) 0.0981(2) 0.28300(14) 0.0165(5) Uani 1 1 d D . . . .
H92 H 0.849(3) 0.043(2) 0.284(2) 0.025 Uiso 1 1 d D U . . .
N3 N 1.2890(2) 0.1177(2) 0.32615(13) 0.0159(5) Uani 1 1 d D . . . .
H93 H 1.318(3) 0.0540(17) 0.331(2) 0.024 Uiso 1 1 d D U . . .
N4 N 1.2036(2) 0.1789(2) 0.18376(13) 0.0149(5) Uani 1 1 d D . . . .
H94 H 1.192(3) 0.2459(14) 0.190(2) 0.022 Uiso 1 1 d D U . . .
C1 C 0.6546(3) 0.0681(3) 0.16964(17) 0.0207(7) Uani 1 1 d . . . . .
H1A H 0.699001 0.008117 0.154437 0.025 Uiso 1 1 calc R U . . .
H1B H 0.569406 0.056320 0.146207 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6805(3) 0.0674(3) 0.25030(17) 0.0216(7) Uani 1 1 d . . . . .
H2A H 0.628814 0.121212 0.264767 0.026 Uiso 1 1 calc R U . . .
H2B H 0.665368 -0.007470 0.266659 0.026 Uiso 1 1 calc R U . . .
C3 C 1.3632(3) 0.1858(3) 0.29338(16) 0.0184(6) Uani 1 1 d . . . . .
H3A H 1.447554 0.169051 0.316575 0.022 Uiso 1 1 calc R U . . .
H3B H 1.350124 0.265708 0.300331 0.022 Uiso 1 1 calc R U . . .
C4 C 1.3316(3) 0.1599(3) 0.21438(16) 0.0173(6) Uani 1 1 d . . . . .
H4A H 1.376146 0.208772 0.190962 0.021 Uiso 1 1 calc R U . . .
H4B H 1.351153 0.081655 0.207069 0.021 Uiso 1 1 calc R U . . .
C5 C 1.1557(3) 0.1600(3) 0.10471(16) 0.0181(6) Uani 1 1 d . . . . .
H5 H 1.068457 0.171566 0.091065 0.022 Uiso 1 1 calc R U . . .
C6 C 1.1772(3) 0.0408(3) 0.08561(18) 0.0240(7) Uani 1 1 d . . . . .
H6A H 1.261618 0.029577 0.092665 0.036 Uiso 1 1 calc R U . . .
H6B H 1.133535 0.026513 0.035499 0.036 Uiso 1 1 calc R U . . .
H6C H 1.150210 -0.010537 0.116366 0.036 Uiso 1 1 calc R U . . .
C7 C 1.2059(3) 0.2434(3) 0.06205(18) 0.0280(8) Uani 1 1 d . . . . .
H7A H 1.191511 0.319271 0.075703 0.042 Uiso 1 1 calc R U . . .
H7B H 1.167389 0.232917 0.010829 0.042 Uiso 1 1 calc R U . . .
H7C H 1.290971 0.231443 0.072386 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6629(3) 0.1989(3) 0.07117(16) 0.0193(6) Uani 1 1 d . . . . .
H8 H 0.690470 0.275894 0.065543 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7296(3) 0.1214(3) 0.03614(17) 0.0247(7) Uani 1 1 d . . . . .
H9A H 0.814461 0.129319 0.059405 0.037 Uiso 1 1 calc R U . . .
H9B H 0.711783 0.140146 -0.014637 0.037 Uiso 1 1 calc R U . . .
H9C H 0.705791 0.044515 0.040966 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5307(3) 0.1965(3) 0.03388(19) 0.0321(8) Uani 1 1 d . . . . .
H10A H 0.500115 0.121820 0.037579 0.048 Uiso 1 1 calc R U . . .
H10B H 0.515710 0.216000 -0.016607 0.048 Uiso 1 1 calc R U . . .
H10C H 0.491201 0.250200 0.056679 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8339(3) 0.1428(3) 0.35745(17) 0.0200(6) Uani 1 1 d . . . . .
H11 H 0.921603 0.148595 0.376662 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7927(4) 0.0658(3) 0.40715(19) 0.0354(9) Uani 1 1 d . . . . .
H12A H 0.706325 0.063887 0.392568 0.053 Uiso 1 1 calc R U . . .
H12B H 0.822179 0.093273 0.456325 0.053 Uiso 1 1 calc R U . . .
H12C H 0.823101 -0.009295 0.404480 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7843(3) 0.2592(3) 0.35633(19) 0.0263(7) Uani 1 1 d . . . . .
H13A H 0.815437 0.306777 0.325529 0.039 Uiso 1 1 calc R U . . .
H13B H 0.807351 0.289436 0.404959 0.039 Uiso 1 1 calc R U . . .
H13C H 0.698119 0.256527 0.337784 0.039 Uiso 1 1 calc R U . . .
C14 C 1.2136(3) 0.0868(3) 0.42994(18) 0.0249(7) Uani 1 1 d . . . . .
H14A H 1.132575 0.086825 0.398079 0.037 Uiso 1 1 calc R U . . .
H14B H 1.214498 0.115730 0.476869 0.037 Uiso 1 1 calc R U . . .
H14C H 1.244453 0.010711 0.435201 0.037 Uiso 1 1 calc R U . . .
C15 C 1.2904(3) 0.1601(3) 0.39833(16) 0.0186(6) Uani 1 1 d . . . . .
H15 H 1.256161 0.236652 0.392271 0.022 Uiso 1 1 calc R U . . .
C16 C 1.4151(3) 0.1668(3) 0.44926(18) 0.0285(8) Uani 1 1 d . . . . .
H16A H 1.453463 0.094170 0.451921 0.043 Uiso 1 1 calc R U . . .
H16B H 1.411896 0.188341 0.496908 0.043 Uiso 1 1 calc R U . . .
H16C H 1.460268 0.222347 0.431714 0.043 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 N21 1.979(3) . ?
Cu1 N31 2.020(3) . ?
Cu1 N1 2.033(3) . ?
Cu1 N2 2.065(3) . ?
Cu1 N11 2.309(3) . ?
Cu2 N11 2.005(3) . ?
Cu2 N41 2.018(3) . ?
Cu2 N3 2.045(3) . ?
Cu2 N4 2.056(3) . ?
Cu2 N31 2.274(3) . ?
N11 N12 1.211(4) . ?
N12 N13 1.150(4) . ?
N21 N22 1.188(4) . ?
N22 N23 1.162(4) . ?
N31 N32 1.209(4) . ?
N32 N33 1.137(4) . ?
N41 N42 1.196(4) . ?
N42 N43 1.163(4) . ?
N1 C1 1.478(4) . ?
N1 C8 1.495(4) . ?
N1 H91 0.840(14) . ?
N2 C2 1.484(4) . ?
N2 C11 1.497(4) . ?
N2 H92 0.842(14) . ?
N3 C3 1.482(4) . ?
N3 C15 1.498(4) . ?
N3 H93 0.836(15) . ?
N4 C4 1.477(4) . ?
N4 C5 1.501(4) . ?
N4 H94 0.833(14) . ?
C1 C2 1.518(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(4) . ?
C5 C7 1.536(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.513(4) . ?
C8 C10 1.523(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.517(5) . ?
C11 C12 1.525(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.525(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
N21 Cu1 N31 92.94(11) . . ?
N21 Cu1 N1 90.19(11) . . ?
N31 Cu1 N1 174.21(10) . . ?
N21 Cu1 N2 162.16(11) . . ?
N31 Cu1 N2 91.78(11) . . ?
N1 Cu1 N2 83.80(10) . . ?
N21 Cu1 N11 101.62(10) . . ?
N31 Cu1 N11 77.28(9) . . ?
N1 Cu1 N11 106.86(10) . . ?
N2 Cu1 N11 96.20(10) . . ?
N11 Cu2 N41 90.46(11) . . ?
N11 Cu2 N3 177.28(10) . . ?
N41 Cu2 N3 89.44(10) . . ?
N11 Cu2 N4 96.70(10) . . ?
N41 Cu2 N4 142.83(10) . . ?
N3 Cu2 N4 85.00(10) . . ?
N11 Cu2 N31 78.44(10) . . ?
N41 Cu2 N31 114.77(10) . . ?
N3 Cu2 N31 99.15(10) . . ?
N4 Cu2 N31 102.40(10) . . ?
N12 N11 Cu2 120.3(2) . . ?
N12 N11 Cu1 134.8(2) . . ?
Cu2 N11 Cu1 101.77(10) . . ?
N13 N12 N11 178.4(3) . . ?
N22 N21 Cu1 123.0(2) . . ?
N23 N22 N21 178.1(3) . . ?
N32 N31 Cu1 120.0(2) . . ?
N32 N31 Cu2 132.8(2) . . ?
Cu1 N31 Cu2 102.51(10) . . ?
N33 N32 N31 179.1(4) . . ?
N42 N41 Cu2 120.0(2) . . ?
N43 N42 N41 179.1(3) . . ?
C1 N1 C8 115.4(2) . . ?
C1 N1 Cu1 105.21(19) . . ?
C8 N1 Cu1 119.28(19) . . ?
C1 N1 H91 105(3) . . ?
C8 N1 H91 106(3) . . ?
Cu1 N1 H91 104(3) . . ?
C2 N2 C11 114.5(2) . . ?
C2 N2 Cu1 109.08(19) . . ?
C11 N2 Cu1 114.44(19) . . ?
C2 N2 H92 110(3) . . ?
C11 N2 H92 108(3) . . ?
Cu1 N2 H92 99(3) . . ?
C3 N3 C15 112.3(2) . . ?
C3 N3 Cu2 107.93(18) . . ?
C15 N3 Cu2 119.66(19) . . ?
C3 N3 H93 106(3) . . ?
C15 N3 H93 109(3) . . ?
Cu2 N3 H93 101(3) . . ?
C4 N4 C5 115.2(2) . . ?
C4 N4 Cu2 103.54(18) . . ?
C5 N4 Cu2 118.12(19) . . ?
C4 N4 H94 107(3) . . ?
C5 N4 H94 106(3) . . ?
Cu2 N4 H94 107(3) . . ?
N1 C1 C2 107.2(2) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 108.4(3) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N3 C3 C4 109.2(2) . . ?
N3 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N3 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N4 C4 C3 107.4(2) . . ?
N4 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
N4 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N4 C5 C6 110.9(2) . . ?
N4 C5 C7 111.8(3) . . ?
C6 C5 C7 111.2(3) . . ?
N4 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C7 C5 H5 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 111.8(3) . . ?
N1 C8 C10 112.2(3) . . ?
C9 C8 C10 112.0(3) . . ?
N1 C8 H8 106.8 . . ?
C9 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 110.2(3) . . ?
N2 C11 C12 112.5(3) . . ?
C13 C11 C12 112.0(3) . . ?
N2 C11 H11 107.3 . . ?
C13 C11 H11 107.3 . . ?
C12 C11 H11 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C14 110.2(3) . . ?
N3 C15 C16 111.9(3) . . ?
C14 C15 C16 110.3(3) . . ?
N3 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C8 N1 C1 C2 -174.7(3) . . . . ?
Cu1 N1 C1 C2 51.6(3) . . . . ?
C11 N2 C2 C1 157.8(3) . . . . ?
Cu1 N2 C2 C1 28.1(3) . . . . ?
N1 C1 C2 N2 -53.5(3) . . . . ?
C15 N3 C3 C4 -164.1(2) . . . . ?
Cu2 N3 C3 C4 -30.1(3) . . . . ?
C5 N4 C4 C3 178.6(2) . . . . ?
Cu2 N4 C4 C3 -50.9(2) . . . . ?
N3 C3 C4 N4 55.6(3) . . . . ?
C4 N4 C5 C6 59.8(3) . . . . ?
Cu2 N4 C5 C6 -63.3(3) . . . . ?
C4 N4 C5 C7 -65.0(3) . . . . ?
Cu2 N4 C5 C7 171.9(2) . . . . ?
C1 N1 C8 C9 -65.0(3) . . . . ?
Cu1 N1 C8 C9 61.9(3) . . . . ?
C1 N1 C8 C10 61.8(4) . . . . ?
Cu1 N1 C8 C10 -171.3(2) . . . . ?
C2 N2 C11 C13 -72.6(3) . . . . ?
Cu1 N2 C11 C13 54.3(3) . . . . ?
C2 N2 C11 C12 53.1(4) . . . . ?
Cu1 N2 C11 C12 -179.9(2) . . . . ?
C3 N3 C15 C14 -179.5(3) . . . . ?
Cu2 N3 C15 C14 52.4(3) . . . . ?
C3 N3 C15 C16 -56.4(3) . . . . ?
Cu2 N3 C15 C16 175.6(2) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_s2915a
_database_code_depnum_ccdc_archive 'CCDC 1555782'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(ambza)(N3)2]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 Cu N8'
_chemical_formula_sum            'C7 H10 Cu N8'
_chemical_formula_weight         269.77

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'

_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                   12.3260(14)
_cell_length_b                   6.8100(10)
_cell_length_c                   13.4660(16)
_cell_angle_alpha                90
_cell_angle_beta                 117.036(3)
_cell_angle_gamma                90
_cell_volume                     1006.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.155
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_T_max  0.8524
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7340
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1988
_reflns_number_gt                1722
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0453P)²+1.4033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1988
_refine_ls_number_parameters     157
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.116
_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 0.04607(4) 0.33116(6) 0.10513(4) 0.01312(17) Uani 1 1 d . . . . .
N11 N -0.0313(3) 0.5997(4) 0.0783(2) 0.0144(7) Uani 1 1 d . . . . .
N12 N -0.0396(3) 0.7046(4) 0.1458(2) 0.0132(7) Uani 1 1 d . . . . .
N13 N -0.0487(3) 0.8129(4) 0.2076(3) 0.0187(7) Uani 1 1 d . . . . .
N21 N -0.1183(3) 0.1979(4) 0.0302(2) 0.0151(7) Uani 1 1 d . . . . .
N22 N -0.1802(3) 0.1809(4) 0.0785(3) 0.0170(7) Uani 1 1 d . . . . .
N23 N -0.2426(3) 0.1633(5) 0.1210(3) 0.0217(7) Uani 1 1 d . . . . .
N1 N 0.2133(3) 0.4651(5) 0.1538(3) 0.0151(6) Uani 1 1 d D . . . .
H90 H 0.245(3) 0.497(6) 0.2314(12) 0.023 Uiso 1 1 d D U . . .
H91 H 0.193(4) 0.584(4) 0.110(3) 0.023 Uiso 1 1 d D U . . .
N2 N 0.1276(3) 0.0690(4) 0.1561(3) 0.0142(7) Uani 1 1 d D . . . .
H93 H 0.077(3) 0.003(5) 0.183(3) 0.021 Uiso 1 1 d D U . . .
H92 H 0.121(4) -0.009(5) 0.095(2) 0.021 Uiso 1 1 d D U . . .
C1 C 0.3026(3) 0.3485(5) 0.1384(3) 0.0136(7) Uani 1 1 d . . . . .
C2 C 0.3299(3) 0.1605(6) 0.1860(3) 0.0167(8) Uani 1 1 d . . . . .
C3 C 0.4398(3) 0.2965(6) 0.0585(3) 0.0195(8) Uani 1 1 d . . . . .
H3 H 0.475846 0.341581 0.013574 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4139(3) 0.0451(6) 0.1704(3) 0.0173(8) Uani 1 1 d . . . . .
H4 H 0.432684 -0.082380 0.202397 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3562(3) 0.4147(6) 0.0736(3) 0.0192(8) Uani 1 1 d . . . . .
H5 H 0.335893 0.540541 0.039579 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4706(3) 0.1132(6) 0.1088(3) 0.0193(8) Uani 1 1 d . . . . .
H6 H 0.530164 0.035019 0.101080 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2574(3) 0.0803(6) 0.2410(3) 0.0173(8) Uani 1 1 d . . . . .
H13A H 0.287582 -0.051923 0.271728 0.021 Uiso 1 1 calc R U . . .
H13B H 0.265799 0.167129 0.303078 0.021 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 N2 2.010(3) . ?
Cu1 N11 2.018(3) . ?
Cu1 N21 2.022(3) . ?
Cu1 N1 2.069(3) . ?
Cu1 N11 2.439(3) 3_565 ?
Cu1 N13 2.510(3) 2_545 ?
N11 N12 1.196(4) . ?
N12 N13 1.155(4) . ?
N21 N22 1.212(4) . ?
N22 N23 1.155(4) . ?
N1 C1 1.446(5) . ?
N1 H90 0.960(10) . ?
N1 H91 0.967(10) . ?
N2 C13 1.487(5) . ?
N2 H93 0.962(10) . ?
N2 H92 0.958(10) . ?
C1 C5 1.388(5) . ?
C1 C2 1.403(5) . ?
C2 C4 1.390(5) . ?
C2 C13 1.499(5) . ?
C3 C6 1.389(5) . ?
C3 C5 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.385(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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 N11 171.19(12) . . ?
N2 Cu1 N21 90.20(12) . . ?
N11 Cu1 N21 91.87(12) . . ?
N2 Cu1 N1 90.70(13) . . ?
N11 Cu1 N1 88.79(12) . . ?
N21 Cu1 N1 169.66(12) . . ?
N2 Cu1 N11 108.24(11) . 3_565 ?
N11 Cu1 N11 80.36(12) . 3_565 ?
N21 Cu1 N11 89.11(11) . 3_565 ?
N1 Cu1 N11 80.82(11) . 3_565 ?
N2 Cu1 N13 80.59(11) . 2_545 ?
N11 Cu1 N13 90.78(11) . 2_545 ?
N21 Cu1 N13 91.81(11) . 2_545 ?
N1 Cu1 N13 98.50(11) . 2_545 ?
N11 Cu1 N13 171.12(10) 3_565 2_545 ?
N12 N11 Cu1 127.0(2) . . ?
N12 N11 Cu1 131.4(2) . 3_565 ?
Cu1 N11 Cu1 99.64(12) . 3_565 ?
N13 N12 N11 176.9(3) . . ?
N22 N21 Cu1 120.4(2) . . ?
N23 N22 N21 177.6(4) . . ?
C1 N1 Cu1 115.2(2) . . ?
C1 N1 H90 109(2) . . ?
Cu1 N1 H90 108(2) . . ?
C1 N1 H91 112(2) . . ?
Cu1 N1 H91 104(2) . . ?
H90 N1 H91 110(4) . . ?
C13 N2 Cu1 114.4(2) . . ?
C13 N2 H93 113(2) . . ?
Cu1 N2 H93 104(2) . . ?
C13 N2 H92 109(2) . . ?
Cu1 N2 H92 112(2) . . ?
H93 N2 H92 105(3) . . ?
C5 C1 C2 120.0(3) . . ?
C5 C1 N1 121.5(3) . . ?
C2 C1 N1 118.4(3) . . ?
C4 C2 C1 119.2(3) . . ?
C4 C2 C13 121.4(3) . . ?
C1 C2 C13 119.0(3) . . ?
C6 C3 C5 120.3(4) . . ?
C6 C3 H3 119.8 . . ?
C5 C3 H3 119.8 . . ?
C6 C4 C2 121.0(4) . . ?
C6 C4 H4 119.5 . . ?
C2 C4 H4 119.5 . . ?
C1 C5 C3 120.0(4) . . ?
C1 C5 H5 120.0 . . ?
C3 C5 H5 120.0 . . ?
C4 C6 C3 119.5(4) . . ?
C4 C6 H6 120.3 . . ?
C3 C6 H6 120.3 . . ?
N2 C13 C2 108.3(3) . . ?
N2 C13 H13A 110.0 . . ?
C2 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
C2 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?

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 N1 C1 C5 122.3(3) . . . . ?
Cu1 N1 C1 C2 -54.4(4) . . . . ?
C5 C1 C2 C4 2.1(5) . . . . ?
N1 C1 C2 C4 178.8(3) . . . . ?
C5 C1 C2 C13 -170.9(3) . . . . ?
N1 C1 C2 C13 5.8(5) . . . . ?
C1 C2 C4 C6 0.0(6) . . . . ?
C13 C2 C4 C6 172.9(3) . . . . ?
C2 C1 C5 C3 -1.9(5) . . . . ?
N1 C1 C5 C3 -178.5(3) . . . . ?
C6 C3 C5 C1 -0.6(6) . . . . ?
C2 C4 C6 C3 -2.4(6) . . . . ?
C5 C3 C6 C4 2.7(6) . . . . ?
Cu1 N2 C13 C2 -69.4(3) . . . . ?
C4 C2 C13 N2 -112.2(4) . . . . ?
C1 C2 C13 N2 60.6(4) . . . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_s2743a
_database_code_depnum_ccdc_archive 'CCDC 1555781'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu2(N3)3(Et2,Me-en)2]n(ClO4)n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H36 Cu2 N13, Cl O4'
_chemical_formula_sum            'C14 H36 Cl Cu2 N13 O4'
_chemical_formula_weight         613.11

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'

_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                   7.8921(9)
_cell_length_b                   12.8529(12)
_cell_length_c                   13.2899(14)
_cell_angle_alpha                70.941(13)
_cell_angle_beta                 82.294(14)
_cell_angle_gamma                82.146(14)
_cell_volume                     1256.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.847
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10079
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         26.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5039
_reflns_number_gt                4643
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0561P)²+2.8965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5039
_refine_ls_number_parameters     319
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_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 0.39086(4) 0.10322(3) 0.64122(3) 0.01606(11) Uani 1 1 d . . . . .
Cu2 Cu 0.66148(4) 0.45454(3) 0.34046(3) 0.01399(11) Uani 1 1 d . . . . .
N11 N 0.6334(3) 0.0780(2) 0.5843(2) 0.0213(5) Uani 1 1 d . . . . .
N12 N 0.6688(3) 0.0450(2) 0.5093(2) 0.0174(5) Uani 1 1 d . . . . .
N13 N 0.7114(3) 0.0135(2) 0.4362(2) 0.0237(6) Uani 1 1 d . . . . .
N21 N 0.3461(3) 0.2470(2) 0.5257(2) 0.0243(6) Uani 1 1 d . . . . .
N22 N 0.4217(3) 0.2811(2) 0.4398(2) 0.0173(5) Uani 1 1 d . . . . .
N23 N 0.4892(3) 0.3200(2) 0.3542(2) 0.0195(5) Uani 1 1 d . . . . .
N31 N 0.6899(3) 0.3920(2) 0.4954(2) 0.0185(5) Uani 1 1 d . . . . .
N32 N 0.6017(3) 0.4134(2) 0.56607(19) 0.0169(5) Uani 1 1 d . . . . .
N33 N 0.5227(4) 0.4279(2) 0.6426(2) 0.0242(6) Uani 1 1 d . . . . .
N1 N 0.4406(3) -0.0098(2) 0.7906(2) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.1550(3) 0.1273(2) 0.7138(2) 0.0197(5) Uani 1 1 d D . . . .
H91 H 0.149(5) 0.183(2) 0.735(3) 0.030 Uiso 1 1 d D U . . .
N3 N 0.9033(3) 0.3816(2) 0.30724(19) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.6567(3) 0.5189(2) 0.1814(2) 0.0177(5) Uani 1 1 d D . . . .
H92 H 0.700(5) 0.5804(19) 0.159(3) 0.027 Uiso 1 1 d D U . . .
C3 C 1.0341(4) 0.4142(3) 0.3598(3) 0.0210(6) Uani 1 1 d . . . . .
H3A H 1.150113 0.395186 0.327864 0.025 Uiso 1 1 calc R U . . .
H3B H 1.025978 0.370696 0.436654 0.025 Uiso 1 1 calc R U . . .
C1 C 0.8965(4) 0.2587(2) 0.3478(3) 0.0199(6) Uani 1 1 d . . . . .
H1A H 0.813362 0.239720 0.308535 0.024 Uiso 1 1 calc R U . . .
H1B H 0.851365 0.237757 0.424105 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5886(4) 0.0198(3) 0.8306(3) 0.0211(6) Uani 1 1 d . . . . .
H7A H 0.696274 -0.000538 0.790768 0.025 Uiso 1 1 calc R U . . .
H7B H 0.593894 -0.023768 0.907026 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9406(4) 0.4218(3) 0.1882(2) 0.0220(6) Uani 1 1 d . . . . .
H6A H 1.019697 0.365760 0.164513 0.026 Uiso 1 1 calc R U . . .
H6B H 0.997223 0.490962 0.166607 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7756(4) 0.4427(3) 0.1358(2) 0.0211(6) Uani 1 1 d . . . . .
H5A H 0.797956 0.476440 0.057406 0.025 Uiso 1 1 calc R U . . .
H5B H 0.724929 0.372373 0.150086 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4799(4) -0.1225(2) 0.7774(2) 0.0198(6) Uani 1 1 d . . . . .
H9A H 0.573224 -0.118644 0.718858 0.024 Uiso 1 1 calc R U . . .
H9B H 0.376887 -0.141204 0.754408 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0133(4) 0.5367(3) 0.3490(3) 0.0260(7) Uani 1 1 d . . . . .
H4A H 1.035231 0.580137 0.273615 0.039 Uiso 1 1 calc R U . . .
H4B H 1.095212 0.551259 0.390840 0.039 Uiso 1 1 calc R U . . .
H4C H 0.895939 0.557469 0.375620 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5333(5) -0.2167(3) 0.8759(3) 0.0294(7) Uani 1 1 d . . . . .
H10A H 0.636174 -0.200048 0.899378 0.044 Uiso 1 1 calc R U . . .
H10B H 0.558418 -0.285719 0.858039 0.044 Uiso 1 1 calc R U . . .
H10C H 0.439720 -0.224629 0.933499 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5771(4) 0.1422(3) 0.8189(3) 0.0265(7) Uani 1 1 d . . . . .
H8A H 0.572914 0.185904 0.743330 0.040 Uiso 1 1 calc R U . . .
H8B H 0.678099 0.157289 0.845508 0.040 Uiso 1 1 calc R U . . .
H8C H 0.472839 0.162407 0.860306 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2810(4) -0.0061(3) 0.8645(2) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.285693 0.049359 0.900843 0.025 Uiso 1 1 calc R U . . .
H11B H 0.272507 -0.079188 0.919754 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1256(4) 0.0241(3) 0.8018(3) 0.0231(7) Uani 1 1 d . . . . .
H12A H 0.111346 -0.035731 0.772901 0.028 Uiso 1 1 calc R U . . .
H12B H 0.020589 0.035410 0.848426 0.028 Uiso 1 1 calc R U . . .
C2 C 1.0662(4) 0.1885(3) 0.3378(3) 0.0256(7) Uani 1 1 d . . . . .
H2A H 1.113015 0.208047 0.262650 0.038 Uiso 1 1 calc R U . . .
H2B H 1.046817 0.110070 0.364206 0.038 Uiso 1 1 calc R U . . .
H2C H 1.147929 0.202409 0.380279 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4872(4) 0.5423(3) 0.1400(2) 0.0232(7) Uani 1 1 d . . . . .
H15A H 0.501591 0.569027 0.061640 0.035 Uiso 1 1 calc R U . . .
H15B H 0.418008 0.598919 0.166563 0.035 Uiso 1 1 calc R U . . .
H15C H 0.428994 0.474484 0.164168 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0101(4) 0.1634(3) 0.6465(3) 0.0277(7) Uani 1 1 d . . . . .
H13A H 0.004603 0.109621 0.609362 0.042 Uiso 1 1 calc R U . . .
H13B H 0.026987 0.235987 0.593793 0.042 Uiso 1 1 calc R U . . .
H13C H -0.097539 0.168672 0.691674 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.96272(11) 0.75195(6) 0.04607(6) 0.02584(18) Uani 1 1 d . . . . .
O1 O 0.8289(4) 0.7317(2) 0.1357(2) 0.0409(7) Uani 1 1 d . . . . .
O2 O 1.1160(5) 0.7488(6) 0.0815(3) 0.141(3) Uani 1 1 d . . . . .
O3 O 0.9158(5) 0.8537(3) -0.0288(3) 0.0719(12) Uani 1 1 d . . . . .
O4 O 0.9578(8) 0.6658(3) 0.0029(3) 0.104(2) Uani 1 1 d . . . . .


_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 N11 1.986(3) . ?
Cu1 N21 2.003(3) . ?
Cu1 N2 2.012(3) . ?
Cu1 N1 2.092(3) . ?
Cu1 N13 2.350(3) 2_656 ?
Cu2 N31 1.983(2) . ?
Cu2 N33 1.996(3) 2_666 ?
Cu2 N4 2.006(3) . ?
Cu2 N3 2.067(2) . ?
Cu2 N23 2.290(3) . ?
N11 N12 1.191(4) . ?
N12 N13 1.163(4) . ?
N21 N22 1.189(4) . ?
N22 N23 1.169(4) . ?
N31 N32 1.176(4) . ?
N32 N33 1.174(4) . ?
N1 C7 1.487(4) . ?
N1 C11 1.495(4) . ?
N1 C9 1.501(4) . ?
N2 C13 1.477(4) . ?
N2 C12 1.476(4) . ?
N2 H91 0.851(15) . ?
N3 C3 1.494(4) . ?
N3 C6 1.496(4) . ?
N3 C1 1.499(4) . ?
N4 C15 1.471(4) . ?
N4 C5 1.480(4) . ?
N4 H92 0.850(15) . ?
C3 C4 1.521(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 C2 1.524(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 C10 1.527(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 O2 1.346(4) . ?
Cl1 O3 1.398(3) . ?
Cl1 O4 1.411(4) . ?
Cl1 O1 1.462(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
N11 Cu1 N21 93.85(11) . . ?
N11 Cu1 N2 173.85(11) . . ?
N21 Cu1 N2 89.60(11) . . ?
N11 Cu1 N1 90.80(10) . . ?
N21 Cu1 N1 160.57(11) . . ?
N2 Cu1 N1 84.31(10) . . ?
N11 Cu1 N13 94.17(10) . 2_656 ?
N21 Cu1 N13 98.47(11) . 2_656 ?
N2 Cu1 N13 90.36(10) . 2_656 ?
N1 Cu1 N13 100.00(10) . 2_656 ?
N31 Cu2 N33 94.47(10) . 2_666 ?
N31 Cu2 N4 174.59(10) . . ?
N33 Cu2 N4 88.80(11) 2_666 . ?
N31 Cu2 N3 89.53(10) . . ?
N33 Cu2 N3 159.14(11) 2_666 . ?
N4 Cu2 N3 85.91(10) . . ?
N31 Cu2 N23 90.28(10) . . ?
N33 Cu2 N23 98.14(11) 2_666 . ?
N4 Cu2 N23 93.53(10) . . ?
N3 Cu2 N23 102.31(10) . . ?
N12 N11 Cu1 121.3(2) . . ?
N13 N12 N11 176.7(3) . . ?
N12 N13 Cu1 136.5(2) . 2_656 ?
N22 N21 Cu1 129.2(2) . . ?
N23 N22 N21 176.1(3) . . ?
N22 N23 Cu2 114.8(2) . . ?
N32 N31 Cu2 127.4(2) . . ?
N33 N32 N31 174.1(3) . . ?
N32 N33 Cu2 131.4(2) . 2_666 ?
C7 N1 C11 110.9(2) . . ?
C7 N1 C9 110.4(2) . . ?
C11 N1 C9 110.3(2) . . ?
C7 N1 Cu1 110.37(18) . . ?
C11 N1 Cu1 107.08(18) . . ?
C9 N1 Cu1 107.73(18) . . ?
C13 N2 C12 111.3(3) . . ?
C13 N2 Cu1 117.6(2) . . ?
C12 N2 Cu1 106.75(19) . . ?
C13 N2 H91 98(3) . . ?
C12 N2 H91 113(3) . . ?
Cu1 N2 H91 110(3) . . ?
C3 N3 C6 110.5(2) . . ?
C3 N3 C1 110.5(2) . . ?
C6 N3 C1 111.2(2) . . ?
C3 N3 Cu2 110.66(18) . . ?
C6 N3 Cu2 106.14(18) . . ?
C1 N3 Cu2 107.66(17) . . ?
C15 N4 C5 112.8(2) . . ?
C15 N4 Cu2 116.91(19) . . ?
C5 N4 Cu2 105.58(18) . . ?
C15 N4 H92 105(3) . . ?
C5 N4 H92 106(3) . . ?
Cu2 N4 H92 110(3) . . ?
N3 C3 C4 113.5(3) . . ?
N3 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N3 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C1 C2 116.1(3) . . ?
N3 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N3 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N1 C7 C8 112.9(3) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N3 C6 C5 109.9(2) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N4 C5 C6 107.4(2) . . ?
N4 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N4 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N1 C9 C10 116.2(3) . . ?
N1 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
N1 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 C12 109.7(2) . . ?
N1 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C11 107.0(3) . . ?
N2 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
N2 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 Cl1 O3 112.6(3) . . ?
O2 Cl1 O4 112.0(4) . . ?
O3 Cl1 O4 109.7(3) . . ?
O2 Cl1 O1 110.0(2) . . ?
O3 Cl1 O1 108.1(2) . . ?
O4 Cl1 O1 104.0(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
C6 N3 C3 C4 73.5(3) . . . . ?
C1 N3 C3 C4 -162.9(3) . . . . ?
Cu2 N3 C3 C4 -43.8(3) . . . . ?
C3 N3 C1 C2 -55.1(3) . . . . ?
C6 N3 C1 C2 68.1(3) . . . . ?
Cu2 N3 C1 C2 -176.0(2) . . . . ?
C11 N1 C7 C8 -72.2(3) . . . . ?
C9 N1 C7 C8 165.3(3) . . . . ?
Cu1 N1 C7 C8 46.3(3) . . . . ?
C3 N3 C6 C5 -151.0(3) . . . . ?
C1 N3 C6 C5 85.8(3) . . . . ?
Cu2 N3 C6 C5 -31.0(3) . . . . ?
C15 N4 C5 C6 -177.5(2) . . . . ?
Cu2 N4 C5 C6 -48.7(3) . . . . ?
N3 C6 C5 N4 54.2(3) . . . . ?
C7 N1 C9 C10 55.1(3) . . . . ?
C11 N1 C9 C10 -67.8(3) . . . . ?
Cu1 N1 C9 C10 175.6(2) . . . . ?
C7 N1 C11 C12 150.1(3) . . . . ?
C9 N1 C11 C12 -87.3(3) . . . . ?
Cu1 N1 C11 C12 29.6(3) . . . . ?
C13 N2 C12 C11 179.4(3) . . . . ?
Cu1 N2 C12 C11 49.9(3) . . . . ?
N1 C11 C12 N2 -53.3(3) . . . . ?

_refine_diff_density_max         1.803
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.100

