# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sw360ssq
_database_code_depnum_ccdc_archive 'CCDC 1426689'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#==============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                              
 ?                                                                             
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H49 Cl8 Cu4 N13'
_chemical_formula_weight         1069.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.9110(18)
_cell_length_b                   11.271(2)
_cell_length_c                   12.327(3)
_cell_angle_alpha                68.28(3)
_cell_angle_beta                 75.70(3)
_cell_angle_gamma                77.19(3)
_cell_volume                     1102.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6472
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      30.18

_exptl_crystal_description       'box shaped'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             542
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18477
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         30.18
_reflns_number_total             6472
_reflns_number_gt                4689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;                                                                               
 Refinement of F² against ALL reflections.  The weighted R-factor wR and      
 goodness of fit S are based on F², conventional R-factors R are based        
 on F, with F set to zero for negative F². The threshold expression of        
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is     
 not relevant to the choice of reflections for refinement.  R-factors based     
 on F² are statistically about twice as large as those based on F, and R-     
 factors based on ALL data will be even larger.                                 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0496P)²+3.8567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6472
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.95338(5) 0.32954(5) 0.34373(4) 0.02074(13) Uani 1 1 d . . .
Cu2 Cu 0.09172(11) 0.86039(7) 0.02135(7) 0.0622(3) Uani 1 1 d . . .
Cl1 Cl 1.11903(12) 0.18374(10) 0.45076(9) 0.0274(2) Uani 1 1 d . . .
Cl2 Cl 0.75593(14) 0.34853(13) 0.48820(11) 0.0474(4) Uani 1 1 d . . .
Cl3 Cl 0.23726(12) 0.67646(10) 0.03567(11) 0.0312(2) Uani 1 1 d . . .
Cl4 Cl -0.17368(12) 0.93097(11) 0.06236(11) 0.0332(2) Uani 1 1 d . . .
N1 N 1.0661(4) 0.2996(3) 0.1932(3) 0.0208(6) Uani 1 1 d . . .
N2 N 1.3220(4) 0.1932(3) 0.1584(3) 0.0246(7) Uani 1 1 d . . .
N3 N 1.1075(4) 0.0790(3) 0.2333(3) 0.0234(7) Uani 1 1 d . . .
N4 N 0.8746(4) 0.4923(3) 0.2249(3) 0.0209(6) Uani 1 1 d . . .
N5 N 0.7893(4) 0.6498(3) 0.3154(3) 0.0262(7) Uani 1 1 d . . .
N6 N 0.6150(4) 0.5959(3) 0.2342(3) 0.0235(7) Uani 1 1 d . . .
C1 C 1.0450(4) 0.3939(4) 0.0936(3) 0.0201(7) Uani 1 1 d . . .
C2 C 0.9269(4) 0.5063(4) 0.1106(3) 0.0200(7) Uani 1 1 d . . .
C3 C 0.8840(4) 0.6074(4) 0.0187(3) 0.0218(7) Uani 0.50 1 d P . 1
H3 H 0.8092 0.6758 0.0303 0.026 Uiso 0.50 1 calc PR . 1
N7 N 0.8840(4) 0.6074(4) 0.0187(3) 0.0218(7) Uani 0.50 1 d P . 2
C4 C 1.1693(5) 0.1868(4) 0.1928(4) 0.0229(8) Uani 1 1 d . . .
C5 C 1.3829(5) 0.3069(4) 0.1532(5) 0.0318(10) Uani 1 1 d . . .
H5A H 1.3697 0.3750 0.0797 0.048 Uiso 1 1 calc R . .
H5B H 1.4920 0.2844 0.1579 0.048 Uiso 1 1 calc R . .
H5C H 1.3265 0.3352 0.2185 0.048 Uiso 1 1 calc R . .
C6 C 1.4376(5) 0.0976(4) 0.1154(4) 0.0299(9) Uani 1 1 d . . .
H6A H 1.4924 0.0411 0.1778 0.045 Uiso 1 1 calc R . .
H6B H 1.5108 0.1413 0.0488 0.045 Uiso 1 1 calc R . .
H6C H 1.3850 0.0482 0.0916 0.045 Uiso 1 1 calc R . .
C7 C 1.1923(5) -0.0491(4) 0.2880(4) 0.0326(10) Uani 1 1 d . . .
H7A H 1.2861 -0.0395 0.3072 0.049 Uiso 1 1 calc R . .
H7B H 1.2193 -0.0962 0.2333 0.049 Uiso 1 1 calc R . .
H7C H 1.1272 -0.0952 0.3591 0.049 Uiso 1 1 calc R . .
C8 C 0.9365(5) 0.0822(4) 0.2533(4) 0.0279(9) Uani 1 1 d . . .
H8A H 0.8920 0.0774 0.3338 0.042 Uiso 1 1 calc R . .
H8B H 0.9149 0.0101 0.2389 0.042 Uiso 1 1 calc R . .
H8C H 0.8915 0.1611 0.2001 0.042 Uiso 1 1 calc R . .
C9 C 0.7565(4) 0.5851(4) 0.2569(4) 0.0218(8) Uani 1 1 d . . .
C10 C 0.9525(5) 0.6520(5) 0.3199(5) 0.0324(10) Uani 1 1 d . . .
H10A H 0.9836 0.5822 0.3874 0.049 Uiso 1 1 calc R . .
H10B H 0.9603 0.7325 0.3267 0.049 Uiso 1 1 calc R . .
H10C H 1.0197 0.6429 0.2487 0.049 Uiso 1 1 calc R . .
C11 C 0.6705(5) 0.7022(5) 0.3986(5) 0.0395(12) Uani 1 1 d . . .
H11A H 0.6396 0.7926 0.3601 0.059 Uiso 1 1 calc R . .
H11B H 0.7133 0.6904 0.4667 0.059 Uiso 1 1 calc R . .
H11C H 0.5810 0.6580 0.4233 0.059 Uiso 1 1 calc R . .
C12 C 0.5022(5) 0.7149(4) 0.2188(4) 0.0278(9) Uani 1 1 d . . .
H12A H 0.4310 0.7096 0.2924 0.042 Uiso 1 1 calc R . .
H12B H 0.4448 0.7255 0.1586 0.042 Uiso 1 1 calc R . .
H12C H 0.5571 0.7873 0.1953 0.042 Uiso 1 1 calc R . .
C13 C 0.5668(5) 0.4904(4) 0.2142(4) 0.0308(9) Uani 1 1 d . . .
H13A H 0.6004 0.4972 0.1322 0.046 Uiso 1 1 calc R . .
H13B H 0.4549 0.4959 0.2344 0.046 Uiso 1 1 calc R . .
H13C H 0.6136 0.4091 0.2630 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.988(3) . ?
Cu1 N1 1.990(3) . ?
Cu1 Cl2 2.2091(14) . ?
Cu1 Cl1 2.2140(14) . ?
Cu2 Cl3 2.1589(14) . ?
Cu2 Cl4 2.3139(15) . ?
Cu2 Cl4 2.3920(16) 2_575 ?
Cl4 Cu2 2.3921(16) 2_575 ?
N1 C1 1.316(5) . ?
N1 C4 1.395(5) . ?
N2 C4 1.332(5) . ?
N2 C6 1.470(5) . ?
N2 C5 1.473(5) . ?
N3 C4 1.320(5) . ?
N3 C7 1.469(5) . ?
N3 C8 1.476(5) . ?
N4 C2 1.332(5) . ?
N4 C9 1.403(5) . ?
N5 C9 1.312(5) . ?
N5 C11 1.468(6) . ?
N5 C10 1.475(5) . ?
N6 C9 1.328(5) . ?
N6 C12 1.467(5) . ?
N6 C13 1.468(5) . ?
C1 N7 1.377(5) 2_765 ?
C1 C3 1.377(5) 2_765 ?
C1 C2 1.501(5) . ?
C2 C3 1.339(5) . ?
C3 C1 1.377(5) 2_765 ?
C3 H3 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 79.27(14) . . ?
N4 Cu1 Cl2 94.04(11) . . ?
N1 Cu1 Cl2 158.38(11) . . ?
N4 Cu1 Cl1 158.80(10) . . ?
N1 Cu1 Cl1 93.55(10) . . ?
Cl2 Cu1 Cl1 99.30(5) . . ?
Cl3 Cu2 Cl4 135.91(7) . . ?
Cl3 Cu2 Cl4 127.21(6) . 2_575 ?
Cl4 Cu2 Cl4 96.77(5) . 2_575 ?
Cu2 Cl4 Cu2 83.23(5) . 2_575 ?
C1 N1 C4 121.2(3) . . ?
C1 N1 Cu1 116.9(3) . . ?
C4 N1 Cu1 121.7(3) . . ?
C4 N2 C6 124.5(4) . . ?
C4 N2 C5 119.7(3) . . ?
C6 N2 C5 115.6(3) . . ?
C4 N3 C7 123.8(4) . . ?
C4 N3 C8 120.8(3) . . ?
C7 N3 C8 113.8(3) . . ?
C2 N4 C9 119.5(3) . . ?
C2 N4 Cu1 117.6(3) . . ?
C9 N4 Cu1 122.6(3) . . ?
C9 N5 C11 122.9(3) . . ?
C9 N5 C10 121.3(3) . . ?
C11 N5 C10 114.7(4) . . ?
C9 N6 C12 123.0(3) . . ?
C9 N6 C13 121.1(3) . . ?
C12 N6 C13 115.8(3) . . ?
N1 C1 N7 125.4(4) . 2_765 ?
N1 C1 C3 125.4(4) . 2_765 ?
N7 C1 C3 0.0(3) 2_765 2_765 ?
N1 C1 C2 114.0(3) . . ?
N7 C1 C2 120.5(3) 2_765 . ?
C3 C1 C2 120.5(3) 2_765 . ?
N4 C2 C3 125.9(4) . . ?
N4 C2 C1 112.0(3) . . ?
C3 C2 C1 122.1(3) . . ?
C2 C3 C1 117.4(3) . 2_765 ?
C2 C3 H3 121.3 . . ?
C1 C3 H3 121.3 2_765 . ?
N3 C4 N2 124.4(4) . . ?
N3 C4 N1 116.6(3) . . ?
N2 C4 N1 118.8(4) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 N6 123.6(4) . . ?
N5 C9 N4 117.9(3) . . ?
N6 C9 N4 118.2(4) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Cl3 Cu2 Cl4 Cu2 -176.27(8) . . . 2_575 ?
Cl4 Cu2 Cl4 Cu2 0.0 2_575 . . 2_575 ?
N4 Cu1 N1 C1 2.7(3) . . . . ?
Cl2 Cu1 N1 C1 76.3(4) . . . . ?
Cl1 Cu1 N1 C1 -157.1(3) . . . . ?
N4 Cu1 N1 C4 179.4(3) . . . . ?
Cl2 Cu1 N1 C4 -107.0(3) . . . . ?
Cl1 Cu1 N1 C4 19.6(3) . . . . ?
N1 Cu1 N4 C2 0.1(3) . . . . ?
Cl2 Cu1 N4 C2 -159.1(3) . . . . ?
Cl1 Cu1 N4 C2 71.8(4) . . . . ?
N1 Cu1 N4 C9 173.7(3) . . . . ?
Cl2 Cu1 N4 C9 14.4(3) . . . . ?
Cl1 Cu1 N4 C9 -114.6(3) . . . . ?
C4 N1 C1 N7 1.4(6) . . . 2_765 ?
Cu1 N1 C1 N7 178.1(3) . . . 2_765 ?
C4 N1 C1 C3 1.4(6) . . . 2_765 ?
Cu1 N1 C1 C3 178.1(3) . . . 2_765 ?
C4 N1 C1 C2 178.5(3) . . . . ?
Cu1 N1 C1 C2 -4.8(4) . . . . ?
C9 N4 C2 C3 4.5(6) . . . . ?
Cu1 N4 C2 C3 178.2(3) . . . . ?
C9 N4 C2 C1 -176.3(3) . . . . ?
Cu1 N4 C2 C1 -2.5(4) . . . . ?
N1 C1 C2 N4 4.7(5) . . . . ?
N7 C1 C2 N4 -178.1(3) 2_765 . . . ?
C3 C1 C2 N4 -178.1(3) 2_765 . . . ?
N1 C1 C2 C3 -176.0(4) . . . . ?
N7 C1 C2 C3 1.2(6) 2_765 . . . ?
C3 C1 C2 C3 1.2(6) 2_765 . . . ?
N4 C2 C3 C1 178.0(4) . . . 2_765 ?
C1 C2 C3 C1 -1.2(6) . . . 2_765 ?
C7 N3 C4 N2 24.0(7) . . . . ?
C8 N3 C4 N2 -171.1(4) . . . . ?
C7 N3 C4 N1 -152.2(4) . . . . ?
C8 N3 C4 N1 12.6(6) . . . . ?
C6 N2 C4 N3 25.2(7) . . . . ?
C5 N2 C4 N3 -159.5(4) . . . . ?
C6 N2 C4 N1 -158.6(4) . . . . ?
C5 N2 C4 N1 16.6(6) . . . . ?
C1 N1 C4 N3 -116.1(4) . . . . ?
Cu1 N1 C4 N3 67.3(4) . . . . ?
C1 N1 C4 N2 67.4(5) . . . . ?
Cu1 N1 C4 N2 -109.2(4) . . . . ?
C11 N5 C9 N6 23.4(7) . . . . ?
C10 N5 C9 N6 -169.0(4) . . . . ?
C11 N5 C9 N4 -151.4(4) . . . . ?
C10 N5 C9 N4 16.2(6) . . . . ?
C12 N6 C9 N5 29.8(6) . . . . ?
C13 N6 C9 N5 -154.8(4) . . . . ?
C12 N6 C9 N4 -155.3(4) . . . . ?
C13 N6 C9 N4 20.0(6) . . . . ?
C2 N4 C9 N5 -118.1(4) . . . . ?
Cu1 N4 C9 N5 68.5(4) . . . . ?
C2 N4 C9 N6 66.8(5) . . . . ?
Cu1 N4 C9 N6 -106.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.18
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.020
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.136

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 90 41 ' '
_platon_squeeze_details          
;
;



####################################################################### 
# 
# 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_sw353ssq
_database_code_depnum_ccdc_archive 'CCDC 1480962'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                             
 ?                                                                            
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H53.50 Cl6 Cu3 N14.50'
_chemical_formula_weight         996.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.468(2)
_cell_length_b                   11.042(2)
_cell_length_c                   12.834(3)
_cell_angle_alpha                113.89(3)
_cell_angle_beta                 104.28(3)
_cell_angle_gamma                95.38(3)
_cell_volume                     1282.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7536
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      30.19

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21868
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         30.19
_reflns_number_total             7536
_reflns_number_gt                4162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;                                                                               
 Refinement of F² against ALL reflections.  The weighted R-factor wR and      
 goodness of fit S are based on F², conventional R-factors R are based        
 on F, with F set to zero for negative F². The threshold expression of        
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is     
 not relevant to the choice of reflections for refinement.  R-factors based     
 on F² are statistically about twice as large as those based on F, and R-     
 factors based on ALL data will be even larger.                                 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1355P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7536
_refine_ls_number_parameters     291
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2457
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.31982(5) 0.69662(6) 0.91223(5) 0.0429(2) Uani 1 1 d . A .
Cu2 Cu 0.0000 0.5000 0.5000 0.0512(3) Uani 1 2 d S . .
Cl1 Cl -0.16529(12) 0.62613(14) 1.01462(11) 0.0535(3) Uani 1 1 d . . .
Cl2 Cl -0.36693(14) 0.51859(13) 0.73208(11) 0.0545(3) Uani 1 1 d . . .
Cl3 Cl 0.00799(13) 0.31516(14) 0.51048(13) 0.0585(4) Uani 1 1 d . . .
N1 N -0.3741(4) 0.8173(4) 1.0495(3) 0.0462(9) Uani 1 1 d . . .
N2 N -0.2328(4) 0.8836(4) 1.2439(3) 0.0409(8) Uani 1 1 d . . .
C4 C -0.3435(6) 0.8149(6) 1.1601(4) 0.0640(17) Uani 0.511(5) 1 d PD A 1
N3 N -0.4597(6) 0.7868(7) 1.1896(6) 0.0331(16) Uani 0.511(5) 1 d PD A 1
C7 C -0.4658(10) 0.8355(9) 1.3131(7) 0.044(2) Uani 0.511(5) 1 d PD A 1
H7A H -0.4647 0.7624 1.3355 0.066 Uiso 0.511(5) 1 calc PR A 1
H7B H -0.5475 0.8674 1.3172 0.066 Uiso 0.511(5) 1 calc PR A 1
H7C H -0.3893 0.9083 1.3669 0.066 Uiso 0.511(5) 1 calc PR A 1
C8 C -0.5937(8) 0.7171(9) 1.0950(8) 0.045(2) Uani 0.511(5) 1 d PD A 1
H8A H -0.6556 0.7764 1.1081 0.067 Uiso 0.511(5) 1 calc PR A 1
H8B H -0.6282 0.6358 1.0987 0.067 Uiso 0.511(5) 1 calc PR A 1
H8C H -0.5833 0.6944 1.0175 0.067 Uiso 0.511(5) 1 calc PR A 1
C14 C -0.3435(6) 0.8149(6) 1.1601(4) 0.0640(17) Uani 0.489(5) 1 d PD A 2
N13 N -0.3935(7) 0.6906(7) 1.1639(6) 0.0389(18) Uani 0.489(5) 1 d PD A 2
C17 C -0.3288(9) 0.6232(9) 1.2342(9) 0.043(2) Uani 0.489(5) 1 d PD A 2
H17A H -0.2340 0.6637 1.2698 0.064 Uiso 0.489(5) 1 calc PR A 2
H17B H -0.3413 0.5285 1.1824 0.064 Uiso 0.489(5) 1 calc PR A 2
H17C H -0.3688 0.6335 1.2961 0.064 Uiso 0.489(5) 1 calc PR A 2
C18 C -0.5278(9) 0.6053(9) 1.0701(9) 0.045(2) Uani 0.489(5) 1 d PD A 2
H18A H -0.5767 0.6619 1.0430 0.067 Uiso 0.489(5) 1 calc PR A 2
H18B H -0.5798 0.5653 1.1047 0.067 Uiso 0.489(5) 1 calc PR A 2
H18C H -0.5118 0.5349 1.0034 0.067 Uiso 0.489(5) 1 calc PR A 2
N4 N -0.3972(4) 0.8163(4) 0.8456(3) 0.0389(8) Uani 1 1 d . . .
N5 N -0.3297(4) 0.7886(4) 0.6795(3) 0.0457(9) Uani 1 1 d . . .
N6 N -0.5583(4) 0.7428(3) 0.6560(3) 0.0351(7) Uani 1 1 d . . .
C1 C -0.4312(5) 0.9149(4) 1.0342(4) 0.0426(11) Uani 1 1 d . . .
C2 C -0.4568(4) 0.9056(4) 0.9140(4) 0.0392(10) Uani 1 1 d . A .
N7 N -0.5252(4) 0.9893(4) 0.8817(4) 0.0427(10) Uani 0.50 1 d P . 1
C3 C -0.5252(4) 0.9893(4) 0.8817(4) 0.0427(10) Uani 0.50 1 d P . 2
H3 H -0.5424 0.9824 0.8047 0.051 Uiso 0.50 1 calc PR . 2
C5 C -0.1310(5) 0.9733(5) 1.2295(5) 0.0478(11) Uani 1 1 d . A .
H5A H -0.0695 0.9223 1.1963 0.072 Uiso 1 1 calc R . .
H5B H -0.0818 1.0472 1.3064 0.072 Uiso 1 1 calc R . .
H5C H -0.1757 1.0084 1.1766 0.072 Uiso 1 1 calc R . .
C6 C -0.2184(11) 0.9205(10) 1.3757(9) 0.045(3) Uani 0.474(14) 1 d P A 1
H6A H -0.3051 0.8954 1.3826 0.067 Uiso 0.474(14) 1 calc PR A 1
H6B H -0.1841 1.0165 1.4233 0.067 Uiso 0.474(14) 1 calc PR A 1
H6C H -0.1571 0.8728 1.4036 0.067 Uiso 0.474(14) 1 calc PR A 1
C16 C -0.1807(12) 0.8223(12) 1.3205(10) 0.062(3) Uani 0.526(14) 1 d P A 2
H16A H -0.2492 0.7484 1.3068 0.093 Uiso 0.526(14) 1 calc PR A 2
H16B H -0.1548 0.8886 1.4028 0.093 Uiso 0.526(14) 1 calc PR A 2
H16C H -0.1034 0.7887 1.3029 0.093 Uiso 0.526(14) 1 calc PR A 2
C9 C -0.4312(4) 0.7839(4) 0.7255(4) 0.0357(9) Uani 1 1 d . A .
C10 C -0.1939(6) 0.8577(8) 0.7591(5) 0.079(2) Uani 1 1 d . A .
H10A H -0.1977 0.9304 0.8311 0.119 Uiso 1 1 calc R . .
H10B H -0.1452 0.8939 0.7200 0.119 Uiso 1 1 calc R . .
H10C H -0.1486 0.7947 0.7791 0.119 Uiso 1 1 calc R . .
C11 C -0.3402(5) 0.7016(6) 0.5555(4) 0.0558(13) Uani 1 1 d . A .
H11A H -0.4199 0.6303 0.5200 0.084 Uiso 1 1 calc R . .
H11B H -0.2620 0.6627 0.5536 0.084 Uiso 1 1 calc R . .
H11C H -0.3456 0.7544 0.5114 0.084 Uiso 1 1 calc R . .
C12 C -0.6633(5) 0.6838(5) 0.6896(4) 0.0463(11) Uani 1 1 d . A .
H12A H -0.6218 0.6626 0.7538 0.069 Uiso 1 1 calc R . .
H12B H -0.7185 0.6025 0.6216 0.069 Uiso 1 1 calc R . .
H12C H -0.7183 0.7478 0.7154 0.069 Uiso 1 1 calc R . .
C13 C -0.6074(6) 0.7712(5) 0.5521(5) 0.0515(12) Uani 1 1 d . A .
H13A H -0.5372 0.8331 0.5513 0.077 Uiso 1 1 calc R . .
H13B H -0.6847 0.8110 0.5578 0.077 Uiso 1 1 calc R . .
H13C H -0.6324 0.6881 0.4794 0.077 Uiso 1 1 calc R . .
N21 N -0.8266(8) 0.8514(8) 0.9498(6) 0.078(2) Uani 0.75 1 d P . .
C21 C -0.8766(6) 0.7412(7) 0.9018(6) 0.0474(15) Uani 0.75 1 d P . .
C22 C -0.9418(6) 0.5963(6) 0.8370(6) 0.0416(13) Uani 0.75 1 d P . .
H22A H -1.0379 0.5860 0.8193 0.062 Uiso 0.75 1 calc PR . .
H22B H -0.9099 0.5519 0.8858 0.062 Uiso 0.75 1 calc PR . .
H22C H -0.9202 0.5564 0.7635 0.062 Uiso 0.75 1 calc PR . .


_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 N4 1.977(4) . ?
Cu1 N1 1.985(4) . ?
Cu1 Cl1 2.2283(15) . ?
Cu1 Cl2 2.2422(17) . ?
Cu2 Cl3 2.1070(15) 2_566 ?
Cu2 Cl3 2.1070(15) . ?
N1 C1 1.338(6) . ?
N1 C4 1.387(6) . ?
N2 C4 1.279(6) . ?
N2 C16 1.437(11) . ?
N2 C5 1.482(6) . ?
N2 C6 1.534(10) . ?
C4 N3 1.404(8) . ?
N3 C7 1.473(9) . ?
N3 C8 1.495(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N13 C17 1.470(10) . ?
N13 C18 1.520(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N4 C2 1.349(5) . ?
N4 C9 1.375(5) . ?
N5 C9 1.343(5) . ?
N5 C10 1.448(7) . ?
N5 C11 1.457(6) . ?
N6 C9 1.320(6) . ?
N6 C12 1.464(6) . ?
N6 C13 1.475(6) . ?
C1 C3 1.379(6) 2_477 ?
C1 N7 1.379(6) 2_477 ?
C1 C2 1.457(6) . ?
C2 N7 1.351(6) . ?
N7 C1 1.379(6) 2_477 ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N21 C21 1.117(9) . ?
C21 C22 1.468(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 80.66(16) . . ?
N4 Cu1 Cl1 158.23(12) . . ?
N1 Cu1 Cl1 97.25(13) . . ?
N4 Cu1 Cl2 94.12(11) . . ?
N1 Cu1 Cl2 151.65(12) . . ?
Cl1 Cu1 Cl2 97.40(6) . . ?
Cl3 Cu2 Cl3 180.00(7) 2_566 . ?
C1 N1 C4 120.1(4) . . ?
C1 N1 Cu1 115.2(3) . . ?
C4 N1 Cu1 124.3(4) . . ?
C4 N2 C16 115.0(6) . . ?
C4 N2 C5 121.8(4) . . ?
C16 N2 C5 116.0(6) . . ?
C4 N2 C6 121.6(5) . . ?
C16 N2 C6 47.3(6) . . ?
C5 N2 C6 113.0(5) . . ?
N2 C4 N1 122.1(4) . . ?
N2 C4 N3 119.5(5) . . ?
N1 C4 N3 112.3(5) . . ?
C4 N3 C7 124.4(6) . . ?
C4 N3 C8 121.2(6) . . ?
C7 N3 C8 113.9(7) . . ?
C17 N13 C18 113.2(7) . . ?
N13 C17 H17A 109.5 . . ?
N13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N13 C18 H18A 109.5 . . ?
N13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 N4 C9 118.7(4) . . ?
C2 N4 Cu1 115.0(3) . . ?
C9 N4 Cu1 122.7(3) . . ?
C9 N5 C10 119.7(4) . . ?
C9 N5 C11 123.3(4) . . ?
C10 N5 C11 115.4(4) . . ?
C9 N6 C12 120.8(4) . . ?
C9 N6 C13 123.1(4) . . ?
C12 N6 C13 115.4(4) . . ?
N1 C1 C3 124.9(4) . 2_477 ?
N1 C1 N7 124.9(4) . 2_477 ?
C3 C1 N7 0.0(3) 2_477 2_477 ?
N1 C1 C2 114.2(4) . . ?
C3 C1 C2 120.7(4) 2_477 . ?
N7 C1 C2 120.7(4) 2_477 . ?
N4 C2 N7 124.9(4) . . ?
N4 C2 C1 113.9(4) . . ?
N7 C2 C1 120.9(4) . . ?
C2 N7 C1 118.4(4) . 2_477 ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C9 N5 120.9(4) . . ?
N6 C9 N4 121.7(4) . . ?
N5 C9 N4 117.4(4) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N21 C21 C22 179.1(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N4 Cu1 N1 C1 -0.5(3) . . . . ?
Cl1 Cu1 N1 C1 157.6(3) . . . . ?
Cl2 Cu1 N1 C1 -81.8(4) . . . . ?
N4 Cu1 N1 C4 -173.3(4) . . . . ?
Cl1 Cu1 N1 C4 -15.2(4) . . . . ?
Cl2 Cu1 N1 C4 105.4(4) . . . . ?
C16 N2 C4 N1 -147.6(7) . . . . ?
C5 N2 C4 N1 1.5(9) . . . . ?
C6 N2 C4 N1 158.6(6) . . . . ?
C16 N2 C4 N3 62.0(9) . . . . ?
C5 N2 C4 N3 -149.0(5) . . . . ?
C6 N2 C4 N3 8.2(9) . . . . ?
C1 N1 C4 N2 -85.4(7) . . . . ?
Cu1 N1 C4 N2 87.1(6) . . . . ?
C1 N1 C4 N3 66.9(6) . . . . ?
Cu1 N1 C4 N3 -120.6(5) . . . . ?
N2 C4 N3 C7 2.2(11) . . . . ?
N1 C4 N3 C7 -150.9(7) . . . . ?
N2 C4 N3 C8 174.8(7) . . . . ?
N1 C4 N3 C8 21.7(9) . . . . ?
N1 Cu1 N4 C2 -6.0(3) . . . . ?
Cl1 Cu1 N4 C2 -92.1(4) . . . . ?
Cl2 Cu1 N4 C2 146.0(3) . . . . ?
N1 Cu1 N4 C9 -164.1(3) . . . . ?
Cl1 Cu1 N4 C9 109.7(4) . . . . ?
Cl2 Cu1 N4 C9 -12.2(3) . . . . ?
C4 N1 C1 C3 -6.0(7) . . . 2_477 ?
Cu1 N1 C1 C3 -179.1(3) . . . 2_477 ?
C4 N1 C1 N7 -6.0(7) . . . 2_477 ?
Cu1 N1 C1 N7 -179.1(3) . . . 2_477 ?
C4 N1 C1 C2 179.6(4) . . . . ?
Cu1 N1 C1 C2 6.4(5) . . . . ?
C9 N4 C2 N7 -15.4(6) . . . . ?
Cu1 N4 C2 N7 -174.5(3) . . . . ?
C9 N4 C2 C1 170.1(4) . . . . ?
Cu1 N4 C2 C1 10.9(4) . . . . ?
N1 C1 C2 N4 -11.4(5) . . . . ?
C3 C1 C2 N4 173.9(4) 2_477 . . . ?
N7 C1 C2 N4 173.9(4) 2_477 . . . ?
N1 C1 C2 N7 173.9(4) . . . . ?
C3 C1 C2 N7 -0.9(7) 2_477 . . . ?
N7 C1 C2 N7 -0.9(7) 2_477 . . . ?
N4 C2 N7 C1 -173.3(4) . . . 2_477 ?
C1 C2 N7 C1 0.8(7) . . . 2_477 ?
C12 N6 C9 N5 154.3(4) . . . . ?
C13 N6 C9 N5 -35.3(6) . . . . ?
C12 N6 C9 N4 -22.1(6) . . . . ?
C13 N6 C9 N4 148.3(4) . . . . ?
C10 N5 C9 N6 168.2(5) . . . . ?
C11 N5 C9 N6 -26.9(7) . . . . ?
C10 N5 C9 N4 -15.3(7) . . . . ?
C11 N5 C9 N4 149.6(5) . . . . ?
C2 N4 C9 N6 -52.2(6) . . . . ?
Cu1 N4 C9 N6 105.2(4) . . . . ?
C2 N4 C9 N5 131.2(4) . . . . ?
Cu1 N4 C9 N5 -71.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.19
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.128

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.172 0.791 0.277 61 23 ' '
2 0.828 0.209 0.723 61 23 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_sw357
_database_code_depnum_ccdc_archive 'CCDC 1480963'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                              
 ?                                                                             
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 Br4 Cu2 N12'
_chemical_formula_weight         977.50

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.745(2)
_cell_length_b                   15.441(3)
_cell_length_c                   15.747(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.30(3)
_cell_angle_gamma                90.00
_cell_volume                     2338.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6890
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.21

_exptl_crystal_description       cubic
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2747
_exptl_absorpt_correction_T_max  0.3549
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37450
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         30.21
_reflns_number_total             6890
_reflns_number_gt                4209
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;                                                                               
 Refinement of F² against ALL reflections.  The weighted R-factor wR and      
 goodness of fit S are based on F², conventional R-factors R are based        
 on F, with F set to zero for negative F². The threshold expression of        
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is     
 not relevant to the choice of reflections for refinement.  R-factors based     
 on F² are statistically about twice as large as those based on F, and R-     
 factors based on ALL data will be even larger.                                 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6890
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.56182(4) 0.87625(3) 0.17516(3) 0.05339(15) Uani 1 1 d . . .
Br2 Br 0.88868(5) 0.71590(3) 0.21570(3) 0.05259(15) Uani 1 1 d . . .
Cu1 Cu 0.79107(5) 0.84541(3) 0.14457(3) 0.04228(15) Uani 1 1 d . . .
N1 N 0.8215(4) 0.8652(2) 0.0181(2) 0.0414(7) Uani 1 1 d . . .
N2 N 0.6328(3) 0.8475(2) -0.0932(2) 0.0417(7) Uani 1 1 d . . .
N3 N 0.8066(4) 0.7404(2) -0.0644(2) 0.0432(7) Uani 1 1 d . . .
N4 N 0.9352(3) 0.9458(2) 0.1557(2) 0.0391(7) Uani 1 1 d . . .
N5 N 0.9556(3) 1.0113(2) 0.2901(2) 0.0420(7) Uani 1 1 d . . .
N6 N 1.1450(4) 0.9362(2) 0.2519(2) 0.0439(8) Uani 1 1 d . . .
C1 C 0.9034(4) 0.9303(2) 0.0039(2) 0.0386(8) Uani 1 1 d . . .
C2 C 0.9721(4) 0.9752(2) 0.0837(2) 0.0392(8) Uani 1 1 d . . .
C3 C 1.0646(4) 1.0447(3) 0.0763(3) 0.0408(8) Uani 1 1 d . . .
H3 H 1.1048 1.0742 0.1256 0.049 Uiso 1 1 calc R . .
C4 C 0.7555(4) 0.8175(2) -0.0497(2) 0.0398(8) Uani 1 1 d . . .
C5 C 0.5743(4) 0.8229(3) -0.1811(3) 0.0481(10) Uani 1 1 d . . .
H5A H 0.6449 0.7957 -0.2079 0.072 Uiso 1 1 calc R . .
H5B H 0.5407 0.8736 -0.2132 0.072 Uiso 1 1 calc R . .
H5C H 0.4988 0.7831 -0.1801 0.072 Uiso 1 1 calc R . .
C6 C 0.5689(5) 0.9249(3) -0.0609(3) 0.0524(11) Uani 1 1 d . . .
H6A H 0.5841 0.9240 0.0009 0.079 Uiso 1 1 calc R . .
H6B H 0.4709 0.9250 -0.0821 0.079 Uiso 1 1 calc R . .
H6C H 0.6103 0.9761 -0.0805 0.079 Uiso 1 1 calc R . .
C7 C 0.7256(5) 0.6669(3) -0.1049(3) 0.0579(12) Uani 1 1 d . . .
H7A H 0.6288 0.6760 -0.1026 0.087 Uiso 1 1 calc R . .
H7B H 0.7562 0.6146 -0.0747 0.087 Uiso 1 1 calc R . .
H7C H 0.7388 0.6621 -0.1638 0.087 Uiso 1 1 calc R . .
C8 C 0.9534(5) 0.7221(3) -0.0337(3) 0.0561(11) Uani 1 1 d . . .
H8A H 1.0060 0.7747 -0.0330 0.084 Uiso 1 1 calc R . .
H8B H 0.9866 0.6810 -0.0714 0.084 Uiso 1 1 calc R . .
H8C H 0.9639 0.6986 0.0234 0.084 Uiso 1 1 calc R . .
C9 C 1.0150(4) 0.9672(2) 0.2338(2) 0.0400(8) Uani 1 1 d . . .
C10 C 0.8266(4) 1.0610(3) 0.2627(3) 0.0485(10) Uani 1 1 d . . .
H10A H 0.8152 1.0713 0.2018 0.073 Uiso 1 1 calc R . .
H10B H 0.8321 1.1154 0.2925 0.073 Uiso 1 1 calc R . .
H10C H 0.7485 1.0287 0.2758 0.073 Uiso 1 1 calc R . .
C11 C 1.0085(5) 1.0120(3) 0.3823(3) 0.0520(10) Uani 1 1 d . . .
H11A H 1.0619 0.9605 0.3976 0.078 Uiso 1 1 calc R . .
H11B H 0.9320 1.0141 0.4137 0.078 Uiso 1 1 calc R . .
H11C H 1.0665 1.0619 0.3962 0.078 Uiso 1 1 calc R . .
C12 C 1.2586(5) 0.9833(3) 0.3071(3) 0.0524(11) Uani 1 1 d . . .
H12A H 1.2295 1.0416 0.3158 0.079 Uiso 1 1 calc R . .
H12B H 1.3396 0.9843 0.2795 0.079 Uiso 1 1 calc R . .
H12C H 1.2804 0.9545 0.3616 0.079 Uiso 1 1 calc R . .
C13 C 1.1934(5) 0.8663(3) 0.2005(3) 0.0508(10) Uani 1 1 d . . .
H13A H 1.1184 0.8267 0.1825 0.076 Uiso 1 1 calc R . .
H13B H 1.2689 0.8360 0.2346 0.076 Uiso 1 1 calc R . .
H13C H 1.2244 0.8906 0.1507 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4078(8) . ?
Br2 Cu1 2.4112(8) . ?
Cu1 N4 2.080(3) . ?
Cu1 N1 2.082(3) . ?
N1 C1 1.325(5) . ?
N1 C4 1.369(5) . ?
N2 C4 1.360(5) . ?
N2 C5 1.459(5) . ?
N2 C6 1.475(5) . ?
N3 C4 1.326(5) . ?
N3 C8 1.461(6) . ?
N3 C7 1.468(5) . ?
N4 C2 1.324(5) . ?
N4 C9 1.384(5) . ?
N5 C9 1.324(5) . ?
N5 C11 1.459(5) . ?
N5 C10 1.477(5) . ?
N6 C9 1.342(5) . ?
N6 C13 1.471(5) . ?
N6 C12 1.483(5) . ?
C1 C3 1.403(5) 3_775 ?
C1 C2 1.495(5) . ?
C2 C3 1.417(5) . ?
C3 C1 1.403(5) 3_775 ?
C3 H3 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 76.86(13) . . ?
N4 Cu1 Br1 118.12(9) . . ?
N1 Cu1 Br1 116.24(10) . . ?
N4 Cu1 Br2 111.63(9) . . ?
N1 Cu1 Br2 117.37(9) . . ?
Br1 Cu1 Br2 112.34(3) . . ?
C1 N1 C4 119.7(3) . . ?
C1 N1 Cu1 117.1(3) . . ?
C4 N1 Cu1 123.1(3) . . ?
C4 N2 C5 124.5(3) . . ?
C4 N2 C6 119.2(3) . . ?
C5 N2 C6 114.6(3) . . ?
C4 N3 C8 119.4(3) . . ?
C4 N3 C7 125.4(4) . . ?
C8 N3 C7 115.1(3) . . ?
C2 N4 C9 119.2(3) . . ?
C2 N4 Cu1 117.2(2) . . ?
C9 N4 Cu1 121.8(2) . . ?
C9 N5 C11 123.2(4) . . ?
C9 N5 C10 121.0(3) . . ?
C11 N5 C10 115.8(3) . . ?
C9 N6 C13 121.4(3) . . ?
C9 N6 C12 122.6(4) . . ?
C13 N6 C12 114.0(4) . . ?
N1 C1 C3 126.1(4) . 3_775 ?
N1 C1 C2 114.2(3) . . ?
C3 C1 C2 119.6(3) 3_775 . ?
N4 C2 C3 126.4(3) . . ?
N4 C2 C1 114.4(3) . . ?
C3 C2 C1 119.1(3) . . ?
C1 C3 C2 121.2(4) 3_775 . ?
C1 C3 H3 119.4 3_775 . ?
C2 C3 H3 119.4 . . ?
N3 C4 N2 122.9(4) . . ?
N3 C4 N1 118.5(4) . . ?
N2 C4 N1 118.3(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 N6 122.8(4) . . ?
N5 C9 N4 118.4(4) . . ?
N6 C9 N4 118.6(3) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
N4 Cu1 N1 C1 -4.1(3) . . . . ?
Br1 Cu1 N1 C1 111.0(3) . . . . ?
Br2 Cu1 N1 C1 -111.9(3) . . . . ?
N4 Cu1 N1 C4 179.5(3) . . . . ?
Br1 Cu1 N1 C4 -65.4(3) . . . . ?
Br2 Cu1 N1 C4 71.7(3) . . . . ?
N1 Cu1 N4 C2 2.2(3) . . . . ?
Br1 Cu1 N4 C2 -110.7(3) . . . . ?
Br2 Cu1 N4 C2 116.8(3) . . . . ?
N1 Cu1 N4 C9 -162.2(3) . . . . ?
Br1 Cu1 N4 C9 84.8(3) . . . . ?
Br2 Cu1 N4 C9 -47.7(3) . . . . ?
C4 N1 C1 C3 -2.3(6) . . . 3_775 ?
Cu1 N1 C1 C3 -178.9(3) . . . 3_775 ?
C4 N1 C1 C2 -178.3(3) . . . . ?
Cu1 N1 C1 C2 5.1(4) . . . . ?
C9 N4 C2 C3 -17.3(6) . . . . ?
Cu1 N4 C2 C3 177.8(3) . . . . ?
C9 N4 C2 C1 164.6(3) . . . . ?
Cu1 N4 C2 C1 -0.3(4) . . . . ?
N1 C1 C2 N4 -3.1(5) . . . . ?
C3 C1 C2 N4 -179.4(3) 3_775 . . . ?
N1 C1 C2 C3 178.6(3) . . . . ?
C3 C1 C2 C3 2.4(6) 3_775 . . . ?
N4 C2 C3 C1 179.6(4) . . . 3_775 ?
C1 C2 C3 C1 -2.4(6) . . . 3_775 ?
C8 N3 C4 N2 163.0(4) . . . . ?
C7 N3 C4 N2 -21.3(7) . . . . ?
C8 N3 C4 N1 -24.1(6) . . . . ?
C7 N3 C4 N1 151.6(4) . . . . ?
C5 N2 C4 N3 -28.8(6) . . . . ?
C6 N2 C4 N3 167.0(4) . . . . ?
C5 N2 C4 N1 158.2(4) . . . . ?
C6 N2 C4 N1 -6.0(6) . . . . ?
C1 N1 C4 N3 102.3(4) . . . . ?
Cu1 N1 C4 N3 -81.4(4) . . . . ?
C1 N1 C4 N2 -84.5(5) . . . . ?
Cu1 N1 C4 N2 91.9(4) . . . . ?
C11 N5 C9 N6 -16.3(6) . . . . ?
C10 N5 C9 N6 166.0(4) . . . . ?
C11 N5 C9 N4 157.9(4) . . . . ?
C10 N5 C9 N4 -19.8(5) . . . . ?
C13 N6 C9 N5 160.8(4) . . . . ?
C12 N6 C9 N5 -36.2(6) . . . . ?
C13 N6 C9 N4 -13.4(6) . . . . ?
C12 N6 C9 N4 149.6(4) . . . . ?
C2 N4 C9 N5 119.2(4) . . . . ?
Cu1 N4 C9 N5 -76.7(4) . . . . ?
C2 N4 C9 N6 -66.4(5) . . . . ?
Cu1 N4 C9 N6 97.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.21
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.162

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 295 147 ' '
2 0.500 0.500 1.000 295 147 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_swmc03
_database_code_depnum_ccdc_archive 'CCDC 1480964'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 Cl4 Cu2 N12'
_chemical_formula_weight         799.66

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'
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      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                   6.5350(13)
_cell_length_b                   20.853(4)
_cell_length_c                   13.101(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                90
_cell_volume                     1763.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5172
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      30.06

_exptl_crystal_description       cubic
_exptl_crystal_colour            green-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.546
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10285
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.852
_diffrn_reflns_theta_max         30.057
_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             5172
_reflns_number_gt                3556
_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       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0432P)²+0.4024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5172
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.56401(4) 0.13368(2) 0.29221(2) 0.02098(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67613(9) 0.23495(3) 0.29533(5) 0.02762(14) Uani 1 1 d . . . . .
Cl2 Cl 0.46786(9) 0.12182(3) 0.11941(5) 0.02782(14) Uani 1 1 d . . . . .
N1 N 0.4711(3) 0.12778(8) 0.42907(15) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.3865(3) 0.22878(9) 0.48365(16) 0.0232(4) Uani 1 1 d . . . . .
N3 N 0.6709(3) 0.17636(9) 0.57467(16) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.6481(3) 0.04373(9) 0.32138(15) 0.0210(4) Uani 1 1 d . . . . .
N5 N 0.8851(3) 0.03009(9) 0.21038(15) 0.0247(4) Uani 1 1 d . . . . .
N6 N 0.6297(3) -0.04672(9) 0.21060(16) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.4872(3) 0.06403(10) 0.46858(19) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.5682(3) 0.01767(11) 0.40683(18) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.5820(3) -0.04585(10) 0.44123(18) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.6390 -0.0766 0.4025 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5106(4) 0.17682(11) 0.49634(19) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.4601(4) 0.29423(11) 0.5050(2) 0.0311(6) Uani 1 1 d . . . . .
H5A H 0.6076 0.2939 0.5253 0.047 Uiso 1 1 calc R U . . .
H5B H 0.3955 0.3120 0.5597 0.047 Uiso 1 1 calc R U . . .
H5C H 0.4254 0.3199 0.4439 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1798(4) 0.22481(12) 0.4241(2) 0.0293(6) Uani 1 1 d . . . . .
H6A H 0.1844 0.2373 0.3540 0.044 Uiso 1 1 calc R U . . .
H6B H 0.0884 0.2530 0.4536 0.044 Uiso 1 1 calc R U . . .
H6C H 0.1299 0.1816 0.4255 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6732(4) 0.21337(12) 0.6698(2) 0.0295(6) Uani 1 1 d . . . . .
H7A H 0.7532 0.2517 0.6663 0.044 Uiso 1 1 calc R U . . .
H7B H 0.7341 0.1881 0.7278 0.044 Uiso 1 1 calc R U . . .
H7C H 0.5340 0.2246 0.6776 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8525(4) 0.13616(12) 0.5704(2) 0.0287(5) Uani 1 1 d . . . . .
H8A H 0.8435 0.0982 0.6108 0.043 Uiso 1 1 calc R U . . .
H8B H 0.9755 0.1595 0.5975 0.043 Uiso 1 1 calc R U . . .
H8C H 0.8577 0.1244 0.5000 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7178(3) 0.00877(11) 0.24933(18) 0.0214(5) Uani 1 1 d . . . . .
C10 C 1.0198(4) 0.07881(12) 0.2659(2) 0.0296(6) Uani 1 1 d . . . . .
H10A H 0.9593 0.1204 0.2517 0.044 Uiso 1 1 calc R U . . .
H10B H 1.1531 0.0775 0.2438 0.044 Uiso 1 1 calc R U . . .
H10C H 1.0354 0.0705 0.3388 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8985(4) 0.02491(12) 0.1009(2) 0.0304(6) Uani 1 1 d . . . . .
H11A H 0.7750 0.0050 0.0656 0.046 Uiso 1 1 calc R U . . .
H11B H 1.0166 -0.0007 0.0920 0.046 Uiso 1 1 calc R U . . .
H11C H 0.9127 0.0669 0.0729 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7446(4) -0.09992(12) 0.1744(2) 0.0337(6) Uani 1 1 d . . . . .
H12A H 0.8905 -0.0924 0.1932 0.051 Uiso 1 1 calc R U . . .
H12B H 0.7109 -0.1033 0.1007 0.051 Uiso 1 1 calc R U . . .
H12C H 0.7079 -0.1391 0.2057 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4083(4) -0.05632(13) 0.2033(2) 0.0312(6) Uani 1 1 d . . . . .
H13A H 0.3810 -0.0849 0.2570 0.047 Uiso 1 1 calc R U . . .
H13B H 0.3550 -0.0745 0.1372 0.047 Uiso 1 1 calc R U . . .
H13C H 0.3420 -0.0159 0.2107 0.047 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 N4 1.9753(19) . ?
Cu1 N1 1.984(2) . ?
Cu1 Cl1 2.2336(7) . ?
Cu1 Cl2 2.2676(9) . ?
N1 C4 1.348(3) . ?
N1 C1 1.425(3) . ?
N2 C4 1.348(3) . ?
N2 C6 1.454(3) . ?
N2 C5 1.460(3) . ?
N3 C4 1.349(3) . ?
N3 C8 1.461(3) . ?
N3 C7 1.464(3) . ?
N4 C9 1.327(3) . ?
N4 C2 1.415(3) . ?
N5 C9 1.352(3) . ?
N5 C11 1.454(3) . ?
N5 C10 1.462(3) . ?
N6 C9 1.355(3) . ?
N6 C13 1.450(3) . ?
N6 C12 1.459(3) . ?
C1 C3 1.382(3) 3_656 ?
C1 C2 1.415(3) . ?
C2 C3 1.398(3) . ?
C3 C1 1.382(3) 3_656 ?
C3 H3 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 83.18(8) . . ?
N4 Cu1 Cl1 144.44(6) . . ?
N1 Cu1 Cl1 100.80(6) . . ?
N4 Cu1 Cl2 96.63(6) . . ?
N1 Cu1 Cl2 145.03(6) . . ?
Cl1 Cu1 Cl2 99.26(3) . . ?
C4 N1 C1 118.3(2) . . ?
C4 N1 Cu1 119.30(15) . . ?
C1 N1 Cu1 111.75(14) . . ?
C4 N2 C6 120.8(2) . . ?
C4 N2 C5 123.6(2) . . ?
C6 N2 C5 114.02(19) . . ?
C4 N3 C8 121.0(2) . . ?
C4 N3 C7 123.3(2) . . ?
C8 N3 C7 115.7(2) . . ?
C9 N4 C2 124.09(19) . . ?
C9 N4 Cu1 119.98(16) . . ?
C2 N4 Cu1 113.08(14) . . ?
C9 N5 C11 121.6(2) . . ?
C9 N5 C10 120.0(2) . . ?
C11 N5 C10 114.79(19) . . ?
C9 N6 C13 120.28(19) . . ?
C9 N6 C12 124.1(2) . . ?
C13 N6 C12 115.6(2) . . ?
C3 C1 C2 120.1(2) 3_656 . ?
C3 C1 N1 123.4(2) 3_656 . ?
C2 C1 N1 116.3(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 N4 127.3(2) . . ?
C1 C2 N4 114.0(2) . . ?
C1 C3 C2 121.5(2) 3_656 . ?
C1 C3 H3 119.2 3_656 . ?
C2 C3 H3 119.2 . . ?
N2 C4 N1 118.6(2) . . ?
N2 C4 N3 118.8(2) . . ?
N1 C4 N3 122.7(2) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 118.3(2) . . ?
N4 C9 N6 124.3(2) . . ?
N5 C9 N6 117.4(2) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C4 N1 C1 C3 40.6(3) . . . 3_656 ?
Cu1 N1 C1 C3 -174.93(18) . . . 3_656 ?
C4 N1 C1 C2 -143.1(2) . . . . ?
Cu1 N1 C1 C2 1.3(2) . . . . ?
C3 C1 C2 C3 -2.0(4) 3_656 . . . ?
N1 C1 C2 C3 -178.42(19) . . . . ?
C3 C1 C2 N4 -175.2(2) 3_656 . . . ?
N1 C1 C2 N4 8.4(3) . . . . ?
C9 N4 C2 C3 12.6(4) . . . . ?
Cu1 N4 C2 C3 173.39(19) . . . . ?
C9 N4 C2 C1 -174.9(2) . . . . ?
Cu1 N4 C2 C1 -14.1(2) . . . . ?
C1 C2 C3 C1 2.0(4) . . . 3_656 ?
N4 C2 C3 C1 174.2(2) . . . 3_656 ?
C6 N2 C4 N1 20.6(3) . . . . ?
C5 N2 C4 N1 -144.2(2) . . . . ?
C6 N2 C4 N3 -160.4(2) . . . . ?
C5 N2 C4 N3 34.7(3) . . . . ?
C1 N1 C4 N2 -138.3(2) . . . . ?
Cu1 N1 C4 N2 80.0(2) . . . . ?
C1 N1 C4 N3 42.8(3) . . . . ?
Cu1 N1 C4 N3 -98.9(2) . . . . ?
C8 N3 C4 N2 -155.8(2) . . . . ?
C7 N3 C4 N2 26.5(3) . . . . ?
C8 N3 C4 N1 23.2(3) . . . . ?
C7 N3 C4 N1 -154.6(2) . . . . ?
C2 N4 C9 N5 -142.5(2) . . . . ?
Cu1 N4 C9 N5 57.9(3) . . . . ?
C2 N4 C9 N6 38.7(3) . . . . ?
Cu1 N4 C9 N6 -120.9(2) . . . . ?
C11 N5 C9 N4 -139.8(2) . . . . ?
C10 N5 C9 N4 17.6(3) . . . . ?
C11 N5 C9 N6 39.1(3) . . . . ?
C10 N5 C9 N6 -163.5(2) . . . . ?
C13 N6 C9 N4 31.4(3) . . . . ?
C12 N6 C9 N4 -148.4(2) . . . . ?
C13 N6 C9 N5 -147.4(2) . . . . ?
C12 N6 C9 N5 32.8(3) . . . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.085

