# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_New_Global_Publ_Block

_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

#_publ_section_related_literature ?

# Added by publCIF - use a unique identifier for each data block

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

# SUBMISSION DETAILS

_publ_contact_author_name        
'John P. Fackler Jr.' # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;

_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_fax         (979)845-2373
_publ_contact_author_phone       (979)845-0648

_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
_publ_requested_category         ?

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

# TITLE AND AUTHOR LIST

_publ_section_title              
;
A short, unsupported Cu(I)...Cu(I)
interaction, 2.67?, in a dinuclear guanidine chloride
complexA short, unsupported Cu(I)...Cu(I)
interaction, 2.67?, in a dinuclear guanidine chloride
complex
;
_publ_section_title_footnote     # remove if not required
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
G.M.Chiarella
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.
D.Y.Melgarejo
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.
A.Rozanski
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.
P.Hempte
;
Departement de chimie, Universite de Montreal, C.P. 6128, Succ. Centre-ville,
Montreal QC H3C 3J7, Canada
;
.
L.M.Perez
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.
;
C.Reber
;
;
Departement de chimie, Universite de Montreal, C.P. 6128, Succ. Centre-ville,
Montreal QC H3C 3J7, Canada
;
.
'J.P.Fackler Jr.'
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.

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

# TEXT

_publ_section_synopsis           
;
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;
_publ_section_abstract           
;
?
;
_publ_section_comment            
;
The stucture of the title compound, (I), is shown below. Dimensions are
available in the archived CIF.

For related literature, see [type here to add references to related
literature].
;
_publ_section_acknowledgements   # remove if not required
;
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;
_publ_section_references         
;
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;
_publ_section_figure_captions    
;
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;
_publ_section_exptl_prep         
;
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_publ_section_exptl_refinement   
;
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#==============================================================================
_publ_manuscript_text            
# Used for convenience to store draft or replaced versions
# of the abstract, comment etc.
# Its contents will not be output
;
?
;

# Attachment 'g92-enan_Str_11.cif'

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

# Formatted by publCIF

data_g92-enan_Str_11
_database_code_depnum_ccdc_archive 'CCDC 736655'

_audit_update_record             
;
2009-06-17 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'bis(1,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine) dichloro-di-copper(I)'
_chemical_name_common            
;bis(1,3,4,6,7,8-hexahydropyrimido(1,2-a)pyrimidine) dichloro-
di-copper(i)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H26 Cl2 Cu2 N6'
_chemical_formula_sum            'C14 H26 Cl2 Cu2 N6'
_chemical_formula_weight         476.39

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           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   16.569(11)
_cell_length_b                   31.152(18)
_cell_length_c                   7.371(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3805(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2073
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.0

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8898
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.30
_reflns_number_total             2145
_reflns_number_gt                1447
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_cell_refinement       'APEX-II(BRUKER-NONIUS, 2008)'
_computing_data_reduction        'APEX-II (BRUKER-NONIUS, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXTL (Bruker 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_number_reflns         2145
_refine_ls_number_parameters     127
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_restrained_S_all      0.832
_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 0.32172(3) 0.269611(12) 1.12597(5) 0.05788(14) Uani 1 1 d . . .
Cl2 Cl 0.28650(6) 0.31324(3) 1.32835(12) 0.0697(3) Uani 1 1 d . . .
N3 N 0.45621(15) 0.17813(9) 0.8729(4) 0.0564(7) Uani 1 1 d . A .
N2 N 0.3989(2) 0.18316(10) 1.1560(4) 0.0629(9) Uani 1 1 d D . .
C1 C 0.4070(2) 0.19915(12) 0.9860(5) 0.0480(8) Uani 1 1 d . A .
N1 N 0.36754(19) 0.23453(9) 0.9470(4) 0.0580(8) Uani 1 1 d D . .
C2 C 0.363(2) 0.2477(14) 0.757(3) 0.095(5) Uani 0.352(10) 1 d PD A 1
H2A H 0.3540 0.2785 0.7527 0.114 Uiso 0.352(10) 1 calc PR A 1
H2B H 0.3168 0.2339 0.7017 0.114 Uiso 0.352(10) 1 calc PR A 1
C3 C 0.4355(10) 0.2374(4) 0.651(2) 0.0717(19) Uani 0.352(10) 1 d PD A 1
H3A H 0.4765 0.2589 0.6747 0.086 Uiso 0.352(10) 1 calc PR A 1
H3B H 0.4222 0.2388 0.5227 0.086 Uiso 0.352(10) 1 calc PR A 1
C2A C 0.3843(12) 0.2530(6) 0.7690(13) 0.095(5) Uani 0.648(10) 1 d PD A 2
H2A1 H 0.4298 0.2724 0.7788 0.114 Uiso 0.648(10) 1 calc PR A 2
H2A2 H 0.3379 0.2695 0.7296 0.114 Uiso 0.648(10) 1 calc PR A 2
C3A C 0.4027(5) 0.2198(3) 0.6311(12) 0.0717(19) Uani 0.648(10) 1 d PD A 2
H3A1 H 0.3558 0.2017 0.6123 0.086 Uiso 0.648(10) 1 calc PR A 2
H3A2 H 0.4160 0.2335 0.5167 0.086 Uiso 0.648(10) 1 calc PR A 2
C4 C 0.4695(3) 0.19413(15) 0.6916(6) 0.0845(13) Uani 1 1 d D . .
H4A H 0.4465 0.1738 0.6065 0.101 Uiso 1 1 calc R A 1
H4B H 0.5272 0.1950 0.6698 0.101 Uiso 1 1 calc R A 1
C5 C 0.5039(3) 0.14111(12) 0.9275(6) 0.0776(12) Uani 1 1 d D . .
H5A H 0.5599 0.1463 0.8963 0.093 Uiso 1 1 calc R A 1
H5B H 0.4859 0.1163 0.8593 0.093 Uiso 1 1 calc R A 1
C6 C 0.4986(7) 0.1312(4) 1.1240(16) 0.073(2) Uani 0.442(9) 1 d PD A 1
H6A H 0.5125 0.1013 1.1424 0.087 Uiso 0.442(9) 1 calc PR A 1
H6B H 0.5381 0.1484 1.1884 0.087 Uiso 0.442(9) 1 calc PR A 1
C7 C 0.4187(16) 0.1392(6) 1.202(4) 0.078(5) Uani 0.442(9) 1 d PD A 1
H7A H 0.3792 0.1196 1.1508 0.094 Uiso 0.442(9) 1 calc PR A 1
H7B H 0.4198 0.1354 1.3324 0.094 Uiso 0.442(9) 1 calc PR A 1
C6A C 0.4652(6) 0.1175(3) 1.0687(13) 0.073(2) Uani 0.558(9) 1 d PD A 2
H6A1 H 0.5021 0.0959 1.1144 0.087 Uiso 0.558(9) 1 calc PR A 2
H6A2 H 0.4186 0.1028 1.0190 0.087 Uiso 0.558(9) 1 calc PR A 2
C7A C 0.4391(13) 0.1449(5) 1.219(3) 0.078(5) Uani 0.558(9) 1 d PD A 2
H7A1 H 0.4027 0.1288 1.2966 0.094 Uiso 0.558(9) 1 calc PR A 2
H7A2 H 0.4858 0.1529 1.2908 0.094 Uiso 0.558(9) 1 calc PR A 2
H2N H 0.3595(19) 0.1919(9) 1.201(4) 0.038(10) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0628(2) 0.0482(2) 0.0626(3) -0.0030(2) 0.0010(2) 0.0060(2)
Cl2 0.0806(7) 0.0586(6) 0.0698(7) -0.0133(5) -0.0060(5) 0.0080(5)
N3 0.0566(17) 0.0623(18) 0.0504(17) -0.0164(17) 0.0129(18) -0.0002(14)
N2 0.076(2) 0.064(2) 0.049(2) -0.0016(17) 0.0073(17) 0.0306(18)
C1 0.047(2) 0.052(2) 0.045(2) -0.0049(17) 0.0022(17) -0.0063(18)
N1 0.070(2) 0.0506(19) 0.0532(17) 0.0041(14) 0.0033(15) 0.0042(16)
C2 0.138(11) 0.074(6) 0.073(3) 0.024(3) 0.016(4) 0.019(7)
C3 0.068(5) 0.098(6) 0.049(3) 0.009(5) 0.007(4) -0.026(3)
C2A 0.138(11) 0.074(6) 0.073(3) 0.024(3) 0.016(4) 0.019(7)
C3A 0.068(5) 0.098(6) 0.049(3) 0.009(5) 0.007(4) -0.026(3)
C4 0.084(3) 0.110(4) 0.060(3) -0.003(2) 0.013(2) -0.001(3)
C5 0.074(3) 0.062(3) 0.097(3) -0.020(2) 0.016(2) 0.010(2)
C6 0.056(6) 0.053(5) 0.109(6) -0.001(4) -0.006(4) 0.004(3)
C7 0.100(10) 0.073(4) 0.062(5) 0.005(4) 0.000(6) 0.036(6)
C6A 0.056(6) 0.053(5) 0.109(6) -0.001(4) -0.006(4) 0.004(3)
C7A 0.100(10) 0.073(4) 0.062(5) 0.005(4) 0.000(6) 0.036(6)

_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 N1 1.874(3) . ?
Cu1 Cl2 2.1008(12) . ?
Cu1 Cu1 2.6725(16) 14 ?
N3 C1 1.338(4) . ?
N3 C4 1.444(5) . ?
N3 C5 1.455(4) . ?
N2 C1 1.355(4) . ?
N2 C7A 1.444(11) . ?
N2 C7 1.449(13) . ?
N2 H2N 0.78(3) . ?
C1 N1 1.313(4) . ?
N1 C2 1.458(15) . ?
N1 C2A 1.458(9) . ?
C2 C3 1.472(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.492(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2A C3A 1.481(14) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4 1.437(7) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6A 1.426(8) . ?
C5 C6 1.483(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.465(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6A C7A 1.463(15) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl2 171.83(10) . . ?
N1 Cu1 Cu1 95.37(10) . 14 ?
Cl2 Cu1 Cu1 92.79(4) . 14 ?
C1 N3 C4 120.1(3) . . ?
C1 N3 C5 123.1(3) . . ?
C4 N3 C5 116.6(3) . . ?
C1 N2 C7A 123.8(7) . . ?
C1 N2 C7 122.7(11) . . ?
C7A N2 C7 16(2) . . ?
C1 N2 H2N 110(2) . . ?
C7A N2 H2N 123(2) . . ?
C7 N2 H2N 115(2) . . ?
N1 C1 N3 125.3(3) . . ?
N1 C1 N2 117.5(3) . . ?
N3 C1 N2 117.2(3) . . ?
C1 N1 C2 118.2(12) . . ?
C1 N1 C2A 115.7(7) . . ?
C2 N1 C2A 16(3) . . ?
C1 N1 Cu1 122.5(3) . . ?
C2 N1 Cu1 119.3(13) . . ?
C2A N1 Cu1 118.7(7) . . ?
N1 C2 C3 114.1(19) . . ?
N1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 113.4(18) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C2A C3A 112.5(12) . . ?
N1 C2A H2A1 109.1 . . ?
C3A C2A H2A1 109.1 . . ?
N1 C2A H2A2 109.1 . . ?
C3A C2A H2A2 109.1 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4 C3A C2A 109.5(10) . . ?
C4 C3A H3A1 109.8 . . ?
C2A C3A H3A1 109.8 . . ?
C4 C3A H3A2 109.8 . . ?
C2A C3A H3A2 109.8 . . ?
H3A1 C3A H3A2 108.2 . . ?
C3A C4 N3 111.2(5) . . ?
C3A C4 C3 31.1(5) . . ?
N3 C4 C3 116.2(7) . . ?
C3A C4 H4A 82.0 . . ?
N3 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
C3A C4 H4B 133.8 . . ?
N3 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6A C5 N3 111.5(5) . . ?
C6A C5 C6 32.2(4) . . ?
N3 C5 C6 113.8(5) . . ?
C6A C5 H5A 133.6 . . ?
N3 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C6A C5 H5B 80.2 . . ?
N3 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 113.6(15) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C6 105.9(14) . . ?
N2 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
N2 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C5 C6A C7A 112.7(10) . . ?
C5 C6A H6A1 109.1 . . ?
C7A C6A H6A1 109.1 . . ?
C5 C6A H6A2 109.1 . . ?
C7A C6A H6A2 109.1 . . ?
H6A1 C6A H6A2 107.8 . . ?
N2 C7A C6A 111.9(13) . . ?
N2 C7A H7A1 109.2 . . ?
C6A C7A H7A1 109.2 . . ?
N2 C7A H7A2 109.2 . . ?
C6A C7A H7A2 109.2 . . ?
H7A1 C7A H7A2 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N3 C1 N1 0.1(5) . . . . ?
C5 N3 C1 N1 174.6(3) . . . . ?
C4 N3 C1 N2 -178.2(4) . . . . ?
C5 N3 C1 N2 -3.7(5) . . . . ?
C7A N2 C1 N1 -179.3(13) . . . . ?
C7 N2 C1 N1 161.6(15) . . . . ?
C7A N2 C1 N3 -0.9(13) . . . . ?
C7 N2 C1 N3 -20.0(16) . . . . ?
N3 C1 N1 C2 13(2) . . . . ?
N2 C1 N1 C2 -169(2) . . . . ?
N3 C1 N1 C2A -4.2(11) . . . . ?
N2 C1 N1 C2A 174.1(10) . . . . ?
N3 C1 N1 Cu1 -163.8(3) . . . . ?
N2 C1 N1 Cu1 14.5(5) . . . . ?
Cl2 Cu1 N1 C1 87.3(8) . . . . ?
Cu1 Cu1 N1 C1 -90.6(3) 14 . . . ?
Cl2 Cu1 N1 C2 -90(2) . . . . ?
Cu1 Cu1 N1 C2 92(2) 14 . . . ?
Cl2 Cu1 N1 C2A -71.7(13) . . . . ?
Cu1 Cu1 N1 C2A 110.4(10) 14 . . . ?
C1 N1 C2 C3 -34(4) . . . . ?
C2A N1 C2 C3 50(5) . . . . ?
Cu1 N1 C2 C3 143(2) . . . . ?
N1 C2 C3 C4 41(4) . . . . ?
C1 N1 C2A C3A 32.5(17) . . . . ?
C2 N1 C2A C3A -71(7) . . . . ?
Cu1 N1 C2A C3A -167.1(9) . . . . ?
N1 C2A C3A C4 -56.6(17) . . . . ?
C2A C3A C4 N3 51.5(11) . . . . ?
C2A C3A C4 C3 -54.4(17) . . . . ?
C1 N3 C4 C3A -25.1(6) . . . . ?
C5 N3 C4 C3A 160.1(5) . . . . ?
C1 N3 C4 C3 8.5(9) . . . . ?
C5 N3 C4 C3 -166.3(8) . . . . ?
C2 C3 C4 C3A 59(2) . . . . ?
C2 C3 C4 N3 -29(2) . . . . ?
C1 N3 C5 C6A 29.7(7) . . . . ?
C4 N3 C5 C6A -155.6(6) . . . . ?
C1 N3 C5 C6 -5.2(7) . . . . ?
C4 N3 C5 C6 169.4(7) . . . . ?
C6A C5 C6 C7 -57.0(17) . . . . ?
N3 C5 C6 C7 36.0(17) . . . . ?
C1 N2 C7 C6 48(3) . . . . ?
C7A N2 C7 C6 -51(4) . . . . ?
C5 C6 C7 N2 -54(3) . . . . ?
N3 C5 C6A C7A -49.9(13) . . . . ?
C6 C5 C6A C7A 51.0(15) . . . . ?
C1 N2 C7A C6A -20(2) . . . . ?
C7 N2 C7A C6A 71(6) . . . . ?
C5 C6A C7A N2 46(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.048


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

# Attachment 'al2-15_Str_21.cif'

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

# Formatted by publCIF
data_al2-15
_database_code_depnum_ccdc_archive 'CCDC 736656'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
bis(1,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine)dichloro-di-copper(I)
_chemical_name_common            
;bis(1,3,4,6,7,8-hexahydropyrimido(1,2-a)pyrimidine)dichloro-
di-copper(i)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H26 Cl2 Cu2 N6'
_chemical_formula_sum            'C14 H26 Cl2 Cu2 N6'
_chemical_formula_weight         476.39

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.994(7)
_cell_length_b                   7.167(3)
_cell_length_c                   17.257(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.497(5)
_cell_angle_gamma                90.00
_cell_volume                     1864.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4523
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6509
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2132
_reflns_number_gt                1805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_cell_refinement       'APEX-II(BRUKER-NONIUS, 2008)'
_computing_data_reduction        'APEX-II (BRUKER-NONIUS, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXTL (Bruker 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2132
_refine_ls_number_parameters     127
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.218
_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 0.08716(3) 0.71461(6) 0.28716(2) 0.0309(2) Uani 1 1 d . . .
Cl2 Cl 0.08529(5) 0.92481(12) 0.37232(5) 0.0327(2) Uani 1 1 d . . .
N1 N 0.1054(3) 0.5256(4) 0.22000(17) 0.0435(8) Uani 1 1 d D . .
C1 C 0.1169(2) 0.5538(4) 0.14960(18) 0.0267(6) Uani 1 1 d . A .
N2 N 0.0981(2) 0.7272(4) 0.11538(17) 0.0264(6) Uani 1 1 d D . .
C2 C 0.0951(4) 0.3233(9) 0.2453(5) 0.0313(11) Uani 0.508(5) 1 d PD A 1
H2A H 0.0946 0.3171 0.3025 0.038 Uiso 0.508(5) 1 calc PR A 1
H2B H 0.0400 0.2661 0.2080 0.038 Uiso 0.508(5) 1 calc PR A 1
C3 C 0.1744(5) 0.2313(9) 0.2376(5) 0.0351(12) Uani 0.508(5) 1 d PD A 1
H3A H 0.1761 0.0997 0.2555 0.042 Uiso 0.508(5) 1 calc PR A 1
H3B H 0.2283 0.2944 0.2739 0.042 Uiso 0.508(5) 1 calc PR A 1
C2A C 0.1502(5) 0.3443(9) 0.2596(4) 0.0313(11) Uani 0.492(5) 1 d PD A 2
H2A1 H 0.2151 0.3634 0.2834 0.038 Uiso 0.492(5) 1 calc PR A 2
H2A2 H 0.1281 0.3078 0.3046 0.038 Uiso 0.492(5) 1 calc PR A 2
C3A C 0.1309(5) 0.1946(9) 0.1972(5) 0.0351(12) Uani 0.492(5) 1 d PD A 2
H3A1 H 0.1523 0.0731 0.2237 0.042 Uiso 0.492(5) 1 calc PR A 2
H3A2 H 0.0662 0.1854 0.1682 0.042 Uiso 0.492(5) 1 calc PR A 2
C4 C 0.1734(3) 0.2387(6) 0.1432(3) 0.0515(11) Uani 1 1 d . . .
H4A H 0.2331 0.2075 0.1416 0.062 Uiso 1 1 calc R A 1
H4B H 0.1310 0.1450 0.1099 0.062 Uiso 1 1 calc R A 1
N3 N 0.14777(19) 0.4244(4) 0.10829(17) 0.0351(7) Uani 1 1 d D A .
C5 C 0.1620(3) 0.4590(6) 0.0306(2) 0.0471(10) Uani 1 1 d D . .
H5A H 0.2243 0.4978 0.0412 0.057 Uiso 1 1 calc R A 1
H5B H 0.1514 0.3428 -0.0023 0.057 Uiso 1 1 calc R A 1
C6 C 0.1045(4) 0.5996(9) -0.0138(4) 0.0326(10) Uani 0.521(6) 1 d PD A 1
H6A H 0.0422 0.5563 -0.0301 0.039 Uiso 0.521(6) 1 calc PR A 1
H6B H 0.1180 0.6303 -0.0643 0.039 Uiso 0.521(6) 1 calc PR A 1
C7 C 0.1171(6) 0.7679(18) 0.0400(6) 0.030(2) Uani 0.521(6) 1 d PD A 1
H7A H 0.1791 0.8122 0.0544 0.037 Uiso 0.521(6) 1 calc PR A 1
H7B H 0.0775 0.8690 0.0096 0.037 Uiso 0.521(6) 1 calc PR A 1
C6A C 0.1602(4) 0.6855(10) 0.0101(4) 0.0326(10) Uani 0.479(6) 1 d PD A 2
H6A1 H 0.2168 0.7438 0.0438 0.039 Uiso 0.479(6) 1 calc PR A 2
H6A2 H 0.1531 0.7045 -0.0486 0.039 Uiso 0.479(6) 1 calc PR A 2
C7A C 0.0842(7) 0.774(2) 0.0292(7) 0.030(2) Uani 0.479(6) 1 d PD A 2
H7A1 H 0.0842 0.9107 0.0216 0.037 Uiso 0.479(6) 1 calc PR A 2
H7A2 H 0.0269 0.7231 -0.0071 0.037 Uiso 0.479(6) 1 calc PR A 2
H2 H 0.058(3) 0.788(5) 0.132(2) 0.031(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0483(3) 0.0261(3) 0.0229(3) -0.00122(13) 0.0180(2) -0.00031(16)
Cl2 0.0428(4) 0.0289(4) 0.0326(4) -0.0067(3) 0.0205(3) -0.0052(3)
N1 0.090(3) 0.0196(14) 0.0231(14) 0.0039(11) 0.0217(15) 0.0111(15)
C1 0.0334(15) 0.0223(14) 0.0225(14) -0.0025(12) 0.0070(12) 0.0047(12)
N2 0.0382(15) 0.0241(13) 0.0215(14) 0.0018(10) 0.0162(12) 0.0040(11)
C2 0.034(3) 0.024(2) 0.037(3) 0.010(2) 0.013(3) 0.000(2)
C3 0.038(3) 0.020(2) 0.048(4) 0.005(2) 0.014(2) 0.000(2)
C2A 0.034(3) 0.024(2) 0.037(3) 0.010(2) 0.013(3) 0.000(2)
C3A 0.038(3) 0.020(2) 0.048(4) 0.005(2) 0.014(2) 0.000(2)
C4 0.048(2) 0.0240(17) 0.084(3) -0.010(2) 0.024(2) 0.0058(16)
N3 0.0401(15) 0.0292(14) 0.0336(16) -0.0095(12) 0.0090(12) 0.0104(12)
C5 0.048(2) 0.060(3) 0.0357(19) -0.0231(18) 0.0176(16) 0.0034(19)
C6 0.038(2) 0.042(3) 0.019(2) 0.0011(18) 0.0104(19) -0.0035(19)
C7 0.039(6) 0.029(2) 0.029(3) 0.003(2) 0.019(4) 0.001(5)
C6A 0.038(2) 0.042(3) 0.019(2) 0.0011(18) 0.0104(19) -0.0035(19)
C7A 0.039(6) 0.029(2) 0.029(3) 0.003(2) 0.019(4) 0.001(5)

_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 N1 1.867(3) . ?
Cu1 Cl2 2.1118(11) . ?
Cu1 Cu1 2.6517(14) 2 ?
N1 C1 1.304(4) . ?
N1 C2A 1.531(7) . ?
N1 C2 1.539(7) . ?
C1 N3 1.359(4) . ?
C1 N2 1.366(4) . ?
N2 C7 1.461(10) . ?
N2 C7A 1.467(11) . ?
N2 H2 0.89(4) . ?
C2 C3 1.474(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.625(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2A C3A 1.478(10) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4 1.362(9) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4 N3 1.462(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 C5 1.454(5) . ?
C5 C6 1.406(7) . ?
C5 C6A 1.659(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.495(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6A C7A 1.502(10) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 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
N1 Cu1 Cl2 172.14(12) . . ?
N1 Cu1 Cu1 93.24(12) . 2 ?
Cl2 Cu1 Cu1 94.57(3) . 2 ?
C1 N1 C2A 110.9(4) . . ?
C1 N1 C2 118.2(4) . . ?
C2A N1 C2 32.0(3) . . ?
C1 N1 Cu1 124.5(2) . . ?
C2A N1 Cu1 119.0(3) . . ?
C2 N1 Cu1 117.0(3) . . ?
N1 C1 N3 124.9(3) . . ?
N1 C1 N2 117.7(3) . . ?
N3 C1 N2 117.4(3) . . ?
C1 N2 C7 119.0(5) . . ?
C1 N2 C7A 125.6(6) . . ?
C7 N2 C7A 19.6(5) . . ?
C1 N2 H2 112(2) . . ?
C7 N2 H2 125(2) . . ?
C7A N2 H2 110(3) . . ?
C3 C2 N1 102.6(5) . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.2 . . ?
C2 C3 C4 110.8(6) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3A C2A N1 109.7(5) . . ?
C3A C2A H2A1 109.7 . . ?
N1 C2A H2A1 109.7 . . ?
C3A C2A H2A2 109.7 . . ?
N1 C2A H2A2 109.7 . . ?
H2A1 C2A H2A2 108.2 . . ?
C4 C3A C2A 107.4(6) . . ?
C4 C3A H3A1 110.2 . . ?
C2A C3A H3A1 110.2 . . ?
C4 C3A H3A2 110.2 . . ?
C2A C3A H3A2 110.2 . . ?
H3A1 C3A H3A2 108.5 . . ?
C3A C4 N3 111.0(4) . . ?
C3A C4 C3 31.4(4) . . ?
N3 C4 C3 110.5(4) . . ?
C3A C4 H4A 132.3 . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3A C4 H4B 80.6 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C1 N3 C5 124.3(3) . . ?
C1 N3 C4 120.4(3) . . ?
C5 N3 C4 115.3(3) . . ?
C6 C5 N3 110.5(4) . . ?
C6 C5 C6A 38.9(4) . . ?
N3 C5 C6A 111.5(3) . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5A 109.6 . . ?
C6A C5 H5A 73.1 . . ?
C6 C5 H5B 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C6A C5 H5B 135.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 108.1(6) . . ?
C5 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C6 111.6(8) . . ?
N2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7A C6A C5 108.8(7) . . ?
C7A C6A H6A1 109.9 . . ?
C5 C6A H6A1 109.9 . . ?
C7A C6A H6A2 109.9 . . ?
C5 C6A H6A2 109.9 . . ?
H6A1 C6A H6A2 108.3 . . ?
N2 C7A C6A 105.5(7) . . ?
N2 C7A H7A1 110.6 . . ?
C6A C7A H7A1 110.6 . . ?
N2 C7A H7A2 110.6 . . ?
C6A C7A H7A2 110.6 . . ?
H7A1 C7A H7A2 108.8 . . ?

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
Cl2 Cu1 N1 C1 -98.6(7) . . . . ?
Cu1 Cu1 N1 C1 87.9(3) 2 . . . ?
Cl2 Cu1 N1 C2A 52.6(9) . . . . ?
Cu1 Cu1 N1 C2A -121.0(4) 2 . . . ?
Cl2 Cu1 N1 C2 88.9(8) . . . . ?
Cu1 Cu1 N1 C2 -84.6(3) 2 . . . ?
C2A N1 C1 N3 12.8(6) . . . . ?
C2 N1 C1 N3 -21.6(6) . . . . ?
Cu1 N1 C1 N3 165.9(3) . . . . ?
C2A N1 C1 N2 -166.0(4) . . . . ?
C2 N1 C1 N2 159.6(4) . . . . ?
Cu1 N1 C1 N2 -12.9(5) . . . . ?
N1 C1 N2 C7 175.0(5) . . . . ?
N3 C1 N2 C7 -3.9(6) . . . . ?
N1 C1 N2 C7A -163.1(6) . . . . ?
N3 C1 N2 C7A 18.1(7) . . . . ?
C1 N1 C2 C3 53.5(7) . . . . ?
C2A N1 C2 C3 -31.1(6) . . . . ?
Cu1 N1 C2 C3 -133.4(5) . . . . ?
N1 C2 C3 C4 -62.1(6) . . . . ?
C1 N1 C2A C3A -44.5(7) . . . . ?
C2 N1 C2A C3A 65.5(8) . . . . ?
Cu1 N1 C2A C3A 160.7(4) . . . . ?
N1 C2A C3A C4 67.9(7) . . . . ?
C2A C3A C4 N3 -55.4(7) . . . . ?
C2A C3A C4 C3 39.9(6) . . . . ?
C2 C3 C4 C3A -52.6(7) . . . . ?
C2 C3 C4 N3 44.4(6) . . . . ?
N1 C1 N3 C5 -178.7(4) . . . . ?
N2 C1 N3 C5 0.1(5) . . . . ?
N1 C1 N3 C4 -1.8(5) . . . . ?
N2 C1 N3 C4 177.0(3) . . . . ?
C3A C4 N3 C1 24.4(6) . . . . ?
C3 C4 N3 C1 -9.2(5) . . . . ?
C3A C4 N3 C5 -158.5(5) . . . . ?
C3 C4 N3 C5 167.9(4) . . . . ?
C1 N3 C5 C6 -27.7(6) . . . . ?
C4 N3 C5 C6 155.3(4) . . . . ?
C1 N3 C5 C6A 14.1(5) . . . . ?
C4 N3 C5 C6A -162.9(4) . . . . ?
N3 C5 C6 C7 54.8(7) . . . . ?
C6A C5 C6 C7 -44.5(6) . . . . ?
C1 N2 C7 C6 33.4(8) . . . . ?
C7A N2 C7 C6 -82(3) . . . . ?
C5 C6 C7 N2 -59.5(8) . . . . ?
C6 C5 C6A C7A 52.6(7) . . . . ?
N3 C5 C6A C7A -43.7(7) . . . . ?
C1 N2 C7A C6A -48.2(10) . . . . ?
C7 N2 C7A C6A 28(2) . . . . ?
C5 C6A C7A N2 55.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.104