# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L2-Cl
#TrackingRef '16832_web_deposit_cif_file_0_DaliborMilic_1358031263.all_2-4_for deposition.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(μ-Chloro)-bis(N-benzyl-N'-((2-pyridin-2-yl)methyl)oxalamidato-N,N'',O)-
di-copper(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cl2 Cu2 N6 O4'
_chemical_formula_sum            'C30 H28 Cl2 Cu2 N6 O4'
_chemical_formula_weight         734.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   7.7369(3)
_cell_length_b                   9.8930(3)
_cell_length_c                   21.9325(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.955(4)
_cell_angle_gamma                90.00
_cell_volume                     1642.33(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    4994
_cell_measurement_theta_min      4.2192
_cell_measurement_theta_max      28.9434

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_min  0.65164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10974
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3231
_reflns_number_gt                2607
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
N-benzyl moiety is discretely disordered over two conformations with the
relative population parameter 0.840(5) for the major one.
;

_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)+(0.0383P)²+0.8320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3231
_refine_ls_number_parameters     258
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.2375(3) 0.6162(2) 0.52073(12) 0.0321(6) Uani 1 1 d . . .
C6 C 0.0347(3) 0.6063(2) 0.59020(13) 0.0341(6) Uani 1 1 d . . .
H6A H 0.1214 0.6108 0.6303 0.041 Uiso 1 1 calc R . .
H6B H 0.0075 0.5101 0.5801 0.041 Uiso 1 1 calc R . .
C1 C -0.1320(3) 0.6815(2) 0.59522(12) 0.0309(5) Uani 1 1 d . . .
C5 C -0.3187(3) 0.8619(3) 0.56111(13) 0.0384(6) Uani 1 1 d . . .
H5 H -0.3476 0.9382 0.5347 0.046 Uiso 1 1 calc R . .
C4 C -0.4261(4) 0.8289(3) 0.60128(14) 0.0421(7) Uani 1 1 d . . .
H4 H -0.5276 0.8818 0.6028 0.051 Uiso 1 1 calc R . .
C3 C -0.3844(4) 0.7178(3) 0.63950(14) 0.0430(7) Uani 1 1 d . . .
H3 H -0.4575 0.6927 0.6675 0.052 Uiso 1 1 calc R . .
C2 C -0.2350(4) 0.6434(3) 0.63661(14) 0.0388(6) Uani 1 1 d . . .
H2 H -0.2038 0.5670 0.6628 0.047 Uiso 1 1 calc R . .
C8 C 0.2773(3) 0.7056(2) 0.46826(12) 0.0335(6) Uani 1 1 d . . .
N3 N 0.4092(3) 0.6714(2) 0.44295(10) 0.0334(5) Uani 1 1 d D A .
H3N H 0.463(3) 0.597(2) 0.4558(12) 0.037(8) Uiso 1 1 d D . .
C9 C 0.4588(4) 0.7487(3) 0.39209(14) 0.0441(7) Uani 1 1 d D . .
H9A H 0.5875 0.7393 0.3945 0.053 Uiso 0.840(5) 1 calc PR A 1
H9B H 0.4331 0.8456 0.3971 0.053 Uiso 0.840(5) 1 calc PR A 1
H9C H 0.5846 0.7753 0.4043 0.053 Uiso 0.160(5) 1 d PR A 2
H9D H 0.3872 0.8323 0.3850 0.053 Uiso 0.160(5) 1 d PR A 2
C10A C 0.3614(5) 0.7015(3) 0.32972(15) 0.0451(9) Uani 0.840(5) 1 d PDU A 1
C11A C 0.4390(7) 0.6191(4) 0.2921(2) 0.0642(12) Uani 0.840(5) 1 d PDU A 1
H11A H 0.5595 0.5933 0.3044 0.077 Uiso 0.840(5) 1 calc PR A 1
C12A C 0.3339(8) 0.5736(5) 0.2346(2) 0.0826(15) Uani 0.840(5) 1 d PDU A 1
H12A H 0.3861 0.5187 0.2078 0.099 Uiso 0.840(5) 1 calc PR A 1
C13A C 0.1625(10) 0.6069(7) 0.2175(2) 0.1059(19) Uani 0.840(5) 1 d PDU A 1
H13A H 0.0945 0.5747 0.1791 0.127 Uiso 0.840(5) 1 calc PR A 1
C14A C 0.0869(8) 0.6854(6) 0.2544(2) 0.1009(19) Uani 0.840(5) 1 d PDU A 1
H14A H -0.0348 0.7076 0.2420 0.121 Uiso 0.840(5) 1 calc PR A 1
C15A C 0.1830(6) 0.7342(5) 0.30978(19) 0.0695(13) Uani 0.840(5) 1 d PDU A 1
H15A H 0.1273 0.7910 0.3349 0.083 Uiso 0.840(5) 1 calc PR A 1
C10B C 0.4314(10) 0.6691(5) 0.33300(18) 0.054(4) Uani 0.160(5) 1 d PDU A 2
C11B C 0.5689(15) 0.6021(14) 0.3144(5) 0.052(4) Uani 0.160(5) 1 d PDU A 2
H11B H 0.6854 0.6054 0.3389 0.062 Uiso 0.160(5) 1 calc PR A 2
C12B C 0.531(2) 0.5277(16) 0.2575(5) 0.061(4) Uani 0.160(5) 1 d PDU A 2
H12B H 0.6212 0.4756 0.2455 0.074 Uiso 0.160(5) 1 calc PR A 2
C13B C 0.369(2) 0.5302(19) 0.2206(7) 0.068(5) Uani 0.160(5) 1 d PDU A 2
H13B H 0.3435 0.4749 0.1844 0.082 Uiso 0.160(5) 1 calc PR A 2
C14B C 0.243(2) 0.611(3) 0.2346(7) 0.071(5) Uani 0.160(5) 1 d PDU A 2
H14B H 0.1334 0.6192 0.2060 0.085 Uiso 0.160(5) 1 calc PR A 2
C15B C 0.2713(14) 0.6808(16) 0.2899(4) 0.058(4) Uani 0.160(5) 1 d PDU A 2
H15B H 0.1810 0.7378 0.2989 0.070 Uiso 0.160(5) 1 calc PR A 2
O1 O 0.3224(3) 0.51156(17) 0.53740(9) 0.0411(5) Uani 1 1 d . . .
O2 O 0.1820(3) 0.80708(17) 0.45106(9) 0.0430(5) Uani 1 1 d . . .
Cu1 Cu -0.00633(4) 0.82621(3) 0.501301(15) 0.03580(12) Uani 1 1 d . . .
Cl1 Cl 0.16813(9) 1.02966(7) 0.56644(3) 0.03966(18) Uani 1 1 d . . .
N2 N 0.1062(3) 0.6688(2) 0.54169(10) 0.0349(5) Uani 1 1 d . . .
N1 N -0.1737(3) 0.7895(2) 0.55784(10) 0.0313(5) Uani 1 1 d . . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C7 O1 1.240(3) . ?
C7 N2 1.307(3) . ?
C7 C8 1.532(4) . ?
C6 N2 1.437(3) . ?
C6 C1 1.513(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 N1 1.345(3) . ?
C1 C2 1.379(3) . ?
C5 N1 1.345(3) . ?
C5 C4 1.369(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.380(4) . ?
C4 H4 0.9500 . ?
C3 C2 1.383(4) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C8 O2 1.256(3) . ?
C8 N3 1.304(3) . ?
N3 C9 1.468(3) . ?
N3 H3N 0.860(17) . ?
C9 C10A 1.493(4) . ?
C9 C10B 1.494(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10A C11A 1.382(5) . ?
C10A C15A 1.397(5) . ?
C11A C12A 1.425(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.342(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.340(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.374(6) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C10B C11B 1.384(5) . ?
C10B C15B 1.399(6) . ?
C11B C12B 1.426(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.343(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.340(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.375(6) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
O2 Cu1 2.0098(18) . ?
Cu1 N2 1.910(2) . ?
Cu1 N1 2.003(2) . ?
Cu1 Cl1 2.2444(7) 3_576 ?
Cu1 Cl1 2.6674(8) . ?
Cl1 Cu1 2.2444(7) 3_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C7 N2 129.2(2) . . ?
O1 C7 C8 121.8(2) . . ?
N2 C7 C8 109.0(2) . . ?
N2 C6 C1 107.9(2) . . ?
N2 C6 H6A 110.1 . . ?
C1 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C1 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 C6 116.5(2) . . ?
C2 C1 C6 122.1(2) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
O2 C8 N3 122.8(2) . . ?
O2 C8 C7 119.4(2) . . ?
N3 C8 C7 117.8(2) . . ?
C8 N3 C9 122.7(2) . . ?
C8 N3 H3N 116.7(19) . . ?
C9 N3 H3N 120.5(19) . . ?
N3 C9 C10A 111.8(2) . . ?
N3 C9 C10B 111.9(2) . . ?
N3 C9 H9A 109.3 . . ?
C10A C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10A C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N3 C9 H9C 109.3 . . ?
C10B C9 H9C 109.3 . . ?
N3 C9 H9D 109.2 . . ?
C10B C9 H9D 109.2 . . ?
H9C C9 H9D 107.9 . . ?
C11A C10A C15A 118.2(4) . . ?
C11A C10A C9 122.1(4) . . ?
C15A C10A C9 119.5(3) . . ?
C10A C11A C12A 118.4(5) . . ?
C10A C11A H11A 120.8 . . ?
C12A C11A H11A 120.8 . . ?
C13A C12A C11A 121.3(4) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C14A C13A C12A 120.2(6) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C15A 120.9(6) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A H14A 119.5 . . ?
C14A C15A C10A 120.9(5) . . ?
C14A C15A H15A 119.5 . . ?
C10A C15A H15A 119.5 . . ?
C11B C10B C15B 117.9(4) . . ?
C11B C10B C9 121.9(4) . . ?
C15B C10B C9 119.3(3) . . ?
C10B C11B C12B 118.2(5) . . ?
C10B C11B H11B 120.9 . . ?
C12B C11B H11B 120.9 . . ?
C13B C12B C11B 121.2(5) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C14B C13B C12B 120.1(6) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 120.8(6) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B C10B 120.7(5) . . ?
C14B C15B H15B 119.6 . . ?
C10B C15B H15B 119.6 . . ?
C8 O2 Cu1 110.94(16) . . ?
N2 Cu1 N1 81.72(8) . . ?
N2 Cu1 O2 82.24(8) . . ?
N1 Cu1 O2 163.25(8) . . ?
N2 Cu1 Cl1 164.40(7) . 3_576 ?
N1 Cu1 Cl1 100.46(6) . 3_576 ?
O2 Cu1 Cl1 93.74(6) . 3_576 ?
N2 Cu1 Cl1 103.61(7) . . ?
N1 Cu1 Cl1 97.21(6) . . ?
O2 Cu1 Cl1 91.19(6) . . ?
Cl1 Cu1 Cl1 91.50(2) 3_576 . ?
Cu1 Cl1 Cu1 88.50(2) 3_576 . ?
C7 N2 C6 122.4(2) . . ?
C7 N2 Cu1 118.31(18) . . ?
C6 N2 Cu1 119.10(15) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Cu1 114.67(16) . . ?
C5 N1 Cu1 126.15(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 919441'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L1-Br
#TrackingRef '16832_web_deposit_cif_file_0_DaliborMilic_1358031263.all_2-4_for deposition.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(μ-Bromo)-bis(N-(L-leucine)-N'-(pyridin-2-ylmethyl)oxalamidato-N,N'',O)-
di-copper(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Br2 Cu2 N6 O8'
_chemical_formula_sum            'C30 H40 Br2 Cu2 N6 O8'
_chemical_formula_weight         899.58
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.4814(3)
_cell_length_b                   9.3314(4)
_cell_length_c                   11.7613(3)
_cell_angle_alpha                81.072(3)
_cell_angle_beta                 78.321(3)
_cell_angle_gamma                76.097(4)
_cell_volume                     879.28(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    8841
_cell_measurement_theta_min      4.4205
_cell_measurement_theta_max      28.5301

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             454
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_min  0.42364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9239
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.43
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6032
_reflns_number_gt                5715
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0275P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_number_reflns         6032
_refine_ls_number_parameters     433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0502
_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
C1 C 0.9327(5) 0.7601(5) 0.0519(4) 0.0146(9) Uani 1 1 d . . .
C2 C 0.9913(5) 0.8486(6) 0.1109(4) 0.0214(10) Uani 1 1 d . . .
H2 H 1.0696 0.9046 0.0705 0.026 Uiso 1 1 calc R . .
C3 C 0.9354(5) 0.8541(6) 0.2278(4) 0.0241(11) Uani 1 1 d . . .
H3 H 0.9740 0.9149 0.2690 0.029 Uiso 1 1 calc R . .
C4 C 0.8221(5) 0.7709(6) 0.2863(4) 0.0242(11) Uani 1 1 d . . .
H4 H 0.7839 0.7726 0.3679 0.029 Uiso 1 1 calc R . .
C5 C 0.7659(5) 0.6853(5) 0.2236(4) 0.0194(10) Uani 1 1 d . . .
H5 H 0.6859 0.6305 0.2631 0.023 Uiso 1 1 calc R . .
C6 C 0.9912(5) 0.7468(5) -0.0768(4) 0.0171(10) Uani 1 1 d . . .
H6A H 0.9643 0.8451 -0.1226 0.021 Uiso 1 1 calc R . .
H6B H 1.1121 0.7092 -0.0926 0.021 Uiso 1 1 calc R . .
C7 C 0.9480(5) 0.5961(5) -0.2129(4) 0.0157(9) Uani 1 1 d . . .
C8 C 0.8456(5) 0.4857(5) -0.2166(4) 0.0152(9) Uani 1 1 d . . .
C9 C 0.7531(4) 0.3309(4) -0.3232(3) 0.0168(8) Uani 1 1 d . . .
H9 H 0.6365 0.3890 -0.3115 0.020 Uiso 1 1 calc R . .
C10 C 0.7950(4) 0.2754(4) -0.4434(2) 0.0216(7) Uani 1 1 d . . .
H10A H 0.9029 0.2043 -0.4495 0.026 Uiso 1 1 calc R . .
H10B H 0.8066 0.3607 -0.5037 0.026 Uiso 1 1 calc R . .
C11 C 0.6670(4) 0.1994(4) -0.4699(3) 0.0186(8) Uani 1 1 d . . .
H11 H 0.6374 0.1281 -0.4005 0.022 Uiso 1 1 calc R . .
C12 C 0.5094(5) 0.3111(5) -0.4940(4) 0.0335(11) Uani 1 1 d . . .
H12A H 0.5362 0.3815 -0.5621 0.050 Uiso 1 1 calc R . .
H12B H 0.4607 0.3652 -0.4258 0.050 Uiso 1 1 calc R . .
H12C H 0.4306 0.2581 -0.5094 0.050 Uiso 1 1 calc R . .
C13 C 0.7440(5) 0.1124(4) -0.5734(3) 0.0278(9) Uani 1 1 d . . .
H13A H 0.6630 0.0639 -0.5916 0.042 Uiso 1 1 calc R . .
H13B H 0.8401 0.0368 -0.5543 0.042 Uiso 1 1 calc R . .
H13C H 0.7786 0.1801 -0.6413 0.042 Uiso 1 1 calc R . .
C14 C 0.7700(5) 0.2000(5) -0.2278(4) 0.0160(9) Uani 1 1 d . . .
C15 C 0.6197(6) 0.0585(6) -0.0820(4) 0.0315(12) Uani 1 1 d . . .
H15A H 0.6823 -0.0360 -0.1097 0.047 Uiso 1 1 calc R . .
H15B H 0.5054 0.0509 -0.0506 0.047 Uiso 1 1 calc R . .
H15C H 0.6696 0.0812 -0.0206 0.047 Uiso 1 1 calc R . .
C16 C 0.1503(5) 0.3527(5) 0.1136(4) 0.0166(10) Uani 1 1 d . . .
C17 C 0.0920(5) 0.2603(5) 0.0576(4) 0.0201(10) Uani 1 1 d . . .
H17 H 0.0172 0.2022 0.1007 0.024 Uiso 1 1 calc R . .
C18 C 0.1435(5) 0.2534(6) -0.0618(4) 0.0258(12) Uani 1 1 d . . .
H18 H 0.1028 0.1928 -0.1018 0.031 Uiso 1 1 calc R . .
C19 C 0.2550(5) 0.3368(5) -0.1207(4) 0.0236(11) Uani 1 1 d . . .
H19 H 0.2923 0.3343 -0.2023 0.028 Uiso 1 1 calc R . .
C20 C 0.3115(5) 0.4228(5) -0.0611(4) 0.0224(11) Uani 1 1 d . . .
H20 H 0.3910 0.4773 -0.1019 0.027 Uiso 1 1 calc R . .
C21 C 0.0971(5) 0.3663(5) 0.2419(3) 0.0161(10) Uani 1 1 d . . .
H21A H -0.0240 0.4019 0.2601 0.019 Uiso 1 1 calc R . .
H21B H 0.1274 0.2684 0.2875 0.019 Uiso 1 1 calc R . .
C22 C 0.1408(5) 0.5151(5) 0.3759(4) 0.0179(10) Uani 1 1 d . . .
C23 C 0.2342(5) 0.6367(5) 0.3783(4) 0.0169(10) Uani 1 1 d . . .
C24 C 0.2646(4) 0.8204(4) 0.4983(3) 0.0173(8) Uani 1 1 d . . .
H24 H 0.1777 0.8765 0.5560 0.021 Uiso 1 1 calc R . .
C25 C 0.4134(4) 0.7591(3) 0.5584(3) 0.0194(6) Uani 1 1 d . . .
H25A H 0.5062 0.7111 0.5014 0.023 Uiso 1 1 calc R . .
H25B H 0.3865 0.6815 0.6222 0.023 Uiso 1 1 calc R . .
C26 C 0.4701(4) 0.8766(4) 0.6099(3) 0.0218(9) Uani 1 1 d . . .
H26 H 0.4992 0.9534 0.5447 0.026 Uiso 1 1 calc R . .
C27 C 0.3378(5) 0.9539(5) 0.7014(3) 0.0327(10) Uani 1 1 d . . .
H27A H 0.3806 1.0264 0.7316 0.049 Uiso 1 1 calc R . .
H27B H 0.3062 0.8802 0.7655 0.049 Uiso 1 1 calc R . .
H27C H 0.2412 1.0051 0.6660 0.049 Uiso 1 1 calc R . .
C28 C 0.6246(5) 0.8017(5) 0.6605(4) 0.0331(10) Uani 1 1 d . . .
H28A H 0.6619 0.8749 0.6940 0.050 Uiso 1 1 calc R . .
H28B H 0.7114 0.7597 0.5984 0.050 Uiso 1 1 calc R . .
H28C H 0.6002 0.7220 0.7217 0.050 Uiso 1 1 calc R . .
C29 C 0.2829(5) 0.9271(5) 0.3867(4) 0.0180(9) Uani 1 1 d . . .
C30 C 0.4638(6) 1.0272(6) 0.2336(4) 0.0295(11) Uani 1 1 d . . .
H30A H 0.4270 0.9857 0.1745 0.044 Uiso 1 1 calc R . .
H30B H 0.5809 1.0294 0.2094 0.044 Uiso 1 1 calc R . .
H30C H 0.3992 1.1284 0.2420 0.044 Uiso 1 1 calc R . .
N1 N 0.8211(4) 0.6772(4) 0.1081(3) 0.0150(8) Uani 1 1 d . . .
N2 N 0.9084(4) 0.6445(4) -0.1090(3) 0.0161(8) Uani 1 1 d . . .
N3 N 0.8618(4) 0.4268(4) -0.3149(3) 0.0181(8) Uani 1 1 d . . .
H3N H 0.9378 0.4455 -0.3749 0.022 Uiso 1 1 calc R . .
N4 N 0.2576(4) 0.4329(4) 0.0543(3) 0.0164(8) Uani 1 1 d . . .
N5 N 0.1789(4) 0.4708(4) 0.2716(3) 0.0153(8) Uani 1 1 d . . .
N6 N 0.1970(4) 0.6991(4) 0.4745(3) 0.0171(8) Uani 1 1 d . . .
H6N H 0.1247 0.6655 0.5307 0.020 Uiso 1 1 calc R . .
O1 O 1.0496(4) 0.6322(4) -0.2981(3) 0.0233(7) Uani 1 1 d . . .
O2 O 0.7442(3) 0.4533(3) -0.1284(2) 0.0184(7) Uani 1 1 d . . .
O3 O 0.8982(4) 0.1270(4) -0.2041(3) 0.0272(7) Uani 1 1 d . . .
O4 O 0.6222(4) 0.1751(4) -0.1777(3) 0.0221(7) Uani 1 1 d . . .
O5 O 0.0443(4) 0.4785(4) 0.4623(3) 0.0287(8) Uani 1 1 d . . .
O6 O 0.3321(3) 0.6736(3) 0.2881(2) 0.0180(7) Uani 1 1 d . . .
O7 O 0.1685(4) 0.9985(3) 0.3432(3) 0.0247(7) Uani 1 1 d . . .
O8 O 0.4406(4) 0.9356(4) 0.3447(3) 0.0190(7) Uani 1 1 d . . .
Cu1 Cu 0.75501(5) 0.55657(5) 0.00702(3) 0.01506(13) Uani 1 1 d . . .
Cu2 Cu 0.32664(5) 0.56024(5) 0.15293(4) 0.01544(13) Uani 1 1 d . . .
Br1 Br 0.64364(3) 0.38024(3) 0.15299(2) 0.01821(11) Uani 1 1 d . . .
Br2 Br 0.43453(3) 0.73484(3) 0.00480(2) 0.01808(10) Uani 1 1 d . . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.368(5) . ?
C1 C2 1.388(6) . ?
C1 C6 1.508(6) . ?
C2 C3 1.365(6) . ?
C3 C4 1.387(7) . ?
C4 C5 1.385(6) . ?
C5 N1 1.352(5) . ?
C6 N2 1.446(6) . ?
C7 O1 1.243(5) . ?
C7 N2 1.320(5) . ?
C7 C8 1.509(6) . ?
C8 O2 1.255(5) . ?
C8 N3 1.325(5) . ?
C9 N3 1.456(5) . ?
C9 C14 1.525(6) . ?
C9 C10 1.527(4) . ?
C10 C11 1.534(4) . ?
C11 C13 1.517(5) . ?
C11 C12 1.531(5) . ?
C14 O3 1.196(5) . ?
C14 O4 1.331(5) . ?
C15 O4 1.439(5) . ?
C16 N4 1.335(6) . ?
C16 C17 1.392(6) . ?
C16 C21 1.500(6) . ?
C17 C18 1.390(6) . ?
C18 C19 1.379(7) . ?
C19 C20 1.364(6) . ?
C20 N4 1.351(6) . ?
C21 N5 1.444(5) . ?
C22 O5 1.229(5) . ?
C22 N5 1.308(5) . ?
C22 C23 1.538(6) . ?
C23 O6 1.265(5) . ?
C23 N6 1.301(6) . ?
C24 N6 1.471(5) . ?
C24 C25 1.520(4) . ?
C24 C29 1.525(5) . ?
C25 C26 1.542(4) . ?
C26 C27 1.517(5) . ?
C26 C28 1.518(5) . ?
C29 O7 1.196(5) . ?
C29 O8 1.345(5) . ?
C30 O8 1.451(5) . ?
N1 Cu1 1.996(3) . ?
N2 Cu1 1.917(4) . ?
N4 Cu2 2.034(4) . ?
N5 Cu2 1.910(3) . ?
O2 Cu1 2.013(3) . ?
O6 Cu2 2.056(3) . ?
Cu1 Br1 2.4000(6) . ?
Cu1 Br2 2.8281(6) . ?
Cu2 Br2 2.3910(6) . ?
Cu2 Br1 2.8071(6) . ?

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 C1 C2 121.6(4) . . ?
N1 C1 C6 116.3(4) . . ?
C2 C1 C6 122.1(4) . . ?
C3 C2 C1 119.3(5) . . ?
C2 C3 C4 119.9(5) . . ?
C5 C4 C3 118.8(4) . . ?
N1 C5 C4 122.1(4) . . ?
N2 C6 C1 107.6(3) . . ?
O1 C7 N2 128.5(4) . . ?
O1 C7 C8 122.5(4) . . ?
N2 C7 C8 109.0(4) . . ?
O2 C8 N3 120.8(4) . . ?
O2 C8 C7 120.2(4) . . ?
N3 C8 C7 119.0(4) . . ?
N3 C9 C14 109.5(3) . . ?
N3 C9 C10 110.3(3) . . ?
C14 C9 C10 110.3(3) . . ?
C9 C10 C11 114.3(3) . . ?
C13 C11 C12 110.7(3) . . ?
C13 C11 C10 108.7(3) . . ?
C12 C11 C10 112.1(3) . . ?
O3 C14 O4 124.8(4) . . ?
O3 C14 C9 124.8(4) . . ?
O4 C14 C9 110.3(4) . . ?
N4 C16 C17 120.6(4) . . ?
N4 C16 C21 117.3(3) . . ?
C17 C16 C21 122.0(4) . . ?
C18 C17 C16 119.7(4) . . ?
C19 C18 C17 118.4(4) . . ?
C20 C19 C18 119.6(5) . . ?
N4 C20 C19 122.0(5) . . ?
N5 C21 C16 108.0(3) . . ?
O5 C22 N5 130.5(4) . . ?
O5 C22 C23 120.6(4) . . ?
N5 C22 C23 108.9(4) . . ?
O6 C23 N6 125.2(4) . . ?
O6 C23 C22 119.6(4) . . ?
N6 C23 C22 115.1(4) . . ?
N6 C24 C25 110.7(3) . . ?
N6 C24 C29 108.2(3) . . ?
C25 C24 C29 118.6(3) . . ?
C24 C25 C26 114.3(3) . . ?
C27 C26 C28 110.8(3) . . ?
C27 C26 C25 112.9(3) . . ?
C28 C26 C25 108.5(3) . . ?
O7 C29 O8 123.8(4) . . ?
O7 C29 C24 123.3(4) . . ?
O8 C29 C24 112.8(4) . . ?
C5 N1 C1 118.2(4) . . ?
C5 N1 Cu1 126.7(3) . . ?
C1 N1 Cu1 115.0(3) . . ?
C7 N2 C6 122.1(4) . . ?
C7 N2 Cu1 117.9(3) . . ?
C6 N2 Cu1 119.6(3) . . ?
C8 N3 C9 119.6(4) . . ?
C16 N4 C20 119.6(4) . . ?
C16 N4 Cu2 114.2(3) . . ?
C20 N4 Cu2 126.2(3) . . ?
C22 N5 C21 120.5(4) . . ?
C22 N5 Cu2 119.8(3) . . ?
C21 N5 Cu2 119.4(3) . . ?
C23 N6 C24 126.1(4) . . ?
C8 O2 Cu1 110.8(3) . . ?
C14 O4 C15 116.1(4) . . ?
C23 O6 Cu2 110.3(3) . . ?
C29 O8 C30 114.2(3) . . ?
N2 Cu1 N1 81.53(15) . . ?
N2 Cu1 O2 81.78(13) . . ?
N1 Cu1 O2 163.08(13) . . ?
N2 Cu1 Br1 160.69(12) . . ?
N1 Cu1 Br1 100.27(11) . . ?
O2 Cu1 Br1 94.56(9) . . ?
N2 Cu1 Br2 108.98(12) . . ?
N1 Cu1 Br2 95.56(10) . . ?
O2 Cu1 Br2 92.51(9) . . ?
Br1 Cu1 Br2 90.061(17) . . ?
N5 Cu2 N4 81.10(14) . . ?
N5 Cu2 O6 81.43(13) . . ?
N4 Cu2 O6 161.89(13) . . ?
N5 Cu2 Br2 161.60(12) . . ?
N4 Cu2 Br2 100.91(11) . . ?
O6 Cu2 Br2 94.20(9) . . ?
N5 Cu2 Br1 107.40(12) . . ?
N4 Cu2 Br1 94.42(10) . . ?
O6 Cu2 Br1 95.33(8) . . ?
Br2 Cu2 Br1 90.751(17) . . ?
Cu1 Br1 Cu2 89.745(19) . . ?
Cu2 Br2 Cu1 89.427(19) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 919442'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L2-Br
#TrackingRef '16832_web_deposit_cif_file_0_DaliborMilic_1358031263.all_2-4_for deposition.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(μ-Bromo)-bis(N-benzyl-N'-((2-pyridin-2-yl)methyl)oxalamidato-N,N'',O)-
di-copper(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Br2 Cu2 N6 O4'
_chemical_formula_sum            'C30 H28 Br2 Cu2 N6 O4'
_chemical_formula_weight         823.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.0988(6)
_cell_length_b                   9.6585(6)
_cell_length_c                   10.1449(6)
_cell_angle_alpha                93.172(5)
_cell_angle_beta                 90.749(5)
_cell_angle_gamma                94.721(5)
_cell_volume                     789.53(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      4.2327
_cell_measurement_theta_max      29.0328

_exptl_crystal_description       plate
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             410
_exptl_absorpt_coefficient_mu    3.923
_exptl_absorpt_correction_T_min  0.92202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9243
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2771
_reflns_number_gt                1927
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0245P)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         2771
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
C1 C 0.9535(6) 0.7051(6) -0.0147(5) 0.0197(13) Uani 1 1 d . . .
C2 C 1.0468(7) 0.7887(6) -0.0979(6) 0.0273(15) Uani 1 1 d . . .
H2 H 1.1383 0.8485 -0.0639 0.033 Uiso 1 1 calc R . .
C3 C 1.0057(7) 0.7841(6) -0.2292(6) 0.0295(15) Uani 1 1 d . . .
H3 H 1.0670 0.8424 -0.2868 0.035 Uiso 1 1 calc R . .
C4 C 0.8761(7) 0.6953(6) -0.2775(6) 0.0278(15) Uani 1 1 d . . .
H4 H 0.8469 0.6901 -0.3687 0.033 Uiso 1 1 calc R . .
C5 C 0.7880(7) 0.6129(6) -0.1904(5) 0.0243(14) Uani 1 1 d . . .
H5 H 0.6976 0.5513 -0.2235 0.029 Uiso 1 1 calc R . .
C6 C 0.9890(6) 0.7058(6) 0.1311(5) 0.0223(13) Uani 1 1 d . . .
H6A H 1.1026 0.6790 0.1472 0.027 Uiso 1 1 calc R . .
H6B H 0.9802 0.8001 0.1726 0.027 Uiso 1 1 calc R . .
C7 C 0.8790(6) 0.5759(5) 0.3113(6) 0.0197(13) Uani 1 1 d . . .
C8 C 0.7348(6) 0.4703(5) 0.3387(5) 0.0188(13) Uani 1 1 d . . .
C9 C 0.6069(7) 0.3118(5) 0.4956(5) 0.0245(14) Uani 1 1 d . . .
H9A H 0.4959 0.3365 0.4677 0.029 Uiso 1 1 calc R . .
H9B H 0.6085 0.3094 0.5930 0.029 Uiso 1 1 calc R . .
C10 C 0.6356(7) 0.1694(6) 0.4357(6) 0.0217(13) Uani 1 1 d . . .
C11 C 0.7366(7) 0.0848(6) 0.4986(6) 0.0323(16) Uani 1 1 d . . .
H11 H 0.7859 0.1150 0.5819 0.039 Uiso 1 1 calc R . .
C12 C 0.7669(8) -0.0440(6) 0.4410(7) 0.0405(18) Uani 1 1 d . . .
H12 H 0.8396 -0.1005 0.4835 0.049 Uiso 1 1 calc R . .
C13 C 0.6919(8) -0.0898(7) 0.3230(7) 0.0428(19) Uani 1 1 d . . .
H13 H 0.7099 -0.1794 0.2854 0.051 Uiso 1 1 calc R . .
C14 C 0.5911(8) -0.0072(6) 0.2588(7) 0.0368(17) Uani 1 1 d . . .
H14 H 0.5407 -0.0386 0.1762 0.044 Uiso 1 1 calc R . .
C15 C 0.5632(7) 0.1225(6) 0.3153(6) 0.0262(14) Uani 1 1 d . . .
H15 H 0.4935 0.1800 0.2709 0.031 Uiso 1 1 calc R . .
O1 O 0.9809(5) 0.6217(4) 0.3979(4) 0.0274(10) Uani 1 1 d . . .
O2 O 0.6256(4) 0.4382(4) 0.2505(3) 0.0244(9) Uani 1 1 d . . .
Cu1 Cu 0.69895(8) 0.51341(7) 0.07628(6) 0.0209(2) Uani 1 1 d . . .
Br1 Br 0.56223(7) 0.32384(6) -0.05807(6) 0.02422(18) Uani 1 1 d . . .
N1 N 0.8260(5) 0.6171(4) -0.0612(4) 0.0199(11) Uani 1 1 d . . .
N2 N 0.8681(5) 0.6068(4) 0.1870(4) 0.0192(11) Uani 1 1 d . . .
N3 N 0.7332(5) 0.4195(4) 0.4558(4) 0.0214(11) Uani 1 1 d . . .
H3N H 0.8113 0.4512 0.5135 0.026 Uiso 1 1 calc R . .


_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.345(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.503(7) . ?
C2 C3 1.366(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.340(6) . ?
C5 H5 0.9500 . ?
C6 N2 1.454(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.236(6) . ?
C7 N2 1.316(6) . ?
C7 C8 1.525(7) . ?
C8 O2 1.258(6) . ?
C8 N3 1.310(6) . ?
C9 N3 1.475(6) . ?
C9 C10 1.510(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(8) . ?
C10 C15 1.385(7) . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O2 Cu1 2.025(3) . ?
Cu1 N2 1.896(4) . ?
Cu1 N1 2.007(4) . ?
Cu1 Br1 2.4056(8) . ?
Cu1 Br1 2.7476(9) 2_665 ?
Br1 Cu1 2.7476(9) 2_665 ?
N3 H3N 0.8800 . ?

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 C1 C2 121.4(5) . . ?
N1 C1 C6 116.1(4) . . ?
C2 C1 C6 122.5(5) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C1 107.8(4) . . ?
N2 C6 H6A 110.1 . . ?
C1 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C1 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
O1 C7 N2 129.5(5) . . ?
O1 C7 C8 122.3(5) . . ?
N2 C7 C8 108.2(5) . . ?
O2 C8 N3 124.2(5) . . ?
O2 C8 C7 119.3(5) . . ?
N3 C8 C7 116.5(5) . . ?
N3 C9 C10 112.1(4) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 118.8(6) . . ?
C11 C10 C9 120.6(5) . . ?
C15 C10 C9 120.5(5) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 120.8(6) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C8 O2 Cu1 110.5(3) . . ?
N2 Cu1 N1 81.32(18) . . ?
N2 Cu1 O2 81.38(16) . . ?
N1 Cu1 O2 162.69(16) . . ?
N2 Cu1 Br1 156.64(14) . . ?
N1 Cu1 Br1 100.66(12) . . ?
O2 Cu1 Br1 95.16(10) . . ?
N2 Cu1 Br1 109.77(14) . 2_665 ?
N1 Cu1 Br1 92.16(13) . 2_665 ?
O2 Cu1 Br1 93.86(11) . 2_665 ?
Br1 Cu1 Br1 93.47(3) . 2_665 ?
Cu1 Br1 Cu1 86.53(3) . 2_665 ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Cu1 126.0(4) . . ?
C1 N1 Cu1 115.2(4) . . ?
C7 N2 C6 121.1(4) . . ?
C7 N2 Cu1 119.5(3) . . ?
C6 N2 Cu1 119.4(3) . . ?
C8 N3 C9 123.1(5) . . ?
C8 N3 H3N 118.4 . . ?
C9 N3 H3N 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.125

#===END

_database_code_depnum_ccdc_archive 'CCDC 919443'
