# 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_ju402
#TrackingRef 'Complex 1.cif'


#####################################################################
# CHEMICAL INFORMATION #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H14 Cl2 Cu N6 O2'
_chemical_formula_sum            'C15 H14 Cl2 Cu N6 O2'
_chemical_formula_weight         444.76
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
# UNIT CELL INFORMATION #
#####################################################################
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.5074(5)
_cell_length_b                   9.5783(5)
_cell_length_c                   11.9155(6)
_cell_angle_alpha                96.8542(7)
_cell_angle_beta                 105.6088(7)
_cell_angle_gamma                117.5410(6)
_cell_volume                     888.09(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    844
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      23.62

#####################################################################
# CRYSTAL INFORMATION #
#####################################################################
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_special_details           ?

#####################################################################
# ABSORPTION CORRECTION #
#####################################################################
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.923

#####################################################################
# DATA COLLECTION #
#####################################################################
_diffrn_ambient_temperature      294(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       'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9893
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3222
_reflns_number_gt                2891
_reflns_threshold_expression     I>2σ(I)

#####################################################################
# COMPUTING PROGRAMS #
#####################################################################
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#####################################################################
# REFINEMENT INFORMATION #
#####################################################################
_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)+(0.0507P)²+0.9456P] 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         3222
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070

#####################################################################
# ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

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 0.50212(4) 0.08872(4) 0.13367(3) 0.03174(14) Uani 1 1 d . . .
Cl1 Cl 0.40733(9) -0.01057(10) 0.27930(6) 0.03660(19) Uani 1 1 d . . .
Cl2 Cl 0.54381(11) 0.16358(9) -0.03975(7) 0.0413(2) Uani 1 1 d . . .
O1 O 0.4952(3) 0.5862(3) 0.35890(19) 0.0406(5) Uani 1 1 d . . .
O2 O 0.9201(3) 0.8089(3) 0.5394(2) 0.0409(5) Uani 1 1 d . . .
N1 N 0.4417(3) 0.2628(3) 0.1613(2) 0.0358(6) Uani 1 1 d . . .
N2 N 0.5242(3) 0.3817(3) 0.2627(2) 0.0365(6) Uani 1 1 d . . .
N3 N 0.4407(3) 0.4610(3) 0.2598(2) 0.0352(6) Uani 1 1 d . . .
N4 N 1.0043(3) 0.7561(3) 0.6197(2) 0.0375(6) Uani 1 1 d . . .
N5 N 1.1600(3) 0.8662(3) 0.7011(2) 0.0408(6) Uani 1 1 d . . .
N6 N 1.2180(3) 0.7824(3) 0.7569(2) 0.0371(6) Uani 1 1 d . . .
C1 C 0.2985(4) 0.3941(4) 0.1580(3) 0.0342(6) Uani 1 1 d . . .
C2 C 0.3008(4) 0.2646(4) 0.0928(3) 0.0338(6) Uani 1 1 d . . .
C3 C 0.1711(4) 0.1624(4) -0.0192(3) 0.0458(8) Uani 1 1 d . . .
H3 H 0.1723 0.0777 -0.0652 0.055 Uiso 1 1 calc R . .
C4 C 0.0421(5) 0.1934(5) -0.0575(3) 0.0541(9) Uani 1 1 d . . .
H4 H -0.0475 0.1268 -0.1313 0.065 Uiso 1 1 calc R . .
C5 C 0.0400(5) 0.3224(5) 0.0105(4) 0.0553(9) Uani 1 1 d . . .
H5 H -0.0522 0.3364 -0.0192 0.066 Uiso 1 1 calc R . .
C6 C 0.1679(4) 0.4281(5) 0.1186(3) 0.0481(8) Uani 1 1 d . . .
H6 H 0.1683 0.5155 0.1623 0.058 Uiso 1 1 calc R . .
C7 C 0.6204(4) 0.7440(4) 0.3502(3) 0.0378(7) Uani 1 1 d . . .
H7A H 0.5652 0.7801 0.2895 0.045 Uiso 1 1 calc R . .
H7B H 0.7074 0.7347 0.3283 0.045 Uiso 1 1 calc R . .
C8 C 0.6973(4) 0.8626(4) 0.4742(3) 0.0379(7) Uani 1 1 d . . .
H8A H 0.6075 0.8697 0.4934 0.045 Uiso 1 1 calc R . .
H8B H 0.7778 0.9706 0.4722 0.045 Uiso 1 1 calc R . .
C9 C 0.7874(4) 0.8169(4) 0.5739(3) 0.0391(7) Uani 1 1 d . . .
H9A H 0.8372 0.8990 0.6513 0.047 Uiso 1 1 calc R . .
H9B H 0.7086 0.7114 0.5807 0.047 Uiso 1 1 calc R . .
C10 C 1.0963(4) 0.6176(4) 0.7102(3) 0.0320(6) Uani 1 1 d . . .
C11 C 1.0942(4) 0.4794(4) 0.7388(3) 0.0389(7) Uani 1 1 d . . .
H11 H 1.1848 0.4888 0.8008 0.047 Uiso 1 1 calc R . .
C12 C 0.9525(4) 0.3294(4) 0.6710(3) 0.0442(8) Uani 1 1 d . . .
H12 H 0.9471 0.2350 0.6878 0.053 Uiso 1 1 calc R . .
C13 C 0.8145(4) 0.3136(4) 0.5766(3) 0.0439(8) Uani 1 1 d . . .
H13 H 0.7218 0.2090 0.5326 0.053 Uiso 1 1 calc R . .
C14 C 0.8124(4) 0.4463(4) 0.5477(3) 0.0388(7) Uani 1 1 d . . .
H14 H 0.7216 0.4360 0.4855 0.047 Uiso 1 1 calc R . .
C15 C 0.9564(4) 0.5987(4) 0.6181(3) 0.0318(6) Uani 1 1 d . . .


#####################################################################
# MOLECULAR GEOMETRY #
#####################################################################
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 2.019(2) . ?
Cu1 N6 2.240(2) 2_766 ?
Cu1 Cl1 2.2738(7) . ?
Cu1 Cl2 2.3236(8) 2_655 ?
Cu1 Cl2 2.3395(8) . ?
Cl2 Cu1 2.3236(8) 2_655 ?
O1 N3 1.363(3) . ?
O1 C7 1.467(4) . ?
O2 N4 1.375(3) . ?
O2 C9 1.458(4) . ?
N1 N2 1.307(3) . ?
N1 C2 1.377(4) . ?
N2 N3 1.326(3) . ?
N3 C1 1.357(4) . ?
N4 N5 1.335(4) . ?
N4 C15 1.354(4) . ?
N5 N6 1.315(4) . ?
N6 C10 1.377(4) . ?
N6 Cu1 2.240(2) 2_766 ?
C1 C2 1.396(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.502(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.503(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.396(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.410(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9300 . ?

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 N6 104.18(10) . 2_766 ?
N1 Cu1 Cl1 90.18(8) . . ?
N6 Cu1 Cl1 97.43(7) 2_766 . ?
N1 Cu1 Cl2 155.52(8) . 2_655 ?
N6 Cu1 Cl2 99.80(7) 2_766 2_655 ?
Cl1 Cu1 Cl2 91.55(3) . 2_655 ?
N1 Cu1 Cl2 87.56(8) . . ?
N6 Cu1 Cl2 93.61(7) 2_766 . ?
Cl1 Cu1 Cl2 168.95(3) . . ?
Cl2 Cu1 Cl2 86.09(3) 2_655 . ?
Cu1 Cl2 Cu1 93.91(3) 2_655 . ?
N3 O1 C7 111.2(2) . . ?
N4 O2 C9 111.2(2) . . ?
N2 N1 C2 109.6(2) . . ?
N2 N1 Cu1 121.40(18) . . ?
C2 N1 Cu1 128.2(2) . . ?
N1 N2 N3 106.9(2) . . ?
N2 N3 C1 113.1(2) . . ?
N2 N3 O1 118.8(2) . . ?
C1 N3 O1 127.8(2) . . ?
N5 N4 C15 113.6(2) . . ?
N5 N4 O2 118.8(2) . . ?
C15 N4 O2 127.1(2) . . ?
N6 N5 N4 106.4(2) . . ?
N5 N6 C10 109.2(2) . . ?
N5 N6 Cu1 117.80(19) . 2_766 ?
C10 N6 Cu1 130.87(19) . 2_766 ?
N3 C1 C2 102.9(2) . . ?
N3 C1 C6 133.6(3) . . ?
C2 C1 C6 123.4(3) . . ?
N1 C2 C3 131.9(3) . . ?
N1 C2 C1 107.6(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 114.6(3) . . ?
C5 C6 H6 122.7 . . ?
C1 C6 H6 122.7 . . ?
O1 C7 C8 105.6(2) . . ?
O1 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
O1 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 C9 114.2(2) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 C8 105.7(2) . . ?
O2 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
O2 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N6 C10 C15 108.4(3) . . ?
N6 C10 C11 131.7(3) . . ?
C15 C10 C11 119.9(3) . . ?
C12 C11 C10 116.8(3) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 115.3(3) . . ?
C13 C14 H14 122.4 . . ?
C15 C14 H14 122.4 . . ?
N4 C15 C10 102.4(2) . . ?
N4 C15 C14 134.0(3) . . ?
C10 C15 C14 123.6(3) . . ?
_database_code_depnum_ccdc_archive 'CCDC 807183'
#######################################################################
#
#                 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_ju403
#TrackingRef 'Complex 2.cif'


#####################################################################
# CHEMICAL INFORMATION #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H14 Cu I N6 O2'
_chemical_formula_sum            'C15 H14 Cu I N6 O2'
_chemical_formula_weight         500.76
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
# UNIT CELL INFORMATION #
#####################################################################
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.7653(8)
_cell_length_b                   10.1887(11)
_cell_length_c                   10.3492(12)
_cell_angle_alpha                101.924(3)
_cell_angle_beta                 97.576(2)
_cell_angle_gamma                115.951(3)
_cell_volume                     876.51(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      12.42
_cell_measurement_theta_max      22.68

#####################################################################
# CRYSTAL INFORMATION #
#####################################################################
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_special_details           ?

#####################################################################
# ABSORPTION CORRECTION #
#####################################################################
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.651

#####################################################################
# DATA COLLECTION #
#####################################################################
_diffrn_ambient_temperature      294(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       'Philips PW 1100'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.01
_diffrn_reflns_number            3458
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3257
_reflns_number_gt                2553
_reflns_threshold_expression     I>2σ(I)

#####################################################################
# COMPUTING PROGRAMS #
#####################################################################
_computing_data_collection       'FEBO (Belletti, 1993)'
_computing_cell_refinement       FEBO
_computing_data_reduction        FEBO
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#####################################################################
# REFINEMENT INFORMATION #
#####################################################################
_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)+(0.0873P)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         3257
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.128

#####################################################################
# ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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 0.59569(8) 0.14330(8) 0.60152(7) 0.0522(2) Uani 1 1 d . . .
I1 I 0.38811(4) -0.09816(5) 0.65665(4) 0.05686(18) Uani 1 1 d . . .
O1 O 0.5348(5) 0.6156(5) 0.8583(4) 0.0608(11) Uani 1 1 d . . .
O2 O 0.9223(5) 0.8042(5) 1.0462(4) 0.0573(10) Uani 1 1 d . . .
N1 N 0.5081(6) 0.2955(6) 0.6442(5) 0.0555(12) Uani 1 1 d . . .
N2 N 0.5822(6) 0.4213(6) 0.7475(6) 0.0601(13) Uani 1 1 d . . .
N3 N 0.4943(5) 0.4916(5) 0.7492(5) 0.0526(12) Uani 1 1 d . . .
N4 N 0.9932(5) 0.7504(5) 1.1294(5) 0.0454(10) Uani 1 1 d . . .
N5 N 1.1359(5) 0.8478(5) 1.2141(5) 0.0492(11) Uani 1 1 d . . .
N6 N 1.1825(5) 0.7658(5) 1.2709(4) 0.0426(10) Uani 1 1 d . . .
C1 C 0.3568(6) 0.4104(6) 0.6464(5) 0.0412(11) Uani 1 1 d . . .
C2 C 0.2271(7) 0.4301(7) 0.6101(6) 0.0492(13) Uani 1 1 d . . .
H2 H 0.2237 0.5183 0.6517 0.059 Uiso 1 1 calc R . .
C3 C 0.1045(7) 0.3119(7) 0.5095(6) 0.0549(15) Uani 1 1 d . . .
H3 H 0.0129 0.3176 0.4836 0.066 Uiso 1 1 calc R . .
C4 C 0.1134(7) 0.1826(8) 0.4447(6) 0.0669(18) Uani 1 1 d . . .
H4 H 0.0275 0.1055 0.3757 0.080 Uiso 1 1 calc R . .
C5 C 0.2428(8) 0.1638(7) 0.4780(6) 0.0625(17) Uani 1 1 d . . .
H5 H 0.2476 0.0774 0.4334 0.075 Uiso 1 1 calc R . .
C6 C 0.3661(6) 0.2822(6) 0.5824(5) 0.0430(12) Uani 1 1 d . . .
C7 C 0.6575(7) 0.7549(7) 0.8481(7) 0.0618(16) Uani 1 1 d . . .
H7A H 0.6156 0.7917 0.7821 0.074 Uiso 1 1 calc R . .
H7B H 0.7401 0.7375 0.8189 0.074 Uiso 1 1 calc R . .
C8 C 0.7216(8) 0.8698(7) 0.9867(7) 0.0692(19) Uani 1 1 d . . .
H8A H 0.6369 0.8843 1.0146 0.083 Uiso 1 1 calc R . .
H8B H 0.7998 0.9669 0.9810 0.083 Uiso 1 1 calc R . .
C9 C 0.7960(7) 0.8231(8) 1.0949(7) 0.0618(16) Uani 1 1 d . . .
H9A H 0.8382 0.9015 1.1823 0.074 Uiso 1 1 calc R . .
H9B H 0.7190 0.7281 1.1052 0.074 Uiso 1 1 calc R . .
C10 C 1.0661(6) 0.6150(6) 1.2210(5) 0.0406(11) Uani 1 1 d . . .
C11 C 1.0598(6) 0.4846(7) 1.2526(6) 0.0490(13) Uani 1 1 d . . .
H11 H 1.1399 0.4908 1.3173 0.059 Uiso 1 1 calc R . .
C12 C 0.9289(7) 0.3485(7) 1.1823(7) 0.0565(15) Uani 1 1 d . . .
H12 H 0.9211 0.2596 1.1992 0.068 Uiso 1 1 calc R . .
C13 C 0.8046(7) 0.3374(7) 1.0849(6) 0.0545(14) Uani 1 1 d . . .
H13 H 0.7181 0.2419 1.0403 0.065 Uiso 1 1 calc R . .
C14 C 0.8087(6) 0.4631(6) 1.0550(5) 0.0478(13) Uani 1 1 d . . .
H14 H 0.7282 0.4575 0.9913 0.057 Uiso 1 1 calc R . .
C15 C 0.9443(6) 0.6020(6) 1.1279(5) 0.0395(11) Uani 1 1 d . . .


#####################################################################
# MOLECULAR GEOMETRY #
#####################################################################
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 N6 2.069(4) 2_767 ?
Cu1 N1 2.075(5) . ?
Cu1 I1 2.6471(9) . ?
Cu1 I1 2.6539(9) 2_656 ?
Cu1 Cu1 2.8439(14) 2_656 ?
I1 Cu1 2.6539(9) 2_656 ?
O1 N3 1.372(6) . ?
O1 C7 1.438(8) . ?
O2 N4 1.376(5) . ?
O2 C9 1.464(8) . ?
N1 N2 1.315(6) . ?
N1 C6 1.385(6) . ?
N2 N3 1.336(6) . ?
N3 C1 1.381(6) . ?
N4 N5 1.343(6) . ?
N4 C15 1.368(7) . ?
N5 N6 1.310(6) . ?
N6 C10 1.381(7) . ?
N6 Cu1 2.069(4) 2_767 ?
C1 C2 1.383(7) . ?
C1 C6 1.384(7) . ?
C2 C3 1.363(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.499(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.523(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.366(7) . ?
C10 C11 1.410(7) . ?
C11 C12 1.369(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(7) . ?
C14 H14 0.9300 . ?

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
N6 Cu1 N1 109.61(18) 2_767 . ?
N6 Cu1 I1 111.55(12) 2_767 . ?
N1 Cu1 I1 102.09(15) . . ?
N6 Cu1 I1 109.89(12) 2_767 2_656 ?
N1 Cu1 I1 108.19(15) . 2_656 ?
I1 Cu1 I1 115.11(3) . 2_656 ?
N6 Cu1 Cu1 131.25(13) 2_767 2_656 ?
N1 Cu1 Cu1 119.10(13) . 2_656 ?
I1 Cu1 Cu1 57.67(3) . 2_656 ?
I1 Cu1 Cu1 57.44(3) 2_656 2_656 ?
Cu1 I1 Cu1 64.89(3) . 2_656 ?
N3 O1 C7 112.8(5) . . ?
N4 O2 C9 112.2(4) . . ?
N2 N1 C6 108.7(4) . . ?
N2 N1 Cu1 122.1(3) . . ?
C6 N1 Cu1 129.0(4) . . ?
N1 N2 N3 107.5(4) . . ?
N2 N3 O1 119.0(4) . . ?
N2 N3 C1 112.1(4) . . ?
O1 N3 C1 128.0(4) . . ?
N5 N4 C15 112.9(4) . . ?
N5 N4 O2 118.9(4) . . ?
C15 N4 O2 127.8(4) . . ?
N6 N5 N4 106.5(4) . . ?
N5 N6 C10 108.4(4) . . ?
N5 N6 Cu1 122.7(3) . 2_767 ?
C10 N6 Cu1 128.7(3) . 2_767 ?
N3 C1 C2 134.1(5) . . ?
N3 C1 C6 102.8(4) . . ?
C2 C1 C6 122.9(5) . . ?
C3 C2 C1 115.8(5) . . ?
C3 C2 H2 122.1 . . ?
C1 C2 H2 122.1 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 123.1(5) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 115.6(6) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
C1 C6 N1 108.8(4) . . ?
C1 C6 C5 121.2(5) . . ?
N1 C6 C5 130.0(5) . . ?
O1 C7 C8 107.4(6) . . ?
O1 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 C9 113.3(5) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O2 C9 C8 105.7(6) . . ?
O2 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
O2 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C15 C10 N6 109.9(4) . . ?
C15 C10 C11 120.3(5) . . ?
N6 C10 C11 129.8(4) . . ?
C12 C11 C10 116.0(5) . . ?
C12 C11 H11 122.0 . . ?
C10 C11 H11 122.0 . . ?
C11 C12 C13 122.7(5) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 114.9(5) . . ?
C13 C14 H14 122.6 . . ?
C15 C14 H14 122.6 . . ?
C10 C15 N4 102.2(4) . . ?
C10 C15 C14 124.4(5) . . ?
N4 C15 C14 133.4(5) . . ?
_database_code_depnum_ccdc_archive 'CCDC 807184'
#######################################################################
#
#                 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_ju432b
#TrackingRef 'Complex 3.cif'


#####################################################################
# CHEMICAL INFORMATION #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H34 Br4 Cu2 N14 O4'
_chemical_formula_sum            'C34 H34 Br4 Cu2 N14 O4'
_chemical_formula_weight         1149.47
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
# UNIT CELL INFORMATION #
#####################################################################
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   8.9859(11)
_cell_length_b                   17.166(2)
_cell_length_c                   27.480(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.734(2)
_cell_angle_gamma                90.00
_cell_volume                     4238.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    775
_cell_measurement_theta_min      6.54
_cell_measurement_theta_max      22.68

#####################################################################
# CRYSTAL INFORMATION #
#####################################################################
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_special_details           ?

#####################################################################
# ABSORPTION CORRECTION #
#####################################################################
_exptl_absorpt_coefficient_mu    4.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.722

#####################################################################
# DATA COLLECTION #
#####################################################################
_diffrn_ambient_temperature      294(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       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21533
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.55
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.55
_reflns_number_total             3971
_reflns_number_gt                2602
_reflns_threshold_expression     I>2σ(I)

#####################################################################
# COMPUTING PROGRAMS #
#####################################################################
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

#####################################################################
# REFINEMENT INFORMATION #
#####################################################################
_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)+(0.0722P)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         3971
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.107

#####################################################################
# ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

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 0.20050(8) 0.39967(3) 0.13296(2) 0.0366(2) Uani 1 1 d . . .
Br1 Br -0.01312(7) 0.40301(3) 0.07877(2) 0.0477(2) Uani 1 1 d . . .
Br2 Br 0.47433(7) 0.39856(4) 0.12668(3) 0.0559(2) Uani 1 1 d . . .
O1A O 0.1586(4) 0.6827(2) 0.20020(14) 0.0450(10) Uani 1 1 d . . .
N1A N 0.2019(5) 0.5161(2) 0.13492(17) 0.0381(11) Uani 1 1 d . . .
N2A N 0.1583(5) 0.5546(2) 0.17388(17) 0.0420(12) Uani 1 1 d . . .
N3A N 0.1757(5) 0.6300(2) 0.16282(18) 0.0413(12) Uani 1 1 d . . .
C1A C 0.2321(6) 0.6431(3) 0.1179(2) 0.0386(14) Uani 1 1 d . . .
C2A C 0.2750(7) 0.7091(3) 0.0926(2) 0.0523(17) Uani 1 1 d . . .
H2A H 0.2656 0.7589 0.1055 0.063 Uiso 1 1 calc R . .
C3A C 0.3313(8) 0.6963(4) 0.0480(3) 0.0607(18) Uani 1 1 d . . .
H3A H 0.3614 0.7390 0.0298 0.073 Uiso 1 1 calc R . .
C4A C 0.3466(9) 0.6205(4) 0.0277(3) 0.0637(19) Uani 1 1 d . . .
H4A H 0.3866 0.6147 -0.0032 0.076 Uiso 1 1 calc R . .
C5A C 0.3026(8) 0.5558(3) 0.0533(2) 0.0531(17) Uani 1 1 d . . .
H5A H 0.3099 0.5059 0.0403 0.064 Uiso 1 1 calc R . .
C6A C 0.2472(6) 0.5682(3) 0.0993(2) 0.0378(13) Uani 1 1 d . . .
C7A C 0.0064(6) 0.7097(3) 0.2037(2) 0.0484(15) Uani 1 1 d . . .
H7A1 H -0.0618 0.6659 0.2049 0.058 Uiso 1 1 calc R . .
H7A2 H -0.0199 0.7420 0.1759 0.058 Uiso 1 1 calc R . .
C8A C 0.0000 0.7561(4) 0.2500 0.051(2) Uani 1 2 d S . .
H8A1 H -0.0869 0.7896 0.2484 0.061 Uiso 0.50 1 calc PR . .
H8A2 H 0.0869 0.7896 0.2516 0.061 Uiso 0.50 1 calc PR . .
O1B O 0.0190(4) 0.1226(2) 0.18255(14) 0.0422(10) Uani 1 1 d . . .
N1B N 0.1862(5) 0.2828(2) 0.13434(17) 0.0380(11) Uani 1 1 d . . .
N2B N 0.1037(5) 0.2486(2) 0.16674(17) 0.0407(12) Uani 1 1 d . . .
N3B N 0.1044(5) 0.1724(2) 0.15574(18) 0.0391(11) Uani 1 1 d . . .
C1B C 0.1880(6) 0.1556(3) 0.1161(2) 0.0375(13) Uani 1 1 d . . .
C2B C 0.2224(8) 0.0862(3) 0.0919(2) 0.0520(17) Uani 1 1 d . . .
H2B H 0.1834 0.0382 0.1009 0.062 Uiso 1 1 calc R . .
C3B C 0.3173(9) 0.0945(4) 0.0539(3) 0.0625(19) Uani 1 1 d . . .
H3B H 0.3488 0.0502 0.0375 0.075 Uiso 1 1 calc R . .
C4B C 0.3691(8) 0.1675(4) 0.0387(2) 0.0631(19) Uani 1 1 d . . .
H4B H 0.4301 0.1701 0.0117 0.076 Uiso 1 1 calc R . .
C5B C 0.3331(7) 0.2355(3) 0.0623(2) 0.0511(16) Uani 1 1 d . . .
H5B H 0.3688 0.2836 0.0521 0.061 Uiso 1 1 calc R . .
C6B C 0.2400(6) 0.2284(3) 0.1024(2) 0.0360(13) Uani 1 1 d . . .
C7B C 0.1065(6) 0.0858(3) 0.2208(2) 0.0427(14) Uani 1 1 d . . .
H7B1 H 0.1543 0.1249 0.2412 0.051 Uiso 1 1 calc R . .
H7B2 H 0.1828 0.0529 0.2070 0.051 Uiso 1 1 calc R . .
C8B C 0.0000 0.0381(4) 0.2500 0.0399(19) Uani 1 2 d S . .
H8B1 H 0.0565 0.0047 0.2719 0.048 Uiso 0.50 1 calc PR . .
H8B2 H -0.0565 0.0047 0.2281 0.048 Uiso 0.50 1 calc PR . .
N4 N 0.1789(6) 0.3981(3) 0.21285(19) 0.0480(12) Uani 1 1 d . . .
C9 C 0.1788(6) 0.3935(3) 0.2534(2) 0.0420(14) Uani 1 1 d . . .
C10 C 0.1787(9) 0.3866(5) 0.3058(2) 0.081(3) Uani 1 1 d . . .
H10A H 0.1154 0.3442 0.3150 0.122 Uiso 1 1 calc R . .
H10B H 0.1424 0.4341 0.3197 0.122 Uiso 1 1 calc R . .
H10C H 0.2782 0.3770 0.3174 0.122 Uiso 1 1 calc R . .


#####################################################################
# MOLECULAR GEOMETRY #
#####################################################################
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 N1A 2.000(4) . ?
Cu1 N1B 2.011(4) . ?
Cu1 N4 2.206(5) . ?
Cu1 Br1 2.4152(9) . ?
Cu1 Br2 2.4689(10) . ?
O1A N3A 1.379(6) . ?
O1A C7A 1.449(7) . ?
N1A N2A 1.322(6) . ?
N1A C6A 1.391(7) . ?
N2A N3A 1.339(6) . ?
N3A C1A 1.359(8) . ?
C1A C2A 1.386(8) . ?
C1A C6A 1.391(8) . ?
C2A C3A 1.349(9) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.424(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.376(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.380(8) . ?
C5A H5A 0.9300 . ?
C7A C8A 1.503(7) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C7A 1.503(7) 2 ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
O1B N3B 1.369(6) . ?
O1B C7B 1.450(7) . ?
N1B N2B 1.306(6) . ?
N1B C6B 1.374(7) . ?
N2B N3B 1.343(6) . ?
N3B C1B 1.361(7) . ?
C1B C6B 1.388(7) . ?
C1B C2B 1.402(8) . ?
C2B C3B 1.364(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.403(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.375(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.398(8) . ?
C5B H5B 0.9300 . ?
C7B C8B 1.500(7) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C7B 1.500(7) 2 ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
N4 C9 1.116(7) . ?
C9 C10 1.445(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
N1A Cu1 N1B 175.77(19) . . ?
N1A Cu1 N4 89.21(18) . . ?
N1B Cu1 N4 87.86(18) . . ?
N1A Cu1 Br1 89.86(13) . . ?
N1B Cu1 Br1 89.14(13) . . ?
N4 Cu1 Br1 122.30(15) . . ?
N1A Cu1 Br2 90.20(14) . . ?
N1B Cu1 Br2 93.30(13) . . ?
N4 Cu1 Br2 99.79(15) . . ?
Br1 Cu1 Br2 137.91(4) . . ?
N3A O1A C7A 111.9(4) . . ?
N2A N1A C6A 110.0(4) . . ?
N2A N1A Cu1 121.3(3) . . ?
C6A N1A Cu1 128.7(4) . . ?
N1A N2A N3A 105.2(4) . . ?
N2A N3A C1A 114.3(4) . . ?
N2A N3A O1A 116.8(5) . . ?
C1A N3A O1A 127.9(4) . . ?
N3A C1A C2A 134.4(6) . . ?
N3A C1A C6A 102.8(5) . . ?
C2A C1A C6A 122.7(6) . . ?
C3A C2A C1A 115.6(6) . . ?
C3A C2A H2A 122.2 . . ?
C1A C2A H2A 122.2 . . ?
C2A C3A C4A 123.0(6) . . ?
C2A C3A H3A 118.5 . . ?
C4A C3A H3A 118.5 . . ?
C5A C4A C3A 120.4(6) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 116.9(6) . . ?
C4A C5A H5A 121.5 . . ?
C6A C5A H5A 121.5 . . ?
C5A C6A C1A 121.2(5) . . ?
C5A C6A N1A 131.1(5) . . ?
C1A C6A N1A 107.7(5) . . ?
O1A C7A C8A 105.8(4) . . ?
O1A C7A H7A1 110.6 . . ?
C8A C7A H7A1 110.6 . . ?
O1A C7A H7A2 110.6 . . ?
C8A C7A H7A2 110.6 . . ?
H7A1 C7A H7A2 108.7 . . ?
C7A C8A C7A 116.0(7) . 2 ?
C7A C8A H8A1 108.3 . . ?
C7A C8A H8A1 108.3 2 . ?
C7A C8A H8A2 108.3 . . ?
C7A C8A H8A2 108.3 2 . ?
H8A1 C8A H8A2 107.4 . . ?
N3B O1B C7B 111.1(4) . . ?
N2B N1B C6B 109.7(4) . . ?
N2B N1B Cu1 119.9(3) . . ?
C6B N1B Cu1 130.1(4) . . ?
N1B N2B N3B 106.3(4) . . ?
N2B N3B C1B 113.0(4) . . ?
N2B N3B O1B 118.8(4) . . ?
C1B N3B O1B 128.1(4) . . ?
N3B C1B C6B 102.6(4) . . ?
N3B C1B C2B 133.5(5) . . ?
C6B C1B C2B 124.0(6) . . ?
C3B C2B C1B 114.8(6) . . ?
C3B C2B H2B 122.6 . . ?
C1B C2B H2B 122.6 . . ?
C2B C3B C4B 122.3(6) . . ?
C2B C3B H3B 118.9 . . ?
C4B C3B H3B 118.9 . . ?
C5B C4B C3B 122.5(6) . . ?
C5B C4B H4B 118.7 . . ?
C3B C4B H4B 118.7 . . ?
C4B C5B C6B 116.3(6) . . ?
C4B C5B H5B 121.8 . . ?
C6B C5B H5B 121.8 . . ?
N1B C6B C1B 108.5(5) . . ?
N1B C6B C5B 131.5(5) . . ?
C1B C6B C5B 120.0(5) . . ?
O1B C7B C8B 106.4(4) . . ?
O1B C7B H7B1 110.5 . . ?
C8B C7B H7B1 110.5 . . ?
O1B C7B H7B2 110.5 . . ?
C8B C7B H7B2 110.5 . . ?
H7B1 C7B H7B2 108.6 . . ?
C7B C8B C7B 113.7(6) . 2 ?
C7B C8B H8B1 108.8 . . ?
C7B C8B H8B1 108.8 2 . ?
C7B C8B H8B2 108.8 . . ?
C7B C8B H8B2 108.8 2 . ?
H8B1 C8B H8B2 107.7 . . ?
C9 N4 Cu1 174.0(5) . . ?
N4 C9 C10 179.3(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?


_database_code_depnum_ccdc_archive 'CCDC 831721'
