# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9341
_database_code_depnum_ccdc_archive 'CCDC 1024054'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 Br Cl2 Cu N6'
_chemical_formula_sum            'C30 H32 Br Cl2 Cu N6'
_chemical_formula_weight         690.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   13.3142(3)
_cell_length_b                   15.6092(3)
_cell_length_c                   14.3394(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7790(10)
_cell_angle_gamma                90.00
_cell_volume                     2945.16(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    21791
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.028

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_T_max  0.6318
_exptl_absorpt_process_details   
;
 'SADABS'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19154
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5197
_reflns_number_gt                4024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0949P)²+7.8503P] 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         5197
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.8505(5) 0.1070(5) 0.4278(4) 0.0449(16) Uani 1 1 d . . .
H1A H 0.9045 0.1128 0.4821 0.067 Uiso 1 1 calc R . .
H1B H 0.8240 0.0484 0.4251 0.067 Uiso 1 1 calc R . .
H1C H 0.7956 0.1473 0.4342 0.067 Uiso 1 1 calc R . .
C2 C 0.8923(4) 0.1260(3) 0.3399(4) 0.0291(12) Uani 1 1 d . . .
C3 C 0.8442(4) 0.1260(4) 0.2471(4) 0.0334(13) Uani 1 1 d . . .
H3 H 0.7750 0.1123 0.2255 0.040 Uiso 1 1 calc R . .
C4 C 0.9154(4) 0.1497(4) 0.1925(4) 0.0305(13) Uani 1 1 d . . .
C5 C 0.9039(5) 0.1606(5) 0.0878(5) 0.0513(19) Uani 1 1 d . . .
H5A H 0.9692 0.1776 0.0700 0.077 Uiso 1 1 calc R . .
H5B H 0.8531 0.2051 0.0679 0.077 Uiso 1 1 calc R . .
H5C H 0.8818 0.1064 0.0569 0.077 Uiso 1 1 calc R . .
C6 C 1.1038(4) 0.1869(4) 0.2313(4) 0.0267(12) Uani 1 1 d . . .
H6A H 1.1022 0.1879 0.1621 0.032 Uiso 1 1 calc R . .
H6B H 1.1209 0.2453 0.2556 0.032 Uiso 1 1 calc R . .
C7 C 1.1784(4) 0.0414(4) 0.2511(4) 0.0264(12) Uani 1 1 d . . .
C8 C 1.1170(4) 0.0067(4) 0.1734(4) 0.0327(13) Uani 1 1 d . . .
H8 H 1.0747 0.0429 0.1309 0.039 Uiso 1 1 calc R . .
C9 C 1.1173(5) -0.0814(4) 0.1576(4) 0.0379(15) Uani 1 1 d . . .
H9 H 1.0742 -0.1046 0.1047 0.045 Uiso 1 1 calc R . .
C10 C 1.1783(5) -0.1351(4) 0.2167(4) 0.0345(14) Uani 1 1 d . . .
H10 H 1.1780 -0.1947 0.2034 0.041 Uiso 1 1 calc R . .
C11 C 1.2416(4) -0.1035(4) 0.2970(4) 0.0301(13) Uani 1 1 d . . .
C12 C 1.2415(4) -0.0134(3) 0.3146(4) 0.0241(11) Uani 1 1 d . . .
C13 C 1.3003(4) 0.0190(3) 0.4004(4) 0.0257(12) Uani 1 1 d . . .
C14 C 1.3555(4) -0.0352(4) 0.4624(4) 0.0295(12) Uani 1 1 d . . .
H14 H 1.3940 -0.0135 0.5187 0.035 Uiso 1 1 calc R . .
C15 C 1.3555(4) -0.1240(4) 0.4430(4) 0.0355(14) Uani 1 1 d . . .
H15 H 1.3940 -0.1616 0.4867 0.043 Uiso 1 1 calc R . .
C16 C 1.3012(5) -0.1565(4) 0.3625(5) 0.0366(14) Uani 1 1 d . . .
H16 H 1.3037 -0.2163 0.3505 0.044 Uiso 1 1 calc R . .
C17 C 1.2733(4) 0.1596(3) 0.3294(4) 0.0228(11) Uani 1 1 d . . .
H17 H 1.2621 0.2201 0.3482 0.027 Uiso 1 1 calc R . .
C18 C 1.3336(4) 0.1463(4) 0.5033(4) 0.0279(12) Uani 1 1 d . . .
H18A H 1.3302 0.2094 0.4963 0.033 Uiso 1 1 calc R . .
H18B H 1.4060 0.1300 0.5201 0.033 Uiso 1 1 calc R . .
C19 C 1.4272(5) 0.0974(5) 0.7064(4) 0.0466(17) Uani 1 1 d . . .
H19A H 1.4657 0.1085 0.6546 0.070 Uiso 1 1 calc R . .
H19B H 1.4439 0.0401 0.7322 0.070 Uiso 1 1 calc R . .
H19C H 1.4450 0.1403 0.7560 0.070 Uiso 1 1 calc R . .
C20 C 1.3165(4) 0.1022(4) 0.6705(4) 0.0298(13) Uani 1 1 d . . .
C21 C 1.2351(5) 0.0917(4) 0.7169(4) 0.0345(14) Uani 1 1 d . . .
H21 H 1.2374 0.0780 0.7818 0.041 Uiso 1 1 calc R . .
C22 C 1.1477(4) 0.1049(3) 0.6508(4) 0.0313(13) Uani 1 1 d . . .
C23 C 1.0398(5) 0.0980(4) 0.6630(5) 0.0421(15) Uani 1 1 d . . .
H23A H 0.9965 0.1111 0.6031 0.063 Uiso 1 1 calc R . .
H23B H 1.0256 0.1388 0.7113 0.063 Uiso 1 1 calc R . .
H23C H 1.0257 0.0397 0.6827 0.063 Uiso 1 1 calc R . .
C24 C 1.3640(4) 0.1579(3) 0.2745(4) 0.0210(11) Uani 1 1 d . . .
C25 C 1.3494(4) 0.1631(4) 0.1769(4) 0.0305(13) Uani 1 1 d . . .
H25 H 1.2827 0.1669 0.1427 0.037 Uiso 1 1 calc R . .
C26 C 1.4327(5) 0.1629(4) 0.1295(4) 0.0348(14) Uani 1 1 d . . .
H26 H 1.4224 0.1661 0.0626 0.042 Uiso 1 1 calc R . .
C27 C 1.5304(5) 0.1580(4) 0.1781(4) 0.0362(14) Uani 1 1 d . . .
H27 H 1.5870 0.1576 0.1451 0.043 Uiso 1 1 calc R . .
C28 C 1.5444(5) 0.1539(5) 0.2743(5) 0.0508(18) Uani 1 1 d . . .
H28 H 1.6112 0.1507 0.3086 0.061 Uiso 1 1 calc R . .
C29 C 1.4616(5) 0.1542(5) 0.3220(4) 0.0418(16) Uani 1 1 d . . .
H29 H 1.4725 0.1519 0.3890 0.050 Uiso 1 1 calc R . .
C30 C 1.3613(6) -0.0493(5) 0.0718(5) 0.058(2) Uani 1 1 d . . .
H30A H 1.4176 -0.0192 0.1118 0.069 Uiso 1 1 calc R . .
H30B H 1.2986 -0.0400 0.0997 0.069 Uiso 1 1 calc R . .
N1 N 0.9898(3) 0.1489(3) 0.3438(3) 0.0258(10) Uani 1 1 d . . .
N2 N 1.0030(3) 0.1629(3) 0.2525(3) 0.0270(10) Uani 1 1 d . . .
N3 N 1.1806(3) 0.1287(3) 0.2725(3) 0.0241(10) Uani 1 1 d . . .
N4 N 1.2925(3) 0.1071(3) 0.4151(3) 0.0225(9) Uani 1 1 d . . .
N5 N 1.2778(3) 0.1203(3) 0.5800(3) 0.0248(10) Uani 1 1 d . . .
N6 N 1.1741(3) 0.1230(3) 0.5668(3) 0.0258(10) Uani 1 1 d . . .
Cu1 Cu 1.09430(5) 0.16698(5) 0.45185(5) 0.0330(2) Uani 1 1 d . . .
Cl1 Cl 1.38791(19) -0.15831(13) 0.07179(16) 0.0704(6) Uani 1 1 d . . .
Cl2 Cl 1.3451(2) -0.00526(15) -0.04165(17) 0.0949(9) Uani 1 1 d . . .
Br1 Br 1.14316(5) 0.32460(4) 0.45523(4) 0.0351(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.482(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.340(7) . ?
C2 C3 1.387(8) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
C4 N2 1.355(7) . ?
C4 C5 1.495(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.426(7) . ?
C6 N2 1.470(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.388(8) . ?
C7 N3 1.396(7) . ?
C7 C12 1.426(8) . ?
C8 C9 1.393(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.403(8) . ?
C11 C12 1.429(8) . ?
C12 C13 1.445(8) . ?
C13 C14 1.358(8) . ?
C13 N4 1.397(7) . ?
C14 C15 1.414(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N3 1.455(7) . ?
C17 N4 1.467(6) . ?
C17 C24 1.538(7) . ?
C17 H17 1.0000 . ?
C18 N4 1.436(7) . ?
C18 N5 1.475(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.487(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.351(7) . ?
C20 C21 1.366(8) . ?
C21 C22 1.401(8) . ?
C21 H21 0.9500 . ?
C22 N6 1.336(7) . ?
C22 C23 1.477(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.373(8) . ?
C24 C25 1.386(8) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 Cl1 1.739(8) . ?
C30 Cl2 1.748(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N1 N2 1.365(6) . ?
N1 Cu1 1.939(4) . ?
N5 N6 1.365(6) . ?
N6 Cu1 1.944(4) . ?
Cu1 Br1 2.5435(10) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.0(5) . . ?
N1 C2 C1 120.3(5) . . ?
C3 C2 C1 129.7(5) . . ?
C4 C3 C2 106.9(5) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N2 C4 C3 106.4(5) . . ?
N2 C4 C5 124.5(5) . . ?
C3 C4 C5 129.1(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N2 111.8(4) . . ?
N3 C6 H6A 109.2 . . ?
N2 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 N3 123.2(5) . . ?
C8 C7 C12 119.7(5) . . ?
N3 C7 C12 117.0(5) . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C16 C11 C10 123.2(5) . . ?
C16 C11 C12 118.6(5) . . ?
C10 C11 C12 118.2(5) . . ?
C7 C12 C11 119.6(5) . . ?
C7 C12 C13 121.6(5) . . ?
C11 C12 C13 118.6(5) . . ?
C14 C13 N4 124.0(5) . . ?
C14 C13 C12 120.5(5) . . ?
N4 C13 C12 115.4(5) . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.3(5) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N3 C17 N4 108.0(4) . . ?
N3 C17 C24 111.9(4) . . ?
N4 C17 C24 111.6(4) . . ?
N3 C17 H17 108.4 . . ?
N4 C17 H17 108.4 . . ?
C24 C17 H17 108.4 . . ?
N4 C18 N5 111.8(4) . . ?
N4 C18 H18A 109.3 . . ?
N5 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
N5 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 106.2(5) . . ?
N5 C20 C19 123.8(5) . . ?
C21 C20 C19 130.0(5) . . ?
C20 C21 C22 107.0(5) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
N6 C22 C21 109.6(5) . . ?
N6 C22 C23 121.1(5) . . ?
C21 C22 C23 129.2(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.6(5) . . ?
C29 C24 C17 120.3(5) . . ?
C25 C24 C17 121.1(5) . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 119.0(6) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 121.4(6) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
Cl1 C30 Cl2 112.4(4) . . ?
Cl1 C30 H30A 109.1 . . ?
Cl2 C30 H30A 109.1 . . ?
Cl1 C30 H30B 109.1 . . ?
Cl2 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C2 N1 N2 105.6(4) . . ?
C2 N1 Cu1 130.1(4) . . ?
N2 N1 Cu1 124.2(3) . . ?
C4 N2 N1 111.1(4) . . ?
C4 N2 C6 129.2(5) . . ?
N1 N2 C6 119.6(4) . . ?
C7 N3 C6 122.8(4) . . ?
C7 N3 C17 115.7(4) . . ?
C6 N3 C17 121.0(4) . . ?
C13 N4 C18 121.7(4) . . ?
C13 N4 C17 115.6(4) . . ?
C18 N4 C17 119.5(4) . . ?
C20 N5 N6 111.7(4) . . ?
C20 N5 C18 127.7(5) . . ?
N6 N5 C18 120.1(4) . . ?
C22 N6 N5 105.6(4) . . ?
C22 N6 Cu1 130.9(4) . . ?
N5 N6 Cu1 122.6(3) . . ?
N1 Cu1 N6 149.17(18) . . ?
N1 Cu1 Br1 107.83(13) . . ?
N6 Cu1 Br1 102.72(13) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.184
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a9943
_database_code_depnum_ccdc_archive 'CCDC 1024055'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 Cl4 Cu2 N6'
_chemical_formula_sum            'C30 H32 Cl4 Cu2 N6'
_chemical_formula_weight         745.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   25.9994(17)
_cell_length_b                   15.1102(10)
_cell_length_c                   17.1561(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.436(3)
_cell_angle_gamma                90.00
_cell_volume                     6430.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5109
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44655
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11340
_reflns_number_gt                6116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.1537P)²+15.7176P] 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         11340
_refine_ls_number_parameters     756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2887
_refine_ls_wR_factor_gt          0.2418
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.2790(4) 0.6307(7) 0.9118(5) 0.063(3) Uani 1 1 d . . .
H1A H 0.3156 0.6113 0.9411 0.094 Uiso 1 1 calc R . .
H1B H 0.2803 0.6894 0.8883 0.094 Uiso 1 1 calc R . .
H1C H 0.2625 0.5886 0.8680 0.094 Uiso 1 1 calc R . .
C2 C 0.2464(3) 0.6349(5) 0.9693(5) 0.044(2) Uani 1 1 d . . .
C3 C 0.1926(3) 0.6590(6) 0.9539(5) 0.050(2) Uani 1 1 d . . .
H3 H 0.1684 0.6763 0.9028 0.061 Uiso 1 1 calc R . .
C4 C 0.1813(3) 0.6530(5) 1.0271(5) 0.041(2) Uani 1 1 d . . .
C5 C 0.1290(3) 0.6683(6) 1.0455(5) 0.052(2) Uani 1 1 d . . .
H5A H 0.1343 0.6590 1.1040 0.078 Uiso 1 1 calc R . .
H5B H 0.1017 0.6268 1.0138 0.078 Uiso 1 1 calc R . .
H5C H 0.1168 0.7291 1.0309 0.078 Uiso 1 1 calc R . .
C6 C 0.2386(3) 0.6142(5) 1.1724(5) 0.0368(18) Uani 1 1 d . . .
H6A H 0.2061 0.6288 1.1886 0.044 Uiso 1 1 calc R . .
H6B H 0.2468 0.5507 1.1843 0.044 Uiso 1 1 calc R . .
C7 C 0.2815(3) 0.7590(5) 1.2173(4) 0.0288(16) Uani 1 1 d . . .
C8 C 0.2346(3) 0.8068(5) 1.1855(5) 0.0401(19) Uani 1 1 d . . .
H8 H 0.2012 0.7769 1.1639 0.048 Uiso 1 1 calc R . .
C9 C 0.2364(3) 0.9014(5) 1.1850(5) 0.043(2) Uani 1 1 d . . .
H9 H 0.2041 0.9344 1.1642 0.051 Uiso 1 1 calc R . .
C10 C 0.2844(3) 0.9444(5) 1.2144(5) 0.043(2) Uani 1 1 d . . .
H10 H 0.2853 1.0073 1.2137 0.051 Uiso 1 1 calc R . .
C11 C 0.3330(3) 0.8966(5) 1.2458(5) 0.0372(18) Uani 1 1 d . . .
C12 C 0.3318(3) 0.8034(5) 1.2475(4) 0.0309(17) Uani 1 1 d . . .
C13 C 0.3811(3) 0.7560(5) 1.2743(5) 0.0363(18) Uani 1 1 d . . .
C14 C 0.4291(3) 0.8000(6) 1.2970(5) 0.049(2) Uani 1 1 d . . .
H14 H 0.4620 0.7678 1.3136 0.058 Uiso 1 1 calc R . .
C15 C 0.4298(4) 0.8926(6) 1.2958(6) 0.055(2) Uani 1 1 d . . .
H15 H 0.4634 0.9228 1.3124 0.066 Uiso 1 1 calc R . .
C16 C 0.3833(4) 0.9401(6) 1.2713(5) 0.049(2) Uani 1 1 d . . .
H16 H 0.3847 1.0029 1.2713 0.059 Uiso 1 1 calc R . .
C17 C 0.3274(3) 0.6259(5) 1.2808(5) 0.0340(18) Uani 1 1 d . . .
H17 H 0.3271 0.5611 1.2689 0.041 Uiso 1 1 calc R . .
C18 C 0.4239(3) 0.6071(6) 1.2863(5) 0.044(2) Uani 1 1 d . . .
H18A H 0.4504 0.6244 1.3387 0.053 Uiso 1 1 calc R . .
H18B H 0.4133 0.5448 1.2912 0.053 Uiso 1 1 calc R . .
C19 C 0.5450(4) 0.6264(8) 1.3060(7) 0.080(3) Uani 1 1 d . . .
H19A H 0.5291 0.6291 1.3510 0.119 Uiso 1 1 calc R . .
H19B H 0.5653 0.6808 1.3052 0.119 Uiso 1 1 calc R . .
H19C H 0.5693 0.5754 1.3138 0.119 Uiso 1 1 calc R . .
C20 C 0.5011(3) 0.6170(6) 1.2268(6) 0.052(2) Uani 1 1 d . . .
C21 C 0.5044(4) 0.6115(6) 1.1496(6) 0.054(2) Uani 1 1 d . . .
H21 H 0.5365 0.6125 1.1338 0.065 Uiso 1 1 calc R . .
C22 C 0.4522(4) 0.6040(6) 1.0981(5) 0.048(2) Uani 1 1 d . . .
C23 C 0.4333(4) 0.5940(8) 1.0059(6) 0.080(4) Uani 1 1 d . . .
H23A H 0.3938 0.5907 0.9869 0.119 Uiso 1 1 calc R . .
H23B H 0.4484 0.5398 0.9905 0.119 Uiso 1 1 calc R . .
H23C H 0.4453 0.6452 0.9808 0.119 Uiso 1 1 calc R . .
C24 C 0.3220(3) 0.6375(5) 1.3664(5) 0.0383(19) Uani 1 1 d . . .
C25 C 0.3671(4) 0.6535(7) 1.4338(5) 0.060(3) Uani 1 1 d . . .
H25 H 0.4017 0.6608 1.4264 0.072 Uiso 1 1 calc R . .
C26 C 0.3612(5) 0.6585(7) 1.5107(6) 0.072(3) Uani 1 1 d . . .
H26 H 0.3919 0.6690 1.5564 0.086 Uiso 1 1 calc R . .
C27 C 0.3103(5) 0.6483(7) 1.5228(6) 0.070(3) Uani 1 1 d . . .
H27 H 0.3064 0.6531 1.5760 0.083 Uiso 1 1 calc R . .
C28 C 0.2669(5) 0.6316(7) 1.4574(6) 0.067(3) Uani 1 1 d . . .
H28 H 0.2325 0.6229 1.4648 0.081 Uiso 1 1 calc R . .
C29 C 0.2727(4) 0.6269(6) 1.3785(5) 0.049(2) Uani 1 1 d . . .
H29 H 0.2419 0.6162 1.3329 0.058 Uiso 1 1 calc R . .
C30 C 0.2051(4) 0.3900(8) 0.2540(6) 0.069(3) Uani 1 1 d . . .
H30A H 0.1659 0.3979 0.2364 0.103 Uiso 1 1 calc R . .
H30B H 0.2140 0.3327 0.2344 0.103 Uiso 1 1 calc R . .
H30C H 0.2219 0.4376 0.2314 0.103 Uiso 1 1 calc R . .
C31 C 0.2257(3) 0.3924(5) 0.3451(5) 0.043(2) Uani 1 1 d . C .
C32 C 0.2780(4) 0.3859(6) 0.3970(6) 0.057(3) Uani 1 1 d . . .
H32 H 0.3097 0.3821 0.3807 0.069 Uiso 1 1 calc R . .
C33 C 0.2757(3) 0.3861(6) 0.4760(6) 0.048(2) Uani 1 1 d . . .
C34 C 0.3194(4) 0.3799(8) 0.5542(7) 0.084(4) Uani 1 1 d . . .
H34A H 0.3039 0.3834 0.5997 0.127 Uiso 1 1 calc R . .
H34B H 0.3448 0.4288 0.5582 0.127 Uiso 1 1 calc R . .
H34C H 0.3383 0.3234 0.5567 0.127 Uiso 1 1 calc R . .
C35 C 0.1983(3) 0.3993(6) 0.5357(5) 0.045(2) Uani 1 1 d . . .
H35A H 0.2248 0.3799 0.5873 0.053 Uiso 1 1 calc R A 2
H35B H 0.1891 0.4619 0.5422 0.053 Uiso 1 1 calc R A 2
C36 C 0.1535(3) 0.2541(5) 0.5210(4) 0.0372(18) Uani 1 1 d . . .
C37 C 0.2005(4) 0.2063(6) 0.5435(5) 0.052(2) Uani 1 1 d . . .
H37 H 0.2341 0.2361 0.5623 0.063 Uiso 1 1 calc R . .
C38 C 0.1992(4) 0.1146(7) 0.5390(7) 0.063(3) Uani 1 1 d . . .
H38 H 0.2321 0.0825 0.5554 0.076 Uiso 1 1 calc R C .
C39 C 0.1525(4) 0.0704(7) 0.5120(6) 0.058(3) Uani 1 1 d . . .
H39 H 0.1530 0.0076 0.5093 0.070 Uiso 1 1 calc R . .
C40 C 0.1024(3) 0.1157(5) 0.4875(5) 0.042(2) Uani 1 1 d . . .
C41 C 0.1029(3) 0.2084(5) 0.4915(4) 0.0334(17) Uani 1 1 d . . .
C42 C 0.0533(3) 0.2548(5) 0.4610(4) 0.0342(18) Uani 1 1 d . . .
C43 C 0.0060(3) 0.2103(5) 0.4260(5) 0.0416(19) Uani 1 1 d . . .
H43 H -0.0267 0.2421 0.4037 0.050 Uiso 1 1 calc R . .
C44 C 0.0063(4) 0.1191(6) 0.4233(5) 0.052(2) Uani 1 1 d . . .
H44 H -0.0266 0.0888 0.3991 0.063 Uiso 1 1 calc R C .
C45 C 0.0530(4) 0.0702(6) 0.4549(5) 0.054(2) Uani 1 1 d . . .
H45 H 0.0519 0.0074 0.4547 0.065 Uiso 1 1 calc R . .
C46 C 0.0131(3) 0.4020(5) 0.4205(4) 0.0369(18) Uani 1 1 d . . .
H46A H 0.0214 0.4647 0.4361 0.044 Uiso 1 1 calc R C .
H46B H -0.0194 0.3854 0.4359 0.044 Uiso 1 1 calc R . .
C47 C -0.0994(4) 0.3842(9) 0.2940(7) 0.083(4) Uani 1 1 d . . .
H47A H -0.0936 0.3888 0.3530 0.125 Uiso 1 1 calc R . .
H47B H -0.1182 0.3288 0.2737 0.125 Uiso 1 1 calc R . .
H47C H -0.1211 0.4344 0.2663 0.125 Uiso 1 1 calc R . .
C48 C -0.0469(3) 0.3851(6) 0.2776(5) 0.047(2) Uani 1 1 d . . .
C49 C -0.0370(4) 0.3792(7) 0.2019(6) 0.059(3) Uani 1 1 d . . .
H49 H -0.0629 0.3711 0.1500 0.071 Uiso 1 1 calc R . .
C50 C 0.0184(3) 0.3875(6) 0.2181(5) 0.048(2) Uani 1 1 d . . .
C51 C 0.0506(4) 0.3811(7) 0.1593(6) 0.067(3) Uani 1 1 d . . .
H51A H 0.0889 0.3896 0.1886 0.100 Uiso 1 1 calc R . .
H51B H 0.0387 0.4269 0.1173 0.100 Uiso 1 1 calc R . .
H51C H 0.0454 0.3226 0.1334 0.100 Uiso 1 1 calc R . .
C52 C 0.1014(3) 0.3833(5) 0.5301(5) 0.0366(18) Uani 1 1 d . . .
H52 H 0.1026 0.4488 0.5224 0.044 Uiso 1 1 calc R B 2
C53 C 0.0943(3) 0.3669(5) 0.6135(5) 0.043(2) Uani 1 1 d . . .
C54 C 0.1386(4) 0.3549(7) 0.6833(5) 0.062(3) Uani 1 1 d . . .
H54 H 0.1738 0.3519 0.6776 0.074 Uiso 1 1 calc R C .
C55 C 0.1320(5) 0.3472(9) 0.7602(6) 0.089(4) Uani 1 1 d . . .
H55 H 0.1625 0.3423 0.8073 0.107 Uiso 1 1 calc R . .
C56 C 0.0801(5) 0.3467(8) 0.7673(6) 0.081(4) Uani 1 1 d . . .
H56 H 0.0753 0.3379 0.8195 0.097 Uiso 1 1 calc R C .
C57 C 0.0373(5) 0.3583(7) 0.7036(7) 0.068(3) Uani 1 1 d . . .
H57 H 0.0024 0.3607 0.7103 0.082 Uiso 1 1 calc R . .
C58 C 0.0439(4) 0.3671(6) 0.6244(5) 0.052(2) Uani 1 1 d . . .
H58 H 0.0129 0.3732 0.5782 0.062 Uiso 1 1 calc R C .
C59 C 0.5536(7) 0.8417(11) 0.1142(11) 0.131(5) Uiso 1 1 d . . .
H59A H 0.5404 0.7882 0.0808 0.157 Uiso 1 1 calc R . .
H59B H 0.5887 0.8270 0.1544 0.157 Uiso 1 1 calc R . .
C60 C 0.3261(7) 0.1383(13) 0.3729(10) 0.144(6) Uani 1 1 d . . .
H60A H 0.3408 0.0787 0.3683 0.173 Uiso 1 1 calc R . .
H60B H 0.3537 0.1700 0.4164 0.173 Uiso 1 1 calc R . .
N1 N 0.2689(3) 0.6194(4) 1.0493(4) 0.0381(16) Uani 1 1 d . . .
N2 N 0.2276(2) 0.6304(4) 1.0833(4) 0.0334(15) Uani 1 1 d . . .
N3 N 0.2829(2) 0.6665(4) 1.2190(4) 0.0328(14) Uani 1 1 d . . .
N4 N 0.3767(2) 0.6633(4) 1.2708(4) 0.0364(15) Uani 1 1 d . . .
N5 N 0.4487(2) 0.6140(5) 1.2213(4) 0.0416(17) Uani 1 1 d . . .
N6 N 0.4194(2) 0.6049(4) 1.1393(4) 0.0348(15) Uani 1 1 d . . .
N7 N 0.1914(3) 0.3942(4) 0.3908(4) 0.0423(16) Uani 1 1 d . . .
N8 N 0.2227(3) 0.3925(4) 0.4686(4) 0.0425(16) Uani 1 1 d . C .
N9 N 0.1506(2) 0.3463(4) 0.5205(4) 0.0388(16) Uani 1 1 d . C .
N10 N 0.0567(2) 0.3485(4) 0.4640(4) 0.0351(15) Uani 1 1 d . C .
N11 N 0.0015(2) 0.3930(4) 0.3315(4) 0.0347(15) Uani 1 1 d . C .
N12 N 0.0419(3) 0.3956(4) 0.2975(4) 0.0369(15) Uani 1 1 d . C .
Cl1 Cl 0.33704(12) 0.4158(2) 1.1849(2) 0.0926(10) Uani 1 1 d . . .
Cl2 Cl 0.43568(14) 0.3297(3) 1.0469(2) 0.1121(12) Uani 1 1 d . . .
Cl3 Cl 0.10811(12) 0.60660(18) 0.48610(18) 0.0752(8) Uani 1 1 d . . .
Cl4 Cl 0.12180(13) 0.6169(3) 0.2508(2) 0.1093(13) Uani 1 1 d . . .
Cl5 Cl 0.5627(3) 0.9273(4) 0.0506(4) 0.193(3) Uani 1 1 d . . .
Cl6 Cl 0.5085(2) 0.8702(3) 0.1652(4) 0.1520(19) Uani 1 1 d . . .
Cl7 Cl 0.3204(2) 0.1923(3) 0.2833(3) 0.1457(17) Uani 1 1 d . . .
Cl8 Cl 0.2745(2) 0.1252(4) 0.4045(4) 0.187(3) Uani 1 1 d . . .
Cu1 Cu 0.34193(4) 0.60349(8) 1.10596(6) 0.0469(3) Uani 1 1 d . . .
Cu2 Cu 0.11580(4) 0.39966(7) 0.35320(6) 0.0378(3) Uani 0.93 1 d P C 1
Cu2' Cu 0.1174(5) 0.4013(8) 0.4199(8) 0.029(3) Uiso 0.07 1 d P C 2
Cu3 Cu 0.38686(5) 0.37527(10) 1.11455(9) 0.0770(5) Uani 1 1 d . . .
Cu4 Cu 0.11493(5) 0.60652(9) 0.36823(8) 0.0675(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.483(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.341(10) . ?
C2 C3 1.391(12) . ?
C3 C4 1.375(11) . ?
C3 H3 0.9500 . ?
C4 N2 1.342(10) . ?
C4 C5 1.504(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.428(9) . ?
C6 N2 1.490(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.380(10) . ?
C7 N3 1.397(9) . ?
C7 C12 1.423(10) . ?
C8 C9 1.431(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(11) . ?
C10 H10 0.9500 . ?
C11 C16 1.410(11) . ?
C11 C12 1.410(10) . ?
C12 C13 1.419(10) . ?
C13 C14 1.363(11) . ?
C13 N4 1.405(10) . ?
C14 C15 1.400(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N3 1.450(9) . ?
C17 N4 1.457(9) . ?
C17 C24 1.527(10) . ?
C17 H17 1.0000 . ?
C18 N5 1.450(10) . ?
C18 N4 1.451(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.496(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.340(10) . ?
C20 C21 1.355(13) . ?
C21 C22 1.384(12) . ?
C21 H21 0.9500 . ?
C22 N6 1.261(10) . ?
C22 C23 1.517(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.367(11) . ?
C24 C25 1.399(12) . ?
C25 C26 1.377(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.356(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.493(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N7 1.352(10) . ?
C31 C32 1.387(12) . ?
C32 C33 1.373(12) . ?
C32 H32 0.9500 . ?
C33 N8 1.349(10) . ?
C33 C34 1.478(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N9 1.434(10) . ?
C35 N8 1.475(10) . ?
C35 Cu2' 2.422(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.372(11) . ?
C36 N9 1.395(10) . ?
C36 C41 1.437(10) . ?
C37 C38 1.387(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.341(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.420(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(11) . ?
C40 C45 1.415(12) . ?
C41 C42 1.423(10) . ?
C42 C43 1.371(10) . ?
C42 N10 1.419(9) . ?
C43 C44 1.379(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(13) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 N10 1.412(9) . ?
C46 N11 1.471(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.474(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N11 1.325(10) . ?
C48 C49 1.400(12) . ?
C49 C50 1.388(12) . ?
C49 H49 0.9500 . ?
C50 N12 1.320(10) . ?
C50 C51 1.497(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N9 1.448(9) . ?
C52 N10 1.457(10) . ?
C52 C53 1.518(10) . ?
C52 Cu2' 2.072(15) . ?
C52 H52 1.0000 . ?
C53 C58 1.377(11) . ?
C53 C54 1.403(12) . ?
C54 C55 1.386(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.316(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.426(12) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 Cl6 1.714(16) . ?
C59 Cl5 1.754(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 Cl8 1.603(16) . ?
C60 Cl7 1.705(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N1 N2 1.377(8) . ?
N1 Cu1 1.871(7) . ?
N5 N6 1.391(9) . ?
N6 Cu1 1.922(6) . ?
N7 N8 1.339(9) . ?
N7 Cu2 1.879(7) . ?
N7 Cu2' 2.131(14) . ?
N9 Cu2' 1.877(14) . ?
N10 Cu2' 2.100(14) . ?
N11 N12 1.347(8) . ?
N12 Cu2 1.872(6) . ?
N12 Cu2' 2.408(14) . ?
Cl1 Cu3 2.109(3) . ?
Cl2 Cu3 2.077(4) . ?
Cl3 Cu4 2.082(3) . ?
Cl4 Cu4 2.081(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.3(7) . . ?
N1 C2 C1 120.8(8) . . ?
C3 C2 C1 128.8(8) . . ?
C4 C3 C2 106.7(8) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N2 C4 C3 106.3(7) . . ?
N2 C4 C5 124.1(7) . . ?
C3 C4 C5 129.5(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N2 111.0(6) . . ?
N3 C6 H6A 109.4 . . ?
N2 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
N2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 N3 123.1(7) . . ?
C8 C7 C12 120.2(7) . . ?
N3 C7 C12 116.6(6) . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C16 C11 C12 118.9(8) . . ?
C16 C11 C10 121.3(7) . . ?
C12 C11 C10 119.7(7) . . ?
C11 C12 C13 119.1(7) . . ?
C11 C12 C7 119.2(7) . . ?
C13 C12 C7 121.5(7) . . ?
C14 C13 N4 123.7(7) . . ?
C14 C13 C12 120.5(8) . . ?
N4 C13 C12 115.7(6) . . ?
C13 C14 C15 119.9(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 121.1(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
N3 C17 N4 106.7(6) . . ?
N3 C17 C24 111.8(6) . . ?
N4 C17 C24 114.0(6) . . ?
N3 C17 H17 108.1 . . ?
N4 C17 H17 108.1 . . ?
C24 C17 H17 108.1 . . ?
N5 C18 N4 111.3(6) . . ?
N5 C18 H18A 109.4 . . ?
N4 C18 H18A 109.4 . . ?
N5 C18 H18B 109.4 . . ?
N4 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 106.9(8) . . ?
N5 C20 C19 123.4(8) . . ?
C21 C20 C19 129.8(8) . . ?
C20 C21 C22 107.0(8) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
N6 C22 C21 109.9(8) . . ?
N6 C22 C23 121.5(8) . . ?
C21 C22 C23 128.6(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.2(8) . . ?
C29 C24 C17 119.5(7) . . ?
C25 C24 C17 121.2(7) . . ?
C26 C25 C24 119.6(9) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.1(10) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.9(9) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.2(9) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 121.0(9) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 108.5(7) . . ?
N7 C31 C30 121.1(7) . . ?
C32 C31 C30 130.2(7) . . ?
C33 C32 C31 108.1(8) . . ?
C33 C32 H32 125.9 . . ?
C31 C32 H32 125.9 . . ?
N8 C33 C32 104.5(8) . . ?
N8 C33 C34 125.1(8) . . ?
C32 C33 C34 130.4(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 N8 111.8(6) . . ?
N9 C35 Cu2' 50.7(5) . . ?
N8 C35 Cu2' 80.3(5) . . ?
N9 C35 H35A 109.3 . . ?
N8 C35 H35A 109.3 . . ?
Cu2' C35 H35A 159.8 . . ?
N9 C35 H35B 109.3 . . ?
N8 C35 H35B 109.3 . . ?
Cu2' C35 H35B 84.4 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 N9 124.8(8) . . ?
C37 C36 C41 119.3(8) . . ?
N9 C36 C41 115.8(7) . . ?
C36 C37 C38 120.4(9) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 121.4(9) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.2(9) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C45 119.9(8) . . ?
C41 C40 C39 118.2(8) . . ?
C45 C40 C39 121.8(8) . . ?
C40 C41 C42 118.7(7) . . ?
C40 C41 C36 119.4(7) . . ?
C42 C41 C36 121.8(7) . . ?
C43 C42 N10 122.9(7) . . ?
C43 C42 C41 121.0(7) . . ?
N10 C42 C41 115.9(7) . . ?
C42 C43 C44 119.4(8) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 122.2(8) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 118.7(8) . . ?
C44 C45 H45 120.6 . . ?
C40 C45 H45 120.6 . . ?
N10 C46 N11 112.2(6) . . ?
N10 C46 H46A 109.2 . . ?
N11 C46 H46A 109.2 . . ?
N10 C46 H46B 109.2 . . ?
N11 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C48 C49 104.7(7) . . ?
N11 C48 C47 127.4(8) . . ?
C49 C48 C47 127.9(8) . . ?
C50 C49 C48 106.0(8) . . ?
C50 C49 H49 127.0 . . ?
C48 C49 H49 127.0 . . ?
N12 C50 C49 110.4(8) . . ?
N12 C50 C51 121.4(8) . . ?
C49 C50 C51 128.0(9) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 N10 107.3(6) . . ?
N9 C52 C53 113.9(6) . . ?
N10 C52 C53 112.4(6) . . ?
N9 C52 Cu2' 61.5(5) . . ?
N10 C52 Cu2' 70.6(5) . . ?
C53 C52 Cu2' 175.4(7) . . ?
N9 C52 H52 107.7 . . ?
N10 C52 H52 107.7 . . ?
C53 C52 H52 107.7 . . ?
Cu2' C52 H52 74.1 . . ?
C58 C53 C54 117.1(8) . . ?
C58 C53 C52 121.2(8) . . ?
C54 C53 C52 121.6(7) . . ?
C55 C54 C53 121.3(9) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 118.9(10) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 121.9(10) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 119.4(9) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 121.4(9) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
Cl6 C59 Cl5 111.9(9) . . ?
Cl6 C59 H59A 109.2 . . ?
Cl5 C59 H59A 109.2 . . ?
Cl6 C59 H59B 109.2 . . ?
Cl5 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
Cl8 C60 Cl7 120.5(11) . . ?
Cl8 C60 H60A 107.2 . . ?
Cl7 C60 H60A 107.2 . . ?
Cl8 C60 H60B 107.2 . . ?
Cl7 C60 H60B 107.2 . . ?
H60A C60 H60B 106.8 . . ?
C2 N1 N2 104.7(6) . . ?
C2 N1 Cu1 128.2(6) . . ?
N2 N1 Cu1 126.5(5) . . ?
C4 N2 N1 111.9(6) . . ?
C4 N2 C6 129.4(6) . . ?
N1 N2 C6 118.7(6) . . ?
C7 N3 C6 122.0(6) . . ?
C7 N3 C17 116.7(6) . . ?
C6 N3 C17 120.5(6) . . ?
C13 N4 C18 121.5(6) . . ?
C13 N4 C17 116.5(6) . . ?
C18 N4 C17 118.5(6) . . ?
C20 N5 N6 108.2(7) . . ?
C20 N5 C18 128.8(7) . . ?
N6 N5 C18 122.4(6) . . ?
C22 N6 N5 108.1(6) . . ?
C22 N6 Cu1 131.2(6) . . ?
N5 N6 Cu1 120.6(5) . . ?
N8 N7 C31 105.6(7) . . ?
N8 N7 Cu2 127.2(5) . . ?
C31 N7 Cu2 127.3(6) . . ?
N8 N7 Cu2' 95.2(6) . . ?
C31 N7 Cu2' 159.2(7) . . ?
Cu2 N7 Cu2' 32.0(4) . . ?
N7 N8 C33 113.2(7) . . ?
N7 N8 C35 120.0(6) . . ?
C33 N8 C35 126.7(7) . . ?
C36 N9 C35 120.9(7) . . ?
C36 N9 C52 115.7(6) . . ?
C35 N9 C52 120.6(6) . . ?
C36 N9 Cu2' 117.2(6) . . ?
C35 N9 Cu2' 93.1(6) . . ?
C52 N9 Cu2' 75.8(5) . . ?
C46 N10 C42 121.4(6) . . ?
C46 N10 C52 122.1(6) . . ?
C42 N10 C52 114.6(6) . . ?
C46 N10 Cu2' 99.4(6) . . ?
C42 N10 Cu2' 114.4(5) . . ?
C52 N10 Cu2' 68.5(5) . . ?
C48 N11 N12 113.6(6) . . ?
C48 N11 C46 126.1(6) . . ?
N12 N11 C46 120.2(6) . . ?
C50 N12 N11 105.3(6) . . ?
C50 N12 Cu2 128.1(6) . . ?
N11 N12 Cu2 126.4(5) . . ?
C50 N12 Cu2' 155.1(6) . . ?
N11 N12 Cu2' 99.2(5) . . ?
Cu2 N12 Cu2' 27.2(3) . . ?
N1 Cu1 N6 164.3(3) . . ?
N12 Cu2 N7 169.1(3) . . ?
N9 Cu2' C52 42.7(4) . . ?
N9 Cu2' N10 71.8(5) . . ?
C52 Cu2' N10 40.9(4) . . ?
N9 Cu2' N7 89.7(6) . . ?
C52 Cu2' N7 130.5(7) . . ?
N10 Cu2' N7 153.3(7) . . ?
N9 Cu2' N12 144.7(7) . . ?
C52 Cu2' N12 117.2(6) . . ?
N10 Cu2' N12 78.3(5) . . ?
N7 Cu2' N12 110.6(6) . . ?
N9 Cu2' C35 36.2(4) . . ?
C52 Cu2' C35 67.2(5) . . ?
N10 Cu2' C35 105.1(6) . . ?
N7 Cu2' C35 64.4(4) . . ?
N12 Cu2' C35 174.4(6) . . ?
Cl2 Cu3 Cl1 177.47(17) . . ?
Cl4 Cu4 Cl3 175.66(16) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.129
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a10680
_database_code_depnum_ccdc_archive 'CCDC 1024056'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H30 Ag Cl N6 O4'
_chemical_formula_sum            'C29 H30 Ag Cl N6 O4'
_chemical_formula_weight         669.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.2448(9)
_cell_length_b                   12.5810(11)
_cell_length_c                   13.3336(11)
_cell_angle_alpha                71.022(2)
_cell_angle_beta                 86.393(2)
_cell_angle_gamma                66.479(2)
_cell_volume                     1485.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14245
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5171
_reflns_number_gt                4033
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0736P)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         5171
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.8626(6) 0.9920(5) 0.3708(4) 0.0567(15) Uani 1 1 d . . .
H1A H 0.9457 0.9173 0.4071 0.085 Uiso 1 1 calc R . .
H1B H 0.8922 1.0604 0.3408 0.085 Uiso 1 1 calc R . .
H1C H 0.8215 0.9793 0.3135 0.085 Uiso 1 1 calc R . .
C2 C 0.7537(5) 1.0210(4) 0.4484(4) 0.0354(11) Uani 1 1 d . . .
C3 C 0.6202(5) 1.1176(4) 0.4315(4) 0.0392(12) Uani 1 1 d . . .
H3 H 0.5774 1.1804 0.3660 0.047 Uiso 1 1 calc R . .
C4 C 0.5627(5) 1.1041(4) 0.5280(4) 0.0333(11) Uani 1 1 d . . .
C5 C 0.4229(5) 1.1812(5) 0.5552(4) 0.0454(13) Uani 1 1 d . . .
H5A H 0.4132 1.1477 0.6314 0.068 Uiso 1 1 calc R . .
H5B H 0.3465 1.1819 0.5141 0.068 Uiso 1 1 calc R . .
H5C H 0.4163 1.2651 0.5384 0.068 Uiso 1 1 calc R . .
C6 C 0.6492(4) 0.9426(4) 0.7116(3) 0.0266(9) Uani 1 1 d . . .
H6A H 0.5664 0.9988 0.7374 0.032 Uiso 1 1 calc R . .
H6B H 0.6328 0.8678 0.7202 0.032 Uiso 1 1 calc R . .
C7 C 0.8159(4) 0.9980(4) 0.7908(3) 0.0246(9) Uani 1 1 d . . .
C8 C 0.7314(5) 1.1214(4) 0.7556(4) 0.0307(10) Uani 1 1 d . . .
H8 H 0.6403 1.1509 0.7196 0.037 Uiso 1 1 calc R . .
C9 C 0.7811(5) 1.2037(4) 0.7733(4) 0.0371(11) Uani 1 1 d . . .
H9 H 0.7214 1.2888 0.7493 0.044 Uiso 1 1 calc R . .
C10 C 0.9102(5) 1.1665(4) 0.8230(4) 0.0340(11) Uani 1 1 d . . .
H10 H 0.9392 1.2247 0.8347 0.041 Uiso 1 1 calc R . .
C11 C 1.0031(5) 1.0392(4) 0.8581(3) 0.0284(10) Uani 1 1 d . . .
C12 C 0.9539(4) 0.9542(4) 0.8421(3) 0.0238(9) Uani 1 1 d . . .
C13 C 1.0492(4) 0.8279(4) 0.8720(3) 0.0231(9) Uani 1 1 d . . .
C14 C 1.1848(5) 0.7913(4) 0.9135(4) 0.0314(10) Uani 1 1 d . . .
H14 H 1.2486 0.7074 0.9318 0.038 Uiso 1 1 calc R . .
C15 C 1.2310(5) 0.8760(4) 0.9294(4) 0.0359(11) Uani 1 1 d . . .
H15 H 1.3253 0.8485 0.9592 0.043 Uiso 1 1 calc R . .
C16 C 1.1435(5) 0.9959(4) 0.9030(4) 0.0335(11) Uani 1 1 d . . .
H16 H 1.1766 1.0518 0.9148 0.040 Uiso 1 1 calc R . .
C17 C 0.8424(4) 0.7870(3) 0.8525(3) 0.0226(9) Uani 1 1 d . . .
H17 H 0.8166 0.7305 0.8276 0.027 Uiso 1 1 calc R . .
C18 C 1.0868(4) 0.6203(4) 0.8724(4) 0.0297(10) Uani 1 1 d . . .
H18A H 1.0271 0.5755 0.8704 0.036 Uiso 1 1 calc R . .
H18B H 1.1346 0.5863 0.9449 0.036 Uiso 1 1 calc R . .
C19 C 1.4053(6) 0.4498(5) 0.9235(5) 0.0555(16) Uani 1 1 d . . .
H19A H 1.3356 0.4682 0.9758 0.083 Uiso 1 1 calc R . .
H19B H 1.4843 0.4713 0.9338 0.083 Uiso 1 1 calc R . .
H19C H 1.4422 0.3621 0.9327 0.083 Uiso 1 1 calc R . .
C20 C 1.3353(5) 0.5223(4) 0.8145(5) 0.0386(12) Uani 1 1 d . . .
C21 C 1.3884(5) 0.5281(5) 0.7178(5) 0.0475(14) Uani 1 1 d . . .
H21 H 1.4843 0.4844 0.7054 0.057 Uiso 1 1 calc R . .
C22 C 1.2784(5) 0.6089(4) 0.6405(5) 0.0423(13) Uani 1 1 d . . .
C23 C 1.2799(7) 0.6507(6) 0.5244(5) 0.0615(17) Uani 1 1 d . . .
H23A H 1.1838 0.7087 0.4926 0.092 Uiso 1 1 calc R . .
H23B H 1.3107 0.5801 0.4992 0.092 Uiso 1 1 calc R . .
H23C H 1.3463 0.6912 0.5039 0.092 Uiso 1 1 calc R . .
C24 C 0.7897(4) 0.7793(4) 0.9632(3) 0.0238(9) Uani 1 1 d . . .
C25 C 0.6472(5) 0.8459(4) 0.9757(4) 0.0341(11) Uani 1 1 d . . .
H25 H 0.5842 0.9008 0.9145 0.041 Uiso 1 1 calc R . .
C26 C 0.5958(5) 0.8336(4) 1.0753(4) 0.0388(12) Uani 1 1 d . . .
H26 H 0.4986 0.8804 1.0822 0.047 Uiso 1 1 calc R . .
C27 C 0.6859(5) 0.7531(4) 1.1646(4) 0.0394(12) Uani 1 1 d . . .
H27 H 0.6505 0.7436 1.2331 0.047 Uiso 1 1 calc R . .
C28 C 0.8276(5) 0.6865(4) 1.1545(4) 0.0369(11) Uani 1 1 d . . .
H28 H 0.8900 0.6313 1.2159 0.044 Uiso 1 1 calc R . .
C29 C 0.8781(5) 0.7004(4) 1.0544(4) 0.0307(10) Uani 1 1 d . . .
H29 H 0.9759 0.6548 1.0480 0.037 Uiso 1 1 calc R . .
N1 N 0.7766(4) 0.9499(3) 0.5495(3) 0.0327(9) Uani 1 1 d . . .
N2 N 0.6590(4) 1.0023(3) 0.5986(3) 0.0270(8) Uani 1 1 d . . .
N3 N 0.7760(3) 0.9100(3) 0.7746(3) 0.0232(8) Uani 1 1 d . . .
N4 N 0.9964(3) 0.7488(3) 0.8505(3) 0.0240(8) Uani 1 1 d . . .
N5 N 1.1952(4) 0.6009(3) 0.7958(3) 0.0310(9) Uani 1 1 d . . .
N6 N 1.1588(4) 0.6528(3) 0.6887(3) 0.0335(9) Uani 1 1 d . . .
O1 O 0.6250(4) 0.6649(4) 0.7701(4) 0.0729(13) Uani 1 1 d . . .
O2 O 0.7757(6) 0.4654(5) 0.8478(4) 0.127(2) Uani 1 1 d . . .
O3 O 0.7034(5) 0.5282(5) 0.6742(4) 0.0873(16) Uani 1 1 d . . .
O4 O 0.8606(5) 0.5937(5) 0.7240(5) 0.0954(18) Uani 1 1 d . . .
Cl1 Cl 0.74053(12) 0.56462(10) 0.75476(10) 0.0412(3) Uani 1 1 d . . .
Ag1 Ag 0.95945(4) 0.79433(3) 0.62614(3) 0.03515(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.491(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.327(6) . ?
C2 C3 1.389(7) . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 N2 1.350(6) . ?
C4 C5 1.476(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.431(5) . ?
C6 N2 1.466(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.372(6) . ?
C7 N3 1.403(5) . ?
C7 C12 1.423(6) . ?
C8 C9 1.408(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.350(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.429(6) . ?
C10 H10 0.9500 . ?
C11 C16 1.413(6) . ?
C11 C12 1.426(6) . ?
C12 C13 1.427(6) . ?
C13 C14 1.367(6) . ?
C13 N4 1.414(5) . ?
C14 C15 1.402(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.348(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N4 1.456(5) . ?
C17 N3 1.462(5) . ?
C17 C24 1.526(6) . ?
C17 H17 1.0000 . ?
C18 N4 1.445(5) . ?
C18 N5 1.463(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.485(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.361(5) . ?
C20 C21 1.359(7) . ?
C21 C22 1.384(8) . ?
C21 H21 0.9500 . ?
C22 N6 1.347(6) . ?
C22 C23 1.465(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.386(6) . ?
C24 C25 1.395(6) . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N1 N2 1.364(5) . ?
N1 Ag1 2.097(4) . ?
N5 N6 1.367(5) . ?
N6 Ag1 2.093(4) . ?
O1 Cl1 1.407(4) . ?
O2 Cl1 1.385(5) . ?
O3 Cl1 1.421(4) . ?
O4 Cl1 1.419(4) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.0(4) . . ?
N1 C2 C1 121.0(4) . . ?
C3 C2 C1 129.0(5) . . ?
C4 C3 C2 106.3(4) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N2 C4 C3 106.9(4) . . ?
N2 C4 C5 124.1(4) . . ?
C3 C4 C5 129.0(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N2 111.9(3) . . ?
N3 C6 H6A 109.2 . . ?
N2 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 N3 123.1(4) . . ?
C8 C7 C12 120.3(4) . . ?
N3 C7 C12 116.6(3) . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 122.6(4) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 C10 122.3(4) . . ?
C12 C11 C10 118.4(4) . . ?
C7 C12 C13 121.8(4) . . ?
C7 C12 C11 119.6(4) . . ?
C13 C12 C11 118.5(4) . . ?
C14 C13 N4 124.1(4) . . ?
C14 C13 C12 119.9(4) . . ?
N4 C13 C12 115.9(4) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
N4 C17 N3 107.4(3) . . ?
N4 C17 C24 113.5(3) . . ?
N3 C17 C24 113.1(3) . . ?
N4 C17 H17 107.5 . . ?
N3 C17 H17 107.5 . . ?
C24 C17 H17 107.5 . . ?
N4 C18 N5 112.0(3) . . ?
N4 C18 H18A 109.2 . . ?
N5 C18 H18A 109.2 . . ?
N4 C18 H18B 109.2 . . ?
N5 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 106.5(5) . . ?
N5 C20 C19 122.7(5) . . ?
C21 C20 C19 130.8(5) . . ?
C20 C21 C22 108.1(4) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
N6 C22 C21 108.6(5) . . ?
N6 C22 C23 121.4(5) . . ?
C21 C22 C23 130.0(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.6(4) . . ?
C29 C24 C17 121.6(4) . . ?
C25 C24 C17 120.6(4) . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C24 C29 C28 121.7(4) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C2 N1 N2 106.3(4) . . ?
C2 N1 Ag1 128.6(3) . . ?
N2 N1 Ag1 125.0(3) . . ?
C4 N2 N1 110.4(4) . . ?
C4 N2 C6 129.8(4) . . ?
N1 N2 C6 119.7(3) . . ?
C7 N3 C6 122.5(3) . . ?
C7 N3 C17 114.8(3) . . ?
C6 N3 C17 119.7(3) . . ?
C13 N4 C18 120.4(3) . . ?
C13 N4 C17 114.8(3) . . ?
C18 N4 C17 119.4(3) . . ?
C20 N5 N6 110.1(4) . . ?
C20 N5 C18 128.3(4) . . ?
N6 N5 C18 121.1(3) . . ?
C22 N6 N5 106.6(4) . . ?
C22 N6 Ag1 130.5(4) . . ?
N5 N6 Ag1 122.0(3) . . ?
O2 Cl1 O1 109.1(3) . . ?
O2 Cl1 O4 110.3(4) . . ?
O1 Cl1 O4 111.5(3) . . ?
O2 Cl1 O3 107.0(4) . . ?
O1 Cl1 O3 111.0(3) . . ?
O4 Cl1 O3 107.8(3) . . ?
N6 Ag1 N1 171.65(13) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.093

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 101.0 17.6
_platon_squeeze_details          
; ?
;
