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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cek879sq
_database_code_depnum_ccdc_archive 'CCDC 1494011'
_audit_update_record             
;
2016-07-15 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H84 Br4 Cu10 N18'
_chemical_formula_sum            'C96 H84 Br4 Cu10 N18'
_chemical_formula_weight         2444.85

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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                   19.6076(13)
_cell_length_b                   27.6940(16)
_cell_length_c                   21.551(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.054(2)
_cell_angle_gamma                90
_cell_volume                     11187.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    61644
_cell_measurement_theta_min      1.824
_cell_measurement_theta_max      27.547

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             4864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.336
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kapa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61644
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12861
_reflns_number_gt                8030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+56.6373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12861
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1899
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.92428(3) 0.29094(2) 0.16465(3) 0.02413(16) Uani 1 1 d . . . . .
Cu3 Cu 1.73583(4) 0.20316(2) -0.08801(4) 0.02420(19) Uani 1 1 d . . . . .
Cu2 Cu 1.61640(4) 0.14964(3) -0.03683(4) 0.02390(19) Uani 1 1 d . . . . .
Cu1 Cu 1.63108(4) 0.26523(3) -0.03491(4) 0.0247(2) Uani 1 1 d . . . . .
Cu4 Cu 1.04645(4) 0.31950(3) 0.21609(4) 0.0268(2) Uani 1 1 d . . . . .
N1 N 1.5627(3) 0.23581(17) -0.0030(3) 0.0242(12) Uani 1 1 d . . . . .
N3 N 1.1254(3) 0.29126(18) 0.1858(3) 0.0234(11) Uani 1 1 d . . . . .
N4 N 1.6825(3) 0.11238(17) -0.0628(3) 0.0239(12) Uani 1 1 d . . . . .
N2 N 1.5518(3) 0.18631(17) -0.0077(2) 0.0226(11) Uani 1 1 d . . . . .
N5 N 1.7310(3) 0.13540(17) -0.0879(3) 0.0247(12) Uani 1 1 d . . . . .
C12 C 1.2395(3) 0.2591(2) 0.1418(3) 0.0264(14) Uani 1 1 d . . . . .
C25 C 1.8408(4) -0.0748(2) -0.1387(4) 0.0319(16) Uani 1 1 d . . . . .
C5 C 1.4708(4) 0.1252(2) 0.0143(4) 0.041(2) Uani 1 1 d . . . . .
H5A H 1.4989 0.1039 -0.0050 0.062 Uiso 1 1 calc R U . . .
H5B H 1.4206 0.1241 -0.0119 0.062 Uiso 1 1 calc R U . . .
H5C H 1.4750 0.1144 0.0585 0.062 Uiso 1 1 calc R U . . .
C3 C 1.4727(3) 0.2178(2) 0.0373(3) 0.0258(14) Uani 1 1 d . . . . .
C11 C 1.4209(4) 0.2589(3) 0.1161(4) 0.0345(17) Uani 1 1 d . . . . .
H11A H 1.4646 0.2758 0.1327 0.041 Uiso 1 1 calc R U . . .
C23 C 1.7381(4) -0.0307(2) -0.1286(4) 0.0400(18) Uani 1 1 d . . . . .
H23A H 1.6886 -0.0303 -0.1324 0.048 Uiso 1 1 calc R U . . .
C16 C 1.1685(3) 0.2525(2) 0.1050(3) 0.0289(15) Uani 1 1 d . . . . .
H16A H 1.1576 0.2368 0.0641 0.035 Uiso 1 1 calc R U . . .
C22 C 1.7793(3) 0.0104(2) -0.1056(4) 0.0304(16) Uani 1 1 d . . . . .
C4 C 1.4978(3) 0.1755(2) 0.0160(3) 0.0267(14) Uani 1 1 d . . . . .
C19 C 1.7483(3) 0.0564(2) -0.0931(3) 0.0282(15) Uani 1 1 d . . . . .
C6 C 1.4142(3) 0.2245(2) 0.0672(4) 0.0300(15) Uani 1 1 d . . . . .
C20 C 1.7711(3) 0.1017(2) -0.1048(3) 0.0239(14) Uani 1 1 d . . . . .
C9 C 1.2941(4) 0.2095(2) 0.0717(4) 0.0341(16) Uani 1 1 d . . . . .
H9A H 1.2506 0.1922 0.0562 0.041 Uiso 1 1 calc R U . . .
C14 C 1.1931(4) 0.2954(2) 0.2216(3) 0.0347(17) Uani 1 1 d . . . . .
H14A H 1.2021 0.3095 0.2635 0.042 Uiso 1 1 calc R U . . .
C13 C 1.2506(4) 0.2809(3) 0.2027(3) 0.0310(16) Uani 1 1 d . . . . .
H13A H 1.2976 0.2856 0.2306 0.037 Uiso 1 1 calc R U . . .
C2 C 1.5155(3) 0.2549(2) 0.0245(3) 0.0255(14) Uani 1 1 d . . . . .
C8 C 1.3001(3) 0.2446(2) 0.1180(3) 0.0268(15) Uani 1 1 d . . . . .
C1 C 1.5141(4) 0.3081(2) 0.0345(4) 0.0379(18) Uani 1 1 d . . . . .
H1A H 1.5513 0.3235 0.0195 0.057 Uiso 1 1 calc R U . . .
H1B H 1.5225 0.3149 0.0808 0.057 Uiso 1 1 calc R U . . .
H1C H 1.4673 0.3209 0.0099 0.057 Uiso 1 1 calc R U . . .
C24 C 1.7682(4) -0.0720(2) -0.1460(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 1.7386 -0.0989 -0.1633 0.051 Uiso 1 1 calc R U . . .
C7 C 1.3509(4) 0.1988(2) 0.0468(4) 0.0329(16) Uani 1 1 d . . . . .
H7A H 1.3459 0.1738 0.0156 0.039 Uiso 1 1 calc R U . . .
C17 C 1.6494(4) 0.0301(3) -0.0403(4) 0.045(2) Uani 1 1 d . . . . .
H17A H 1.6147 0.0480 -0.0244 0.068 Uiso 1 1 calc R U . . .
H17B H 1.6808 0.0114 -0.0046 0.068 Uiso 1 1 calc R U . . .
H17C H 1.6240 0.0080 -0.0750 0.068 Uiso 1 1 calc R U . . .
C10 C 1.3647(4) 0.2685(3) 0.1403(4) 0.0380(18) Uani 1 1 d . . . . .
H10A H 1.3704 0.2923 0.1732 0.046 Uiso 1 1 calc R U . . .
C28 C 1.8746(3) -0.1172(2) -0.1610(3) 0.0293(15) Uani 1 1 d . . . . .
C27 C 1.8524(4) 0.0053(3) -0.0935(5) 0.053(2) Uani 1 1 d . . . . .
H27A H 1.8828 0.0309 -0.0729 0.064 Uiso 1 1 calc R U . . .
C18 C 1.6930(3) 0.0649(2) -0.0661(3) 0.0267(15) Uani 1 1 d . . . . .
C21 C 1.8268(4) 0.1171(2) -0.1352(4) 0.0389(18) Uani 1 1 d . . . . .
H21A H 1.8296 0.1525 -0.1350 0.058 Uiso 1 1 calc R U . . .
H21B H 1.8142 0.1053 -0.1800 0.058 Uiso 1 1 calc R U . . .
H21C H 1.8730 0.1037 -0.1105 0.058 Uiso 1 1 calc R U . . .
C15 C 1.1145(3) 0.2687(2) 0.1282(3) 0.0273(14) Uani 1 1 d . . . . .
H15A H 1.0667 0.2638 0.1022 0.033 Uiso 1 1 calc R U . . .
C26 C 1.8824(4) -0.0364(3) -0.1108(5) 0.052(2) Uani 1 1 d . . . . .
H26A H 1.9326 -0.0382 -0.1030 0.063 Uiso 1 1 calc R U . . .
N7 N 1.7412(3) 0.27022(17) -0.0924(3) 0.0234(11) Uani 1 1 d . . . . .
N8 N 1.6942(3) 0.29780(17) -0.0702(3) 0.0226(11) Uani 1 1 d . . . . .
C34 C 1.7800(3) 0.3009(2) -0.1175(3) 0.0242(14) Uani 1 1 d . . . . .
C35 C 1.7586(3) 0.3481(2) -0.1121(3) 0.0247(14) Uani 1 1 d . . . . .
C36 C 1.7042(3) 0.3443(2) -0.0819(3) 0.0223(13) Uani 1 1 d . . . . .
C33 C 1.8335(3) 0.2811(2) -0.1478(3) 0.0288(15) Uani 1 1 d . . . . .
H33A H 1.8359 0.2460 -0.1428 0.043 Uiso 1 1 calc R U . . .
H33B H 1.8804 0.2952 -0.1266 0.043 Uiso 1 1 calc R U . . .
H33C H 1.8192 0.2893 -0.1941 0.043 Uiso 1 1 calc R U . . .
C37 C 1.6597(3) 0.3825(2) -0.0639(3) 0.0286(15) Uani 1 1 d . . . . .
H37A H 1.6265 0.3675 -0.0434 0.043 Uiso 1 1 calc R U . . .
H37B H 1.6326 0.3998 -0.1031 0.043 Uiso 1 1 calc R U . . .
H37C H 1.6906 0.4052 -0.0336 0.043 Uiso 1 1 calc R U . . .
C30 C 1.8742(4) -0.1796(2) -0.2386(4) 0.0352(17) Uani 1 1 d . . . . .
H30A H 1.8489 -0.1972 -0.2761 0.042 Uiso 1 1 calc R U . . .
C29 C 1.8384(4) -0.1436(2) -0.2156(4) 0.0341(17) Uani 1 1 d . . . . .
H29A H 1.7896 -0.1370 -0.2370 0.041 Uiso 1 1 calc R U . . .
C38 C 1.7883(3) 0.3926(2) -0.1309(3) 0.0264(14) Uani 1 1 d . . . . .
C43 C 1.7452(4) 0.4328(3) -0.1568(4) 0.043(2) Uani 1 1 d . . . . .
H43A H 1.6954 0.4312 -0.1621 0.051 Uiso 1 1 calc R U . . .
C39 C 1.8607(4) 0.3970(2) -0.1234(4) 0.0365(17) Uani 1 1 d . . . . .
H39A H 1.8915 0.3706 -0.1063 0.044 Uiso 1 1 calc R U . . .
N6 N 1.9427(3) -0.19042(18) -0.2099(3) 0.0281(13) Uani 1 1 d . . . . .
C44 C 1.8792(4) 0.5222(2) -0.1836(3) 0.0308(16) Uani 1 1 d . . . . .
C32 C 1.9425(4) -0.1302(2) -0.1308(4) 0.0385(18) Uani 1 1 d . . . . .
H32A H 1.9681 -0.1140 -0.0922 0.046 Uiso 1 1 calc R U . . .
C31 C 1.9758(4) -0.1670(2) -0.1550(4) 0.0400(19) Uani 1 1 d . . . . .
H31A H 2.0233 -0.1757 -0.1319 0.048 Uiso 1 1 calc R U . . .
C41 C 1.8482(4) 0.4771(2) -0.1653(3) 0.0303(15) Uani 1 1 d . . . . .
C45 C 1.8444(5) 0.5488(3) -0.2393(4) 0.045(2) Uani 1 1 d . . . . .
H45A H 1.8002 0.5380 -0.2677 0.054 Uiso 1 1 calc R U . . .
C48 C 1.9423(4) 0.5401(3) -0.1443(4) 0.0425(19) Uani 1 1 d . . . . .
H48A H 1.9673 0.5230 -0.1063 0.051 Uiso 1 1 calc R U . . .
C40 C 1.8889(4) 0.4389(3) -0.1402(4) 0.0387(18) Uani 1 1 d . . . . .
H40A H 1.9388 0.4408 -0.1338 0.046 Uiso 1 1 calc R U . . .
C42 C 1.7733(4) 0.4746(3) -0.1747(4) 0.044(2) Uani 1 1 d . . . . .
H42A H 1.7432 0.5010 -0.1929 0.053 Uiso 1 1 calc R U . . .
C46 C 1.8756(4) 0.5910(3) -0.2522(4) 0.0409(19) Uani 1 1 d . . . . .
H46A H 1.8524 0.6080 -0.2909 0.049 Uiso 1 1 calc R U . . .
C47 C 1.9698(4) 0.5832(3) -0.1600(4) 0.045(2) Uani 1 1 d . . . . .
H47A H 2.0137 0.5946 -0.1319 0.054 Uiso 1 1 calc R U . . .
N9 N 1.9372(3) 0.60942(18) -0.2130(3) 0.0281(13) Uani 1 1 d . . . . .
Cu5 Cu 2.0000 -0.23408(4) -0.2500 0.0354(3) Uani 1 2 d S T P . .
Br2B Br 1.5295(3) 0.4349(2) 0.4242(4) 0.120(2) Uani 0.25 1 d . . P A 1
Cu6B Cu 1.6462(8) 0.4143(6) 0.4429(7) 0.227(6) Uani 0.25 1 d . . P A 1
Br3B Br 1.7489(7) 0.4027(5) 0.4341(7) 0.235(5) Uiso 0.25 1 d . . P A 1
Br3A Br 1.5502(8) 0.5113(5) 0.3093(7) 0.118(4) Uiso 0.125 1 d . . P B 2
Br2A Br 1.4819(5) 0.3588(3) 0.2641(4) 0.064(2) Uiso 0.125 1 d . . P C 2
Cu6D Cu 1.5149(15) 0.4332(7) 0.2796(11) 0.332(11) Uiso 0.25 1 d . . P D 3
Br3D Br 1.5229(6) 0.5334(4) 0.2658(6) 0.103(4) Uiso 0.125 1 d . . P D 3
Br2D Br 1.4541(4) 0.3546(3) 0.2780(4) 0.0539(18) Uiso 0.125 1 d . . P D 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu4 2.4568(10) . ?
Br1 Cu5 2.5427(9) 5_855 ?
Br1 Cu4 2.5877(11) 2_755 ?
Cu3 N7 1.864(5) . ?
Cu3 N5 1.879(5) . ?
Cu2 N4 1.867(5) . ?
Cu2 N2 1.870(5) . ?
Cu1 N8 1.864(5) . ?
Cu1 N1 1.865(5) . ?
Cu4 N9 1.999(5) 5_865 ?
Cu4 N3 2.007(5) . ?
Cu4 Br1 2.5876(11) 2_755 ?
Cu4 Cu4 2.6489(13) 2_755 ?
Cu4 Cu5 2.7112(12) 5_855 ?
N1 C2 1.344(7) . ?
N1 N2 1.387(7) . ?
N3 C14 1.330(9) . ?
N3 C15 1.349(8) . ?
N4 C18 1.336(7) . ?
N4 N5 1.380(6) . ?
N2 C4 1.337(7) . ?
N5 C20 1.338(7) . ?
C12 C16 1.399(9) . ?
C12 C13 1.403(9) . ?
C12 C8 1.482(8) . ?
C25 C26 1.367(10) . ?
C25 C24 1.387(9) . ?
C25 C28 1.495(8) . ?
C5 C4 1.488(9) . ?
C3 C4 1.400(8) . ?
C3 C2 1.403(8) . ?
C3 C6 1.482(8) . ?
C11 C10 1.376(8) . ?
C11 C6 1.398(9) . ?
C23 C24 1.390(9) . ?
C23 C22 1.398(9) . ?
C16 C15 1.372(8) . ?
C22 C27 1.386(10) . ?
C22 C19 1.472(8) . ?
C19 C20 1.377(9) . ?
C19 C18 1.392(8) . ?
C6 C7 1.385(9) . ?
C20 C21 1.491(8) . ?
C9 C8 1.372(9) . ?
C9 C7 1.403(8) . ?
C14 C13 1.367(9) . ?
C2 C1 1.492(9) . ?
C8 C10 1.386(10) . ?
C17 C18 1.501(9) . ?
C28 C32 1.348(9) . ?
C28 C29 1.390(10) . ?
C27 C26 1.396(10) . ?
N7 C34 1.355(7) . ?
N7 N8 1.385(6) . ?
N8 C36 1.336(7) . ?
C34 C35 1.389(8) . ?
C34 C33 1.493(8) . ?
C35 C36 1.406(8) . ?
C35 C38 1.469(8) . ?
C36 C37 1.495(8) . ?
C30 N6 1.338(9) . ?
C30 C29 1.393(9) . ?
C38 C39 1.386(9) . ?
C38 C43 1.411(10) . ?
C43 C42 1.383(10) . ?
C39 C40 1.379(9) . ?
N6 C31 1.339(9) . ?
N6 Cu5 2.011(5) . ?
C44 C48 1.369(10) . ?
C44 C45 1.404(10) . ?
C44 C41 1.492(8) . ?
C32 C31 1.390(9) . ?
C41 C40 1.340(10) . ?
C41 C42 1.424(10) . ?
C45 C46 1.385(9) . ?
C48 C47 1.391(9) . ?
C46 N9 1.355(9) . ?
C47 N9 1.346(9) . ?
N9 Cu4 1.999(5) 5_865 ?
Cu5 N6 2.011(5) 2_954 ?
Cu5 Br1 2.5427(9) 6_655 ?
Cu5 Br1 2.5427(9) 5_855 ?
Cu5 Cu4 2.7112(12) 5_855 ?
Cu5 Cu4 2.7112(12) 6_655 ?
Br2B Cu6B 2.278(17) . ?
Cu6B Br3B 2.10(2) . ?
Br3A Br3A 2.73(3) 2_855 ?
Br2A Br2A 1.062(16) 2_855 ?
Cu6D Cu6D 1.24(4) 2_855 ?
Cu6D Br2D 2.48(2) . ?
Cu6D Br2D 2.66(2) 2_855 ?
Cu6D Br3D 2.80(2) . ?
Br3D Br3D 0.95(2) 2_855 ?
Br2D Br2D 2.444(16) 2_855 ?
Br2D Cu6D 2.66(2) 2_855 ?

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
Cu4 Br1 Cu5 65.65(3) . 5_855 ?
Cu4 Br1 Cu4 63.29(3) . 2_755 ?
Cu5 Br1 Cu4 63.80(3) 5_855 2_755 ?
N7 Cu3 N5 177.1(2) . . ?
N4 Cu2 N2 177.9(2) . . ?
N8 Cu1 N1 175.7(2) . . ?
N9 Cu4 N3 103.1(2) 5_865 . ?
N9 Cu4 Br1 116.51(17) 5_865 . ?
N3 Cu4 Br1 118.10(16) . . ?
N9 Cu4 Br1 110.08(17) 5_865 2_755 ?
N3 Cu4 Br1 103.67(16) . 2_755 ?
Br1 Cu4 Br1 104.63(3) . 2_755 ?
N9 Cu4 Cu4 99.27(15) 5_865 2_755 ?
N3 Cu4 Cu4 154.21(15) . 2_755 ?
Br1 Cu4 Cu4 60.77(3) . 2_755 ?
Br1 Cu4 Cu4 55.95(3) 2_755 2_755 ?
N9 Cu4 Cu5 159.75(15) 5_865 5_855 ?
N3 Cu4 Cu5 95.72(14) . 5_855 ?
Br1 Cu4 Cu5 58.70(2) . 5_855 ?
Br1 Cu4 Cu5 57.30(2) 2_755 5_855 ?
Cu4 Cu4 Cu5 60.760(18) 2_755 5_855 ?
C2 N1 N2 108.0(4) . . ?
C2 N1 Cu1 130.8(4) . . ?
N2 N1 Cu1 121.1(3) . . ?
C14 N3 C15 115.9(5) . . ?
C14 N3 Cu4 120.7(4) . . ?
C15 N3 Cu4 123.4(4) . . ?
C18 N4 N5 107.4(5) . . ?
C18 N4 Cu2 133.7(4) . . ?
N5 N4 Cu2 118.8(3) . . ?
C4 N2 N1 108.4(4) . . ?
C4 N2 Cu2 134.2(4) . . ?
N1 N2 Cu2 117.2(3) . . ?
C20 N5 N4 108.1(5) . . ?
C20 N5 Cu3 131.5(4) . . ?
N4 N5 Cu3 120.2(3) . . ?
C16 C12 C13 116.2(5) . . ?
C16 C12 C8 122.3(6) . . ?
C13 C12 C8 121.5(6) . . ?
C26 C25 C24 117.9(6) . . ?
C26 C25 C28 119.2(6) . . ?
C24 C25 C28 123.0(6) . . ?
C4 C3 C2 105.0(5) . . ?
C4 C3 C6 129.6(6) . . ?
C2 C3 C6 125.4(6) . . ?
C10 C11 C6 120.7(6) . . ?
C24 C23 C22 121.1(7) . . ?
C15 C16 C12 119.8(6) . . ?
C27 C22 C23 116.2(6) . . ?
C27 C22 C19 120.9(6) . . ?
C23 C22 C19 122.9(6) . . ?
N2 C4 C3 109.4(5) . . ?
N2 C4 C5 121.1(5) . . ?
C3 C4 C5 129.5(5) . . ?
C20 C19 C18 104.9(5) . . ?
C20 C19 C22 125.5(6) . . ?
C18 C19 C22 129.5(6) . . ?
C7 C6 C11 117.7(6) . . ?
C7 C6 C3 122.3(6) . . ?
C11 C6 C3 119.9(6) . . ?
N5 C20 C19 109.7(5) . . ?
N5 C20 C21 118.9(5) . . ?
C19 C20 C21 131.3(6) . . ?
C8 C9 C7 121.3(6) . . ?
N3 C14 C13 124.8(6) . . ?
C14 C13 C12 119.4(7) . . ?
N1 C2 C3 109.2(5) . . ?
N1 C2 C1 119.8(5) . . ?
C3 C2 C1 131.0(5) . . ?
C9 C8 C10 117.8(5) . . ?
C9 C8 C12 122.5(6) . . ?
C10 C8 C12 119.6(6) . . ?
C25 C24 C23 121.2(7) . . ?
C6 C7 C9 120.6(6) . . ?
C11 C10 C8 121.8(6) . . ?
C32 C28 C29 117.0(6) . . ?
C32 C28 C25 121.6(6) . . ?
C29 C28 C25 121.3(6) . . ?
C22 C27 C26 121.9(7) . . ?
N4 C18 C19 109.8(5) . . ?
N4 C18 C17 119.9(5) . . ?
C19 C18 C17 130.2(6) . . ?
N3 C15 C16 123.8(6) . . ?
C25 C26 C27 121.0(7) . . ?
C34 N7 N8 107.5(5) . . ?
C34 N7 Cu3 133.8(4) . . ?
N8 N7 Cu3 118.6(3) . . ?
C36 N8 N7 108.4(4) . . ?
C36 N8 Cu1 134.0(4) . . ?
N7 N8 Cu1 117.5(3) . . ?
N7 C34 C35 109.8(5) . . ?
N7 C34 C33 119.6(5) . . ?
C35 C34 C33 130.6(5) . . ?
C34 C35 C36 104.8(5) . . ?
C34 C35 C38 127.7(6) . . ?
C36 C35 C38 127.4(6) . . ?
N8 C36 C35 109.5(5) . . ?
N8 C36 C37 120.2(5) . . ?
C35 C36 C37 130.2(5) . . ?
N6 C30 C29 122.5(7) . . ?
C28 C29 C30 119.5(7) . . ?
C39 C38 C43 116.8(6) . . ?
C39 C38 C35 121.1(6) . . ?
C43 C38 C35 122.1(6) . . ?
C42 C43 C38 122.0(7) . . ?
C40 C39 C38 121.2(6) . . ?
C30 N6 C31 117.5(6) . . ?
C30 N6 Cu5 123.2(5) . . ?
C31 N6 Cu5 119.0(4) . . ?
C48 C44 C45 117.7(6) . . ?
C48 C44 C41 120.2(6) . . ?
C45 C44 C41 122.1(6) . . ?
C28 C32 C31 121.4(7) . . ?
N6 C31 C32 121.8(7) . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 C44 121.8(6) . . ?
C42 C41 C44 119.2(6) . . ?
C46 C45 C44 118.7(7) . . ?
C44 C48 C47 120.3(7) . . ?
C41 C40 C39 122.3(7) . . ?
C43 C42 C41 118.7(7) . . ?
N9 C46 C45 124.0(7) . . ?
N9 C47 C48 123.2(7) . . ?
C47 N9 C46 116.1(5) . . ?
C47 N9 Cu4 121.3(5) . 5_865 ?
C46 N9 Cu4 118.2(5) . 5_865 ?
N6 Cu5 N6 106.1(3) 2_954 . ?
N6 Cu5 Br1 110.04(16) 2_954 6_655 ?
N6 Cu5 Br1 113.71(16) . 6_655 ?
N6 Cu5 Br1 113.71(16) 2_954 5_855 ?
N6 Cu5 Br1 110.03(16) . 5_855 ?
Br1 Cu5 Br1 103.47(5) 6_655 5_855 ?
N6 Cu5 Cu4 156.20(15) 2_954 5_855 ?
N6 Cu5 Cu4 97.72(15) . 5_855 ?
Br1 Cu5 Cu4 58.91(3) 6_655 5_855 ?
Br1 Cu5 Cu4 55.65(3) 5_855 5_855 ?
N6 Cu5 Cu4 97.72(15) 2_954 6_655 ?
N6 Cu5 Cu4 156.20(15) . 6_655 ?
Br1 Cu5 Cu4 55.65(3) 6_655 6_655 ?
Br1 Cu5 Cu4 58.91(3) 5_855 6_655 ?
Cu4 Cu5 Cu4 58.49(4) 5_855 6_655 ?
Br3B Cu6B Br2B 164.2(9) . . ?
Cu6D Cu6D Br2D 84.6(13) 2_855 . ?
Cu6D Cu6D Br2D 67.8(13) 2_855 2_855 ?
Br2D Cu6D Br2D 56.6(6) . 2_855 ?
Cu6D Cu6D Br3D 85.1(6) 2_855 . ?
Br2D Cu6D Br3D 155.6(12) . . ?
Br2D Cu6D Br3D 137.1(11) 2_855 . ?
Br3D Br3D Cu6D 90.3(6) 2_855 . ?
Br2D Br2D Cu6D 65.5(7) 2_855 . ?
Br2D Br2D Cu6D 57.8(6) 2_855 2_855 ?
Cu6D Br2D Cu6D 27.6(10) . 2_855 ?

_refine_diff_density_max         1.943
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.144

_shelxl_version_number           2013-4


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.380 0.750 211 28 ' '
2 0.000 0.620 0.250 211 28 ' '
3 0.062 0.042 0.454 7 1 ' '
4 0.062 0.958 0.954 7 1 ' '
5 0.147 0.059 0.757 19 7 ' '
6 0.147 0.941 0.257 19 6 ' '
7 0.165 0.007 0.431 17 3 ' '
8 0.165 0.993 0.931 18 3 ' '
9 0.336 0.492 0.569 18 3 ' '
10 0.336 0.508 0.069 18 3 ' '
11 0.353 0.441 0.243 19 6 ' '
12 0.353 0.559 0.743 19 6 ' '
13 0.500 0.120 0.250 211 28 ' '
14 0.500 0.880 0.750 211 28 ' '
15 0.441 0.457 0.546 7 1 ' '
16 0.441 0.543 0.046 7 1 ' '
17 0.562 0.458 0.954 7 1 ' '
18 0.562 0.542 0.454 7 1 ' '
19 0.647 0.441 0.257 19 6 ' '
20 0.647 0.559 0.757 19 7 ' '
21 0.665 0.493 0.931 18 3 ' '
22 0.665 0.507 0.431 17 3 ' '
23 0.836 0.008 0.069 18 3 ' '
24 0.836 0.992 0.569 18 3 ' '
25 0.853 0.059 0.743 19 6 ' '
26 0.853 0.941 0.243 19 6 ' '
27 0.941 0.043 0.046 7 1 ' '
28 0.941 0.957 0.546 7 1 ' '
_platon_squeeze_details          ?
