# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ne
_database_code_depnum_ccdc_archive 'CCDC 1056476'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H56 Cl Cu3 N4 P6, 0.6(C H3 C N)'
_chemical_formula_structural     '[Cu3 (P3 C2 (Mes)2)2 (Me C N)4] * 0.6(Me C N)'
_chemical_formula_sum            'C49.20 H57.80 Cl Cu3 N4.60 P6'
_chemical_formula_weight         1125.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   25.9670(2)
_cell_length_b                   25.9670(2)
_cell_length_c                   17.9760(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12120.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4543
_cell_measurement_theta_min      4.5210
_cell_measurement_theta_max      68.1280

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             4634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1772
_exptl_crystal_size_mid          0.1316
_exptl_crystal_size_min          0.0334
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -5 11 0.0167 0.0009 -4.9992 10.9992 -0.9363 0.2377 -0.2082
0 5 -11 0.0167 -0.0009 4.9992 -10.9992 0.9363 -0.2377 0.2082
-16 4 -1 0.0825 -15.9969 3.9989 -1.0007 -0.1646 -0.7329 0.6328
16 -4 1 0.0825 15.9969 -3.9989 1.0007 0.1646 0.7329 -0.6328
1 15 5 0.0628 1.0019 14.9998 4.9995 -0.1771 -0.7023 -0.6737
-1 -15 -5 0.0628 -1.0019 -14.9998 -4.9995 0.1771 0.7023 0.6737
-13 -9 -4 0.0688 -12.9990 -9.0006 -4.0002 -0.0448 0.0050 0.9979
13 9 4 0.0688 12.9990 9.0006 4.0002 0.0448 -0.0050 -0.9979
-10 13 3 0.0771 -9.9966 12.9991 2.9992 -0.2498 -0.9733 -0.0486
10 -13 -3 0.0771 9.9966 -12.9991 -2.9992 0.2498 0.9733 0.0486
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?                                     	
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            13152
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         73.587
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5757
_reflns_number_gt                4063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1848P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5757
_refine_ls_number_parameters     353
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2604
_refine_ls_wR_factor_gt          0.2504
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.09940(10) 0.2500 0.1250 0.0941(9) Uani 1 2 d S T P . .
Cu2 Cu -0.04666(6) 0.01552(8) 0.11599(7) 0.0741(6) Uani 1 1 d . . . . .
P1 P 0.06120(13) 0.17671(12) 0.08877(16) 0.0752(8) Uani 1 1 d . . . . .
P2 P 0.0140(3) 0.07284(18) 0.0963(2) 0.0697(10) Uani 0.7 1 d . . P A 1
P3 P 0.0186(2) 0.09796(16) -0.01337(19) 0.0719(11) Uani 0.7 1 d . . P A 1
P2A P 0.0419(4) 0.0611(4) 0.0955(4) 0.055(2) Uani 0.3 1 d . . P A 2
P3A P 0.0539(3) 0.0851(3) -0.0137(3) 0.0451(14) Uani 0.3 1 d . . P A 2
C1 C 0.0444(5) 0.1247(5) 0.1427(6) 0.077(3) Uani 1 1 d . . . . .
C2 C 0.0440(6) 0.1245(6) 0.2248(6) 0.085(3) Uani 1 1 d . . . . .
C3 C 0.0856(5) 0.1054(6) 0.2636(8) 0.091(4) Uani 1 1 d . . . . .
C4 C 0.0809(8) 0.1003(8) 0.3404(9) 0.121(7) Uani 1 1 d . . . . .
H4 H 0.1093 0.0865 0.3671 0.145 Uiso 1 1 calc R U . . .
C5 C 0.0367(7) 0.1143(9) 0.3807(9) 0.117(6) Uani 1 1 d . . . . .
C6 C -0.0011(9) 0.1337(10) 0.3408(9) 0.133(7) Uani 1 1 d . . . . .
H6 H -0.0311 0.1445 0.3667 0.159 Uiso 1 1 calc R U . . .
C7 C -0.0008(6) 0.1397(7) 0.2629(7) 0.095(4) Uani 1 1 d . . . . .
C8 C 0.1344(7) 0.0895(9) 0.2227(13) 0.138(9) Uani 1 1 d . . . . .
H8A H 0.1596 0.0762 0.2585 0.206 Uiso 1 1 calc R U . . .
H8B H 0.1489 0.1194 0.1968 0.206 Uiso 1 1 calc R U . . .
H8C H 0.1261 0.0625 0.1864 0.206 Uiso 1 1 calc R U . . .
C9 C 0.0370(16) 0.1093(12) 0.4654(13) 0.182(14) Uani 1 1 d . . . . .
H9A H 0.0356 0.0748 0.4789 0.273 Uiso 1 1 d . U . . .
H9B H 0.0049 0.1266 0.4837 0.273 Uiso 1 1 d . U . . .
H9C H 0.0653 0.1272 0.4853 0.273 Uiso 1 1 d . U . . .
C10 C -0.0472(7) 0.1582(9) 0.2252(12) 0.125(7) Uani 1 1 d . . . . .
H10A H -0.0752 0.1617 0.2614 0.187 Uiso 1 1 calc R U . . .
H10B H -0.0573 0.1335 0.1866 0.187 Uiso 1 1 calc R U . . .
H10C H -0.0403 0.1917 0.2022 0.187 Uiso 1 1 calc R U . . .
C11 C 0.0669(9) 0.1835(6) -0.0711(8) 0.113(6) Uani 1 1 d . . . . .
C12 C 0.0264(9) 0.2151(7) -0.1043(9) 0.123(7) Uani 1 1 d . . . . .
C13 C 0.0404(8) 0.2387(8) -0.1712(10) 0.124(6) Uani 1 1 d D . . . .
H13 H 0.0157 0.2612 -0.1927 0.149 Uiso 1 1 calc R U . . .
C14 C 0.0833(11) 0.2332(10) -0.2074(12) 0.147(9) Uani 1 1 d D . . . .
C15 C 0.1222(13) 0.2001(11) -0.1706(12) 0.149(9) Uani 1 1 d . . . . .
H15 H 0.1549 0.1946 -0.1931 0.179 Uiso 1 1 calc R U . . .
C16 C 0.1105(9) 0.1778(7) -0.1048(11) 0.117(6) Uani 1 1 d . . . . .
C17 C -0.0215(9) 0.2186(14) -0.0703(11) 0.168(13) Uani 1 1 d . . . . .
H17A H -0.0369 0.1842 -0.0669 0.252 Uiso 1 1 calc R U . . .
H17B H -0.0439 0.2411 -0.0997 0.252 Uiso 1 1 calc R U . . .
H17C H -0.0174 0.2329 -0.0202 0.252 Uiso 1 1 calc R U . . .
C18 C 0.0928(18) 0.258(3) -0.282(2) 0.34(4) Uani 1 1 d . . . . .
H18A H 0.1138 0.2881 -0.2752 0.516 Uiso 1 1 d . U . . .
H18B H 0.0614 0.2683 -0.3074 0.516 Uiso 1 1 d . U . . .
H18C H 0.1107 0.2337 -0.3127 0.516 Uiso 1 1 d . U . . .
C19 C 0.1485(16) 0.1453(12) -0.0730(19) 0.195(16) Uani 1 1 d . . . . .
H19A H 0.1578 0.1572 -0.0226 0.292 Uiso 1 1 d . U . . .
H19B H 0.1788 0.1427 -0.1016 0.292 Uiso 1 1 d . U . . .
H19C H 0.1344 0.1102 -0.0656 0.292 Uiso 1 1 d . U . . .
C23 C -0.1010(10) 0.0329(10) 0.2651(8) 0.134(8) Uani 1 1 d . . . . .
C24 C -0.1248(15) 0.044(2) 0.3377(15) 0.25(2) Uani 1 1 d . . . . .
H24A H -0.1618 0.0385 0.3321 0.369 Uiso 1 1 d . U . . .
H24B H -0.1164 0.0750 0.3546 0.369 Uiso 1 1 d . U . . .
H24C H -0.1126 0.0158 0.3703 0.369 Uiso 1 1 d . U . . .
C92 C 0.0531(9) 0.1542(6) -0.0007(7) 0.106(6) Uani 1 1 d . . . . .
N1 N 0.1288(16) 0.2766(15) 0.007(2) 0.095(11) Uiso 0.35 1 d D . P B 1
C21 C 0.1470(15) 0.2900(15) -0.045(2) 0.077(9) Uiso 0.35 1 d D . P B 1
C22 C 0.152(4) 0.309(4) -0.126(3) 0.18(3) Uiso 0.35 1 d D . P B 1
H22A H 0.1176 0.3169 -0.1459 0.277 Uiso 0.35 1 calc R U P B 1
H22B H 0.1675 0.2815 -0.1567 0.277 Uiso 0.35 1 calc R U P B 1
H22C H 0.1736 0.3395 -0.1280 0.277 Uiso 0.35 1 calc R U P B 1
N1A N 0.1426(10) 0.2726(9) 0.0338(16) 0.070(5) Uiso 0.45 1 d D . P B 2
C21A C 0.1602(14) 0.2858(13) -0.0185(17) 0.085(8) Uiso 0.45 1 d D . P B 2
C22A C 0.1761(14) 0.3062(14) -0.0973(17) 0.093(8) Uiso 0.45 1 d D . P B 2
H22D H 0.1932 0.2786 -0.1251 0.140 Uiso 0.45 1 calc R U P B 2
H22E H 0.1997 0.3354 -0.0917 0.140 Uiso 0.45 1 calc R U P B 2
H22F H 0.1453 0.3173 -0.1243 0.140 Uiso 0.45 1 calc R U P B 2
N1B N 0.1547(14) 0.2613(14) 0.064(2) 0.051(8) Uiso 0.2 1 d D . P B 3
C21B C 0.179(2) 0.272(2) 0.016(3) 0.065(12) Uiso 0.2 1 d D . P B 3
C22B C 0.231(6) 0.249(11) -0.008(15) 0.28(14) Uiso 0.2 1 d D . P B 3
H22G H 0.2380 0.2184 0.0228 0.416 Uiso 0.2 1 calc R U P B 3
H22J H 0.2581 0.2745 -0.0001 0.416 Uiso 0.2 1 calc R U P B 3
H22H H 0.2295 0.2391 -0.0602 0.416 Uiso 0.2 1 calc R U P B 3
N2 N -0.0802(6) 0.0282(8) 0.2117(6) 0.118(5) Uani 1 1 d . . . . .
N3 N 0.262(4) 0.235(4) -0.019(5) 0.14(3) Uiso 0.2 1 d D . P C 1
C25 C 0.255(3) 0.209(3) 0.029(4) 0.085(16) Uiso 0.2 1 d D . P C 1
C26 C 0.257(5) 0.172(4) 0.095(5) 0.13(3) Uiso 0.2 1 d D . P C 1
H26D H 0.2927 0.1684 0.1125 0.194 Uiso 0.2 1 calc R U P C 1
H26E H 0.2445 0.1377 0.0794 0.194 Uiso 0.2 1 calc R U P C 1
H26F H 0.2355 0.1845 0.1359 0.194 Uiso 0.2 1 calc R U P C 1
N3A N 0.281(6) 0.219(5) 0.041(8) 0.10(3) Uiso 0.1 1 d D . P D 2
C25A C 0.268(5) 0.187(4) 0.075(7) 0.08(3) Uiso 0.1 1 d D . P D 2
C26A C 0.274(5) 0.145(5) 0.135(7) 0.09(3) Uiso 0.1 1 d D . P D 2
H26A H 0.3108 0.1347 0.1379 0.129 Uiso 0.1 1 calc R U P D 2
H26B H 0.2536 0.1148 0.1213 0.129 Uiso 0.1 1 calc R U P D 2
H26C H 0.2631 0.1584 0.1828 0.129 Uiso 0.1 1 calc R U P D 2
Cl1A Cl 0.2756(5) 0.0711(4) 0.3150(8) 0.044(2) Uiso 0.171 1 d . . P E 1
Cl1B Cl 0.2896(5) 0.0797(5) 0.2850(9) 0.040(2) Uiso 0.135 1 d . . P F 2
Cl1C Cl 0.2624(10) 0.0593(11) 0.3516(18) 0.039(5) Uiso 0.063 1 d . . P G 3
Cl1D Cl 0.2500 0.0381(18) 0.3750 0.039(8) Uiso 0.054 2 d S . P H 4
Cl1E Cl 0.3006(12) 0.0979(13) 0.252(2) 0.027(6) Uiso 0.04 1 d . . P I 5
Cl1F Cl 0.3169(10) 0.1118(10) 0.2169(15) 0.039(5) Uiso 0.064 1 d . . P J 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1B 1.83(3) 14_454 yes
Cu1 N1B 1.83(3) . yes
Cu1 N1A 2.07(2) . yes
Cu1 N1A 2.07(2) 14_454 yes
Cu1 P1 2.243(3) 14_454 yes
Cu1 P1 2.243(3) . yes
Cu1 N1 2.36(4) . yes
Cu1 N1 2.36(4) 14_454 yes
Cu2 N2 1.956(11) . yes
Cu2 P2A 2.027(10) 2 yes
Cu2 P2 2.195(6) . yes
Cu2 P3 2.277(4) 4 yes
Cu2 P3A 2.317(6) 4 yes
Cu2 P2 2.472(6) 2 yes
Cu2 Cu2 2.554(3) 2 yes
Cu2 P2A 2.611(10) . yes
P1 C1 1.718(14) . yes
P1 C92 1.723(12) . yes
P2 C1 1.771(12) . yes
P2 P3 2.079(5) . yes
P2 Cu2 2.472(6) 2 yes
P3 C92 1.730(14) . ?
P3 Cu2 2.277(4) 3 yes
P2A C1 1.860(14) . ?
P2A Cu2 2.027(10) 2 yes
P2A P3A 2.083(11) . ?
P3A C92 1.811(17) . ?
P3A Cu2 2.317(6) 3 yes
C1 C2 1.475(14) . ?
C2 C3 1.38(2) . ?
C2 C7 1.41(2) . ?
C3 C4 1.39(2) . ?
C3 C8 1.52(3) . ?
C4 C5 1.41(3) . ?
C5 C6 1.32(3) . ?
C5 C9 1.53(3) . ?
C6 C7 1.41(2) . ?
C7 C10 1.46(2) . ?
C11 C16 1.29(3) . ?
C11 C12 1.46(3) . ?
C11 C92 1.520(19) . ?
C12 C17 1.39(3) . ?
C12 C13 1.40(2) . ?
C13 C14 1.30(2) . ?
C14 C15 1.48(4) . ?
C14 C18 1.51(3) . ?
C15 C16 1.35(3) . ?
C16 C19 1.42(5) . ?
C23 N2 1.109(19) . ?
C23 C24 1.47(2) . ?
N1 C21 1.10(3) . ?
C21 C22 1.54(3) . ?
N1A C21A 1.10(2) . ?
C21A C22A 1.57(2) . ?
N1B C21B 1.10(3) . ?
C21B C22B 1.54(3) . ?
N3 C25 1.10(3) . ?
C25 C26 1.54(3) . ?
N3A C25A 1.09(3) . ?
C25A C26A 1.54(3) . ?
Cl1C Cl1C 1.06(7) 5 ?

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
N1B Cu1 N1B 77(3) 14_454 . ?
N1A Cu1 N1A 114.5(18) . 14_454 ?
N1B Cu1 P1 108.0(12) 14_454 14_454 ?
N1B Cu1 P1 112.6(12) . 14_454 ?
N1A Cu1 P1 103.2(7) . 14_454 ?
N1A Cu1 P1 104.5(7) 14_454 14_454 ?
N1B Cu1 P1 112.6(12) 14_454 . ?
N1B Cu1 P1 108.0(12) . . ?
N1A Cu1 P1 104.5(7) . . ?
N1A Cu1 P1 103.2(7) 14_454 . ?
P1 Cu1 P1 127.5(2) 14_454 . ?
P1 Cu1 N1 99.0(10) 14_454 . ?
P1 Cu1 N1 97.4(10) . . ?
P1 Cu1 N1 97.4(10) 14_454 14_454 ?
P1 Cu1 N1 99.0(10) . 14_454 ?
N1 Cu1 N1 142(2) . 14_454 ?
N2 Cu2 P2A 110.7(6) . 2 ?
N2 Cu2 P2 110.3(6) . . ?
N2 Cu2 P3 116.5(5) . 4 ?
P2 Cu2 P3 105.4(2) . 4 ?
N2 Cu2 P3A 115.7(5) . 4 ?
P2A Cu2 P3A 107.7(3) 2 4 ?
N2 Cu2 P2 115.8(6) . 2 ?
P2 Cu2 P2 111.09(14) . 2 ?
P3 Cu2 P2 96.7(2) 4 2 ?
N2 Cu2 Cu2 118.4(4) . 2 ?
P2A Cu2 Cu2 68.4(3) 2 2 ?
P2 Cu2 Cu2 62.19(19) . 2 ?
P3 Cu2 Cu2 124.48(11) 4 2 ?
P3A Cu2 Cu2 122.98(18) 4 2 ?
P2 Cu2 Cu2 51.77(16) 2 2 ?
N2 Cu2 P2A 116.1(6) . . ?
P2A Cu2 P2A 111.4(3) 2 . ?
P3A Cu2 P2A 94.1(3) 4 . ?
Cu2 Cu2 P2A 46.2(2) 2 . ?
C1 P1 C92 103.3(6) . . ?
C1 P1 Cu1 127.9(4) . . ?
C92 P1 Cu1 127.8(5) . . ?
C1 P2 P3 100.5(5) . . ?
C1 P2 Cu2 139.4(5) . . ?
P3 P2 Cu2 114.0(3) . . ?
C1 P2 Cu2 119.0(5) . 2 ?
P3 P2 Cu2 114.0(3) . 2 ?
Cu2 P2 Cu2 66.04(14) . 2 ?
C92 P3 P2 99.8(5) . . ?
C92 P3 Cu2 128.3(5) . 3 ?
P2 P3 Cu2 125.6(2) . 3 ?
C1 P2A Cu2 141.9(6) . 2 ?
C1 P2A P3A 99.2(6) . . ?
Cu2 P2A P3A 117.1(5) 2 . ?
C1 P2A Cu2 111.7(6) . . ?
Cu2 P2A Cu2 65.4(3) 2 . ?
P3A P2A Cu2 113.6(4) . . ?
C92 P3A P2A 100.0(5) . . ?
C92 P3A Cu2 121.7(6) . 3 ?
P2A P3A Cu2 123.6(4) . 3 ?
C2 C1 P1 124.7(10) . . ?
C2 C1 P2 117.7(11) . . ?
P1 C1 P2 116.4(6) . . ?
C2 C1 P2A 116.9(10) . . ?
P1 C1 P2A 116.7(6) . . ?
C3 C2 C7 120.1(12) . . ?
C3 C2 C1 120.2(13) . . ?
C7 C2 C1 119.5(12) . . ?
C2 C3 C4 117.9(14) . . ?
C2 C3 C8 120.3(15) . . ?
C4 C3 C8 121.7(15) . . ?
C3 C4 C5 123.9(14) . . ?
C6 C5 C4 115.3(16) . . ?
C6 C5 C9 125(2) . . ?
C4 C5 C9 119(2) . . ?
C5 C6 C7 125.4(17) . . ?
C2 C7 C6 117.3(14) . . ?
C2 C7 C10 123.1(13) . . ?
C6 C7 C10 119.5(16) . . ?
C16 C11 C12 120.2(17) . . ?
C16 C11 C92 123(2) . . ?
C12 C11 C92 117(2) . . ?
C17 C12 C13 126(2) . . ?
C17 C12 C11 120.1(18) . . ?
C13 C12 C11 114(2) . . ?
C14 C13 C12 127(2) . . ?
C13 C14 C15 115.2(19) . . ?
C13 C14 C18 123(3) . . ?
C15 C14 C18 122(3) . . ?
C16 C15 C14 119(3) . . ?
C11 C16 C15 124(2) . . ?
C11 C16 C19 119.2(19) . . ?
C15 C16 C19 117(2) . . ?
N2 C23 C24 174(3) . . ?
C11 C92 P1 125.4(10) . . ?
C11 C92 P3 115.7(9) . . ?
P1 C92 P3 118.2(8) . . ?
C11 C92 P3A 112.6(11) . . ?
P1 C92 P3A 117.1(8) . . ?
C21 N1 Cu1 173(4) . . ?
N1 C21 C22 159(6) . . ?
C21A N1A Cu1 172(3) . . ?
N1A C21A C22A 171(4) . . ?
C21B N1B Cu1 162(5) . . ?
N1B C21B C22B 128(10) . . ?
C23 N2 Cu2 176(2) . . ?
N3 C25 C26 168(10) . . ?
N3A C25A C26A 154(10) . . ?

_refine_diff_density_max         1.856
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.205

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_j
_database_code_depnum_ccdc_archive 'CCDC 1056477'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_Structural     
'K(dme)[Cu4 Cl4 (Me C N)4 (P3 C2 Mes2) (Cu Cl) (Me C N)0.5]*0.75dme*1.5MeCN'
_chemical_formula_sum            'C39 H57.50 Cl5 Cu5 K N6 O3.50 P3'
_chemical_formula_weight         1293.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5753(3)
_cell_length_b                   26.0211(6)
_cell_length_c                   15.6295(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.061(2)
_cell_angle_gamma                90
_cell_volume                     5479.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5046
_cell_measurement_theta_min      3.6710
_cell_measurement_theta_max      72.6950

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             2622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1071
_exptl_crystal_size_mid          0.0501
_exptl_crystal_size_min          0.0420
_exptl_absorpt_coefficient_mu    6.223
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            20040
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.694
_diffrn_reflns_theta_max         73.690
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10599
_reflns_number_gt                6315
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0511P)²]
 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         10599
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_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
Cu1 Cu 1.02084(5) 0.19394(3) 0.10549(4) 0.02828(15) Uani 1 1 d . . . . .
Cu2 Cu 0.83795(5) 0.19659(3) 0.04341(4) 0.02774(15) Uani 1 1 d . . . . .
Cu3 Cu 1.09282(4) 0.20021(3) -0.11958(4) 0.02724(15) Uani 1 1 d . . . . .
Cu4 Cu 0.90980(5) 0.19833(3) -0.17937(4) 0.02751(15) Uani 1 1 d . . . . .
Cl1 Cl 1.12781(8) 0.15617(4) 0.01434(7) 0.0293(2) Uani 1 1 d . . . . .
Cl2 Cl 0.90570(8) 0.12629(4) 0.12717(7) 0.0319(2) Uani 1 1 d . . . . .
Cl3 Cl 0.79648(8) 0.16042(4) -0.09575(7) 0.0297(2) Uani 1 1 d . . . . .
Cl4 Cl 1.02692(8) 0.13280(4) -0.21138(7) 0.0306(2) Uani 1 1 d . . . . .
Cu5A Cu 0.9786(10) 0.4491(4) -0.0055(5) 0.088(3) Uani 0.35 1 d . . P . .
Cl5A Cl 0.8577(2) 0.51146(12) 0.0087(3) 0.0606(9) Uani 0.5 1 d . . P A .
Cu5B Cu 0.9771(4) 0.45202(16) -0.0362(2) 0.0489(7) Uani 0.65 1 d . . P . .
Cl5B Cl 0.8839(2) 0.51702(11) -0.0461(2) 0.0495(7) Uani 0.5 1 d . . P A .
N6A N 0.9747(9) 0.4823(5) -0.1599(8) 0.067(3) Uiso 0.5 1 d . . P A 2
C35A C 0.9801(11) 0.4961(6) -0.2322(10) 0.061(4) Uiso 0.5 1 d . . P A 2
C36A C 0.9665(14) 0.5117(7) -0.3210(12) 0.068(5) Uiso 0.5 1 d . . P A 2
H36A H 0.9575 0.4812 -0.3579 0.103 Uiso 0.5 1 calc R U P A 2
H36B H 1.0251 0.5308 -0.3341 0.103 Uiso 0.5 1 calc R U P A 2
H36C H 0.9077 0.5337 -0.3316 0.103 Uiso 0.5 1 calc R U P A 2
P1 P 0.96261(11) 0.36895(4) -0.02949(8) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.94854(8) 0.26156(4) 0.02911(7) 0.0242(2) Uani 1 1 d . . . . .
P3 P 0.98137(8) 0.26385(4) -0.09777(7) 0.0239(2) Uani 1 1 d . . . . .
C1 C 0.9423(3) 0.32681(17) 0.0514(3) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.9245(4) 0.34453(18) 0.1395(3) 0.0304(10) Uani 1 1 d . . . . .
C3 C 1.0042(3) 0.34773(19) 0.2067(3) 0.0320(10) Uani 1 1 d . . . . .
C4 C 0.9849(4) 0.3591(2) 0.2898(3) 0.0377(12) Uani 1 1 d . . . . .
H4 H 1.0387 0.3606 0.3348 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8896(4) 0.3682(2) 0.3093(3) 0.0413(12) Uani 1 1 d . . . . .
C6 C 0.8125(4) 0.3678(2) 0.2414(3) 0.0383(12) Uani 1 1 d . . . . .
H6 H 0.7471 0.3758 0.2528 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8289(3) 0.35612(19) 0.1580(3) 0.0331(10) Uani 1 1 d . . . . .
C8 C 1.1098(4) 0.3404(2) 0.1877(3) 0.0385(12) Uani 1 1 d . . . . .
H8A H 1.1165 0.3066 0.1616 0.058 Uiso 1 1 calc R U . . .
H8B H 1.1550 0.3428 0.2415 0.058 Uiso 1 1 calc R U . . .
H8C H 1.1264 0.3672 0.1478 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8691(5) 0.3785(3) 0.4002(4) 0.0584(17) Uani 1 1 d . . . . .
H9A H 0.7982 0.3734 0.4041 0.088 Uiso 1 1 calc R U . . .
H9B H 0.8875 0.4139 0.4160 0.088 Uiso 1 1 calc R U . . .
H9C H 0.9080 0.3547 0.4396 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7425(4) 0.3573(2) 0.0868(4) 0.0432(13) Uani 1 1 d . . . . .
H10A H 0.6801 0.3593 0.1122 0.065 Uiso 1 1 calc R U . . .
H10B H 0.7429 0.3260 0.0520 0.065 Uiso 1 1 calc R U . . .
H10C H 0.7485 0.3874 0.0500 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9861(3) 0.33001(18) -0.1137(3) 0.0282(10) Uani 1 1 d . . . . .
C12 C 1.0137(3) 0.35205(18) -0.1961(3) 0.0296(10) Uani 1 1 d . . . . .
C13 C 1.1138(3) 0.36526(18) -0.2012(3) 0.0307(10) Uani 1 1 d . . . . .
C14 C 1.1412(4) 0.3817(2) -0.2800(3) 0.0383(12) Uani 1 1 d . . . . .
H14 H 1.2090 0.3893 -0.2839 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0726(4) 0.3872(2) -0.3527(3) 0.0386(11) Uani 1 1 d . . . . .
C16 C 0.9735(4) 0.3769(2) -0.3444(3) 0.0357(11) Uani 1 1 d . . . . .
H16 H 0.9250 0.3823 -0.3928 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9429(3) 0.35918(18) -0.2680(3) 0.0313(10) Uani 1 1 d . . . . .
C18 C 1.1914(4) 0.3628(2) -0.1231(3) 0.0396(12) Uani 1 1 d . . . . .
H18A H 1.1881 0.3293 -0.0949 0.059 Uiso 1 1 calc R U . . .
H18B H 1.1790 0.3901 -0.0825 0.059 Uiso 1 1 calc R U . . .
H18C H 1.2575 0.3675 -0.1411 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1058(4) 0.4044(3) -0.4368(4) 0.0538(16) Uani 1 1 d . . . . .
H19A H 1.0783 0.3812 -0.4831 0.081 Uiso 1 1 calc R U . . .
H19B H 1.1784 0.4037 -0.4321 0.081 Uiso 1 1 calc R U . . .
H19C H 1.0821 0.4395 -0.4500 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8347(3) 0.3491(2) -0.2624(3) 0.0368(11) Uani 1 1 d . . . . .
H20A H 0.8117 0.3715 -0.2186 0.055 Uiso 1 1 calc R U . . .
H20B H 0.8258 0.3131 -0.2465 0.055 Uiso 1 1 calc R U . . .
H20C H 0.7961 0.3560 -0.3184 0.055 Uiso 1 1 calc R U . . .
C25 C 1.2810(3) 0.2474(2) -0.1825(3) 0.0323(10) Uani 1 1 d . . . . .
C26 C 1.3692(4) 0.2702(2) -0.2121(3) 0.0423(13) Uani 1 1 d . . . . .
H26A H 1.4126 0.2838 -0.1625 0.063 Uiso 1 1 calc R U . . .
H26B H 1.3492 0.2982 -0.2524 0.063 Uiso 1 1 calc R U . . .
H26C H 1.4048 0.2440 -0.2412 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8091(4) 0.2227(2) -0.3632(3) 0.0346(11) Uani 1 1 d . . . . .
C28 C 0.7695(5) 0.2343(3) -0.4507(3) 0.0575(17) Uani 1 1 d . . . . .
H28A H 0.7635 0.2716 -0.4581 0.086 Uiso 1 1 calc R U . . .
H28B H 0.7039 0.2184 -0.4637 0.086 Uiso 1 1 calc R U . . .
H28C H 0.8141 0.2207 -0.4900 0.086 Uiso 1 1 calc R U . . .
C29 C 0.8524(5) -0.0113(3) 0.0938(4) 0.0633(18) Uani 1 1 d . . . . .
H29A H 0.7915 -0.0306 0.0992 0.076 Uiso 1 1 calc R U . . .
H29B H 0.8436 0.0246 0.1108 0.076 Uiso 1 1 calc R U . . .
H29C H 0.9078 -0.0265 0.1314 0.076 Uiso 1 1 calc R U . . .
C30 C 0.7880(4) -0.0265(2) -0.0526(5) 0.0599(18) Uani 1 1 d . . . . .
H30A H 0.7357 -0.0002 -0.0511 0.072 Uiso 1 1 calc R U . . .
H30B H 0.7613 -0.0599 -0.0359 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8179(6) -0.0300(3) -0.1413(5) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.8626 -0.0599 -0.1425 0.087 Uiso 1 1 calc R U . B 1
H31B H 0.7574 -0.0375 -0.1815 0.087 Uiso 1 1 calc R U . B 1
N1 N 1.0927(3) 0.20532(17) 0.2214(3) 0.0338(9) Uani 1 1 d . . . . .
C21 C 1.1258(3) 0.2106(2) 0.2911(3) 0.0330(11) Uani 1 1 d . . . . .
C22 C 1.1680(4) 0.2179(3) 0.3798(3) 0.0476(14) Uani 1 1 d . . . . .
H22A H 1.1185 0.2089 0.4180 0.071 Uiso 1 1 calc R U . . .
H22B H 1.1878 0.2538 0.3889 0.071 Uiso 1 1 calc R U . . .
H22C H 1.2263 0.1957 0.3926 0.071 Uiso 1 1 calc R U . . .
N2 N 0.7171(3) 0.22024(17) 0.0882(3) 0.0349(9) Uani 1 1 d . . . . .
C23 C 0.6479(4) 0.2349(2) 0.1148(3) 0.0334(11) Uani 1 1 d . . . . .
C24 C 0.5585(4) 0.2533(2) 0.1470(3) 0.0397(12) Uani 1 1 d . . . . .
H24A H 0.5729 0.2856 0.1784 0.060 Uiso 1 1 calc R U . . .
H24B H 0.5354 0.2277 0.1859 0.060 Uiso 1 1 calc R U . . .
H24C H 0.5067 0.2592 0.0985 0.060 Uiso 1 1 calc R U . . .
N3 N 1.2124(3) 0.22964(17) -0.1590(3) 0.0324(9) Uani 1 1 d . . . . .
N4 N 0.8428(3) 0.21389(16) -0.2951(2) 0.0318(9) Uani 1 1 d . . . . .
K1 K 0.95755(8) 0.07863(4) -0.04660(7) 0.0340(2) Uani 1 1 d . . . . .
O1 O 0.8732(3) -0.01300(15) 0.0062(3) 0.0492(9) Uani 1 1 d . . . . .
O2A O 0.8659(7) 0.0133(4) -0.1747(6) 0.053(2) Uani 0.6 1 d . . P C 1
C32A C 0.7880(10) 0.0454(5) -0.2257(9) 0.063(3) Uiso 0.6 1 d . . P C 1
H32A H 0.7702 0.0299 -0.2827 0.095 Uiso 0.6 1 calc R U P C 1
H32B H 0.8138 0.0801 -0.2325 0.095 Uiso 0.6 1 calc R U P C 1
H32C H 0.7290 0.0471 -0.1954 0.095 Uiso 0.6 1 calc R U P C 1
O2B O 0.8188(12) 0.0259(5) -0.1556(9) 0.063(4) Uani 0.4 1 d . . P C 2
C32B C 0.8179(14) 0.0385(7) -0.2438(11) 0.055(4) Uiso 0.4 1 d . . P C 2
H32D H 0.7559 0.0264 -0.2763 0.082 Uiso 0.4 1 calc R U P C 2
H32E H 0.8743 0.0220 -0.2663 0.082 Uiso 0.4 1 calc R U P C 2
H32F H 0.8228 0.0759 -0.2500 0.082 Uiso 0.4 1 calc R U P C 2
N6 N 0.9615(11) 0.5108(5) -0.3959(9) 0.084(4) Uiso 0.5 1 d . . P D 1
C35 C 0.9990(12) 0.5099(6) -0.3198(10) 0.051(4) Uiso 0.5 1 d . . P D 1
C36 C 1.0261(14) 0.5079(7) -0.2294(11) 0.080(5) Uiso 0.5 1 d . . P D 1
H36D H 0.9754 0.5252 -0.2004 0.120 Uiso 0.5 1 calc R U P D 1
H36E H 1.0901 0.5251 -0.2146 0.120 Uiso 0.5 1 calc R U P D 1
H36F H 1.0316 0.4719 -0.2108 0.120 Uiso 0.5 1 calc R U P D 1
C53 C 0.3531(18) 0.5657(10) 0.1069(16) 0.081(7) Uiso 0.5 1 d . . P E 1
H53A H 0.3061 0.5495 0.0623 0.121 Uiso 0.5 1 calc R U P E 1
H53B H 0.3678 0.6007 0.0889 0.121 Uiso 0.5 1 calc R U P E 1
H53C H 0.3238 0.5670 0.1612 0.121 Uiso 0.5 1 calc R U P E 1
O3 O 0.4392(6) 0.5376(3) 0.1185(5) 0.0502(19) Uiso 0.5 1 d . . P E 1
C52 C 0.5045(10) 0.5607(5) 0.1823(8) 0.046(3) Uiso 0.5 1 d . . P E 1
H52A H 0.4734 0.5643 0.2361 0.056 Uiso 0.5 1 calc R U P E 1
H52B H 0.5235 0.5953 0.1636 0.056 Uiso 0.5 1 calc R U P E 1
C51 C 0.5991(10) 0.5246(5) 0.1978(9) 0.057(3) Uiso 0.5 1 d . . P E 1
H51A H 0.6415 0.5355 0.2508 0.068 Uiso 0.5 1 calc R U P E 1
H51B H 0.5778 0.4887 0.2060 0.068 Uiso 0.5 1 calc R U P E 1
O4 O 0.6516(8) 0.5269(4) 0.1302(7) 0.065(2) Uiso 0.5 1 d . . P E 1
C50 C 0.7368(12) 0.4985(6) 0.1469(10) 0.076(4) Uiso 0.5 1 d . . P E 1
H50A H 0.7740 0.5000 0.0971 0.114 Uiso 0.5 1 calc R U P E 1
H50B H 0.7198 0.4627 0.1580 0.114 Uiso 0.5 1 calc R U P E 1
H50C H 0.7776 0.5126 0.1977 0.114 Uiso 0.5 1 calc R U P E 1
C53A C 0.332(3) 0.5566(14) 0.106(2) 0.052(9) Uiso 0.25 1 d . . P F 2
H53D H 0.2908 0.5512 0.0501 0.078 Uiso 0.25 1 calc R U P F 2
H53E H 0.2970 0.5797 0.1414 0.078 Uiso 0.25 1 calc R U P F 2
H53F H 0.3438 0.5236 0.1350 0.078 Uiso 0.25 1 calc R U P F 2
O3A O 0.412(2) 0.5762(11) 0.0930(18) 0.100(8) Uiso 0.25 1 d . . P F 2
C52A C 0.471(2) 0.5873(12) 0.1656(19) 0.063(7) Uiso 0.25 1 d . . P F 2
H52C H 0.4304 0.5921 0.2135 0.075 Uiso 0.25 1 calc R U P F 2
H52D H 0.5077 0.6196 0.1583 0.075 Uiso 0.25 1 calc R U P F 2
C51A C 0.542(2) 0.5440(12) 0.1859(19) 0.059(7) Uiso 0.25 1 d . . P F 2
H51C H 0.5915 0.5548 0.2347 0.071 Uiso 0.25 1 calc R U P F 2
H51D H 0.5052 0.5146 0.2060 0.071 Uiso 0.25 1 calc R U P F 2
O4A O 0.590(2) 0.5281(11) 0.1248(18) 0.097(8) Uiso 0.25 1 d . . P F 2
C50A C 0.657(2) 0.4923(12) 0.155(2) 0.068(7) Uiso 0.25 1 d . . P F 2
H50D H 0.6959 0.4818 0.1098 0.102 Uiso 0.25 1 calc R U P F 2
H50E H 0.6220 0.4624 0.1751 0.102 Uiso 0.25 1 calc R U P F 2
H50F H 0.7010 0.5066 0.2039 0.102 Uiso 0.25 1 calc R U P F 2
N5 N 0.4651(4) 0.3340(2) -0.0180(4) 0.0654(15) Uani 1 1 d . . . . .
C33 C 0.4490(6) 0.3714(3) 0.0165(4) 0.0635(18) Uani 1 1 d . . . . .
C34A C 0.4077(14) 0.4151(8) 0.0597(13) 0.066(5) Uiso 0.42 1 d . . P G 1
H34A H 0.3483 0.4278 0.0240 0.099 Uiso 0.42 1 calc R U P G 1
H34B H 0.4572 0.4426 0.0682 0.099 Uiso 0.42 1 calc R U P G 1
H34C H 0.3899 0.4040 0.1158 0.099 Uiso 0.42 1 calc R U P G 1
C34B C 0.4513(11) 0.4223(6) 0.0578(10) 0.071(4) Uiso 0.58 1 d . . P G 2
H34D H 0.5046 0.4232 0.1061 0.106 Uiso 0.58 1 calc R U P G 2
H34E H 0.3875 0.4289 0.0791 0.106 Uiso 0.58 1 calc R U P G 2
H34F H 0.4633 0.4488 0.0156 0.106 Uiso 0.58 1 calc R U P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.972(4) . ?
Cu1 P2 2.2795(13) . ?
Cu1 Cl1 2.3692(13) . ?
Cu1 Cl2 2.4056(13) . ?
Cu1 Cu2 2.5530(9) . ?
Cu1 K1 3.8588(12) . ?
Cu2 N2 1.960(4) . ?
Cu2 P2 2.2900(13) . ?
Cu2 Cl2 2.3686(12) . ?
Cu2 Cl3 2.3733(12) . ?
Cu2 K1 3.8209(13) . ?
Cu3 N3 1.962(4) . ?
Cu3 P3 2.2964(13) . ?
Cu3 Cl4 2.3707(12) . ?
Cu3 Cl1 2.3823(12) . ?
Cu3 Cu4 2.5451(9) . ?
Cu3 K1 3.8984(12) . ?
Cu4 N4 1.964(4) . ?
Cu4 P3 2.2742(12) . ?
Cu4 Cl3 2.3541(13) . ?
Cu4 Cl4 2.4251(13) . ?
Cu4 K1 3.7546(12) . ?
Cl1 K1 3.1272(15) . ?
Cl2 K1 3.1434(16) . ?
Cl3 K1 3.0804(15) . ?
Cl4 K1 3.1785(16) . ?
Cu5A P1 2.125(10) . ?
Cu5A Cl5B 2.132(13) 3_765 ?
Cu5A Cl5B 2.231(11) . ?
Cu5A Cl5A 2.338(12) . ?
Cu5A Cl5A 2.455(12) 3_765 ?
Cu5A Cu5B 2.704(6) 3_765 ?
Cu5A Cu5A 2.71(2) 3_765 ?
Cl5A Cl5B 0.977(5) . ?
Cl5A Cu5B 2.407(5) . ?
Cl5A Cu5B 2.425(6) 3_765 ?
Cl5A Cu5A 2.455(12) 3_765 ?
Cu5B N6A 2.084(13) . ?
Cu5B Cl5B 2.107(6) . ?
Cu5B P1 2.174(4) . ?
Cu5B Cl5B 2.296(6) 3_765 ?
Cu5B Cl5A 2.425(6) 3_765 ?
Cu5B Cu5A 2.704(6) 3_765 ?
Cu5B Cu5B 2.780(9) 3_765 ?
Cl5B Cu5A 2.132(13) 3_765 ?
Cl5B Cu5B 2.296(6) 3_765 ?
N6A C35A 1.196(18) . ?
C35A C36A 1.44(2) . ?
P1 C1 1.721(5) . ?
P1 C11 1.721(5) . ?
P2 C1 1.737(5) . ?
P2 P3 2.0862(14) . ?
P3 C11 1.742(5) . ?
C1 C2 1.500(6) . ?
C2 C7 1.397(7) . ?
C2 C3 1.415(7) . ?
C3 C4 1.388(7) . ?
C3 C8 1.511(7) . ?
C4 C5 1.386(7) . ?
C5 C6 1.396(7) . ?
C5 C9 1.504(7) . ?
C6 C7 1.384(7) . ?
C7 C10 1.516(7) . ?
C11 C12 1.500(7) . ?
C12 C17 1.399(7) . ?
C12 C13 1.413(7) . ?
C13 C14 1.396(7) . ?
C13 C18 1.513(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.394(7) . ?
C15 C19 1.510(7) . ?
C16 C17 1.390(7) . ?
C17 C20 1.505(7) . ?
C25 N3 1.140(6) . ?
C25 C26 1.461(7) . ?
C27 N4 1.129(6) . ?
C27 C28 1.439(7) . ?
C29 O1 1.433(7) . ?
C29 K1 3.278(7) 3_755 ?
C30 O1 1.429(7) . ?
C30 C31 1.494(10) . ?
C31 O2A 1.431(12) . ?
C31 O2B 1.471(15) . ?
N1 C21 1.135(6) . ?
C21 C22 1.445(7) . ?
N2 C23 1.137(6) . ?
C23 C24 1.453(7) . ?
K1 O2B 2.747(14) . ?
K1 O2A 2.799(9) . ?
K1 O1 2.812(4) . ?
K1 O1 2.870(4) 3_755 ?
K1 C29 3.278(7) 3_755 ?
O1 K1 2.870(4) 3_755 ?
O2A C32A 1.498(16) . ?
O2B C32B 1.42(2) . ?
N6 C35 1.24(2) . ?
C35 C36 1.42(2) . ?
C53 O3 1.37(2) . ?
O3 C52 1.388(14) . ?
C52 C51 1.585(17) . ?
C51 O4 1.346(17) . ?
O4 C50 1.371(18) . ?
C53A O3A 1.25(5) . ?
O3A C52A 1.34(4) . ?
C52A C51A 1.49(4) . ?
C51A O4A 1.29(4) . ?
O4A C50A 1.34(4) . ?
N5 C33 1.145(9) . ?
C33 C34A 1.47(2) . ?
C33 C34B 1.473(16) . ?

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 P2 119.86(13) . . ?
N1 Cu1 Cl1 110.15(12) . . ?
P2 Cu1 Cl1 105.16(5) . . ?
N1 Cu1 Cl2 103.70(13) . . ?
P2 Cu1 Cl2 113.16(5) . . ?
Cl1 Cu1 Cl2 103.77(5) . . ?
N1 Cu1 Cu2 133.88(12) . . ?
P2 Cu1 Cu2 56.23(3) . . ?
Cl1 Cu1 Cu2 114.96(4) . . ?
Cl2 Cu1 Cu2 56.97(3) . . ?
N1 Cu1 K1 136.92(13) . . ?
P2 Cu1 K1 103.22(4) . . ?
Cl1 Cu1 K1 54.09(3) . . ?
Cl2 Cu1 K1 54.44(4) . . ?
Cu2 Cu1 K1 69.78(3) . . ?
N2 Cu2 P2 112.99(13) . . ?
N2 Cu2 Cl2 109.29(13) . . ?
P2 Cu2 Cl2 114.17(5) . . ?
N2 Cu2 Cl3 109.70(12) . . ?
P2 Cu2 Cl3 106.73(5) . . ?
Cl2 Cu2 Cl3 103.45(5) . . ?
N2 Cu2 Cu1 133.65(12) . . ?
P2 Cu2 Cu1 55.84(3) . . ?
Cl2 Cu2 Cu1 58.38(3) . . ?
Cl3 Cu2 Cu1 116.59(4) . . ?
N2 Cu2 K1 142.74(13) . . ?
P2 Cu2 K1 104.11(4) . . ?
Cl2 Cu2 K1 55.21(4) . . ?
Cl3 Cu2 K1 53.68(3) . . ?
Cu1 Cu2 K1 71.39(3) . . ?
N3 Cu3 P3 110.55(13) . . ?
N3 Cu3 Cl4 111.33(12) . . ?
P3 Cu3 Cl4 114.64(5) . . ?
N3 Cu3 Cl1 112.38(12) . . ?
P3 Cu3 Cl1 106.28(5) . . ?
Cl4 Cu3 Cl1 101.27(5) . . ?
N3 Cu3 Cu4 134.45(12) . . ?
P3 Cu3 Cu4 55.75(3) . . ?
Cl4 Cu3 Cu4 58.99(3) . . ?
Cl1 Cu3 Cu4 113.17(4) . . ?
N3 Cu3 K1 147.83(13) . . ?
P3 Cu3 K1 101.49(4) . . ?
Cl4 Cu3 K1 54.57(3) . . ?
Cl1 Cu3 K1 53.33(3) . . ?
Cu4 Cu3 K1 67.55(3) . . ?
N4 Cu4 P3 118.64(13) . . ?
N4 Cu4 Cl3 109.72(12) . . ?
P3 Cu4 Cl3 105.43(5) . . ?
N4 Cu4 Cl4 101.31(12) . . ?
P3 Cu4 Cl4 113.39(5) . . ?
Cl3 Cu4 Cl4 108.04(5) . . ?
N4 Cu4 Cu3 130.90(12) . . ?
P3 Cu4 Cu3 56.58(3) . . ?
Cl3 Cu4 Cu3 118.64(4) . . ?
Cl4 Cu4 Cu3 56.91(3) . . ?
N4 Cu4 K1 135.14(13) . . ?
P3 Cu4 K1 106.21(4) . . ?
Cl3 Cu4 K1 54.96(4) . . ?
Cl4 Cu4 K1 57.16(3) . . ?
Cu3 Cu4 K1 73.66(3) . . ?
Cu1 Cl1 Cu3 104.95(5) . . ?
Cu1 Cl1 K1 88.06(4) . . ?
Cu3 Cl1 K1 89.01(4) . . ?
Cu2 Cl2 Cu1 64.65(4) . . ?
Cu2 Cl2 K1 86.57(4) . . ?
Cu1 Cl2 K1 87.05(4) . . ?
Cu4 Cl3 Cu2 104.18(5) . . ?
Cu4 Cl3 K1 86.31(4) . . ?
Cu2 Cl3 K1 87.95(4) . . ?
Cu3 Cl4 Cu4 64.09(4) . . ?
Cu3 Cl4 K1 88.00(4) . . ?
Cu4 Cl4 K1 82.97(4) . . ?
P1 Cu5A Cl5B 122.5(6) . 3_765 ?
P1 Cu5A Cl5B 133.2(6) . . ?
Cl5B Cu5A Cl5B 103.1(4) 3_765 . ?
P1 Cu5A Cl5A 129.8(6) . . ?
Cl5B Cu5A Cl5A 105.6(4) 3_765 . ?
Cl5B Cu5A Cl5A 24.55(17) . . ?
P1 Cu5A Cl5A 118.7(5) . 3_765 ?
Cl5B Cu5A Cl5A 23.26(17) 3_765 3_765 ?
Cl5B Cu5A Cl5A 98.9(4) . 3_765 ?
Cl5A Cu5A Cl5A 111.1(4) . 3_765 ?
P1 Cu5A Cu5B 172.4(5) . 3_765 ?
Cl5B Cu5A Cu5B 49.9(2) 3_765 3_765 ?
Cl5B Cu5A Cu5B 54.4(2) . 3_765 ?
Cl5A Cu5A Cu5B 56.9(2) . 3_765 ?
Cl5A Cu5A Cu5B 55.4(2) 3_765 3_765 ?
P1 Cu5A Cu5A 170.3(7) . 3_765 ?
Cl5B Cu5A Cu5A 53.2(4) 3_765 3_765 ?
Cl5B Cu5A Cu5A 49.9(4) . 3_765 ?
Cl5A Cu5A Cu5A 57.6(4) . 3_765 ?
Cl5A Cu5A Cu5A 53.5(4) 3_765 3_765 ?
Cu5B Cu5A Cu5A 10.2(2) 3_765 3_765 ?
Cl5B Cl5A Cu5A 71.6(3) . . ?
Cl5B Cl5A Cu5B 60.6(3) . . ?
Cu5A Cl5A Cu5B 11.6(2) . . ?
Cl5B Cl5A Cu5B 70.7(3) . 3_765 ?
Cu5A Cl5A Cu5B 69.2(3) . 3_765 ?
Cu5B Cl5A Cu5B 70.3(2) . 3_765 ?
Cl5B Cl5A Cu5A 59.5(3) . 3_765 ?
Cu5A Cl5A Cu5A 68.9(4) . 3_765 ?
Cu5B Cl5A Cu5A 67.6(3) . 3_765 ?
Cu5B Cl5A Cu5A 11.4(2) 3_765 3_765 ?
N6A Cu5B Cl5B 71.8(4) . . ?
N6A Cu5B P1 115.4(4) . . ?
Cl5B Cu5B P1 138.1(3) . . ?
N6A Cu5B Cl5B 107.8(4) . 3_765 ?
Cl5B Cu5B Cl5B 101.8(2) . 3_765 ?
P1 Cu5B Cl5B 113.3(2) . 3_765 ?
N6A Cu5B Cl5A 95.4(4) . . ?
Cl5B Cu5B Cl5A 23.83(13) . . ?
P1 Cu5B Cl5A 123.8(2) . . ?
Cl5B Cu5B Cl5A 98.50(19) 3_765 . ?
N6A Cu5B Cl5A 85.7(4) . 3_765 ?
Cl5B Cu5B Cl5A 103.5(2) . 3_765 ?
P1 Cu5B Cl5A 117.9(2) . 3_765 ?
Cl5B Cu5B Cl5A 23.68(13) 3_765 3_765 ?
Cl5A Cu5B Cl5A 109.7(2) . 3_765 ?
N6A Cu5B Cu5A 80.9(4) . 3_765 ?
Cl5B Cu5B Cu5A 50.8(3) . 3_765 ?
P1 Cu5B Cu5A 162.37(16) . 3_765 ?
Cl5B Cu5B Cu5A 52.2(2) 3_765 3_765 ?
Cl5A Cu5B Cu5A 57.0(3) . 3_765 ?
Cl5A Cu5B Cu5A 53.9(3) 3_765 3_765 ?
N6A Cu5B Cu5B 90.9(4) . 3_765 ?
Cl5B Cu5B Cu5B 53.92(17) . 3_765 ?
P1 Cu5B Cu5B 152.9(3) . 3_765 ?
Cl5B Cu5B Cu5B 47.88(19) 3_765 3_765 ?
Cl5A Cu5B Cu5B 55.18(17) . 3_765 ?
Cl5A Cu5B Cu5B 54.6(2) 3_765 3_765 ?
Cu5A Cu5B Cu5B 10.0(2) 3_765 3_765 ?
Cl5A Cl5B Cu5B 95.6(3) . . ?
Cl5A Cl5B Cu5A 97.2(4) . 3_765 ?
Cu5B Cl5B Cu5A 79.3(3) . 3_765 ?
Cl5A Cl5B Cu5A 83.8(3) . . ?
Cu5B Cl5B Cu5A 12.4(3) . . ?
Cu5A Cl5B Cu5A 76.9(4) 3_765 . ?
Cl5A Cl5B Cu5B 85.6(3) . 3_765 ?
Cu5B Cl5B Cu5B 78.2(2) . 3_765 ?
Cu5A Cl5B Cu5B 11.8(2) 3_765 3_765 ?
Cu5A Cl5B Cu5B 73.3(3) . 3_765 ?
C35A N6A Cu5B 173.6(13) . . ?
N6A C35A C36A 169.1(17) . . ?
C1 P1 C11 104.3(2) . . ?
C1 P1 Cu5A 121.2(3) . . ?
C11 P1 Cu5A 133.5(3) . . ?
C1 P1 Cu5B 133.85(19) . . ?
C11 P1 Cu5B 121.46(18) . . ?
Cu5A P1 Cu5B 12.9(3) . . ?
C1 P2 P3 100.59(16) . . ?
C1 P2 Cu1 132.67(15) . . ?
P3 P2 Cu1 113.04(6) . . ?
C1 P2 Cu2 130.80(16) . . ?
P3 P2 Cu2 109.46(6) . . ?
Cu1 P2 Cu2 67.93(4) . . ?
C11 P3 P2 100.35(17) . . ?
C11 P3 Cu4 132.97(16) . . ?
P2 P3 Cu4 112.66(6) . . ?
C11 P3 Cu3 130.94(17) . . ?
P2 P3 Cu3 110.00(6) . . ?
Cu4 P3 Cu3 67.67(4) . . ?
C2 C1 P1 122.5(3) . . ?
C2 C1 P2 120.1(3) . . ?
P1 C1 P2 117.4(3) . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C8 120.2(4) . . ?
C2 C3 C8 120.3(4) . . ?
C5 C4 C3 122.1(5) . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C9 121.6(5) . . ?
C6 C5 C9 120.7(5) . . ?
C7 C6 C5 121.7(5) . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 C10 119.2(5) . . ?
C2 C7 C10 120.5(5) . . ?
C12 C11 P1 121.4(3) . . ?
C12 C11 P3 121.2(4) . . ?
P1 C11 P3 117.4(3) . . ?
C17 C12 C13 119.6(4) . . ?
C17 C12 C11 121.4(4) . . ?
C13 C12 C11 119.0(4) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C18 119.4(5) . . ?
C12 C13 C18 121.6(4) . . ?
C15 C14 C13 122.0(5) . . ?
C14 C15 C16 117.6(5) . . ?
C14 C15 C19 120.2(5) . . ?
C16 C15 C19 122.2(5) . . ?
C17 C16 C15 122.5(5) . . ?
C16 C17 C12 119.0(4) . . ?
C16 C17 C20 120.4(4) . . ?
C12 C17 C20 120.6(4) . . ?
N3 C25 C26 179.6(6) . . ?
N4 C27 C28 178.1(6) . . ?
O1 C29 K1 61.0(3) . 3_755 ?
O1 C30 C31 108.7(5) . . ?
O2A C31 C30 118.6(6) . . ?
O2B C31 C30 95.2(8) . . ?
C21 N1 Cu1 173.4(4) . . ?
N1 C21 C22 179.5(6) . . ?
C23 N2 Cu2 178.6(4) . . ?
N2 C23 C24 178.9(5) . . ?
C25 N3 Cu3 178.9(4) . . ?
C27 N4 Cu4 176.3(4) . . ?
O2B K1 O1 59.0(3) . . ?
O2A K1 O1 62.2(2) . . ?
O2B K1 O1 108.0(4) . 3_755 ?
O2A K1 O1 94.0(2) . 3_755 ?
O1 K1 O1 76.99(12) . 3_755 ?
O2B K1 Cl3 77.2(3) . . ?
O2A K1 Cl3 90.1(2) . . ?
O1 K1 Cl3 110.90(9) . . ?
O1 K1 Cl3 172.11(9) 3_755 . ?
O2B K1 Cl1 159.4(3) . . ?
O2A K1 Cl1 149.0(2) . . ?
O1 K1 Cl1 140.36(9) . . ?
O1 K1 Cl1 77.00(8) 3_755 . ?
Cl3 K1 Cl1 96.06(4) . . ?
O2B K1 Cl2 121.6(3) . . ?
O2A K1 Cl2 136.93(19) . . ?
O1 K1 Cl2 86.48(9) . . ?
O1 K1 Cl2 107.62(9) 3_755 . ?
Cl3 K1 Cl2 73.46(4) . . ?
Cl1 K1 Cl2 73.61(4) . . ?
O2B K1 Cl4 88.2(3) . . ?
O2A K1 Cl4 80.8(2) . . ?
O1 K1 Cl4 141.77(10) . . ?
O1 K1 Cl4 97.67(9) 3_755 . ?
Cl3 K1 Cl4 76.32(4) . . ?
Cl1 K1 Cl4 71.28(4) . . ?
Cl2 K1 Cl4 130.18(4) . . ?
O2B K1 C29 95.3(4) . 3_755 ?
O2A K1 C29 78.9(2) . 3_755 ?
O1 K1 C29 88.44(14) . 3_755 ?
O1 K1 C29 25.89(14) 3_755 3_755 ?
Cl3 K1 C29 150.19(12) . 3_755 ?
Cl1 K1 C29 80.85(13) . 3_755 ?
Cl2 K1 C29 132.20(13) . 3_755 ?
Cl4 K1 C29 74.63(12) . 3_755 ?
O2B K1 Cu4 90.7(3) . . ?
O2A K1 Cu4 94.4(2) . . ?
O1 K1 Cu4 144.74(8) . . ?
O1 K1 Cu4 133.98(9) 3_755 . ?
Cl3 K1 Cu4 38.73(3) . . ?
Cl1 K1 Cu4 72.78(3) . . ?
Cl2 K1 Cu4 96.22(3) . . ?
Cl4 K1 Cu4 39.87(3) . . ?
C29 K1 Cu4 113.98(12) 3_755 . ?
O2B K1 Cu2 109.9(4) . . ?
O2A K1 Cu2 125.42(19) . . ?
O1 K1 Cu2 111.49(9) . . ?
O1 K1 Cu2 139.62(9) 3_755 . ?
Cl3 K1 Cu2 38.37(2) . . ?
Cl1 K1 Cu2 72.61(3) . . ?
Cl2 K1 Cu2 38.23(2) . . ?
Cl4 K1 Cu2 97.10(3) . . ?
C29 K1 Cu2 153.44(13) 3_755 . ?
Cu4 K1 Cu2 58.98(2) . . ?
O2B K1 Cu1 148.7(4) . . ?
O2A K1 Cu1 163.5(2) . . ?
O1 K1 Cu1 123.12(9) . . ?
O1 K1 Cu1 102.44(9) 3_755 . ?
Cl3 K1 Cu1 73.37(3) . . ?
Cl1 K1 Cu1 37.85(3) . . ?
Cl2 K1 Cu1 38.50(3) . . ?
Cl4 K1 Cu1 95.08(3) . . ?
C29 K1 Cu1 115.65(13) 3_755 . ?
Cu4 K1 Cu1 72.88(2) . . ?
Cu2 K1 Cu1 38.830(17) . . ?
C30 O1 C29 112.5(5) . . ?
C30 O1 K1 110.3(3) . . ?
C29 O1 K1 112.9(4) . . ?
C30 O1 K1 123.9(3) . 3_755 ?
C29 O1 K1 93.1(3) . 3_755 ?
K1 O1 K1 103.01(12) . 3_755 ?
C31 O2A C32A 108.0(9) . . ?
C31 O2A K1 113.5(6) . . ?
C32A O2A K1 105.4(7) . . ?
C32B O2B C31 112.2(13) . . ?
C32B O2B K1 114.3(11) . . ?
C31 O2B K1 114.6(8) . . ?
N6 C35 C36 170.8(19) . . ?
C53 O3 C52 108.8(13) . . ?
O3 C52 C51 106.6(11) . . ?
O4 C51 C52 110.5(11) . . ?
C51 O4 C50 110.0(12) . . ?
C53A O3A C52A 113(3) . . ?
O3A C52A C51A 109(3) . . ?
O4A C51A C52A 117(3) . . ?
C51A O4A C50A 110(3) . . ?
N5 C33 C34A 168.3(11) . . ?
N5 C33 C34B 167.1(10) . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-2


# start Validation Reply Form
_vrf_PLAT308_j                   
;
PROBLEM: Single Bonded Metal Atom (Unusual !) ...........      >Cu5B Check 
RESPONSE: These Cu5a and Cu5b atoms are disordered and bonded to Cl5a and
          Cl5b. The distances are in normal range.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_j
_database_code_depnum_ccdc_archive 'CCDC 1056478'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Br5 Cu5 K N4 O P3, (C2 H3 N)1.3'
_chemical_formula_structural     
'K(thf)[(P3 C2 Mes2) (Cu (Me C N) Br)4 (Cu Br)] * 1.3 (Me C N)'
_chemical_formula_sum            'C34.60 H45.90 Br5 Cu5 K N5.30 O P3'
_chemical_formula_weight         1401.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.5159(3)
_cell_length_b                   25.8364(4)
_cell_length_c                   13.6766(2)
_cell_angle_alpha                90
_cell_angle_beta                 127.4050(10)
_cell_angle_gamma                90
_cell_volume                     5477.93(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19169
_cell_measurement_theta_min      3.3030
_cell_measurement_theta_max      73.3100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             2730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    8.160
_shelx_estimated_absorpt_T_min   0.544
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            34635
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.325
_diffrn_reflns_theta_max         73.791
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5576
_reflns_number_gt                4748
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_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)+(0.0803P)²+15.8016P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     307
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.109
_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
Cu1A Cu 0.4828(3) 0.45126(14) 0.4530(4) 0.0403(8) Uiso 0.2 1 d . . P A 1
Br1C Br 0.5698(5) 0.5000 0.4295(9) 0.0505(10) Uiso 0.16 2 d S . P A 1
Br1E Br 0.6019(5) 0.5000 0.4985(9) 0.0411(10) Uiso 0.14 2 d S . P A 1
Br1G Br 0.4407(12) 0.5000 0.2972(13) 0.035(3) Uiso 0.04 2 d S . P A 1
Br1B Br 0.4896(10) 0.5000 0.3077(12) 0.042(2) Uiso 0.06 2 d S . P A 1
Cu1B Cu 0.4802(3) 0.45095(15) 0.4960(7) 0.0519(11) Uiso 0.2 1 d . . P A 2
Br1A Br 0.5357(8) 0.5000 0.3673(12) 0.0699(18) Uiso 0.14 2 d S . P A 2
Br1F Br 0.6435(5) 0.5000 0.6260(10) 0.0493(16) Uiso 0.1 2 d S . P A 2
Br1K Br 0.4027(6) 0.5000 0.2985(7) 0.0591(15) Uiso 0.12 2 d S . P A 2
Cu1C Cu 0.5271(6) 0.4493(3) 0.4543(9) 0.062(2) Uiso 0.1 1 d . . P A 3
Br1D Br 0.3764(7) 0.5000 0.3268(10) 0.042(2) Uiso 0.06 2 d S . P A 3
Br1H Br 0.6280(4) 0.5000 0.5629(9) 0.0465(11) Uiso 0.14 2 d S . P A 3
Cu2 Cu 0.64485(4) 0.19594(3) 0.58778(6) 0.04037(18) Uani 1 1 d . . . . .
Cu3 Cu 0.58674(4) 0.19672(3) 0.71165(5) 0.04022(18) Uani 1 1 d . . . . .
Br3 Br 0.55603(3) 0.15419(2) 0.38222(4) 0.04757(15) Uani 1 1 d . . . . .
Br2 Br 0.68357(3) 0.12530(2) 0.74158(4) 0.05123(16) Uani 1 1 d . . . . .
C1 C 0.5830(3) 0.32764(18) 0.6049(4) 0.0438(10) Uani 1 1 d . . . . .
C2 C 0.6671(3) 0.34930(18) 0.7112(5) 0.0453(10) Uani 1 1 d . . . . .
C3 C 0.7344(3) 0.3585(2) 0.7032(5) 0.0502(11) Uani 1 1 d . . . . .
C4 C 0.8128(3) 0.3772(3) 0.8066(5) 0.0640(15) Uani 1 1 d . . . . .
H4 H 0.8585 0.3833 0.8012 0.077 Uiso 1 1 calc R U . . .
C5 C 0.8265(4) 0.3873(3) 0.9163(5) 0.0710(17) Uani 1 1 d . . . . .
C6 C 0.7599(4) 0.3791(2) 0.9221(5) 0.0628(14) Uani 1 1 d . . . . .
H6 H 0.7685 0.3860 0.9972 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6798(3) 0.3612(2) 0.8218(5) 0.0525(12) Uani 1 1 d . . . . .
C8 C 0.7219(3) 0.3497(2) 0.5840(5) 0.0566(13) Uani 1 1 d . . . . .
H8A H 0.6820 0.3757 0.5234 0.085 Uiso 1 1 calc R U . . .
H8B H 0.6980 0.3150 0.5526 0.085 Uiso 1 1 calc R U . . .
H8C H 0.7775 0.3526 0.5988 0.085 Uiso 1 1 calc R U . . .
C9 C 0.9143(5) 0.4061(4) 1.0303(7) 0.108(3) Uani 1 1 d . . . . .
H9A H 0.9583 0.3798 1.0549 0.163 Uiso 1 1 calc R U . . .
H9B H 0.9107 0.4121 1.0978 0.163 Uiso 1 1 calc R U . . .
H9C H 0.9299 0.4384 1.0108 0.163 Uiso 1 1 calc R U . . .
C10 C 0.6072(4) 0.3570(2) 0.8317(6) 0.0652(15) Uani 1 1 d . . . . .
H10A H 0.6302 0.3608 0.9180 0.098 Uiso 1 1 calc R U . . .
H10B H 0.5793 0.3232 0.8009 0.098 Uiso 1 1 calc R U . . .
H10C H 0.5649 0.3844 0.7826 0.098 Uiso 1 1 calc R U . . .
C11 C 0.8286(3) 0.2170(2) 0.6686(4) 0.0476(11) Uani 1 1 d . . . . .
C12 C 0.9174(3) 0.2219(3) 0.7152(6) 0.081(2) Uani 1 1 d . . . . .
H12A H 0.9545 0.2026 0.7924 0.122 Uiso 1 1 calc R U . . .
H12B H 0.9341 0.2585 0.7302 0.122 Uiso 1 1 calc R U . . .
H12C H 0.9241 0.2080 0.6547 0.122 Uiso 1 1 calc R U . . .
C13 C 0.6486(3) 0.2361(2) 0.9674(4) 0.0486(11) Uani 1 1 d . . . . .
C14 C 0.6738(3) 0.2551(3) 1.0851(5) 0.0639(15) Uani 1 1 d . . . . .
H14A H 0.6223 0.2601 1.0808 0.096 Uiso 1 1 calc R U . . .
H14B H 0.7042 0.2882 1.1043 0.096 Uiso 1 1 calc R U . . .
H14C H 0.7120 0.2299 1.1496 0.096 Uiso 1 1 calc R U . . .
N1 N 0.6274(2) 0.22206(17) 0.8745(4) 0.0482(9) Uani 1 1 d . . . . .
N2 N 0.7596(2) 0.21269(17) 0.6330(4) 0.0478(9) Uani 1 1 d . . . . .
P1 P 0.5000 0.36855(7) 0.5000 0.0548(5) Uani 1 2 d S T P . .
P2 P 0.56377(6) 0.26163(4) 0.58032(10) 0.0365(2) Uani 1 1 d . . . . .
K1 K 0.5000 0.07323(6) 0.5000 0.0679(5) Uani 1 2 d S T P . .
N3 N 1.0000 -0.1609(4) 1.0000 0.074(2) Uiso 0.8 2 d S . P . .
C19 C 0.9523(10) -0.1254(6) 0.9188(14) 0.063(3) Uiso 0.4 1 d . . P . .
C20 C 0.9054(16) -0.0789(9) 0.828(2) 0.107(7) Uiso 0.4 1 d . . P . .
H20A H 0.9481 -0.0567 0.8324 0.161 Uiso 0.4 1 calc R U P . .
H20B H 0.8742 -0.0587 0.8498 0.161 Uiso 0.4 1 calc R U P . .
H20C H 0.8646 -0.0920 0.7435 0.161 Uiso 0.4 1 calc R U P . .
O1 O 0.5537(8) 0.0000 0.4312(12) 0.071(3) Uiso 0.25 1 d DS . P B -1
C15 C 0.6463(15) 0.0000 0.497(2) 0.084(6) Uiso 0.25 1 d DS . P B -1
H15A H 0.6773 -0.0302 0.5486 0.101 Uiso 0.5 1 d . U P C -1
C16 C 0.668(2) 0.0000 0.403(2) 0.128(14) Uiso 0.25 1 d DS . P B -1
H16A H 0.6953 -0.0302 0.4064 0.154 Uiso 0.5 1 d . U P D -1
C17 C 0.5765(16) 0.0000 0.275(3) 0.122(9) Uiso 0.25 1 d DS . P B -1
H17A H 0.5712 -0.0301 0.2345 0.146 Uiso 0.5 1 d . U P E -1
C18 C 0.5088(12) 0.0000 0.3031(16) 0.072(5) Uiso 0.25 1 d DS . P B -1
H18A H 0.4744 0.0302 0.2632 0.087 Uiso 0.5 1 d . U P F -1
O2 O 0.5913(10) -0.002(3) 0.4718(14) 0.071(3) Uiso 0.25 1 d . . P B -2
C23 C 0.5758(17) 0.003(4) 0.350(2) 0.097(9) Uiso 0.25 1 d D . P B -2
H23A H 0.5625 0.0247 0.3037 0.117 Uiso 0.25 1 d . U P G -2
H23B H 0.5392 -0.0321 0.3088 0.117 Uiso 0.25 1 d . U P H -2
C24 C 0.660(2) -0.020(2) 0.379(3) 0.119(14) Uiso 0.25 1 d D . P B -2
H24A H 0.6841 0.0014 0.3505 0.142 Uiso 0.25 1 d . U P I -2
H24B H 0.6555 -0.0562 0.3404 0.142 Uiso 0.25 1 d . U P J -2
C25 C 0.727(2) -0.0296(15) 0.522(3) 0.112(11) Uiso 0.25 1 d D . P B -2
H25A H 0.7729 -0.0094 0.5451 0.135 Uiso 0.25 1 d . U P K -2
H25B H 0.7346 -0.0633 0.5356 0.135 Uiso 0.25 1 d . U P L -2
C26 C 0.6851(17) -0.003(3) 0.578(2) 0.091(8) Uiso 0.25 1 d D . P B -2
H26A H 0.6877 -0.0328 0.6285 0.109 Uiso 0.25 1 d . U P M -2
H26B H 0.7161 0.0230 0.6233 0.109 Uiso 0.25 1 d . U P N -2
N4 N 0.3891(14) 0.0000 0.274(2) 0.056(5) Uiso 0.3 2 d S . P B 4
C21 C 0.319(2) 0.0000 0.174(3) 0.072(8) Uiso 0.3 2 d S . P B 4
C22 C 0.246(3) 0.0000 0.040(4) 0.083(10) Uiso 0.3 2 d S . P B 4
H22A H 0.1914 0.0000 0.0282 0.124 Uiso 0.3 2 calc R U P B 4
H22B H 0.2499 -0.0310 0.0021 0.124 Uiso 0.15 1 calc R U P B 4
H22C H 0.2499 0.0310 0.0021 0.124 Uiso 0.15 1 calc R U P B 4
N4A N 0.230(3) 0.0000 0.072(4) 0.082(12) Uiso 0.2 2 d S . P O 5
C21A C 0.192(3) 0.0000 -0.036(5) 0.070(11) Uiso 0.2 2 d S . P O 5
C22A C 0.147(4) 0.0000 -0.176(6) 0.104(18) Uiso 0.2 2 d S . P O 5
H22D H 0.1061 -0.0290 -0.2144 0.156 Uiso 0.1 1 calc R U P O 5
H22E H 0.1902 -0.0036 -0.1894 0.156 Uiso 0.2 2 calc R U P O 5
H22F H 0.1154 0.0326 -0.2116 0.156 Uiso 0.1 1 calc R U P O 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A Cu1A 1.027(9) 2_656 ?
Cu1A Br1G 2.161(13) . ?
Cu1A P1 2.198(4) . ?
Cu1A Br1C 2.288(7) . ?
Cu1A Br1E 2.370(7) . ?
Cu1A Br1B 2.423(11) . ?
Cu1A Br1E 2.468(7) 5_666 ?
Cu1A Cu1A 2.518(7) 6_565 ?
Cu1A Br1C 2.688(7) 5_666 ?
Cu1A Cu1A 2.720(8) 5_666 ?
Br1C Br1E 0.751(6) . ?
Br1C Br1B 1.435(13) . ?
Br1C Br1G 2.022(18) . ?
Br1C Cu1A 2.288(7) 6_565 ?
Br1C Cu1A 2.688(7) 5_666 ?
Br1C Cu1A 2.688(7) 2_656 ?
Br1E Br1B 2.160(14) . ?
Br1E Cu1A 2.370(7) 6_565 ?
Br1E Cu1A 2.468(7) 2_656 ?
Br1E Cu1A 2.468(7) 5_666 ?
Br1E Br1G 2.637(17) . ?
Br1G Br1B 0.875(18) . ?
Br1G Cu1A 2.161(13) 6_565 ?
Br1B Cu1A 2.423(11) 6_565 ?
Cu1B Cu1B 0.713(9) 2_656 ?
Cu1B P1 2.159(4) . ?
Cu1B Br1F 2.307(8) 5_666 ?
Cu1B Br1A 2.429(10) 5_666 ?
Cu1B Br1K 2.495(9) . ?
Cu1B Cu1B 2.534(8) 6_565 ?
Cu1B Br1K 2.632(9) 5_666 ?
Cu1B Cu1B 2.633(8) 5_666 ?
Cu1B Br1F 2.836(8) . ?
Cu1B Br1A 2.863(9) . ?
Br1A Br1K 2.158(13) . ?
Br1A Cu1B 2.429(10) 5_666 ?
Br1A Cu1B 2.429(10) 2_656 ?
Br1A Cu1B 2.863(9) 6_565 ?
Br1F Br1K 1.735(12) 5_666 ?
Br1F Cu1B 2.307(8) 2_656 ?
Br1F Cu1B 2.307(8) 5_666 ?
Br1F Cu1B 2.836(8) 6_565 ?
Br1K Br1F 1.735(12) 5_666 ?
Br1K Cu1B 2.495(9) 6_565 ?
Br1K Cu1B 2.632(9) 5_666 ?
Br1K Cu1B 2.632(9) 2_656 ?
Cu1C Br1H 2.061(11) . ?
Cu1C Cu1C 2.07(2) 2_656 ?
Cu1C P1 2.328(9) . ?
Cu1C Cu1C 2.621(18) 6_565 ?
Cu1C Br1D 2.679(14) . ?
Cu1C Br1D 2.716(14) 5_666 ?
Br1D Br1H 1.562(14) 5_666 ?
Br1D Cu1C 2.679(14) 6_565 ?
Br1D Cu1C 2.716(14) 5_666 ?
Br1D Cu1C 2.716(14) 2_656 ?
Br1H Br1D 1.562(14) 5_666 ?
Br1H Cu1C 2.061(11) 6_565 ?
Cu2 N2 1.975(4) . ?
Cu2 P2 2.2802(12) . ?
Cu2 Br3 2.4801(8) . ?
Cu2 Br2 2.5287(8) . ?
Cu2 Cu3 2.5477(9) . ?
Cu2 K1 3.9192(15) . ?
Cu3 N1 1.968(4) . ?
Cu3 P2 2.2938(13) . ?
Cu3 Br2 2.4907(8) . ?
Cu3 Br3 2.5047(8) 2_656 ?
Cu3 K1 3.9334(15) . ?
Br3 Cu3 2.5046(8) 2_656 ?
Br3 K1 3.2102(12) . ?
Br2 K1 3.3438(8) . ?
C1 C2 1.491(6) . ?
C1 P1 1.725(5) . ?
C1 P2 1.735(5) . ?
C2 C3 1.403(7) . ?
C2 C7 1.411(7) . ?
C3 C4 1.395(7) . ?
C3 C8 1.512(7) . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(9) . ?
C5 C9 1.535(8) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9500 . ?
C7 C10 1.506(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.125(6) . ?
C11 C12 1.445(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.131(6) . ?
C13 C14 1.454(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
P1 C1 1.725(5) 2_656 ?
P1 Cu1B 2.159(4) 2_656 ?
P1 Cu1A 2.198(4) 2_656 ?
P1 Cu1C 2.328(9) 2_656 ?
P2 P2 2.092(2) 2_656 ?
K1 O1 2.600(10) . ?
K1 O2 2.82(6) . ?
K1 N4 3.110(17) 5_656 ?
K1 N4 3.110(17) . ?
K1 Br3 3.2102(12) 2_656 ?
K1 Br2 3.3438(8) 2_656 ?
K1 K1 3.784(3) 5_656 ?
K1 Cu2 3.9191(15) 2_656 ?
K1 Cu3 3.9333(15) 2_656 ?
N3 C19 1.297(17) 2_757 ?
N3 C19 1.298(16) . ?
C19 C20 1.57(3) . ?
C19 C19 1.84(3) 2_757 ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O1 C18 1.405(19) . ?
O1 C15 1.45(2) . ?
O1 K1 2.600(10) 5_656 ?
C15 C16 1.58(2) . ?
C15 K1 3.442(18) 5_656 ?
C15 H15A 0.9739 . ?
C16 C17 1.57(2) . ?
C16 H16A 0.9314 . ?
C17 C18 1.59(2) . ?
C17 H17A 0.9220 . ?
C18 K1 3.380(14) 5_656 ?
C18 H18A 0.9541 . ?
O2 C26 1.49(3) . ?
O2 C23 1.51(3) . ?
O2 K1 2.74(5) 5_656 ?
C23 C24 1.57(2) . ?
C23 H23A 0.7586 . ?
C23 H23B 1.0802 . ?
C24 C25 1.58(2) . ?
C24 H24A 0.9445 . ?
C24 H24B 1.0364 . ?
C25 C26 1.58(2) . ?
C25 H25A 0.9056 . ?
C25 H25B 0.8836 . ?
C26 H26A 1.0123 . ?
C26 H26B 0.8666 . ?
N4 C21 1.21(4) . ?
N4 K1 3.110(17) 5_656 ?
C21 C22 1.49(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N4A C21A 1.19(7) . ?
C21A C22A 1.55(8) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

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
Cu1A Cu1A Br1G 143.3(3) 2_656 . ?
Cu1A Cu1A P1 76.48(12) 2_656 . ?
Br1G Cu1A P1 138.9(3) . . ?
Cu1A Cu1A Br1C 101.5(6) 2_656 . ?
Br1G Cu1A Br1C 54.0(5) . . ?
P1 Cu1A Br1C 125.6(3) . . ?
Cu1A Cu1A Br1E 83.2(6) 2_656 . ?
Br1G Cu1A Br1E 71.0(5) . . ?
P1 Cu1A Br1E 119.3(2) . . ?
Br1C Cu1A Br1E 18.45(16) . . ?
Cu1A Cu1A Br1B 135.0(6) 2_656 . ?
Br1G Cu1A Br1B 21.0(5) . . ?
P1 Cu1A Br1B 132.1(3) . . ?
Br1C Cu1A Br1B 35.3(3) . . ?
Br1E Cu1A Br1B 53.6(4) . . ?
Cu1A Cu1A Br1E 72.4(6) 2_656 5_666 ?
Br1G Cu1A Br1E 93.0(5) . 5_666 ?
P1 Cu1A Br1E 115.2(2) . 5_666 ?
Br1C Cu1A Br1E 115.62(18) . 5_666 ?
Br1E Cu1A Br1E 111.6(2) . 5_666 ?
Br1B Cu1A Br1E 109.5(3) . 5_666 ?
Cu1A Cu1A Cu1A 90.005(1) 2_656 6_565 ?
Br1G Cu1A Cu1A 54.4(2) . 6_565 ?
P1 Cu1A Cu1A 166.49(12) . 6_565 ?
Br1C Cu1A Cu1A 56.61(13) . 6_565 ?
Br1E Cu1A Cu1A 57.90(12) . 6_565 ?
Br1B Cu1A Cu1A 58.68(17) . 6_565 ?
Br1E Cu1A Cu1A 59.32(12) 5_666 6_565 ?
Cu1A Cu1A Br1C 56.5(5) 2_656 5_666 ?
Br1G Cu1A Br1C 105.1(4) . 5_666 ?
P1 Cu1A Br1C 109.1(2) . 5_666 ?
Br1C Cu1A Br1C 114.3(2) . 5_666 ?
Br1E Cu1A Br1C 105.31(19) . 5_666 ?
Br1B Cu1A Br1C 118.5(2) . 5_666 ?
Br1E Cu1A Br1C 16.02(15) 5_666 5_666 ?
Cu1A Cu1A Br1C 62.07(11) 6_565 5_666 ?
Cu1A Cu1A Cu1A 67.82(19) 2_656 5_666 ?
Br1G Cu1A Cu1A 76.3(3) . 5_666 ?
P1 Cu1A Cu1A 144.3(3) . 5_666 ?
Br1C Cu1A Cu1A 64.3(2) . 5_666 ?
Br1E Cu1A Cu1A 57.5(2) . 5_666 ?
Br1B Cu1A Cu1A 77.6(3) . 5_666 ?
Br1E Cu1A Cu1A 54.1(2) 5_666 5_666 ?
Cu1A Cu1A Cu1A 22.18(19) 6_565 5_666 ?
Br1C Cu1A Cu1A 50.05(19) 5_666 5_666 ?
Br1E Br1C Br1B 161.3(8) . . ?
Br1E Br1C Br1G 139.3(8) . . ?
Br1B Br1C Br1G 22.0(6) . . ?
Br1E Br1C Cu1A 87.0(5) . . ?
Br1B Br1C Cu1A 77.5(4) . . ?
Br1G Br1C Cu1A 59.8(4) . . ?
Br1E Br1C Cu1A 87.0(5) . 6_565 ?
Br1B Br1C Cu1A 77.5(4) . 6_565 ?
Br1G Br1C Cu1A 59.8(4) . 6_565 ?
Cu1A Br1C Cu1A 66.8(3) . 6_565 ?
Br1E Br1C Cu1A 65.1(5) . 5_666 ?
Br1B Br1C Cu1A 98.6(5) . 5_666 ?
Br1G Br1C Cu1A 79.2(5) . 5_666 ?
Cu1A Br1C Cu1A 65.7(2) . 5_666 ?
Cu1A Br1C Cu1A 22.0(2) 6_565 5_666 ?
Br1E Br1C Cu1A 65.1(5) . 2_656 ?
Br1B Br1C Cu1A 98.6(5) . 2_656 ?
Br1G Br1C Cu1A 79.2(5) . 2_656 ?
Cu1A Br1C Cu1A 22.0(2) . 2_656 ?
Cu1A Br1C Cu1A 65.7(2) 6_565 2_656 ?
Cu1A Br1C Cu1A 55.9(2) 5_666 2_656 ?
Br1C Br1E Br1B 12.3(6) . . ?
Br1C Br1E Cu1A 74.6(5) . 6_565 ?
Br1B Br1E Cu1A 64.5(3) . 6_565 ?
Br1C Br1E Cu1A 74.6(5) . . ?
Br1B Br1E Cu1A 64.5(3) . . ?
Cu1A Br1E Cu1A 64.2(3) 6_565 . ?
Br1C Br1E Cu1A 98.9(5) . 2_656 ?
Br1B Br1E Cu1A 88.3(3) . 2_656 ?
Cu1A Br1E Cu1A 68.4(2) 6_565 2_656 ?
Cu1A Br1E Cu1A 24.4(2) . 2_656 ?
Br1C Br1E Cu1A 98.9(5) . 5_666 ?
Br1B Br1E Cu1A 88.3(3) . 5_666 ?
Cu1A Br1E Cu1A 24.4(2) 6_565 5_666 ?
Cu1A Br1E Cu1A 68.4(2) . 5_666 ?
Cu1A Br1E Cu1A 61.4(2) 2_656 5_666 ?
Br1C Br1E Br1G 30.0(6) . . ?
Br1B Br1E Br1G 17.7(4) . . ?
Cu1A Br1E Br1G 50.8(3) 6_565 . ?
Cu1A Br1E Br1G 50.8(3) . . ?
Cu1A Br1E Br1G 73.2(4) 2_656 . ?
Cu1A Br1E Br1G 73.2(4) 5_666 . ?
Br1B Br1G Br1C 37.8(10) . . ?
Br1B Br1G Cu1A 96.6(11) . . ?
Br1C Br1G Cu1A 66.2(5) . . ?
Br1B Br1G Cu1A 96.6(11) . 6_565 ?
Br1C Br1G Cu1A 66.2(5) . 6_565 ?
Cu1A Br1G Cu1A 71.3(5) . 6_565 ?
Br1B Br1G Br1E 48.5(11) . . ?
Br1C Br1G Br1E 10.7(2) . . ?
Cu1A Br1G Br1E 58.2(4) . . ?
Cu1A Br1G Br1E 58.2(4) 6_565 . ?
Br1G Br1B Br1C 120.2(14) . . ?
Br1G Br1B Br1E 113.8(13) . . ?
Br1C Br1B Br1E 6.4(3) . . ?
Br1G Br1B Cu1A 62.4(10) . . ?
Br1C Br1B Cu1A 67.2(4) . . ?
Br1E Br1B Cu1A 62.0(3) . . ?
Br1G Br1B Cu1A 62.4(9) . 6_565 ?
Br1C Br1B Cu1A 67.2(4) . 6_565 ?
Br1E Br1B Cu1A 62.0(3) . 6_565 ?
Cu1A Br1B Cu1A 62.6(3) . 6_565 ?
Cu1B Cu1B P1 80.48(12) 2_656 . ?
Cu1B Cu1B Br1F 132.3(10) 2_656 5_666 ?
P1 Cu1B Br1F 130.8(3) . 5_666 ?
Cu1B Cu1B Br1A 121.1(11) 2_656 5_666 ?
P1 Cu1B Br1A 126.9(3) . 5_666 ?
Br1F Cu1B Br1A 72.8(3) 5_666 5_666 ?
Cu1B Cu1B Br1K 93.1(11) 2_656 . ?
P1 Cu1B Br1K 120.6(3) . . ?
Br1F Cu1B Br1K 42.1(3) 5_666 . ?
Br1A Cu1B Br1K 107.0(3) 5_666 . ?
Cu1B Cu1B Cu1B 90.006(4) 2_656 6_565 ?
P1 Cu1B Cu1B 170.49(12) . 6_565 ?
Br1F Cu1B Cu1B 56.68(15) 5_666 6_565 ?
Br1A Cu1B Cu1B 58.55(16) 5_666 6_565 ?
Br1K Cu1B Cu1B 59.48(15) . 6_565 ?
Cu1B Cu1B Br1K 71.2(10) 2_656 5_666 ?
P1 Cu1B Br1K 114.9(3) . 5_666 ?
Br1F Cu1B Br1K 110.9(3) 5_666 5_666 ?
Br1A Cu1B Br1K 50.3(3) 5_666 5_666 ?
Br1K Cu1B Br1K 118.3(2) . 5_666 ?
Cu1B Cu1B Br1K 61.22(13) 6_565 5_666 ?
Cu1B Cu1B Cu1B 74.3(2) 2_656 5_666 ?
P1 Cu1B Cu1B 154.8(3) . 5_666 ?
Br1F Cu1B Cu1B 69.7(2) 5_666 5_666 ?
Br1A Cu1B Cu1B 68.8(3) 5_666 5_666 ?
Br1K Cu1B Cu1B 61.7(3) . 5_666 ?
Cu1B Cu1B Cu1B 15.72(19) 6_565 5_666 ?
Br1K Cu1B Cu1B 56.6(3) 5_666 5_666 ?
Cu1B Cu1B Br1F 37.0(8) 2_656 . ?
P1 Cu1B Br1F 107.98(19) . . ?
Br1F Cu1B Br1F 119.5(2) 5_666 . ?
Br1A Cu1B Br1F 84.5(3) 5_666 . ?
Br1K Cu1B Br1F 99.4(3) . . ?
Cu1B Cu1B Br1F 63.46(11) 6_565 . ?
Br1K Cu1B Br1F 36.8(3) 5_666 . ?
Cu1B Cu1B Br1F 49.73(18) 5_666 . ?
Cu1B Cu1B Br1A 46.6(10) 2_656 . ?
P1 Cu1B Br1A 108.8(2) . . ?
Br1F Cu1B Br1A 86.1(3) 5_666 . ?
Br1A Cu1B Br1A 121.0(2) 5_666 . ?
Br1K Cu1B Br1A 46.9(3) . . ?
Cu1B Cu1B Br1A 63.73(12) 6_565 . ?
Br1K Cu1B Br1A 92.0(3) 5_666 . ?
Cu1B Cu1B Br1A 52.3(3) 5_666 . ?
Br1F Cu1B Br1A 59.1(3) . . ?
Br1K Br1A Cu1B 69.7(3) . 5_666 ?
Br1K Br1A Cu1B 69.7(3) . 2_656 ?
Cu1B Br1A Cu1B 62.9(3) 5_666 2_656 ?
Br1K Br1A Cu1B 57.6(3) . . ?
Cu1B Br1A Cu1B 59.0(2) 5_666 . ?
Cu1B Br1A Cu1B 12.3(2) 2_656 . ?
Br1K Br1A Cu1B 57.6(3) . 6_565 ?
Cu1B Br1A Cu1B 12.3(2) 5_666 6_565 ?
Cu1B Br1A Cu1B 59.0(2) 2_656 6_565 ?
Cu1B Br1A Cu1B 52.5(2) . 6_565 ?
Br1K Br1F Cu1B 74.7(4) 5_666 2_656 ?
Br1K Br1F Cu1B 74.7(4) 5_666 5_666 ?
Cu1B Br1F Cu1B 66.6(3) 2_656 5_666 ?
Br1K Br1F Cu1B 65.2(3) 5_666 . ?
Cu1B Br1F Cu1B 10.7(2) 2_656 . ?
Cu1B Br1F Cu1B 60.6(2) 5_666 . ?
Br1K Br1F Cu1B 65.2(3) 5_666 6_565 ?
Cu1B Br1F Cu1B 60.6(2) 2_656 6_565 ?
Cu1B Br1F Cu1B 10.7(2) 5_666 6_565 ?
Cu1B Br1F Cu1B 53.1(2) . 6_565 ?
Br1F Br1K Br1A 131.5(5) 5_666 . ?
Br1F Br1K Cu1B 63.1(3) 5_666 . ?
Br1A Br1K Cu1B 75.6(3) . . ?
Br1F Br1K Cu1B 63.1(3) 5_666 6_565 ?
Br1A Br1K Cu1B 75.6(3) . 6_565 ?
Cu1B Br1K Cu1B 61.0(3) . 6_565 ?
Br1F Br1K Cu1B 78.0(4) 5_666 5_666 ?
Br1A Br1K Cu1B 60.0(3) . 5_666 ?
Cu1B Br1K Cu1B 61.7(2) . 5_666 ?
Cu1B Br1K Cu1B 15.7(2) 6_565 5_666 ?
Br1F Br1K Cu1B 78.0(4) 5_666 2_656 ?
Br1A Br1K Cu1B 60.0(3) . 2_656 ?
Cu1B Br1K Cu1B 15.7(2) . 2_656 ?
Cu1B Br1K Cu1B 61.7(2) 6_565 2_656 ?
Cu1B Br1K Cu1B 57.6(3) 5_666 2_656 ?
Br1H Cu1C Cu1C 100.4(6) . 2_656 ?
Br1H Cu1C P1 130.5(5) . . ?
Cu1C Cu1C P1 63.6(2) 2_656 . ?
Br1H Cu1C Cu1C 50.5(3) . 6_565 ?
Cu1C Cu1C Cu1C 90.002(2) 2_656 6_565 ?
P1 Cu1C Cu1C 153.6(2) . 6_565 ?
Br1H Cu1C Br1D 110.4(4) . . ?
Cu1C Cu1C Br1D 68.4(5) 2_656 . ?
P1 Cu1C Br1D 105.9(4) . . ?
Cu1C Cu1C Br1D 60.7(2) 6_565 . ?
Br1H Cu1C Br1D 34.9(3) . 5_666 ?
Cu1C Cu1C Br1D 66.5(5) 2_656 5_666 ?
P1 Cu1C Br1D 104.8(4) . 5_666 ?
Cu1C Cu1C Br1D 61.1(2) 6_565 5_666 ?
Br1D Cu1C Br1D 103.5(4) . 5_666 ?
Br1H Br1D Cu1C 93.0(5) 5_666 . ?
Br1H Br1D Cu1C 93.0(5) 5_666 6_565 ?
Cu1C Br1D Cu1C 58.6(5) . 6_565 ?
Br1H Br1D Cu1C 49.0(4) 5_666 5_666 ?
Cu1C Br1D Cu1C 76.5(4) . 5_666 ?
Cu1C Br1D Cu1C 45.1(4) 6_565 5_666 ?
Br1H Br1D Cu1C 49.0(4) 5_666 2_656 ?
Cu1C Br1D Cu1C 45.1(4) . 2_656 ?
Cu1C Br1D Cu1C 76.5(4) 6_565 2_656 ?
Cu1C Br1D Cu1C 57.7(4) 5_666 2_656 ?
Br1D Br1H Cu1C 96.2(5) 5_666 6_565 ?
Br1D Br1H Cu1C 96.2(5) 5_666 . ?
Cu1C Br1H Cu1C 79.0(6) 6_565 . ?
N2 Cu2 P2 118.35(13) . . ?
N2 Cu2 Br3 109.23(12) . . ?
P2 Cu2 Br3 106.54(4) . . ?
N2 Cu2 Br2 100.86(13) . . ?
P2 Cu2 Br2 115.03(4) . . ?
Br3 Cu2 Br2 106.20(3) . . ?
N2 Cu2 Cu3 131.89(12) . . ?
P2 Cu2 Cu3 56.41(3) . . ?
Br3 Cu2 Cu3 118.05(3) . . ?
Br2 Cu2 Cu3 58.76(2) . . ?
N2 Cu2 K1 137.97(13) . . ?
P2 Cu2 K1 103.68(3) . . ?
Br3 Cu2 K1 54.802(18) . . ?
Br2 Cu2 K1 57.76(2) . . ?
Cu3 Cu2 K1 71.37(2) . . ?
N1 Cu3 P2 113.31(13) . . ?
N1 Cu3 Br2 108.47(12) . . ?
P2 Cu3 Br2 115.99(4) . . ?
N1 Cu3 Br3 106.50(12) . 2_656 ?
P2 Cu3 Br3 106.97(4) . 2_656 ?
Br2 Cu3 Br3 104.83(3) . 2_656 ?
N1 Cu3 Cu2 135.99(12) . . ?
P2 Cu3 Cu2 55.90(3) . . ?
Br2 Cu3 Cu2 60.24(2) . . ?
Br3 Cu3 Cu2 117.49(3) 2_656 . ?
N1 Cu3 K1 143.15(13) . . ?
P2 Cu3 K1 102.99(3) . . ?
Br2 Cu3 K1 57.62(2) . . ?
Br3 Cu3 K1 54.509(17) 2_656 . ?
Cu2 Cu3 K1 70.77(2) . . ?
Cu2 Br3 Cu3 100.62(3) . 2_656 ?
Cu2 Br3 K1 86.05(3) . . ?
Cu3 Br3 K1 86.05(2) 2_656 . ?
Cu3 Br2 Cu2 61.00(2) . . ?
Cu3 Br2 K1 83.40(3) . . ?
Cu2 Br2 K1 82.47(3) . . ?
C2 C1 P1 120.2(3) . . ?
C2 C1 P2 122.6(3) . . ?
P1 C1 P2 117.3(3) . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 121.1(4) . . ?
C7 C2 C1 119.9(4) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C8 120.3(5) . . ?
C2 C3 C8 120.8(4) . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 C9 120.2(6) . . ?
C4 C5 C9 121.6(6) . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 119.4(5) . . ?
C6 C7 C10 119.3(5) . . ?
C2 C7 C10 121.3(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 179.2(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 178.4(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 N1 Cu3 178.1(4) . . ?
C11 N2 Cu2 171.2(5) . . ?
C1 P1 C1 104.4(3) . 2_656 ?
C1 P1 Cu1B 121.3(2) . 2_656 ?
C1 P1 Cu1B 133.5(2) 2_656 2_656 ?
C1 P1 Cu1B 133.5(2) . . ?
C1 P1 Cu1B 121.3(2) 2_656 . ?
Cu1B P1 Cu1B 19.0(2) 2_656 . ?
C1 P1 Cu1A 117.0(2) . 2_656 ?
C1 P1 Cu1A 137.6(2) 2_656 2_656 ?
C1 P1 Cu1A 137.6(2) . . ?
C1 P1 Cu1A 117.0(2) 2_656 . ?
Cu1A P1 Cu1A 27.0(2) 2_656 . ?
C1 P1 Cu1C 125.3(3) . 2_656 ?
C1 P1 Cu1C 121.4(3) 2_656 2_656 ?
C1 P1 Cu1C 121.4(3) . . ?
C1 P1 Cu1C 125.3(3) 2_656 . ?
Cu1C P1 Cu1C 52.8(5) 2_656 . ?
C1 P2 P2 100.53(15) . 2_656 ?
C1 P2 Cu2 131.34(15) . . ?
P2 P2 Cu2 113.43(5) 2_656 . ?
C1 P2 Cu3 130.60(18) . . ?
P2 P2 Cu3 111.36(5) 2_656 . ?
Cu2 P2 Cu3 67.70(4) . . ?
N4 K1 N4 105.1(5) 5_656 . ?
O1 K1 Br3 172.2(3) . 2_656 ?
O2 K1 Br3 162.7(3) . 2_656 ?
N4 K1 Br3 98.2(3) 5_656 2_656 ?
N4 K1 Br3 130.6(4) . 2_656 ?
O1 K1 Br3 87.6(2) . . ?
O2 K1 Br3 86.9(12) . . ?
N4 K1 Br3 130.6(4) 5_656 . ?
N4 K1 Br3 98.2(3) . . ?
Br3 K1 Br3 98.68(5) 2_656 . ?
O1 K1 Br2 103.0(3) . . ?
O2 K1 Br2 91.5(6) . . ?
N4 K1 Br2 65.3(3) 5_656 . ?
N4 K1 Br2 155.1(4) . . ?
Br3 K1 Br2 74.28(3) 2_656 . ?
Br3 K1 Br2 75.32(3) . . ?
O1 K1 Br2 111.2(3) . 2_656 ?
O2 K1 Br2 122.0(3) . 2_656 ?
N4 K1 Br2 155.1(4) 5_656 2_656 ?
N4 K1 Br2 65.3(3) . 2_656 ?
Br3 K1 Br2 75.32(3) 2_656 2_656 ?
Br3 K1 Br2 74.28(3) . 2_656 ?
Br2 K1 Br2 132.55(5) . 2_656 ?
O1 K1 K1 43.3(2) . 5_656 ?
O2 K1 K1 46.3(12) . 5_656 ?
N4 K1 K1 52.5(2) 5_656 5_656 ?
N4 K1 K1 52.5(2) . 5_656 ?
Br3 K1 K1 130.66(2) 2_656 5_656 ?
Br3 K1 K1 130.66(2) . 5_656 ?
Br2 K1 K1 113.73(3) . 5_656 ?
Br2 K1 K1 113.73(3) 2_656 5_656 ?
O1 K1 Cu2 148.4(3) . 2_656 ?
O2 K1 Cu2 156.2(8) . 2_656 ?
N4 K1 Cu2 137.2(3) 5_656 2_656 ?
N4 K1 Cu2 104.5(3) . 2_656 ?
Br3 K1 Cu2 39.146(19) 2_656 2_656 ?
Br3 K1 Cu2 73.82(3) . 2_656 ?
Br2 K1 Cu2 96.76(4) . 2_656 ?
Br2 K1 Cu2 39.765(19) 2_656 2_656 ?
K1 K1 Cu2 143.988(17) 5_656 2_656 ?
O1 K1 Cu2 109.0(2) . . ?
O2 K1 Cu2 101.7(11) . . ?
N4 K1 Cu2 104.5(3) 5_656 . ?
N4 K1 Cu2 137.2(3) . . ?
Br3 K1 Cu2 73.82(3) 2_656 . ?
Br3 K1 Cu2 39.146(19) . . ?
Br2 K1 Cu2 39.766(19) . . ?
Br2 K1 Cu2 96.76(4) 2_656 . ?
K1 K1 Cu2 143.989(17) 5_656 . ?
Cu2 K1 Cu2 72.02(3) 2_656 . ?
O1 K1 Cu3 114.3(2) . 2_656 ?
O2 K1 Cu3 119.0(10) . 2_656 ?
N4 K1 Cu3 162.3(3) 5_656 2_656 ?
N4 K1 Cu3 92.0(2) . 2_656 ?
Br3 K1 Cu3 73.45(3) 2_656 2_656 ?
Br3 K1 Cu3 39.440(19) . 2_656 ?
Br2 K1 Cu3 97.16(4) . 2_656 ?
Br2 K1 Cu3 38.978(18) 2_656 2_656 ?
K1 K1 Cu3 144.208(17) 5_656 2_656 ?
Cu2 K1 Cu3 37.864(19) 2_656 2_656 ?
Cu2 K1 Cu3 58.48(3) . 2_656 ?
C19 N3 C19 90.2(15) 2_757 . ?
N3 C19 C20 172.9(16) . . ?
N3 C19 C19 44.9(8) . 2_757 ?
C20 C19 C19 129.5(11) . 2_757 ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 O1 C15 112.2(15) . . ?
C18 O1 K1 111.6(7) . 5_656 ?
C15 O1 K1 113.4(7) . 5_656 ?
C18 O1 K1 111.6(7) . . ?
C15 O1 K1 113.4(7) . . ?
K1 O1 K1 93.4(5) 5_656 . ?
O1 C15 C16 109.9(18) . . ?
O1 C15 K1 43.9(6) . 5_656 ?
C16 C15 K1 130.0(12) . 5_656 ?
O1 C15 H15A 116.4 . . ?
C16 C15 H15A 103.2 . . ?
K1 C15 H15A 73.1 5_656 . ?
C17 C16 C15 103(2) . . ?
C17 C16 H16A 106.3 . . ?
C15 C16 H16A 113.2 . . ?
C16 C17 C18 106(2) . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17A 109.8 . . ?
O1 C18 C17 108.8(16) . . ?
O1 C18 K1 45.7(5) . 5_656 ?
C17 C18 K1 130.3(10) . 5_656 ?
O1 C18 H18A 113.7 . . ?
C17 C18 H18A 105.2 . . ?
K1 C18 H18A 123.6 5_656 . ?
C26 O2 C23 112.3(19) . . ?
C26 O2 K1 112(4) . 5_656 ?
C23 O2 K1 120(4) . 5_656 ?
C26 O2 K1 112(4) . . ?
C23 O2 K1 112(4) . . ?
K1 O2 K1 85.7(5) 5_656 . ?
O2 C23 C24 102(3) . . ?
O2 C23 H23A 136.2 . . ?
C24 C23 H23A 105.7 . . ?
O2 C23 H23B 96.8 . . ?
C24 C23 H23B 93.9 . . ?
H23A C23 H23B 113.8 . . ?
C23 C24 C25 109(3) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24B 117.2 . . ?
C25 C24 H24B 104.2 . . ?
H24A C24 H24B 104.4 . . ?
C26 C25 C24 105(3) . . ?
C26 C25 H25A 105.8 . . ?
C24 C25 H25A 103.8 . . ?
C26 C25 H25B 113.0 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 119.8 . . ?
O2 C26 C25 103(3) . . ?
O2 C26 H26A 101.5 . . ?
C25 C26 H26A 100.2 . . ?
O2 C26 H26B 126.6 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 112.2 . . ?
C21 N4 K1 138.4(9) . 5_656 ?
C21 N4 K1 138.4(9) . . ?
K1 N4 K1 74.9(5) 5_656 . ?
N4 C21 C22 166(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4A C21A C22A 177(6) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

_refine_diff_density_max         1.797
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_ch030
_database_code_depnum_ccdc_archive 'CCDC 1056479'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 Cu5 I4 N4 P3'
_chemical_formula_sum            'C28 H34 Cu5 I4 N4 P3'
_chemical_formula_weight         1344.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   15.5501(2)
_cell_length_b                   15.5501(2)
_cell_length_c                   9.3497(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2260.81(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    2663
_cell_measurement_theta_min      3.9970
_cell_measurement_theta_max      68.3210

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0771
_exptl_crystal_size_mid          0.0606
_exptl_crystal_size_min          0.0338
_exptl_absorpt_coefficient_mu    25.214
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            5373
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.020
_diffrn_reflns_theta_max         68.878
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2050
_reflns_number_gt                1615
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1203P)²+13.5767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2050
_refine_ls_number_parameters     193
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.2114
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.8996(2) 0.7214(2) 0.8527(3) 0.0581(8) Uani 0.5 1 d . . P . .
N1A N 0.8833(18) 0.989(3) 0.935(4) 0.097(11) Uani 0.5 1 d . . P . .
C1A C 0.898(2) 1.052(3) 0.990(4) 0.081(10) Uani 0.5 1 d . U P . .
C2A C 0.921(4) 1.132(4) 1.067(6) 0.13(2) Uani 0.5 1 d . U P . .
H2AA H 0.8891 1.1777 1.0567 0.198 Uiso 0.5 1 d . U P . .
H2AB H 0.9841 1.1473 1.0329 0.198 Uiso 0.5 1 d . U P . .
H2AC H 0.9336 1.1179 1.1696 0.198 Uiso 0.5 1 d . U P . .
Cu2 Cu 0.8414(2) 0.8740(2) 0.8627(3) 0.0618(8) Uani 0.5 1 d . . P . .
N1B N 0.9997(15) 0.6587(15) 0.921(3) 0.059(6) Uani 0.5 1 d . . P . .
C1B C 1.062(2) 0.6335(19) 0.947(3) 0.068(7) Uani 0.5 1 d . . P . .
C2B C 1.141(2) 0.585(4) 1.002(4) 0.112(14) Uani 0.5 1 d . . P . .
H2BA H 1.1917 0.6066 0.9514 0.168 Uiso 0.5 1 d . U P . .
H2BB H 1.1364 0.5273 0.9990 0.168 Uiso 0.5 1 d . U P . .
H2BC H 1.1511 0.6042 1.1047 0.168 Uiso 0.5 1 d . U P . .
Cu3 Cu 0.7825(4) 0.759(2) 0.5653(4) 0.045(3) Uani 0.25 1 d . . P . .
I1 I 0.69985(8) 0.88512(7) 0.70090(12) 0.0526(4) Uani 0.5 1 d . . P . .
I2 I 0.95094(11) 0.83321(10) 0.65240(16) 0.0747(5) Uani 0.5 1 d . . P . .
P1 P 0.7500 0.7500 1.3314(5) 0.0525(11) Uani 1 4 d S T P . .
P2 P 0.8146(3) 0.7696(4) 1.0341(5) 0.0521(11) Uani 0.5 1 d . . P . .
C1 C 0.8325(11) 0.7729(12) 1.2174(16) 0.046(4) Uani 0.5 1 d . . P . .
C11 C 0.9188(11) 0.7951(12) 1.270(2) 0.050(4) Uani 0.5 1 d . . P . .
C12 C 0.9416(12) 0.8801(13) 1.3126(19) 0.053(4) Uani 0.5 1 d . . P . .
C13 C 1.0247(13) 0.8989(14) 1.358(2) 0.065(6) Uani 0.5 1 d . . P . .
H13A H 1.0370 0.9569 1.3888 0.078 Uiso 0.5 1 d . U P . .
C14 C 1.0870(15) 0.8419(17) 1.361(3) 0.085(8) Uani 0.5 1 d . . P . .
C15 C 1.0645(13) 0.7520(15) 1.332(3) 0.070(6) Uani 0.5 1 d . . P . .
H15A H 1.1074 0.7073 1.3421 0.084 Uiso 0.5 1 d . U P . .
C16 C 0.9810(12) 0.7314(14) 1.290(2) 0.057(5) Uani 0.5 1 d . . P . .
C121 C 0.8687(8) 0.9530(9) 1.2899(18) 0.095(5) Uani 1 1 d . . . . .
H12A H 0.8890 1.0089 1.3194 0.143 Uiso 1 1 d . U . . .
H12B H 0.8171 0.9396 1.3419 0.143 Uiso 1 1 d . U . . .
H12C H 0.8533 0.9573 1.1882 0.143 Uiso 1 1 d . U . . .
C141 C 1.168(2) 0.872(2) 1.400(5) 0.128(12) Uani 0.5 1 d . U P . .
H14A H 1.1692 0.9316 1.4176 0.192 Uiso 0.5 1 d . U P . .
H14B H 1.2108 0.8561 1.3307 0.192 Uiso 0.5 1 d . U P . .
H14C H 1.1863 0.8429 1.4919 0.192 Uiso 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1A 2.28(3) 4_565 ?
Cu1 Cu2 1.058(4) 4_565 ?
Cu1 Cu2 2.541(4) . ?
Cu1 N1B 1.94(2) . ?
Cu1 I1 1.888(3) 4_565 ?
Cu1 I1 2.673(4) 2_665 ?
Cu1 I2 2.677(3) . ?
Cu1 P2 2.277(5) . ?
Cu1 P2 2.697(6) 4_565 ?
N1A Cu1 2.28(3) 3_655 ?
N1A C1A 1.13(5) . ?
N1A Cu2 2.02(4) . ?
N1A N1B 0.69(3) 3_655 ?
N1A C1B 1.17(5) 3_655 ?
C1A C2A 1.49(7) . ?
C1A N1B 1.37(4) 3_655 ?
C1A C1B 0.66(3) 3_655 ?
C1A C2B 1.42(5) 3_655 ?
C2A C1B 1.78(7) 3_655 ?
C2A C2B 0.63(7) 3_655 ?
Cu2 Cu1 1.058(4) 3_655 ?
Cu2 N1B 2.03(2) 3_655 ?
Cu2 I1 2.017(3) 4_565 ?
Cu2 I1 2.676(4) . ?
Cu2 I2 2.678(3) . ?
Cu2 P2 2.319(6) . ?
Cu2 P2 2.529(6) 3_655 ?
N1B N1A 0.69(3) 4_565 ?
N1B C1A 1.37(4) 4_565 ?
N1B Cu2 2.03(2) 4_565 ?
N1B C1B 1.08(5) . ?
C1B N1A 1.17(5) 4_565 ?
C1B C1A 0.66(3) 4_565 ?
C1B C2A 1.78(7) 4_565 ?
C1B C2B 1.53(5) . ?
C2B C1A 1.42(5) 4_565 ?
C2B C2A 0.63(7) 4_565 ?
Cu3 Cu3 0.739(10) 3_655 ?
Cu3 Cu3 0.739(10) 4_565 ?
Cu3 Cu3 1.045(14) 2_665 ?
Cu3 I1 2.138(9) 4_565 ?
Cu3 I1 2.59(3) 2_665 ?
Cu3 I1 2.67(3) . ?
Cu3 I1 3.039(9) 3_655 ?
Cu3 I2 2.978(12) . ?
Cu3 P1 2.249(6) 1_554 ?
I1 Cu1 1.888(3) 3_655 ?
I1 Cu1 2.673(4) 2_665 ?
I1 Cu2 2.017(3) 3_655 ?
I1 Cu3 2.138(9) 3_655 ?
I1 Cu3 2.59(3) 2_665 ?
I1 Cu3 3.039(9) 4_565 ?
I1 I2 1.2319(19) 3_655 ?
I2 I1 1.2319(19) 4_565 ?
P1 Cu3 2.249(6) 1_556 ?
P1 Cu3 2.249(6) 3_656 ?
P1 Cu3 2.249(6) 4_566 ?
P1 Cu3 2.249(6) 2_666 ?
P1 C1 1.706(16) 2_665 ?
P1 C1 1.706(16) . ?
P1 C1 1.706(15) 4_565 ?
P1 C1 1.706(16) 3_655 ?
P2 Cu1 2.697(6) 3_655 ?
P2 Cu2 2.529(6) 4_565 ?
P2 P2 1.484(6) 3_655 ?
P2 P2 1.484(6) 4_565 ?
P2 P2 2.099(9) 2_665 ?
P2 C1 1.738(15) . ?
C1 C1 1.88(2) 3_655 ?
C1 C1 1.88(2) 4_565 ?
C1 C11 1.47(2) . ?
C11 C12 1.42(3) . ?
C11 C16 1.40(3) . ?
C12 C13 1.39(3) . ?
C12 C121 1.62(3) . ?
C13 C14 1.31(3) . ?
C14 C15 1.47(3) . ?
C14 C141 1.39(4) . ?
C15 C16 1.39(3) . ?
C16 C121 1.62(2) 4_565 ?
C121 C16 1.62(2) 3_655 ?

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 Cu2 150.8(9) 4_565 . ?
N1A Cu1 I1 95.2(9) 4_565 2_665 ?
N1A Cu1 I2 121.2(11) 4_565 . ?
N1A Cu1 P2 109.8(11) 4_565 . ?
N1A Cu1 P2 95.6(11) 4_565 4_565 ?
Cu2 Cu1 N1A 62.7(10) 4_565 4_565 ?
Cu2 Cu1 Cu2 136.4(3) 4_565 . ?
Cu2 Cu1 N1B 79.0(8) 4_565 . ?
Cu2 Cu1 I1 128.3(3) 4_565 4_565 ?
Cu2 Cu1 I1 42.1(2) 4_565 2_665 ?
Cu2 Cu1 I1 113.09(14) . 2_665 ?
Cu2 Cu1 I2 140.6(3) 4_565 . ?
Cu2 Cu1 I2 61.68(11) . . ?
Cu2 Cu1 P2 91.1(3) 4_565 . ?
Cu2 Cu1 P2 58.1(2) 4_565 4_565 ?
Cu2 Cu1 P2 84.47(15) . 4_565 ?
N1B Cu1 N1A 16.4(13) . 4_565 ?
N1B Cu1 Cu2 137.9(7) . . ?
N1B Cu1 I1 109.0(7) . 2_665 ?
N1B Cu1 I2 108.4(8) . . ?
N1B Cu1 P2 112.8(7) . . ?
N1B Cu1 P2 106.9(8) . 4_565 ?
I1 Cu1 N1A 142.2(11) 4_565 4_565 ?
I1 Cu1 Cu2 51.66(11) 4_565 . ?
I1 Cu1 N1B 131.8(8) 4_565 . ?
I1 Cu1 I1 86.23(12) 4_565 2_665 ?
I1 Cu1 I2 24.28(7) 4_565 . ?
I1 Cu1 I2 101.76(10) 2_665 . ?
I1 Cu1 P2 106.1(2) 4_565 . ?
I1 Cu1 P2 121.21(17) 4_565 4_565 ?
I1 Cu1 P2 76.82(14) 2_665 4_565 ?
I2 Cu1 P2 142.96(17) . 4_565 ?
P2 Cu1 Cu2 57.22(16) . . ?
P2 Cu1 I1 105.29(17) . 2_665 ?
P2 Cu1 I2 118.7(2) . . ?
P2 Cu1 P2 33.38(18) . 4_565 ?
C1A N1A Cu1 146(3) . 3_655 ?
C1A N1A Cu2 170(3) . . ?
C1A N1A C1B 33(2) . 3_655 ?
Cu2 N1A Cu1 27.7(5) . 3_655 ?
N1B N1A Cu1 53(4) 3_655 3_655 ?
N1B N1A C1A 95(6) 3_655 . ?
N1B N1A Cu2 81(5) 3_655 . ?
N1B N1A C1B 65(5) 3_655 3_655 ?
C1B N1A Cu1 118(3) 3_655 3_655 ?
C1B N1A Cu2 145(3) 3_655 . ?
N1A C1A C2A 177(5) . . ?
N1A C1A N1B 30.0(19) . 3_655 ?
N1A C1A C2B 157(4) . 3_655 ?
N1B C1A C2A 152(4) 3_655 . ?
N1B C1A C2B 138(4) 3_655 3_655 ?
C1B C1A N1A 77(5) 3_655 . ?
C1B C1A C2A 106(7) 3_655 . ?
C1B C1A N1B 51(5) 3_655 3_655 ?
C1B C1A C2B 87(7) 3_655 3_655 ?
C2B C1A C2A 25(3) 3_655 . ?
C1A C2A C1B 21(2) . 3_655 ?
C2B C2A C1A 72(7) 3_655 . ?
C2B C2A C1B 57(7) 3_655 3_655 ?
Cu1 Cu2 Cu1 132.6(3) 3_655 . ?
Cu1 Cu2 N1A 89.6(10) 3_655 . ?
Cu1 Cu2 N1B 70.2(7) 3_655 3_655 ?
Cu1 Cu2 I1 117.3(3) 3_655 4_565 ?
Cu1 Cu2 I1 33.6(2) 3_655 . ?
Cu1 Cu2 I1 109.42(14) . . ?
Cu1 Cu2 I2 127.6(3) 3_655 . ?
Cu1 Cu2 I2 61.67(12) . . ?
Cu1 Cu2 P2 99.1(3) 3_655 . ?
Cu1 Cu2 P2 64.2(2) 3_655 3_655 ?
N1A Cu2 Cu1 136.4(10) . . ?
N1A Cu2 N1B 19.5(9) . 3_655 ?
N1A Cu2 I1 113.4(11) . . ?
N1A Cu2 I2 104.4(10) . . ?
N1A Cu2 P2 116.6(12) . . ?
N1A Cu2 P2 109.4(10) . 3_655 ?
N1B Cu2 Cu1 155.5(8) 3_655 . ?
N1B Cu2 I1 95.0(8) 3_655 . ?
N1B Cu2 I2 115.1(6) 3_655 . ?
N1B Cu2 P2 119.4(7) 3_655 . ?
N1B Cu2 P2 100.5(6) 3_655 3_655 ?
I1 Cu2 Cu1 47.23(11) 4_565 . ?
I1 Cu2 N1A 130.2(10) 4_565 . ?
I1 Cu2 N1B 138.5(6) 4_565 3_655 ?
I1 Cu2 I1 83.70(11) 4_565 . ?
I1 Cu2 I2 25.85(7) 4_565 . ?
I1 Cu2 I2 97.10(10) . . ?
I1 Cu2 P2 100.40(19) 4_565 . ?
I1 Cu2 P2 119.83(18) 4_565 3_655 ?
P2 Cu2 Cu1 55.65(16) . . ?
P2 Cu2 Cu1 85.72(15) 3_655 . ?
P2 Cu2 I1 106.75(17) . . ?
P2 Cu2 I1 79.67(15) 3_655 . ?
P2 Cu2 I2 117.1(2) . . ?
P2 Cu2 I2 144.37(18) 3_655 . ?
P2 Cu2 P2 35.32(18) . 3_655 ?
Cu1 N1B Cu2 30.8(4) . 4_565 ?
N1A N1B Cu1 111(5) 4_565 . ?
N1A N1B C1A 55(5) 4_565 4_565 ?
N1A N1B Cu2 80(5) 4_565 4_565 ?
N1A N1B C1B 80(5) 4_565 . ?
C1A N1B Cu1 163(3) 4_565 . ?
C1A N1B Cu2 134(3) 4_565 4_565 ?
C1B N1B Cu1 169(3) . . ?
C1B N1B C1A 28(2) . 4_565 ?
C1B N1B Cu2 159(3) . 4_565 ?
N1A C1B C2A 123(4) 4_565 4_565 ?
N1A C1B C2B 134(4) 4_565 . ?
C1A C1B N1A 70(5) 4_565 4_565 ?
C1A C1B C2A 53(6) 4_565 4_565 ?
C1A C1B N1B 101(7) 4_565 . ?
C1A C1B C2B 68(6) 4_565 . ?
N1B C1B N1A 35(2) . 4_565 ?
N1B C1B C2A 150(4) . 4_565 ?
N1B C1B C2B 169(4) . . ?
C2B C1B C2A 20(2) . 4_565 ?
C1A C2B C1B 25.4(16) 4_565 . ?
C2A C2B C1A 83(8) 4_565 4_565 ?
C2A C2B C1B 103(8) 4_565 . ?
Cu3 Cu3 Cu3 90.004(7) 3_655 4_565 ?
Cu3 Cu3 Cu3 45.002(16) 3_655 2_665 ?
Cu3 Cu3 Cu3 45.002(4) 4_565 2_665 ?
Cu3 Cu3 I1 120(4) 3_655 4_565 ?
Cu3 Cu3 I1 129(4) 4_565 4_565 ?
Cu3 Cu3 I1 143.1(7) 2_665 4_565 ?
Cu3 Cu3 I1 122(3) 3_655 2_665 ?
Cu3 Cu3 I1 46(3) 4_565 2_665 ?
Cu3 Cu3 I1 83(4) 2_665 2_665 ?
Cu3 Cu3 I1 38(3) 3_655 . ?
Cu3 Cu3 I1 113(3) 4_565 . ?
Cu3 Cu3 I1 74(3) 2_665 . ?
Cu3 Cu3 I1 54(3) 3_655 3_655 ?
Cu3 Cu3 I1 46(3) 4_565 3_655 ?
Cu3 Cu3 I1 25.0(6) 2_665 3_655 ?
Cu3 Cu3 I2 125(5) 3_655 . ?
Cu3 Cu3 I2 141(4) 4_565 . ?
Cu3 Cu3 I2 162(2) 2_665 . ?
Cu3 Cu3 P1 80.54(12) 3_655 1_554 ?
Cu3 Cu3 P1 80.54(12) 4_565 1_554 ?
Cu3 Cu3 P1 76.56(17) 2_665 1_554 ?
I1 Cu3 I1 83.7(7) 4_565 2_665 ?
I1 Cu3 I1 81.7(9) 4_565 . ?
I1 Cu3 I1 117.08(18) 2_665 . ?
I1 Cu3 I1 118.91(17) 4_565 3_655 ?
I1 Cu3 I1 68.0(5) 2_665 3_655 ?
I1 Cu3 I1 67.1(2) . 3_655 ?
I1 Cu3 I2 20.57(15) 4_565 . ?
I1 Cu3 I2 96.2(5) 2_665 . ?
I1 Cu3 I2 90.4(8) . . ?
I1 Cu3 P1 139.7(5) 4_565 1_554 ?
I2 Cu3 I1 139.2(2) . 3_655 ?
P1 Cu3 I1 116.6(14) 1_554 2_665 ?
P1 Cu3 I1 113.5(11) 1_554 . ?
P1 Cu3 I1 101.3(3) 1_554 3_655 ?
P1 Cu3 I2 119.1(4) 1_554 . ?
Cu1 I1 Cu1 92.86(14) 3_655 2_665 ?
Cu1 I1 Cu2 81.12(13) 3_655 3_655 ?
Cu1 I1 Cu2 18.07(12) 3_655 . ?
Cu1 I1 Cu2 97.78(9) 2_665 . ?
Cu1 I1 Cu3 109.8(8) 3_655 3_655 ?
Cu1 I1 Cu3 113.7(3) 3_655 2_665 ?
Cu1 I1 Cu3 97.61(15) 3_655 . ?
Cu1 I1 Cu3 102.7(5) 3_655 4_565 ?
Cu1 I1 Cu3 82.2(5) 2_665 4_565 ?
Cu2 I1 Cu1 20.59(11) 3_655 2_665 ?
Cu2 I1 Cu2 91.27(14) 3_655 . ?
Cu2 I1 Cu3 111.4(6) 3_655 3_655 ?
Cu2 I1 Cu3 97.8(4) 3_655 2_665 ?
Cu2 I1 Cu3 112.5(5) 3_655 . ?
Cu2 I1 Cu3 101.3(4) 3_655 4_565 ?
Cu2 I1 Cu3 86.1(6) . 4_565 ?
Cu3 I1 Cu1 91.5(7) 3_655 2_665 ?
Cu3 I1 Cu1 77.6(3) 2_665 2_665 ?
Cu3 I1 Cu1 94.3(5) . 2_665 ?
Cu3 I1 Cu2 92.2(8) 3_655 . ?
Cu3 I1 Cu2 97.7(3) 2_665 . ?
Cu3 I1 Cu2 79.92(12) . . ?
Cu3 I1 Cu3 14.4(6) 3_655 2_665 ?
Cu3 I1 Cu3 12.4(9) 3_655 . ?
Cu3 I1 Cu3 22.9(4) 2_665 . ?
Cu3 I1 Cu3 11.93(14) 3_655 4_565 ?
Cu3 I1 Cu3 12.0(5) 2_665 4_565 ?
Cu3 I1 Cu3 12.9(2) . 4_565 ?
I2 I1 Cu1 116.66(15) 3_655 3_655 ?
I2 I1 Cu1 117.96(13) 3_655 2_665 ?
I2 I1 Cu2 108.59(14) 3_655 3_655 ?
I2 I1 Cu2 127.24(13) 3_655 . ?
I2 I1 Cu3 121.9(3) 3_655 3_655 ?
I2 I1 Cu3 125.6(4) 3_655 2_665 ?
I2 I1 Cu3 129.6(4) 3_655 . ?
I2 I1 Cu3 133.2(2) 3_655 4_565 ?
Cu1 I2 Cu2 56.65(9) . . ?
Cu1 I2 Cu3 71.1(4) . . ?
Cu2 I2 Cu3 74.5(3) . . ?
I1 I2 Cu1 39.06(10) 4_565 . ?
I1 I2 Cu2 45.56(10) 4_565 . ?
I1 I2 Cu3 37.58(16) 4_565 . ?
Cu3 P1 Cu3 18.9(2) 1_556 3_656 ?
Cu3 P1 Cu3 18.9(2) 1_556 4_566 ?
Cu3 P1 Cu3 26.9(3) 3_656 4_566 ?
Cu3 P1 Cu3 26.9(3) 1_556 2_666 ?
Cu3 P1 Cu3 18.9(2) 3_656 2_666 ?
Cu3 P1 Cu3 18.9(2) 4_566 2_666 ?
C1 P1 Cu3 142.1(6) 2_665 1_556 ?
C1 P1 Cu3 115.2(6) . 1_556 ?
C1 P1 Cu3 127.3(11) 4_565 1_556 ?
C1 P1 Cu3 127.5(11) 3_655 1_556 ?
C1 P1 Cu3 127.5(11) 2_665 3_656 ?
C1 P1 Cu3 127.3(11) . 3_656 ?
C1 P1 Cu3 142.1(6) 4_565 3_656 ?
C1 P1 Cu3 115.2(6) 3_655 3_656 ?
C1 P1 Cu3 127.3(11) 2_665 4_566 ?
C1 P1 Cu3 127.5(11) . 4_566 ?
C1 P1 Cu3 115.2(6) 4_565 4_566 ?
C1 P1 Cu3 142.1(6) 3_655 4_566 ?
C1 P1 Cu3 115.2(6) 2_665 2_666 ?
C1 P1 Cu3 142.1(6) . 2_666 ?
C1 P1 Cu3 127.5(11) 4_565 2_666 ?
C1 P1 Cu3 127.3(11) 3_655 2_666 ?
C1 P1 C1 102.7(11) 2_665 . ?
C1 P1 C1 67.0(6) 2_665 4_565 ?
C1 P1 C1 67.0(6) . 4_565 ?
C1 P1 C1 67.0(6) 2_665 3_655 ?
C1 P1 C1 67.0(6) . 3_655 ?
C1 P1 C1 102.7(11) 4_565 3_655 ?
Cu1 P2 Cu1 84.18(16) . 3_655 ?
Cu1 P2 Cu2 67.13(15) . . ?
Cu1 P2 Cu2 24.73(12) . 4_565 ?
Cu2 P2 Cu1 22.79(11) . 3_655 ?
Cu2 P2 Cu1 100.87(17) 4_565 3_655 ?
Cu2 P2 Cu2 88.52(17) . 4_565 ?
P2 P2 Cu1 131.83(14) 3_655 . ?
P2 P2 Cu1 89.0(3) 4_565 . ?
P2 P2 Cu1 117.4(2) 2_665 . ?
P2 P2 Cu1 57.6(3) 3_655 3_655 ?
P2 P2 Cu1 124.3(2) 4_565 3_655 ?
P2 P2 Cu1 91.1(3) 2_665 3_655 ?
P2 P2 Cu2 80.1(3) 3_655 . ?
P2 P2 Cu2 134.59(13) 4_565 . ?
P2 P2 Cu2 112.0(3) 2_665 . ?
P2 P2 Cu2 130.06(18) 3_655 4_565 ?
P2 P2 Cu2 64.6(3) 4_565 4_565 ?
P2 P2 Cu2 98.7(3) 2_665 4_565 ?
P2 P2 P2 90.000(3) 3_655 4_565 ?
P2 P2 P2 45.000(2) 3_655 2_665 ?
P2 P2 P2 45.000(2) 4_565 2_665 ?
P2 P2 C1 97.3(6) 3_655 . ?
P2 P2 C1 95.8(6) 4_565 . ?
C1 P2 Cu1 130.6(7) . . ?
C1 P2 Cu1 129.2(7) . 3_655 ?
C1 P2 Cu2 129.2(6) . . ?
C1 P2 Cu2 125.9(7) . 4_565 ?
C1 P2 P2 99.3(6) . 2_665 ?
P1 C1 P2 119.3(10) . . ?
P1 C1 C1 56.5(3) . 3_655 ?
P1 C1 C1 56.5(3) . 4_565 ?
P2 C1 C1 82.8(6) . 3_655 ?
P2 C1 C1 84.0(5) . 4_565 ?
C1 C1 C1 89.999(11) 3_655 4_565 ?
C11 C1 P1 121.6(12) . . ?
C11 C1 P2 119.1(12) . . ?
C11 C1 C1 132.7(17) . 3_655 ?
C11 C1 C1 130.8(17) . 4_565 ?
C12 C11 C1 122.6(18) . . ?
C16 C11 C1 120.6(17) . . ?
C16 C11 C12 116.7(17) . . ?
C11 C12 C121 116.0(16) . . ?
C13 C12 C11 121(2) . . ?
C13 C12 C121 123.0(17) . . ?
C14 C13 C12 123(2) . . ?
C13 C14 C15 117.6(19) . . ?
C13 C14 C141 117(3) . . ?
C141 C14 C15 125(3) . . ?
C16 C15 C14 119.6(19) . . ?
C11 C16 C121 119.8(15) . 4_565 ?
C15 C16 C11 121.3(19) . . ?
C15 C16 C121 118.1(18) . 4_565 ?
C16 C121 C12 149.8(14) 3_655 . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.154

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_solv
_database_code_depnum_ccdc_archive 'CCDC 1056480'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'[(P3 C2 tBu) Cu6 I7 (C H3 C N)5]*0.5(C6 H14)*0.4(C4 H10 O)*0.5(C H3 C N)'
_chemical_formula_moiety         
'(C30 H37 Cu7 I6 N5 P3), 0.5(C6 H14), 0.4(C4 H10 O), 0.5(C H3 C N)'
_chemical_formula_sum            'C35.60 H49.50 Cu7 I6 N5.50 O0.40 P3'
_chemical_formula_weight         1860.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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                   11.9259(10)
_cell_length_b                   12.3005(7)
_cell_length_c                   20.8887(11)
_cell_angle_alpha                79.096(5)
_cell_angle_beta                 89.381(5)
_cell_angle_gamma                64.029(7)
_cell_volume                     2696.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.1(4)
_cell_measurement_reflns_used    7873
_cell_measurement_theta_min      4.0440
_cell_measurement_theta_max      73.8200

_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2442
_exptl_crystal_size_mid          0.0851
_exptl_crystal_size_min          0.0501
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 3 2 0.0251 8.0002 2.9997 1.9982 0.0933 1.0052 -0.2842
-8 -3 -2 0.0251 -8.0002 -2.9997 -1.9982 -0.0933 -1.0052 0.2842
3 7 8 0.0435 3.0002 6.9998 7.9987 0.6572 0.4894 0.5341
7 0 1 0.0273 7.0001 -0.0002 0.9986 -0.0192 0.8249 -0.5965
-7 0 -1 0.0273 -7.0001 0.0002 -0.9986 0.0192 -0.8249 0.5965
5 0 8 0.0852 5.0001 -0.0002 7.9988 0.5047 0.5760 -0.6062
4 8 -1 0.0732 4.0001 7.9998 -1.0012 0.0219 0.6451 0.8145
-4 -8 1 0.0732 -4.0001 -7.9998 1.0012 -0.0219 -0.6451 -0.8145
-1 -2 -14 0.0631 -1.0001 -1.9999 -13.9992 -1.0196 -0.1354 0.1486
2 -5 -8 0.0209 1.9999 -5.0000 -7.9998 -0.6856 0.1439 -0.6634
-2 5 9 0.0643 -1.9999 5.0000 8.9998 0.7567 -0.1457 0.6387
1 -7 -6 0.0309 0.9999 -6.9999 -5.9996 -0.5665 -0.0206 -0.9103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1742
_exptl_absorpt_coefficient_mu    31.041
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Micro-source X-ray tube'
_diffrn_source_type              'SuperNova X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1818
_diffrn_reflns_number            16228
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10356
_reflns_number_gt                8315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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     
;
 w=1/[σ²(Fo²)+(0.0972P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     difmap
_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         10356
_refine_ls_number_parameters     534
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Cu1 Cu 0.52475(10) 0.02693(11) 0.26832(6) 0.0232(3) Uani 1 1 d . . . . .
Cu2 Cu 0.63321(10) 0.06435(12) 0.35884(6) 0.0249(3) Uani 1 1 d . . . . .
Cu3 Cu 0.73617(10) 0.28828(12) 0.21606(7) 0.0262(3) Uani 1 1 d . . . . .
Cu4 Cu 0.60993(11) 0.25367(12) 0.13287(6) 0.0262(3) Uani 1 1 d . . . . .
Cu5 Cu 0.92501(11) -0.15180(13) 0.31280(7) 0.0321(3) Uani 1 1 d . . . . .
Cu6 Cu 0.81949(12) 0.02871(13) 0.20112(7) 0.0311(3) Uani 1 1 d . . . . .
Cu7 Cu 1.11047(11) -0.37654(12) 0.30121(7) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.3852(6) -0.0162(7) 0.2636(4) 0.0266(15) Uani 1 1 d . . . . .
N2 N 0.6259(7) 0.0697(8) 0.4517(4) 0.0314(17) Uani 1 1 d . . . . .
N3 N 0.7850(7) 0.4208(8) 0.2200(4) 0.0357(19) Uani 1 1 d . . . . .
N4 N 0.5092(7) 0.3438(7) 0.0496(4) 0.0297(17) Uani 1 1 d . . . . .
N5 N 1.0010(7) -0.4559(8) 0.3429(5) 0.045(2) Uani 1 1 d . . . . .
I1 I 0.83693(4) 0.09373(5) 0.31580(3) 0.02419(13) Uani 1 1 d . . . . .
I2 I 0.71300(4) -0.16937(5) 0.34552(3) 0.02459(13) Uani 1 1 d . . . . .
I3 I 0.61454(4) 0.03024(5) 0.15247(3) 0.02562(13) Uani 1 1 d . . . . .
I4 I 0.85592(4) 0.19934(5) 0.11339(3) 0.02788(14) Uani 1 1 d . . . . .
I5 I 0.99388(4) -0.19433(5) 0.19576(3) 0.02594(13) Uani 1 1 d . . . . .
I6 I 1.12708(5) -0.26215(6) 0.39354(3) 0.03652(16) Uani 1 1 d . . . . .
P1 P 0.47586(16) 0.21937(18) 0.28727(10) 0.0198(4) Uani 1 1 d . . . . .
P2 P 0.52836(17) 0.33894(18) 0.22268(10) 0.0205(4) Uani 1 1 d . . . . .
P3 P 0.28495(18) 0.47949(19) 0.27448(11) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.3337(7) 0.3247(8) 0.3074(4) 0.0209(16) Uani 1 1 d . . . . .
C2 C 0.4027(7) 0.4807(8) 0.2248(4) 0.0230(16) Uani 1 1 d . . . . .
C11 C 0.2526(7) 0.2804(7) 0.3470(4) 0.0213(16) Uani 1 1 d . . . . .
C12 C 0.1696(7) 0.2484(8) 0.3161(4) 0.0239(17) Uani 1 1 d . . . . .
C13 C 0.1014(7) 0.1954(8) 0.3540(4) 0.0268(18) Uani 1 1 d . . . . .
H13A H 0.0476 0.1722 0.3330 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1116(7) 0.1764(8) 0.4221(4) 0.0279(19) Uani 1 1 d . . . . .
C15 C 0.1850(7) 0.2158(8) 0.4513(4) 0.0244(17) Uani 1 1 d . . . . .
H15A H 0.1880 0.2070 0.4975 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2565(6) 0.2691(8) 0.4159(4) 0.0214(16) Uani 1 1 d . . . . .
C17 C 0.1488(8) 0.2759(9) 0.2425(4) 0.0280(18) Uani 1 1 d . . . . .
H17A H 0.0902 0.2459 0.2299 0.042 Uiso 1 1 calc R U . . .
H17B H 0.2287 0.2344 0.2239 0.042 Uiso 1 1 calc R U . . .
H17C H 0.1139 0.3653 0.2259 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3299(8) 0.3164(9) 0.4491(4) 0.0292(19) Uani 1 1 d . . . . .
H18A H 0.3382 0.2844 0.4964 0.044 Uiso 1 1 calc R U . . .
H18B H 0.2867 0.4069 0.4402 0.044 Uiso 1 1 calc R U . . .
H18C H 0.4131 0.2893 0.4327 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0435(9) 0.1110(10) 0.4611(5) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.0671 0.0965 0.5078 0.053 Uiso 1 1 calc R U . . .
H19B H 0.0663 0.0317 0.4483 0.053 Uiso 1 1 calc R U . . .
H19C H -0.0470 0.1623 0.4524 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3955(7) 0.5970(8) 0.1834(4) 0.0248(17) Uani 1 1 d . . . . .
C22 C 0.3265(7) 0.6426(8) 0.1216(4) 0.0274(18) Uani 1 1 d . . . . .
C23 C 0.3288(9) 0.7477(9) 0.0819(5) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.2828 0.7801 0.0403 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3963(10) 0.8061(8) 0.1016(5) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.4556(10) 0.7631(9) 0.1633(5) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.4985 0.8045 0.1778 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4555(8) 0.6604(8) 0.2059(4) 0.0270(18) Uani 1 1 d . . . . .
C27 C 0.2529(8) 0.5846(10) 0.0981(5) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.3054 0.4955 0.1036 0.051 Uiso 1 1 calc R U . . .
H27B H 0.2251 0.6206 0.0518 0.051 Uiso 1 1 calc R U . . .
H27C H 0.1799 0.5996 0.1235 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5127(9) 0.6245(9) 0.2747(5) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.5698 0.5360 0.2848 0.049 Uiso 1 1 calc R U . . .
H28B H 0.4465 0.6423 0.3050 0.049 Uiso 1 1 calc R U . . .
H28C H 0.5592 0.6717 0.2794 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4071(17) 0.9124(11) 0.0549(7) 0.070(5) Uani 1 1 d . . . . .
H29A H 0.3777 0.9847 0.0752 0.105 Uiso 0.5 1 calc R U P . .
H29B H 0.3558 0.9333 0.0141 0.105 Uiso 0.5 1 calc R U P . .
H29C H 0.4947 0.8874 0.0456 0.105 Uiso 0.5 1 calc R U P . .
H29D H 0.4410 0.8855 0.0147 0.105 Uiso 0.5 1 calc R U P . .
H29E H 0.4630 0.9370 0.0759 0.105 Uiso 0.5 1 calc R U P . .
H29F H 0.3241 0.9829 0.0443 0.105 Uiso 0.5 1 calc R U P . .
C31 C 0.8002(9) 0.5071(9) 0.2115(5) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.8235(13) 0.6195(13) 0.1995(7) 0.059(3) Uani 1 1 d . . . . .
H32A H 0.9075 0.5974 0.2183 0.089 Uiso 1 1 calc R U . . .
H32B H 0.7611 0.6832 0.2199 0.089 Uiso 1 1 calc R U . . .
H32C H 0.8173 0.6513 0.1523 0.089 Uiso 1 1 calc R U . . .
C41 C 0.4427(7) 0.3868(8) 0.0027(4) 0.0249(17) Uani 1 1 d . . . . .
C42 C 0.3601(9) 0.4403(9) -0.0551(5) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.2960 0.4103 -0.0516 0.057 Uiso 0.5 1 calc R U P . .
H42B H 0.4074 0.4169 -0.0930 0.057 Uiso 0.5 1 calc R U P . .
H42C H 0.3198 0.5304 -0.0606 0.057 Uiso 0.5 1 calc R U P . .
H42D H 0.3862 0.4948 -0.0852 0.057 Uiso 0.5 1 calc R U P . .
H42E H 0.2747 0.4882 -0.0439 0.057 Uiso 0.5 1 calc R U P . .
H42F H 0.3623 0.3747 -0.0762 0.057 Uiso 0.5 1 calc R U P . .
C51 C 0.9487(10) -0.4875(10) 0.3801(8) 0.070(5) Uani 1 1 d . . . . .
C52B C 0.893(3) -0.522(3) 0.4434(15) 0.047(8) Uani 0.45 1 d . U P A 1
H52A H 0.9079 -0.4827 0.4771 0.070 Uiso 0.45 1 calc R U P A 1
H52B H 0.9332 -0.6115 0.4586 0.070 Uiso 0.45 1 calc R U P A 1
H52C H 0.8029 -0.4922 0.4346 0.070 Uiso 0.45 1 calc R U P A 1
C52A C 0.865(2) -0.535(3) 0.4124(18) 0.068(9) Uani 0.55 1 d . U P A 2
H52D H 0.9041 -0.6255 0.4185 0.102 Uiso 0.55 1 calc R U P A 2
H52E H 0.7857 -0.5003 0.3852 0.102 Uiso 0.55 1 calc R U P A 2
H52F H 0.8483 -0.5118 0.4551 0.102 Uiso 0.55 1 calc R U P A 2
C61 C 0.2992(8) -0.0323(9) 0.2519(5) 0.0298(19) Uani 1 1 d . . . . .
C62 C 0.1931(10) -0.0550(11) 0.2394(6) 0.046(3) Uani 1 1 d . . . . .
H62A H 0.1956 -0.0749 0.1960 0.070 Uiso 1 1 calc R U . . .
H62B H 0.1155 0.0189 0.2412 0.070 Uiso 1 1 calc R U . . .
H62C H 0.1965 -0.1245 0.2726 0.070 Uiso 1 1 calc R U . . .
C71 C 0.6228(8) 0.0776(9) 0.5051(5) 0.032(2) Uani 1 1 d . . . . .
C72 C 0.6200(10) 0.0888(12) 0.5729(5) 0.049(3) Uani 1 1 d . . . . .
H72A H 0.6638 0.1374 0.5801 0.073 Uiso 1 1 calc R U . . .
H72B H 0.6614 0.0064 0.6010 0.073 Uiso 1 1 calc R U . . .
H72C H 0.5329 0.1304 0.5834 0.073 Uiso 1 1 calc R U . . .
N1A N 1.192(3) 0.247(3) -0.0376(17) 0.086(9) Uiso 0.5 1 d . . P B 1
C1A C 1.151(3) 0.179(3) -0.0277(14) 0.059(6) Uiso 0.5 1 d . . P B 1
C2A C 1.099(3) 0.092(3) -0.0170(15) 0.065(7) Uiso 0.5 1 d . . P B 1
H2A1 H 1.0262 0.1210 -0.0483 0.097 Uiso 0.5 1 calc R U P B 1
H2A2 H 1.0731 0.0843 0.0276 0.097 Uiso 0.5 1 calc R U P B 1
H2A3 H 1.1624 0.0115 -0.0232 0.097 Uiso 0.5 1 calc R U P B 1
O1S O 0.110(3) 0.384(3) -0.0365(15) 0.084(8) Uiso 0.4 1 d . . P C -2
C11S C 0.174(4) 0.246(4) -0.003(2) 0.074(11) Uiso 0.4 1 d . . P C -2
H11A H 0.1198 0.2253 0.0279 0.089 Uiso 0.4 1 calc R U P C -2
H11B H 0.1941 0.1933 -0.0361 0.089 Uiso 0.4 1 calc R U P C -2
C12S C 0.271(3) 0.233(3) 0.0256(17) 0.059(8) Uiso 0.4 1 d . . P C -2
H12A H 0.3186 0.1459 0.0473 0.088 Uiso 0.4 1 calc R U P C -2
H12B H 0.2484 0.2847 0.0584 0.088 Uiso 0.4 1 calc R U P C -2
H12C H 0.3211 0.2569 -0.0059 0.088 Uiso 0.4 1 calc R U P C -2
C13S C 0.039(4) 0.439(4) 0.069(2) 0.081(8) Uiso 0.4 1 d . . P C -2
H13B H -0.0431 0.4911 0.0824 0.122 Uiso 0.4 1 calc R U P C -2
H13C H 0.0977 0.4725 0.0762 0.122 Uiso 0.4 1 calc R U P C -2
H13D H 0.0699 0.3547 0.0940 0.122 Uiso 0.4 1 calc R U P C -2
C14S C 0.027(5) 0.439(4) 0.001(2) 0.081(8) Uiso 0.4 1 d . . P C -2
H14A H -0.0385 0.4121 -0.0035 0.097 Uiso 0.4 1 calc R U P C -2
H14B H -0.0101 0.5277 -0.0211 0.097 Uiso 0.4 1 calc R U P C -2
C1S C 0.350(6) -0.346(6) 0.581(3) 0.078(7) Uiso 0.5 1 d . . P D -1
H1SA H 0.2597 -0.3165 0.5854 0.117 Uiso 0.5 1 calc R U P D -1
H1SB H 0.3640 -0.2834 0.5503 0.117 Uiso 0.5 1 calc R U P D -1
H1SC H 0.3937 -0.3635 0.6233 0.117 Uiso 0.5 1 calc R U P D -1
C2S C 0.394(2) -0.454(2) 0.5563(12) 0.048(5) Uiso 0.5 1 d . . P D -1
H2SA H 0.3257 -0.4665 0.5377 0.058 Uiso 0.5 1 calc R U P D -1
H2SB H 0.4481 -0.5278 0.5894 0.058 Uiso 0.5 1 calc R U P D -1
C3S C 0.475(4) -0.414(4) 0.499(2) 0.098(12) Uiso 0.5 1 d . . P D -1
H3SA H 0.4211 -0.3322 0.4710 0.117 Uiso 0.5 1 calc R U P D -1
H3SB H 0.5469 -0.4091 0.5190 0.117 Uiso 0.5 1 calc R U P D -1
C4S C 0.515(2) -0.500(3) 0.4627(13) 0.053(6) Uiso 0.5 1 d . . P D -1
H4SA H 0.5378 -0.4581 0.4231 0.063 Uiso 0.5 1 calc R U P D -1
H4SB H 0.4363 -0.5004 0.4488 0.063 Uiso 0.5 1 calc R U P D -1
C5S C 0.601(2) -0.623(2) 0.4660(11) 0.044(5) Uiso 0.5 1 d . . P D -1
H5SA H 0.6709 -0.6452 0.4985 0.053 Uiso 0.5 1 calc R U P D -1
H5SB H 0.5594 -0.6764 0.4810 0.053 Uiso 0.5 1 calc R U P D -1
C6S C 0.647(6) -0.644(6) 0.406(3) 0.078(7) Uiso 0.5 1 d . . P D -1
H6SA H 0.7046 -0.7315 0.4107 0.117 Uiso 0.5 1 calc R U P D -1
H6SB H 0.6920 -0.5940 0.3925 0.117 Uiso 0.5 1 calc R U P D -1
H6SC H 0.5778 -0.6206 0.3739 0.117 Uiso 0.5 1 calc R U P D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.964(7) . ?
Cu1 P1 2.289(2) . ?
Cu1 Cu2 2.5225(19) . ?
Cu1 I3 2.6363(13) . ?
Cu1 I2 2.7070(14) . ?
Cu2 N2 1.952(8) . ?
Cu2 P1 2.289(2) . ?
Cu2 I2 2.6736(14) . ?
Cu2 I1 2.7278(13) . ?
Cu3 N3 1.971(9) . ?
Cu3 P2 2.285(2) . ?
Cu3 Cu4 2.5229(19) . ?
Cu3 I1 2.6760(15) . ?
Cu3 I4 2.6997(13) . ?
Cu3 Cu6 2.9783(19) . ?
Cu4 N4 1.961(8) . ?
Cu4 P2 2.319(2) . ?
Cu4 I3 2.6770(15) . ?
Cu4 I4 2.7529(13) . ?
Cu4 Cu6 2.9091(19) . ?
Cu5 I6 2.6174(15) . ?
Cu5 I5 2.6437(15) . ?
Cu5 I2 2.7004(14) . ?
Cu5 Cu7 2.7347(18) . ?
Cu5 I1 2.7423(15) . ?
Cu5 Cu6 2.759(2) . ?
Cu6 I5 2.6417(14) . ?
Cu6 I3 2.6484(15) . ?
Cu6 I4 2.6978(15) . ?
Cu6 I1 2.7022(16) . ?
Cu7 N5 2.046(8) . ?
Cu7 P3 2.214(2) 1_645 ?
Cu7 I6 2.6490(16) . ?
Cu7 I5 2.6977(15) . ?
N1 C61 1.163(12) . ?
N2 C71 1.138(12) . ?
N3 C31 1.136(13) . ?
N4 C41 1.150(12) . ?
N5 C51 1.110(14) . ?
P1 C1 1.731(7) . ?
P1 P2 2.101(3) . ?
P2 C2 1.740(8) . ?
P3 C1 1.726(9) . ?
P3 C2 1.740(8) . ?
P3 Cu7 2.214(2) 1_465 ?
C1 C11 1.480(11) . ?
C2 C21 1.493(12) . ?
C11 C12 1.416(12) . ?
C11 C16 1.418(12) . ?
C12 C13 1.402(11) . ?
C12 C17 1.509(12) . ?
C13 C14 1.394(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.367(13) . ?
C14 C19 1.511(11) . ?
C15 C16 1.414(11) . ?
C15 H15A 0.9500 . ?
C16 C18 1.481(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.406(13) . ?
C21 C22 1.416(13) . ?
C22 C23 1.409(14) . ?
C22 C27 1.486(14) . ?
C23 C24 1.400(17) . ?
C23 H23A 0.9500 . ?
C24 C25 1.370(16) . ?
C24 C29 1.529(15) . ?
C25 C26 1.401(13) . ?
C25 H25A 0.9500 . ?
C26 C28 1.498(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C31 C32 1.502(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.421(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C51 C52A 1.47(3) . ?
C51 C52B 1.54(3) . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C61 C62 1.446(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 C72 1.446(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1A C1A 1.12(4) . ?
C1A C2A 1.44(4) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
O1S C14S 1.28(5) . ?
O1S C11S 1.54(5) . ?
C11S C12S 1.24(5) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S C14S 1.43(6) . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S H13D 0.9800 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C1S C2S 1.38(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.67(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.33(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.39(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.38(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

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 P1 116.5(2) . . ?
N1 Cu1 Cu2 134.2(2) . . ?
P1 Cu1 Cu2 56.57(7) . . ?
N1 Cu1 I3 107.5(2) . . ?
P1 Cu1 I3 103.87(7) . . ?
Cu2 Cu1 I3 118.19(5) . . ?
N1 Cu1 I2 106.7(2) . . ?
P1 Cu1 I2 117.92(7) . . ?
Cu2 Cu1 I2 61.37(4) . . ?
I3 Cu1 I2 103.05(4) . . ?
N2 Cu2 P1 117.9(2) . . ?
N2 Cu2 Cu1 140.9(3) . . ?
P1 Cu2 Cu1 56.57(7) . . ?
N2 Cu2 I2 109.1(3) . . ?
P1 Cu2 I2 119.26(8) . . ?
Cu1 Cu2 I2 62.71(4) . . ?
N2 Cu2 I1 108.6(2) . . ?
P1 Cu2 I1 101.47(7) . . ?
Cu1 Cu2 I1 110.34(5) . . ?
I2 Cu2 I1 97.34(4) . . ?
N3 Cu3 P2 116.0(2) . . ?
N3 Cu3 Cu4 134.0(3) . . ?
P2 Cu3 Cu4 57.42(6) . . ?
N3 Cu3 I1 114.2(3) . . ?
P2 Cu3 I1 100.62(7) . . ?
Cu4 Cu3 I1 111.68(6) . . ?
N3 Cu3 I4 101.7(2) . . ?
P2 Cu3 I4 120.84(8) . . ?
Cu4 Cu3 I4 63.51(4) . . ?
I1 Cu3 I4 103.30(4) . . ?
N3 Cu3 Cu6 146.6(2) . . ?
P2 Cu3 Cu6 97.34(7) . . ?
Cu4 Cu3 Cu6 63.21(5) . . ?
I1 Cu3 Cu6 56.79(4) . . ?
I4 Cu3 Cu6 56.48(4) . . ?
N4 Cu4 P2 114.9(2) . . ?
N4 Cu4 Cu3 138.0(3) . . ?
P2 Cu4 Cu3 56.13(6) . . ?
N4 Cu4 I3 105.1(2) . . ?
P2 Cu4 I3 107.53(7) . . ?
Cu3 Cu4 I3 116.76(6) . . ?
N4 Cu4 I4 108.3(2) . . ?
P2 Cu4 I4 117.42(7) . . ?
Cu3 Cu4 I4 61.37(4) . . ?
I3 Cu4 I4 102.09(4) . . ?
N4 Cu4 Cu6 146.1(2) . . ?
P2 Cu4 Cu6 98.49(7) . . ?
Cu3 Cu4 Cu6 66.05(5) . . ?
I3 Cu4 Cu6 56.42(4) . . ?
I4 Cu4 Cu6 56.83(4) . . ?
I6 Cu5 I5 107.34(4) . . ?
I6 Cu5 I2 121.04(6) . . ?
I5 Cu5 I2 115.09(6) . . ?
I6 Cu5 Cu7 59.28(4) . . ?
I5 Cu5 Cu7 60.18(4) . . ?
I2 Cu5 Cu7 110.89(6) . . ?
I6 Cu5 I1 104.39(6) . . ?
I5 Cu5 I1 111.39(5) . . ?
I2 Cu5 I1 96.36(4) . . ?
Cu7 Cu5 I1 152.59(6) . . ?
I6 Cu5 Cu6 141.68(6) . . ?
I5 Cu5 Cu6 58.50(4) . . ?
I2 Cu5 Cu6 96.13(5) . . ?
Cu7 Cu5 Cu6 118.64(6) . . ?
I1 Cu5 Cu6 58.84(4) . . ?
I5 Cu6 I3 102.88(5) . . ?
I5 Cu6 I4 109.64(5) . . ?
I3 Cu6 I4 104.34(5) . . ?
I5 Cu6 I1 112.73(5) . . ?
I3 Cu6 I1 123.91(5) . . ?
I4 Cu6 I1 102.65(5) . . ?
I5 Cu6 Cu5 58.57(4) . . ?
I3 Cu6 Cu5 112.04(6) . . ?
I4 Cu6 Cu5 143.36(6) . . ?
I1 Cu6 Cu5 60.27(4) . . ?
I5 Cu6 Cu4 147.13(7) . . ?
I3 Cu6 Cu4 57.36(4) . . ?
I4 Cu6 Cu4 58.67(4) . . ?
I1 Cu6 Cu4 100.07(5) . . ?
Cu5 Cu6 Cu4 149.59(6) . . ?
I5 Cu6 Cu3 152.53(6) . . ?
I3 Cu6 Cu3 103.67(5) . . ?
I4 Cu6 Cu3 56.54(4) . . ?
I1 Cu6 Cu3 55.95(4) . . ?
Cu5 Cu6 Cu3 116.21(6) . . ?
Cu4 Cu6 Cu3 50.73(4) . . ?
N5 Cu7 P3 109.5(2) . 1_645 ?
N5 Cu7 I6 100.6(3) . . ?
P3 Cu7 I6 118.31(8) 1_645 . ?
N5 Cu7 I5 113.3(3) . . ?
P3 Cu7 I5 110.09(8) 1_645 . ?
I6 Cu7 I5 104.88(5) . . ?
N5 Cu7 Cu5 88.5(2) . . ?
P3 Cu7 Cu5 161.88(9) 1_645 . ?
I6 Cu7 Cu5 58.15(4) . . ?
I5 Cu7 Cu5 58.24(4) . . ?
C61 N1 Cu1 170.5(8) . . ?
C71 N2 Cu2 176.7(9) . . ?
C31 N3 Cu3 167.3(9) . . ?
C41 N4 Cu4 171.1(8) . . ?
C51 N5 Cu7 160.0(14) . . ?
Cu3 I1 Cu6 67.25(4) . . ?
Cu3 I1 Cu2 102.52(4) . . ?
Cu6 I1 Cu2 93.01(4) . . ?
Cu3 I1 Cu5 128.12(5) . . ?
Cu6 I1 Cu5 60.89(4) . . ?
Cu2 I1 Cu5 82.07(4) . . ?
Cu2 I2 Cu5 83.86(4) . . ?
Cu2 I2 Cu1 55.91(4) . . ?
Cu5 I2 Cu1 105.86(4) . . ?
Cu1 I3 Cu6 91.28(4) . . ?
Cu1 I3 Cu4 98.69(4) . . ?
Cu6 I3 Cu4 66.22(4) . . ?
Cu6 I4 Cu3 66.98(4) . . ?
Cu6 I4 Cu4 64.50(4) . . ?
Cu3 I4 Cu4 55.11(4) . . ?
Cu6 I5 Cu5 62.93(4) . . ?
Cu6 I5 Cu7 124.48(4) . . ?
Cu5 I5 Cu7 61.58(4) . . ?
Cu5 I6 Cu7 62.56(4) . . ?
C1 P1 P2 100.2(3) . . ?
C1 P1 Cu1 127.4(3) . . ?
P2 P1 Cu1 119.57(10) . . ?
C1 P1 Cu2 126.3(3) . . ?
P2 P1 Cu2 115.57(10) . . ?
Cu1 P1 Cu2 66.86(7) . . ?
C2 P2 P1 100.5(3) . . ?
C2 P2 Cu3 130.0(3) . . ?
P1 P2 Cu3 119.05(11) . . ?
C2 P2 Cu4 129.0(3) . . ?
P1 P2 Cu4 109.87(11) . . ?
Cu3 P2 Cu4 66.45(7) . . ?
C1 P3 C2 103.7(4) . . ?
C1 P3 Cu7 121.5(2) . 1_465 ?
C2 P3 Cu7 134.8(3) . 1_465 ?
C11 C1 P3 121.7(5) . . ?
C11 C1 P1 119.9(6) . . ?
P3 C1 P1 118.2(4) . . ?
C21 C2 P3 122.1(5) . . ?
C21 C2 P2 120.6(5) . . ?
P3 C2 P2 117.3(5) . . ?
C12 C11 C16 119.0(7) . . ?
C12 C11 C1 119.9(7) . . ?
C16 C11 C1 121.1(7) . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 C17 119.2(8) . . ?
C11 C12 C17 120.8(7) . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C15 C14 C13 118.7(7) . . ?
C15 C14 C19 122.1(8) . . ?
C13 C14 C19 119.1(8) . . ?
C14 C15 C16 122.9(8) . . ?
C14 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C15 C16 C11 118.1(8) . . ?
C15 C16 C18 121.3(8) . . ?
C11 C16 C18 120.6(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 120.8(8) . . ?
C26 C21 C2 120.4(8) . . ?
C22 C21 C2 118.9(8) . . ?
C23 C22 C21 117.4(9) . . ?
C23 C22 C27 119.9(9) . . ?
C21 C22 C27 122.7(8) . . ?
C24 C23 C22 122.3(9) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C25 C24 C23 118.2(9) . . ?
C25 C24 C29 120.7(12) . . ?
C23 C24 C29 121.1(11) . . ?
C24 C25 C26 122.5(10) . . ?
C24 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C25 C26 C21 118.5(9) . . ?
C25 C26 C28 119.9(9) . . ?
C21 C26 C28 121.5(8) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C29 H29D 109.5 . . ?
H29A C29 H29D 141.1 . . ?
H29B C29 H29D 56.3 . . ?
H29C C29 H29D 56.3 . . ?
C24 C29 H29E 109.5 . . ?
H29A C29 H29E 56.3 . . ?
H29B C29 H29E 141.1 . . ?
H29C C29 H29E 56.3 . . ?
H29D C29 H29E 109.5 . . ?
C24 C29 H29F 109.5 . . ?
H29A C29 H29F 56.3 . . ?
H29B C29 H29F 56.3 . . ?
H29C C29 H29F 141.1 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N3 C31 C32 178.5(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 C42 179.7(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42D 109.5 . . ?
H42A C42 H42D 141.1 . . ?
H42B C42 H42D 56.3 . . ?
H42C C42 H42D 56.3 . . ?
C41 C42 H42E 109.5 . . ?
H42A C42 H42E 56.3 . . ?
H42B C42 H42E 141.1 . . ?
H42C C42 H42E 56.3 . . ?
H42D C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
H42A C42 H42F 56.3 . . ?
H42B C42 H42F 56.3 . . ?
H42C C42 H42F 141.1 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
N5 C51 C52A 163(3) . . ?
N5 C51 C52B 166(2) . . ?
C51 C52B H52A 109.5 . . ?
C51 C52B H52B 109.5 . . ?
H52A C52B H52B 109.5 . . ?
C51 C52B H52C 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N1 C61 C62 178.2(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C71 C72 179.1(12) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1A C1A C2A 178(4) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C14S O1S C11S 107(4) . . ?
C12S C11S O1S 104(4) . . ?
C12S C11S H11A 110.9 . . ?
O1S C11S H11A 110.9 . . ?
C12S C11S H11B 110.9 . . ?
O1S C11S H11B 110.9 . . ?
H11A C11S H11B 109.0 . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14S C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C14S C13S H13D 109.5 . . ?
H13B C13S H13D 109.5 . . ?
H13C C13S H13D 109.5 . . ?
O1S C14S C13S 130(5) . . ?
O1S C14S H14A 104.7 . . ?
C13S C14S H14A 104.7 . . ?
O1S C14S H14B 104.7 . . ?
C13S C14S H14B 104.7 . . ?
H14A C14S H14B 105.7 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 97(3) . . ?
C1S C2S H2SA 112.4 . . ?
C3S C2S H2SA 112.4 . . ?
C1S C2S H2SB 112.4 . . ?
C3S C2S H2SB 112.4 . . ?
H2SA C2S H2SB 110.0 . . ?
C4S C3S C2S 107(3) . . ?
C4S C3S H3SA 110.3 . . ?
C2S C3S H3SA 110.3 . . ?
C4S C3S H3SB 110.3 . . ?
C2S C3S H3SB 110.3 . . ?
H3SA C3S H3SB 108.5 . . ?
C3S C4S C5S 141(3) . . ?
C3S C4S H4SA 101.7 . . ?
C5S C4S H4SA 101.7 . . ?
C3S C4S H4SB 101.7 . . ?
C5S C4S H4SB 101.7 . . ?
H4SA C4S H4SB 104.7 . . ?
C6S C5S C4S 112(3) . . ?
C6S C5S H5SA 109.2 . . ?
C4S C5S H5SA 109.2 . . ?
C6S C5S H5SB 109.2 . . ?
C4S C5S H5SB 109.2 . . ?
H5SA C5S H5SB 107.9 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

_refine_diff_density_max         2.460
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.261

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_j
_database_code_depnum_ccdc_archive 'CCDC 1056481'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
"[Cu6 Cl5(Me C N)3(P3 C2(tBu)2)3(Cu Cl)(Cu(Me C N)3)2]\'u8.1(Me C N)"
_chemical_formula_sum            'C64.20 H105.30 Cl6 Cu9 N17.10 P9'
_chemical_formula_weight         2180.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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/m'
_symmetry_space_group_name_Hall  '-P 2yb'

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

_cell_length_a                   13.1219(2)
_cell_length_b                   27.5544(6)
_cell_length_c                   13.9810(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.626(2)
_cell_angle_gamma                90.00
_cell_volume                     5030.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6220
_cell_measurement_theta_min      3.7170
_cell_measurement_theta_max      72.4900

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1153
_exptl_crystal_size_mid          0.0901
_exptl_crystal_size_min          0.0411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    5.184
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            17849
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         73.77
_reflns_number_total             9906
_reflns_number_gt                7571
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 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)+(0.0771P)²+2.7041P] 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         9906
_refine_ls_number_parameters     569
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.1621(3) 0.36964(13) 0.4062(3) 0.0361(8) Uani 1 1 d . . .
C2 C 0.2661(3) 0.36247(13) 0.4666(3) 0.0389(9) Uani 1 1 d . . .
C3 C 0.2650(3) 0.38945(16) 0.5613(3) 0.0435(9) Uani 1 1 d . . .
H3A H 0.2510 0.4239 0.5486 0.065 Uiso 1 1 calc R . .
H3B H 0.3317 0.3860 0.5988 0.065 Uiso 1 1 calc R . .
H3C H 0.2115 0.3759 0.5977 0.065 Uiso 1 1 calc R . .
C4 C 0.3520(3) 0.38132(17) 0.4102(4) 0.0475(10) Uani 1 1 d . . .
H4A H 0.3362 0.3736 0.3419 0.071 Uiso 1 1 calc R . .
H4B H 0.4167 0.3659 0.4343 0.071 Uiso 1 1 calc R . .
H4C H 0.3580 0.4166 0.4181 0.071 Uiso 1 1 calc R . .
C5 C 0.2879(3) 0.30925(16) 0.4885(4) 0.0568(13) Uani 1 1 d . . .
H5A H 0.2886 0.2912 0.4282 0.085 Uiso 1 1 calc R . .
H5B H 0.2346 0.2961 0.5255 0.085 Uiso 1 1 calc R . .
H5C H 0.3547 0.3061 0.5261 0.085 Uiso 1 1 calc R . .
C6 C -0.0028(3) 0.41943(13) 0.3180(3) 0.0361(8) Uani 1 1 d . . .
C7 C -0.0685(3) 0.46387(13) 0.2850(3) 0.0391(9) Uani 1 1 d . . .
C8 C -0.0168(3) 0.49185(16) 0.2095(3) 0.0444(10) Uani 1 1 d . . .
H8A H 0.0518 0.5019 0.2364 0.067 Uiso 1 1 calc R . .
H8B H -0.0576 0.5206 0.1902 0.067 Uiso 1 1 calc R . .
H8C H -0.0112 0.4711 0.1534 0.067 Uiso 1 1 calc R . .
C9 C -0.1749(3) 0.44860(15) 0.2414(4) 0.0478(11) Uani 1 1 d . . .
H9A H -0.2095 0.4305 0.2892 0.072 Uiso 1 1 calc R . .
H9B H -0.1685 0.4280 0.1852 0.072 Uiso 1 1 calc R . .
H9C H -0.2151 0.4775 0.2217 0.072 Uiso 1 1 calc R . .
C10 C -0.0822(3) 0.49648(15) 0.3717(4) 0.0458(10) Uani 1 1 d . . .
H10A H -0.0149 0.5069 0.4011 0.069 Uiso 1 1 calc R . .
H10B H -0.1175 0.4783 0.4189 0.069 Uiso 1 1 calc R . .
H10C H -0.1229 0.5250 0.3505 0.069 Uiso 1 1 calc R . .
C11 C -0.4102(3) 0.30019(15) 0.1322(3) 0.0365(8) Uani 1 1 d . . .
C12 C -0.4562(3) 0.35136(15) 0.1161(3) 0.0420(9) Uani 1 1 d . . .
C13 C -0.3720(3) 0.38969(16) 0.1248(4) 0.0506(11) Uani 1 1 d . . .
H13A H -0.3328 0.3870 0.1880 0.076 Uiso 1 1 calc R . .
H13B H -0.4029 0.4220 0.1178 0.076 Uiso 1 1 calc R . .
H13C H -0.3263 0.3846 0.0744 0.076 Uiso 1 1 calc R . .
C14 C -0.5161(5) 0.3553(2) 0.0184(4) 0.0671(15) Uani 1 1 d . . .
H14A H -0.5705 0.3308 0.0128 0.101 Uiso 1 1 calc R . .
H14B H -0.4701 0.3498 -0.0317 0.101 Uiso 1 1 calc R . .
H14C H -0.5464 0.3877 0.0108 0.101 Uiso 1 1 calc R . .
C15 C -0.5266(3) 0.36113(16) 0.1950(4) 0.0504(11) Uani 1 1 d . . .
H15A H -0.4875 0.3581 0.2581 0.076 Uiso 1 1 calc R . .
H15B H -0.5828 0.3375 0.1898 0.076 Uiso 1 1 calc R . .
H15C H -0.5547 0.3940 0.1875 0.076 Uiso 1 1 calc R . .
Cl1 Cl -0.01940(9) 0.2500 0.15681(11) 0.0399(3) Uani 1 2 d S . .
Cl2 Cl -0.14650(9) 0.2500 0.41213(10) 0.0343(3) Uani 1 2 d S . .
Cl3 Cl -0.30659(8) 0.36281(4) 0.41416(8) 0.0466(2) Uani 1 1 d . B .
Cl4 Cl 0.27423(10) 0.2500 0.23369(14) 0.0516(4) Uani 1 2 d S . .
Cl5A Cl 0.2335(7) 0.2500 -0.0330(9) 0.086(3) Uani 0.25 1 d P A 1
Cl5B Cl 0.2431(8) 0.2758(5) -0.0421(9) 0.081(4) Uani 0.25 1 d P . 2
Cu1 Cu 0.03598(6) 0.2500 0.44181(7) 0.0410(2) Uani 1 2 d S . .
Cu2 Cu 0.11545(6) 0.2500 0.28674(7) 0.0398(2) Uani 1 2 d S . .
Cu3 Cu -0.20394(4) 0.322865(19) 0.32330(4) 0.03483(14) Uani 1 1 d . . .
Cu4 Cu -0.12577(4) 0.32089(2) 0.16870(5) 0.03701(15) Uani 1 1 d . . .
Cu5 Cu 0.34508(6) 0.2500 0.08960(9) 0.0568(3) Uani 1 2 d S . .
Cu6 Cu 0.21848(4) 0.49335(2) 0.37259(5) 0.03979(16) Uani 1 1 d . . .
P1 P 0.11946(7) 0.42766(3) 0.37633(8) 0.0361(2) Uani 1 1 d . . .
P2 P 0.08101(7) 0.32188(3) 0.36969(9) 0.0389(2) Uani 1 1 d . . .
P3 P -0.04584(7) 0.35998(3) 0.30498(9) 0.0369(2) Uani 1 1 d . . .
P4 P -0.28652(6) 0.28804(3) 0.18247(7) 0.0327(2) Uani 1 1 d . . .
P5 P -0.48715(10) 0.2500 0.10496(12) 0.0411(3) Uani 1 2 d S . .
N1 N 0.1534(3) 0.55957(12) 0.3783(3) 0.0464(9) Uani 1 1 d . . .
C16 C 0.1164(4) 0.59436(17) 0.3975(4) 0.0511(11) Uani 1 1 d . . .
C17 C 0.0669(7) 0.6387(3) 0.4252(6) 0.118(4) Uani 1 1 d . . .
H17A H 0.0265 0.6323 0.4762 0.177 Uiso 1 1 d . . .
H17B H 0.0247 0.6512 0.3703 0.177 Uiso 1 1 d . . .
H17C H 0.1189 0.6624 0.4447 0.177 Uiso 1 1 d . . .
N2 N 0.3312(3) 0.50534(13) 0.4835(3) 0.0441(8) Uani 1 1 d . . .
C18 C 0.3782(3) 0.51503(14) 0.5523(3) 0.0409(9) Uani 1 1 d . . .
C19 C 0.4369(4) 0.52733(18) 0.6427(4) 0.0530(11) Uani 1 1 d . . .
H19A H 0.4206 0.5606 0.6609 0.080 Uiso 1 1 calc R . .
H19B H 0.5102 0.5248 0.6354 0.080 Uiso 1 1 calc R . .
H19C H 0.4193 0.5048 0.6929 0.080 Uiso 1 1 calc R . .
N3 N 0.2930(3) 0.49866(16) 0.2506(3) 0.0550(10) Uani 1 1 d . . .
C20 C 0.3267(4) 0.5047(2) 0.1799(4) 0.0630(14) Uani 1 1 d . . .
C21 C 0.3701(6) 0.5134(4) 0.0898(5) 0.103(3) Uani 1 1 d . . .
H21A H 0.4416 0.5236 0.1031 0.155 Uiso 1 1 calc R . .
H21B H 0.3310 0.5389 0.0538 0.155 Uiso 1 1 calc R . .
H21C H 0.3670 0.4834 0.0518 0.155 Uiso 1 1 calc R . .
N4 N -0.1112(3) 0.35939(15) 0.0520(3) 0.0514(10) Uani 1 1 d . . .
C22 C -0.1053(4) 0.3857(2) -0.0096(4) 0.0658(15) Uani 1 1 d . B .
C23 C -0.0978(6) 0.4203(3) -0.0869(6) 0.099(3) Uani 1 1 d . . .
H23A H -0.0896 0.4531 -0.0602 0.149 Uiso 1 1 calc R B .
H23B H -0.1603 0.4188 -0.1315 0.149 Uiso 1 1 calc R . .
H23C H -0.0385 0.4122 -0.1214 0.149 Uiso 1 1 calc R . .
N5 N 0.0679(10) 0.2500 0.5743(9) 0.051(3) Uiso 0.30 1 d P B 1
C24 C 0.0959(11) 0.2500 0.6424(10) 0.053(3) Uiso 0.30 1 d P B 1
C25 C 0.144(3) 0.2500 0.751(2) 0.170(13) Uiso 0.30 1 d P B 1
H25A H 0.1321 0.2185 0.7798 0.256 Uiso 0.30 1 calc PR B 1
H25B H 0.1124 0.2756 0.7860 0.256 Uiso 0.30 1 calc PR B 1
H25C H 0.2180 0.2559 0.7528 0.256 Uiso 0.30 1 calc PR B 1
N1S N 0.5454(7) 0.2500 0.5719(7) 0.097(3) Uani 0.50 1 d P C 2
C1S C 0.5429(6) 0.2500 0.4902(7) 0.0596(18) Uani 0.50 1 d P C 2
C2S C 0.5380(5) 0.2500 0.3890(5) 0.0502(15) Uani 0.50 1 d P C 2
H2S1 H 0.5846 0.2747 0.3679 0.075 Uiso 0.50 1 calc PR C 2
H2S2 H 0.4678 0.2572 0.3621 0.075 Uiso 0.50 1 calc PR C 2
H2S3 H 0.5582 0.2180 0.3666 0.075 Uiso 0.50 1 calc PR C 2
N2S N 0.1592(6) 0.4429(3) 0.0252(5) 0.098(2) Uani 1 1 d . D 3
C3S C 0.1633(4) 0.4087(3) 0.0706(5) 0.0698(15) Uani 1 1 d . D 3
C4S C 0.1672(4) 0.3648(3) 0.1284(5) 0.0769(18) Uani 1 1 d . D 3
H4S1 H 0.1031 0.3614 0.1584 0.115 Uiso 1 1 calc R D 3
H4S2 H 0.2248 0.3668 0.1784 0.115 Uiso 1 1 calc R D 3
H4S3 H 0.1761 0.3366 0.0873 0.115 Uiso 1 1 calc R D 3
N3S N 0.0531(12) 0.2500 0.5992(13) 0.035(4) Uiso 0.20 1 d P B 4
C5S C 0.0422(17) 0.2500 0.6725(16) 0.065(5) Uiso 0.20 1 d P B 4
C6S C 0.021(3) 0.2500 0.780(2) 0.104(9) Uiso 0.20 1 d P B 4
H6S1 H -0.0138 0.2808 0.7945 0.156 Uiso 0.20 1 d P E 4
H6S2 H 0.0829 0.2462 0.8210 0.156 Uiso 0.20 1 d P F 4
H6S3 H -0.0274 0.2230 0.7908 0.156 Uiso 0.20 1 d P G 4
N4S N 0.3797(11) 0.4563(7) 0.8483(13) 0.125(7) Uani 0.50 1 d P H 5
C7S C 0.3241(13) 0.4252(8) 0.8394(11) 0.091(5) Uani 0.50 1 d P H 5
C8S C 0.2531(12) 0.3812(7) 0.8352(9) 0.074(4) Uani 0.50 1 d P H 5
H8S1 H 0.2857 0.3540 0.8049 0.110 Uiso 0.50 1 calc PR H 5
H8S2 H 0.1884 0.3893 0.7975 0.110 Uiso 0.50 1 calc PR H 5
H8S3 H 0.2396 0.3720 0.9005 0.110 Uiso 0.50 1 calc PR H 5
N5S N 0.0784(15) 0.3691(7) 0.7838(14) 0.077(5) Uiso 0.30 1 d P I 6
C9S C 0.1611(17) 0.3737(8) 0.8078(16) 0.071(5) Uiso 0.30 1 d P I 6
C10S C 0.268(2) 0.4023(9) 0.8327(19) 0.060(6) Uiso 0.30 1 d P I 6
H10D H 0.2551 0.4325 0.8667 0.090 Uiso 0.30 1 calc PR I 6
H10E H 0.2978 0.4100 0.7729 0.090 Uiso 0.30 1 calc PR I 6
H10F H 0.3154 0.3819 0.8734 0.090 Uiso 0.30 1 calc PR I 6
N7S N -0.209(4) 0.179(2) 0.811(4) 0.159(19) Uiso 0.20 1 d P J -2
C13S C -0.236(4) 0.2106(17) 0.869(3) 0.091(11) Uiso 0.20 1 d P J -2
C14S C -0.2261(17) 0.245(2) 0.9256(15) 0.060(6) Uiso 0.20 1 d P J -2
H14D H -0.2645 0.2733 0.8975 0.090 Uiso 0.20 1 calc PR J -2
H14E H -0.1535 0.2539 0.9377 0.090 Uiso 0.20 1 calc PR J -2
H14F H -0.2527 0.2364 0.9863 0.090 Uiso 0.20 1 calc PR J -2
N8S N -0.3241(12) 0.1316(6) 0.8204(11) 0.086(4) Uiso 0.40 1 d P K 9
C15S C -0.3621(10) 0.1264(5) 0.7431(10) 0.057(3) Uiso 0.40 1 d P K 9
C16S C -0.4128(13) 0.1169(6) 0.6477(11) 0.055(4) Uiso 0.40 1 d P K 9
H16A H -0.4792 0.1335 0.6405 0.083 Uiso 0.40 1 calc PR K 9
H16B H -0.4232 0.0819 0.6393 0.083 Uiso 0.40 1 calc PR K 9
H16C H -0.3701 0.1290 0.5991 0.083 Uiso 0.40 1 calc PR K 9
N9S N -0.5086(14) 0.0837(7) 0.7574(13) 0.103(5) Uiso 0.40 1 d P L 10
C17S C -0.4556(13) 0.1039(6) 0.7051(12) 0.071(4) Uiso 0.40 1 d P L 10
C18S C -0.3883(15) 0.1270(7) 0.6423(13) 0.065(5) Uiso 0.40 1 d P L 10
H18A H -0.3637 0.1033 0.6015 0.097 Uiso 0.40 1 d P M 10
H18B H -0.4246 0.1520 0.6067 0.097 Uiso 0.40 1 d P N 10
H18C H -0.3307 0.1413 0.6819 0.097 Uiso 0.40 1 d P O 10
N10S N -0.278(2) 0.1630(10) 0.859(2) 0.072(6) Uiso 0.20 1 d P P -1
C19S C -0.284(3) 0.2002(12) 0.882(2) 0.066(7) Uiso 0.20 1 d PD P -1
C20S C -0.298(3) 0.2528(15) 0.913(2) 0.104(10) Uiso 0.20 1 d PD P -1
H20A H -0.2315 0.2688 0.9239 0.156 Uiso 0.20 1 calc PR P -1
H20B H -0.3317 0.2533 0.9731 0.156 Uiso 0.20 1 calc PR P -1
H20C H -0.3413 0.2700 0.8630 0.156 Uiso 0.20 1 calc PR P -1
N11S N -0.099(3) 0.1891(13) 0.760(3) 0.096(9) Uiso 0.20 1 d P Q -3
C21S C -0.156(3) 0.2077(12) 0.711(2) 0.072(8) Uiso 0.20 1 d P Q -3
C22S C -0.2152(12) 0.2403(6) 0.6484(11) 0.033(4) Uiso 0.20 1 d P Q -3
H22A H -0.2877 0.2315 0.6466 0.049 Uiso 0.20 1 calc PR Q -3
H22B H -0.1932 0.2381 0.5835 0.049 Uiso 0.20 1 calc PR Q -3
H22C H -0.2055 0.2735 0.6725 0.049 Uiso 0.20 1 calc PR Q -3
N12S N 0.006(3) 0.1602(14) 0.806(3) 0.073(9) Uiso 0.15 1 d P R -1
C23S C -0.009(3) 0.1871(17) 0.856(3) 0.073(10) Uiso 0.15 1 d P R -1
C24S C -0.023(3) 0.2267(14) 0.928(3) 0.066(9) Uiso 0.15 1 d P R -1
H24A H -0.0198 0.2584 0.8965 0.098 Uiso 0.15 1 calc PR R -1
H24B H 0.0305 0.2244 0.9812 0.098 Uiso 0.15 1 calc PR R -1
H24C H -0.0905 0.2229 0.9521 0.098 Uiso 0.15 1 calc PR R -1
N6S N 0.414(3) 0.1941(13) 0.751(2) 0.091(9) Uiso 0.20 1 d P S -3
C11S C 0.423(2) 0.2258(10) 0.7692(18) 0.052(4) Uiso 0.20 1 d P S -3
C12S C 0.4689(19) 0.2638(8) 0.8009(17) 0.052(4) Uiso 0.20 1 d P S -3
H12A H 0.4485 0.2912 0.7586 0.077 Uiso 0.20 1 calc PR S -3
H12B H 0.5431 0.2590 0.8029 0.077 Uiso 0.20 1 calc PR S -3
H12C H 0.4506 0.2707 0.8658 0.077 Uiso 0.20 1 calc PR S -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
C1 C2 1.545(5) . ?
C1 P1 1.731(4) . ?
C1 P2 1.737(4) . ?
C2 C3 1.519(6) . ?
C2 C5 1.520(5) . ?
C2 C4 1.529(6) . ?
C6 C7 1.542(5) . ?
C6 P3 1.736(4) . ?
C6 P1 1.742(4) . ?
C7 C8 1.520(6) . ?
C7 C9 1.527(6) . ?
C7 C10 1.533(6) . ?
C11 C12 1.542(6) . ?
C11 P5 1.733(4) . ?
C11 P4 1.737(4) . ?
C12 C14 1.511(7) . ?
C12 C13 1.524(6) . ?
C12 C15 1.531(7) . ?
Cl1 Cu2 2.4085(16) . ?
Cl1 Cu4 2.4159(9) . ?
Cl1 Cu4 2.4160(9) 4_565 ?
Cl2 Cu1 2.3897(14) . ?
Cl2 Cu3 2.4409(9) . ?
Cl2 Cu3 2.4410(9) 4_565 ?
Cl3 Cu3 2.2305(11) . ?
Cl4 Cu2 2.2791(16) . ?
Cl4 Cu5 2.300(2) . ?
Cl5A Cu5 2.142(9) . ?
Cl5B Cl5B 1.42(2) 4_565 ?
Cl5B Cu5 2.281(9) . ?
Cu1 N5 1.858(13) . ?
Cu1 N3S 2.190(18) . ?
Cu1 P2 2.3250(11) 4_565 ?
Cu1 P2 2.3250(11) . ?
Cu1 Cu2 2.4961(14) . ?
Cu2 P2 2.3612(11) . ?
Cu2 P2 2.3612(11) 4_565 ?
Cu3 P3 2.3493(10) . ?
Cu3 P4 2.3566(11) . ?
Cu3 Cu4 2.4823(9) . ?
Cu4 N4 1.972(4) . ?
Cu4 P4 2.3207(10) . ?
Cu4 P3 2.3449(12) . ?
Cu5 P5 2.1908(15) 1_655 ?
Cu5 Cl5B 2.281(9) 4_565 ?
Cu6 N1 2.020(4) . ?
Cu6 N3 2.053(5) . ?
Cu6 N2 2.061(4) . ?
Cu6 P1 2.2317(10) . ?
P2 P3 2.0966(13) . ?
P4 P4 2.0964(19) 4_565 ?
P5 C11 1.733(4) 4_565 ?
P5 Cu5 2.1908(15) 1_455 ?
N1 C16 1.119(6) . ?
C16 C17 1.453(8) . ?
N2 C18 1.124(6) . ?
C18 C19 1.454(7) . ?
N3 C20 1.133(7) . ?
C20 C21 1.452(9) . ?
N4 C22 1.133(6) . ?
C22 C23 1.452(8) . ?
N5 C24 0.986(18) . ?
C24 C25 1.58(3) . ?
N1S C1S 1.141(12) . ?
C1S C2S 1.410(11) . ?
N2S C3S 1.136(9) . ?
C3S C4S 1.452(9) . ?
N3S C5S 1.05(3) . ?
C5S C6S 1.56(4) . ?
N4S C7S 1.13(2) . ?
C7S C8S 1.53(3) . ?
N5S C9S 1.11(3) . ?
C9S C10S 1.62(3) . ?
N7S C13S 1.26(7) . ?
C13S C14S 1.24(6) . ?
N8S C15S 1.15(2) . ?
C15S C16S 1.45(2) . ?
N9S C17S 1.20(2) . ?
C17S C18S 1.45(2) . ?
N10S C19S 1.08(4) . ?
C19S C20S 1.53(2) . ?
N11S C21S 1.09(4) . ?
C21S C22S 1.43(4) . ?
N12S C23S 1.05(5) . ?
C23S C24S 1.51(6) . ?
N6S C11S 0.92(4) . ?
C11S C12S 1.27(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 P1 119.8(3) . . ?
C2 C1 P2 123.1(3) . . ?
P1 C1 P2 117.0(2) . . ?
C3 C2 C5 108.3(4) . . ?
C3 C2 C4 110.7(3) . . ?
C5 C2 C4 107.3(4) . . ?
C3 C2 C1 109.3(3) . . ?
C5 C2 C1 111.9(3) . . ?
C4 C2 C1 109.3(4) . . ?
C7 C6 P3 123.5(3) . . ?
C7 C6 P1 119.9(3) . . ?
P3 C6 P1 116.5(2) . . ?
C8 C7 C9 108.4(4) . . ?
C8 C7 C10 110.3(3) . . ?
C9 C7 C10 107.7(3) . . ?
C8 C7 C6 109.6(3) . . ?
C9 C7 C6 111.3(3) . . ?
C10 C7 C6 109.5(4) . . ?
C12 C11 P5 119.1(3) . . ?
C12 C11 P4 124.9(3) . . ?
P5 C11 P4 115.9(2) . . ?
C14 C12 C13 109.4(4) . . ?
C14 C12 C15 109.9(4) . . ?
C13 C12 C15 107.7(4) . . ?
C14 C12 C11 111.0(4) . . ?
C13 C12 C11 110.6(3) . . ?
C15 C12 C11 108.1(4) . . ?
Cu2 Cl1 Cu4 109.56(5) . . ?
Cu2 Cl1 Cu4 109.56(5) . 4_565 ?
Cu4 Cl1 Cu4 107.90(5) . 4_565 ?
Cu1 Cl2 Cu3 110.03(4) . . ?
Cu1 Cl2 Cu3 110.03(4) . 4_565 ?
Cu3 Cl2 Cu3 110.68(6) . 4_565 ?
Cu2 Cl4 Cu5 138.24(8) . . ?
Cl5B Cl5B Cu5 71.9(3) 4_565 . ?
N5 Cu1 N3S 7.1(6) . . ?
N5 Cu1 P2 112.97(16) . 4_565 ?
N3S Cu1 P2 115.49(14) . 4_565 ?
N5 Cu1 P2 112.97(16) . . ?
N3S Cu1 P2 115.49(14) . . ?
P2 Cu1 P2 116.84(7) 4_565 . ?
N5 Cu1 Cl2 107.3(4) . . ?
N3S Cu1 Cl2 100.2(4) . . ?
P2 Cu1 Cl2 102.57(4) 4_565 . ?
P2 Cu1 Cl2 102.57(4) . . ?
N5 Cu1 Cu2 142.5(4) . . ?
N3S Cu1 Cu2 149.6(4) . . ?
P2 Cu1 Cu2 58.52(3) 4_565 . ?
P2 Cu1 Cu2 58.52(3) . . ?
Cl2 Cu1 Cu2 110.24(5) . . ?
Cl4 Cu2 P2 112.64(4) . . ?
Cl4 Cu2 P2 112.64(4) . 4_565 ?
P2 Cu2 P2 114.04(7) . 4_565 ?
Cl4 Cu2 Cl1 112.46(7) . . ?
P2 Cu2 Cl1 102.04(4) . . ?
P2 Cu2 Cl1 102.04(4) 4_565 . ?
Cl4 Cu2 Cu1 139.09(6) . . ?
P2 Cu2 Cu1 57.12(3) . . ?
P2 Cu2 Cu1 57.12(3) 4_565 . ?
Cl1 Cu2 Cu1 108.45(5) . . ?
Cl3 Cu3 P3 115.87(4) . . ?
Cl3 Cu3 P4 115.01(4) . . ?
P3 Cu3 P4 115.14(4) . . ?
Cl3 Cu3 Cl2 106.84(5) . . ?
P3 Cu3 Cl2 100.46(4) . . ?
P4 Cu3 Cl2 100.60(4) . . ?
Cl3 Cu3 Cu4 146.19(4) . . ?
P3 Cu3 Cu4 57.99(3) . . ?
P4 Cu3 Cu4 57.25(3) . . ?
Cl2 Cu3 Cu4 106.96(4) . . ?
N4 Cu4 P4 116.19(11) . . ?
N4 Cu4 P3 110.70(14) . . ?
P4 Cu4 P3 116.71(4) . . ?
N4 Cu4 Cl1 105.93(13) . . ?
P4 Cu4 Cl1 103.08(4) . . ?
P3 Cu4 Cl1 102.23(4) . . ?
N4 Cu4 Cu3 142.28(12) . . ?
P4 Cu4 Cu3 58.65(3) . . ?
P3 Cu4 Cu3 58.16(3) . . ?
Cl1 Cu4 Cu3 111.62(4) . . ?
Cl5A Cu5 P5 132.8(3) . 1_655 ?
Cl5A Cu5 Cl5B 18.8(3) . . ?
P5 Cu5 Cl5B 125.7(3) 1_655 . ?
Cl5A Cu5 Cl5B 18.8(3) . 4_565 ?
P5 Cu5 Cl5B 125.7(3) 1_655 4_565 ?
Cl5B Cu5 Cl5B 36.3(7) . 4_565 ?
Cl5A Cu5 Cl4 113.4(3) . . ?
P5 Cu5 Cl4 113.74(7) 1_655 . ?
Cl5B Cu5 Cl4 116.8(4) . . ?
Cl5B Cu5 Cl4 116.8(4) 4_565 . ?
N1 Cu6 N3 101.89(17) . . ?
N1 Cu6 N2 95.77(15) . . ?
N3 Cu6 N2 104.40(16) . . ?
N1 Cu6 P1 118.83(11) . . ?
N3 Cu6 P1 113.77(13) . . ?
N2 Cu6 P1 119.26(11) . . ?
C1 P1 C6 104.71(18) . . ?
C1 P1 Cu6 125.40(13) . . ?
C6 P1 Cu6 127.31(14) . . ?
C1 P2 P3 100.67(13) . . ?
C1 P2 Cu1 133.82(16) . . ?
P3 P2 Cu1 112.88(5) . . ?
C1 P2 Cu2 129.66(14) . . ?
P3 P2 Cu2 112.96(6) . . ?
Cu1 P2 Cu2 64.36(4) . . ?
C6 P3 P2 101.00(13) . . ?
C6 P3 Cu4 129.29(15) . . ?
P2 P3 Cu4 113.18(5) . . ?
C6 P3 Cu3 132.92(13) . . ?
P2 P3 Cu3 114.03(5) . . ?
Cu4 P3 Cu3 63.85(3) . . ?
C11 P4 P4 101.11(14) . 4_565 ?
C11 P4 Cu4 135.42(14) . . ?
P4 P4 Cu4 112.96(3) 4_565 . ?
C11 P4 Cu3 126.47(15) . . ?
P4 P4 Cu3 114.03(3) 4_565 . ?
Cu4 P4 Cu3 64.10(3) . . ?
C11 P5 C11 105.9(3) 4_565 . ?
C11 P5 Cu5 125.45(13) 4_565 1_455 ?
C11 P5 Cu5 125.44(13) . 1_455 ?
C16 N1 Cu6 168.1(4) . . ?
N1 C16 C17 177.9(7) . . ?
C18 N2 Cu6 167.4(4) . . ?
N2 C18 C19 178.5(5) . . ?
C20 N3 Cu6 173.2(4) . . ?
N3 C20 C21 178.9(8) . . ?
C22 N4 Cu4 172.7(5) . . ?
N4 C22 C23 178.8(8) . . ?
C24 N5 Cu1 171.2(15) . . ?
N5 C24 C25 178(2) . . ?
N1S C1S C2S 179.0(9) . . ?
N2S C3S C4S 179.3(7) . . ?
C5S N3S Cu1 166.4(18) . . ?
N3S C5S C6S 178(3) . . ?
N4S C7S C8S 175.2(15) . . ?
N5S C9S C10S 157(2) . . ?
C14S C13S N7S 158(6) . . ?
N8S C15S C16S 176.2(17) . . ?
N9S C17S C18S 178(2) . . ?
N10S C19S C20S 177(4) . . ?
N11S C21S C22S 168(4) . . ?
N12S C23S C24S 176(5) . . ?
N6S C11S C12S 159(4) . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_ch542mecn
_database_code_depnum_ccdc_archive 'CCDC 1056482'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT307_ch542mecn           
;
PROBLEM: Isolated Metal Atom (Unusual !) ................      Cu1S
RESPONSE: This is not so. Cu1S occupies its position by 25% and 
          is bonded to atom N1S of MeCN molecule
;
# END Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[Cu6Cl4(P3C2(tBu)2)3(CuCl0.4(MeCN)0.6)(Cu(MeCN)3)0.25(CuCl0.87(MeCN)0.18)3]'
_chemical_formula_sum            'C33.80 H59.67 Cl6.85 Cu9.85 N1.90 P9'
_chemical_formula_weight         1640.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+1/2'

_cell_length_a                   35.50210(10)
_cell_length_b                   35.50210(10)
_cell_length_c                   35.50210(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     44746.8(4)
_cell_formula_units_Z            32
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    34839
_cell_measurement_theta_min      3.4950
_cell_measurement_theta_max      76.4410

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             26011
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    9.649
_shelx_estimated_absorpt_T_min   0.257
_shelx_estimated_absorpt_T_max   0.371
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            48284
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         76.421
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3910
_reflns_number_gt                3826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0953P)²+353.4244P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.020(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3910
_refine_ls_number_parameters     207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
Cu1S Cu 0.77385(17) 0.77385(17) 0.77385(17) 0.059(3) Uani 0.25 3 d S T P . .
N1S N 0.7137(10) 0.7863(10) 0.7863(10) 0.16(2) Uiso 0.6667 3 d S . P . .
C1S C 0.6952(7) 0.8048(7) 0.8048(7) 0.081(10) Uiso 0.6667 3 d S . P . .
C2S C 0.6715(4) 0.8285(4) 0.8285(4) 0.046(5) Uiso 0.6667 3 d S . P . .
H2S1 H 0.6620 0.8494 0.8134 0.070 Uiso 0.2222 1 d . U P . .
H2S2 H 0.6866 0.8380 0.8494 0.070 Uiso 0.2222 1 d . U P . .
H2S3 H 0.6506 0.8134 0.8380 0.070 Uiso 0.2222 1 d . U P . .
Cl1 Cl 0.94673(9) 0.94673(9) 0.94673(9) 0.0364(11) Uani 0.4 3 d S T P . 1
N1N N 0.94673(9) 0.94673(9) 0.94673(9) 0.0364(11) Uani 0.6 3 d S T P . 2
C1N C 0.9496(13) 0.9496(13) 0.9779(12) 0.043(9) Uiso 0.2 1 d D . P . 2
C2N C 0.968(3) 0.973(3) 1.0099(19) 0.10(3) Uiso 0.2 1 d D . P . 2
Cu1 Cu 0.91070(3) 0.91070(3) 0.91070(3) 0.0226(4) Uani 1 3 d S T P . .
Cu2 Cu 0.92884(5) 0.83829(4) 0.89891(5) 0.0434(4) Uani 0.8667 1 d . . P . .
Cl2 Cl 0.97239(8) 0.79754(8) 0.91571(9) 0.0486(7) Uani 0.8167 1 d . . P . .
Cu3A Cu 0.87573(5) 0.81137(4) 0.84813(4) 0.0258(3) Uani 0.8667 1 d . . P . 1
Cl3A Cl 0.81487(5) 0.81487(5) 0.81487(5) 0.0295(6) Uani 0.8667 3 d S T P . 1
Cu3B Cu 0.8971(5) 0.8079(3) 0.8587(3) 0.047(3) Uani 0.1333 1 d . . P . 2
Cl3B Cl 0.8425(4) 0.8425(4) 0.8425(4) 0.048(6) Uani 0.1333 3 d S T P . 2
Cu4 Cu 0.96565(3) 0.75016(4) 0.87211(4) 0.0364(3) Uani 1 1 d . . . . .
Cl4 Cl 0.90991(5) 0.75493(5) 0.84168(5) 0.0336(4) Uani 1 1 d . . . . .
P1 P 0.86906(5) 0.79035(5) 0.98757(5) 0.0258(4) Uani 1 1 d . . . . .
P2 P 0.88666(5) 0.85803(5) 0.94295(5) 0.0288(4) Uani 1 1 d . . . . .
P3 P 0.85776(5) 0.81789(5) 0.91010(5) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.8901(2) 0.8344(2) 0.9859(2) 0.0275(14) Uani 1 1 d . . . . .
C2 C 0.9110(2) 0.8522(2) 1.0196(2) 0.0326(16) Uani 1 1 d . . . . .
C3 C 0.9050(5) 0.8306(5) 1.0551(3) 0.081(5) Uani 1 1 d . . . . .
H3A H 0.8790 0.8234 1.0570 0.122 Uiso 1 1 calc R U . . .
H3B H 0.9117 0.8460 1.0763 0.122 Uiso 1 1 calc R U . . .
H3C H 0.9205 0.8084 1.0548 0.122 Uiso 1 1 calc R U . . .
C4 C 0.9523(3) 0.8564(3) 1.0094(3) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.9546 0.8713 0.9869 0.076 Uiso 1 1 calc R U . . .
H4B H 0.9630 0.8319 1.0051 0.076 Uiso 1 1 calc R U . . .
H4C H 0.9654 0.8685 1.0297 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8922(4) 0.8909(4) 1.0256(3) 0.060(3) Uani 1 1 d . . . . .
H5A H 0.8886 0.9030 1.0017 0.089 Uiso 1 1 calc R U . . .
H5B H 0.9080 0.9063 1.0412 0.089 Uiso 1 1 calc R U . . .
H5C H 0.8682 0.8875 1.0376 0.089 Uiso 1 1 calc R U . . .
C6 C 0.85076(19) 0.78229(19) 0.9433(2) 0.0251(13) Uani 1 1 d . . . . .
C7 C 0.8302(2) 0.74530(19) 0.9338(2) 0.0272(14) Uani 1 1 d . . . . .
C8 C 0.8023(3) 0.7352(3) 0.9656(3) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.7856 0.7560 0.9699 0.073 Uiso 1 1 calc R U . . .
H8B H 0.8160 0.7298 0.9883 0.073 Uiso 1 1 calc R U . . .
H8C H 0.7879 0.7135 0.9584 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8598(3) 0.7136(2) 0.9299(3) 0.0431(19) Uani 1 1 d . . . . .
H9A H 0.8746 0.7123 0.9524 0.065 Uiso 1 1 calc R U . . .
H9B H 0.8759 0.7188 0.9088 0.065 Uiso 1 1 calc R U . . .
H9C H 0.8472 0.6900 0.9260 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8082(2) 0.7484(2) 0.8968(2) 0.0368(16) Uani 1 1 d . . . . .
H10A H 0.7913 0.7695 0.8980 0.055 Uiso 1 1 calc R U . . .
H10B H 0.7939 0.7257 0.8929 0.055 Uiso 1 1 calc R U . . .
H10C H 0.8254 0.7518 0.8763 0.055 Uiso 1 1 calc R U . . .


_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
Cu1S N1S 2.22(5) 51_656 ?
Cu1S N1S 2.22(5) 74_665 ?
Cu1S N1S 2.22(5) . ?
Cu1S Cu1S 2.395(17) 74_665 ?
Cu1S Cu1S 2.395(17) 51_656 ?
Cu1S Cu1S 2.395(17) 28_566 ?
Cu1S Cl3A 2.522(11) . ?
N1S C1S 1.14(7) . ?
N1S Cu1S 2.22(5) 51_656 ?
N1S Cu1S 2.22(5) 74_665 ?
C1S C2S 1.46(5) . ?
C2S H2S1 0.9753 . ?
C2S H2S2 0.9753 . ?
C2S H2S3 0.9753 . ?
Cl1 Cu1 2.216(6) . ?
C1N C1N 1.42(8) 5 ?
C1N C1N 1.42(8) 9 ?
C1N C2N 1.55(3) . ?
C2N C2N 1.00(9) 11_577 ?
C2N C2N 1.00(9) 8_757 ?
C2N C2N 1.98(14) 9 ?
C2N C2N 1.98(14) 5 ?
Cu1 P2 2.3528(19) . ?
Cu1 P2 2.3529(19) 9 ?
Cu1 P2 2.3529(19) 5 ?
Cu1 Cu2 2.6826(17) 5 ?
Cu1 Cu2 2.6826(17) 9 ?
Cu1 Cu2 2.6827(17) . ?
Cu2 Cu3B 2.114(17) . ?
Cu2 Cl2 2.200(3) . ?
Cu2 P2 2.275(3) . ?
Cu2 P2 2.304(3) 5 ?
Cu2 P3 2.655(2) . ?
Cu2 Cu3A 2.778(2) . ?
Cl2 Cu4 2.299(3) . ?
Cu3A P3 2.302(2) . ?
Cu3A P3 2.314(2) 5 ?
Cu3A Cl4 2.354(2) . ?
Cu3A Cl3A 2.466(3) . ?
Cu3A Cu3A 2.808(3) 5 ?
Cu3A Cu3A 2.808(3) 9 ?
Cl3A Cu3A 2.466(3) 9 ?
Cl3A Cu3A 2.466(3) 5 ?
Cu3B Cl4 2.026(9) . ?
Cu3B P3 2.325(9) . ?
Cu3B P3 2.335(9) 5 ?
Cu3B Cl3B 2.367(18) . ?
Cl3B Cu3B 2.367(18) 9 ?
Cl3B Cu3B 2.367(18) 5 ?
Cu4 P1 2.200(2) 72_664 ?
Cu4 Cl4 2.261(2) . ?
P1 C6 1.725(8) . ?
P1 C1 1.733(8) . ?
P1 Cu4 2.200(2) 70_466 ?
P2 C1 1.744(7) . ?
P2 P3 2.108(3) . ?
P2 Cu2 2.304(3) 9 ?
P3 C6 1.746(7) . ?
P3 Cu3A 2.314(2) 9 ?
P3 Cu3B 2.335(9) 9 ?
C1 C2 1.544(10) . ?
C2 C3 1.493(13) . ?
C2 C4 1.515(13) . ?
C2 C5 1.542(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.539(10) . ?
C7 C10 1.533(11) . ?
C7 C9 1.545(11) . ?
C7 C8 1.545(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
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
N1S Cu1S N1S 110.0(10) 51_656 74_665 ?
N1S Cu1S N1S 110.0(10) 51_656 . ?
N1S Cu1S N1S 110.0(10) 74_665 . ?
N1S Cu1S Cu1S 106.3(11) 51_656 74_665 ?
N1S Cu1S Cu1S 57.4(9) 74_665 74_665 ?
N1S Cu1S Cu1S 57.4(9) . 74_665 ?
N1S Cu1S Cu1S 57.4(9) 51_656 51_656 ?
N1S Cu1S Cu1S 106.3(11) 74_665 51_656 ?
N1S Cu1S Cu1S 57.4(8) . 51_656 ?
Cu1S Cu1S Cu1S 60.0 74_665 51_656 ?
N1S Cu1S Cu1S 57.4(8) 51_656 28_566 ?
N1S Cu1S Cu1S 57.4(8) 74_665 28_566 ?
N1S Cu1S Cu1S 106.3(11) . 28_566 ?
Cu1S Cu1S Cu1S 60.0 74_665 28_566 ?
Cu1S Cu1S Cu1S 60.002(1) 51_656 28_566 ?
N1S Cu1S Cl3A 109.0(11) 51_656 . ?
N1S Cu1S Cl3A 109.0(11) 74_665 . ?
N1S Cu1S Cl3A 109.0(11) . . ?
Cu1S Cu1S Cl3A 144.734(1) 74_665 . ?
Cu1S Cu1S Cl3A 144.734(1) 51_656 . ?
Cu1S Cu1S Cl3A 144.734(1) 28_566 . ?
C1S N1S Cu1S 141.5(11) . . ?
C1S N1S Cu1S 141.5(11) . 51_656 ?
Cu1S N1S Cu1S 65.2(17) . 51_656 ?
C1S N1S Cu1S 141.5(11) . 74_665 ?
Cu1S N1S Cu1S 65.2(17) . 74_665 ?
Cu1S N1S Cu1S 65.2(17) 51_656 74_665 ?
N1S C1S C2S 180(5) . . ?
C1S C2S H2S1 108.7 . . ?
C1S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 110.3 . . ?
C1S C2S H2S3 108.7 . . ?
H2S1 C2S H2S3 110.3 . . ?
H2S2 C2S H2S3 110.3 . . ?
C1N C1N C1N 59.999(11) 5 9 ?
C1N C1N C2N 102(4) 5 . ?
C1N C1N C2N 98(4) 9 . ?
C2N C2N C2N 60.00(5) 11_577 8_757 ?
C2N C2N C1N 163(10) 11_577 . ?
C2N C2N C1N 135(10) 8_757 . ?
C2N C2N C2N 98(10) 11_577 9 ?
C2N C2N C2N 120(2) 8_757 9 ?
C1N C2N C2N 81(3) . 9 ?
C2N C2N C2N 117(6) 11_577 5 ?
C2N C2N C2N 80(10) 8_757 5 ?
C1N C2N C2N 78(4) . 5 ?
C2N C2N C2N 60.002(15) 9 5 ?
Cl1 Cu1 P2 112.78(6) . . ?
Cl1 Cu1 P2 112.78(6) . 9 ?
P2 Cu1 P2 105.97(7) . 9 ?
Cl1 Cu1 P2 112.78(6) . 5 ?
P2 Cu1 P2 105.97(6) . 5 ?
P2 Cu1 P2 105.97(6) 9 5 ?
Cl1 Cu1 Cu2 120.30(5) . 5 ?
P2 Cu1 Cu2 126.92(9) . 5 ?
P2 Cu1 Cu2 53.97(6) 9 5 ?
P2 Cu1 Cu2 53.24(6) 5 5 ?
Cl1 Cu1 Cu2 120.30(5) . 9 ?
P2 Cu1 Cu2 53.97(6) . 9 ?
P2 Cu1 Cu2 53.24(7) 9 9 ?
P2 Cu1 Cu2 126.92(9) 5 9 ?
Cu2 Cu1 Cu2 96.78(7) 5 9 ?
Cl1 Cu1 Cu2 120.30(5) . . ?
P2 Cu1 Cu2 53.24(6) . . ?
P2 Cu1 Cu2 126.92(9) 9 . ?
P2 Cu1 Cu2 53.97(6) 5 . ?
Cu2 Cu1 Cu2 96.78(7) 5 . ?
Cu2 Cu1 Cu2 96.78(7) 9 . ?
Cu3B Cu2 Cl2 102.8(4) . . ?
Cu3B Cu2 P2 105.7(3) . . ?
Cl2 Cu2 P2 118.60(12) . . ?
Cu3B Cu2 P2 94.1(3) . 5 ?
Cl2 Cu2 P2 120.54(13) . 5 ?
P2 Cu2 P2 110.28(10) . 5 ?
Cu3B Cu2 P3 57.0(3) . . ?
Cl2 Cu2 P3 116.62(12) . . ?
P2 Cu2 P3 49.90(7) . . ?
P2 Cu2 P3 120.28(9) 5 . ?
Cu3B Cu2 Cu1 117.8(3) . . ?
Cl2 Cu2 Cu1 139.17(12) . . ?
P2 Cu2 Cu1 55.93(6) . . ?
P2 Cu2 Cu1 55.69(6) 5 . ?
P3 Cu2 Cu1 90.56(6) . . ?
Cl2 Cu2 Cu3A 115.26(10) . . ?
P2 Cu2 Cu3A 96.04(8) . . ?
P2 Cu2 Cu3A 89.73(8) 5 . ?
P3 Cu2 Cu3A 50.08(6) . . ?
Cu1 Cu2 Cu3A 105.54(7) . . ?
Cu2 Cl2 Cu4 103.03(12) . . ?
P3 Cu3A P3 121.19(10) . 5 ?
P3 Cu3A Cl4 108.76(9) . . ?
P3 Cu3A Cl4 106.80(8) 5 . ?
P3 Cu3A Cl3A 102.10(7) . . ?
P3 Cu3A Cl3A 101.77(8) 5 . ?
Cl4 Cu3A Cl3A 116.61(9) . . ?
P3 Cu3A Cu2 62.19(6) . . ?
P3 Cu3A Cu2 72.44(7) 5 . ?
Cl4 Cu3A Cu2 90.36(8) . . ?
Cl3A Cu3A Cu2 152.65(9) . . ?
P3 Cu3A Cu3A 105.40(7) . 5 ?
P3 Cu3A Cu3A 52.34(7) 5 5 ?
Cl4 Cu3A Cu3A 145.83(8) . 5 ?
Cl3A Cu3A Cu3A 55.29(5) . 5 ?
Cu2 Cu3A Cu3A 104.98(5) . 5 ?
P3 Cu3A Cu3A 52.72(7) . 9 ?
P3 Cu3A Cu3A 105.08(7) 5 9 ?
Cl4 Cu3A Cu3A 148.12(8) . 9 ?
Cl3A Cu3A Cu3A 55.29(5) . 9 ?
Cu2 Cu3A Cu3A 99.55(5) . 9 ?
Cu3A Cu3A Cu3A 59.999(1) 5 9 ?
Cu3A Cl3A Cu3A 69.42(10) 9 5 ?
Cu3A Cl3A Cu3A 69.42(10) 9 . ?
Cu3A Cl3A Cu3A 69.42(10) 5 . ?
Cu3A Cl3A Cu1S 138.89(6) 9 . ?
Cu3A Cl3A Cu1S 138.89(6) 5 . ?
Cu3A Cl3A Cu1S 138.89(6) . . ?
Cl4 Cu3B Cu2 123.8(9) . . ?
Cl4 Cu3B P3 120.8(4) . . ?
Cu2 Cu3B P3 73.3(3) . . ?
Cl4 Cu3B P3 118.3(4) . 5 ?
Cu2 Cu3B P3 85.8(4) . 5 ?
P3 Cu3B P3 119.3(4) . 5 ?
Cl4 Cu3B Cl3B 126.4(10) . . ?
Cu2 Cu3B Cl3B 109.5(7) . . ?
P3 Cu3B Cl3B 67.6(4) . . ?
P3 Cu3B Cl3B 67.4(4) 5 . ?
Cu3B Cl3B Cu3B 110.7(6) . 9 ?
Cu3B Cl3B Cu3B 110.7(6) . 5 ?
Cu3B Cl3B Cu3B 110.7(6) 9 5 ?
P1 Cu4 Cl4 133.33(9) 72_664 . ?
P1 Cu4 Cl2 115.66(10) 72_664 . ?
Cl4 Cu4 Cl2 111.00(9) . . ?
Cu3B Cl4 Cu4 97.0(6) . . ?
Cu4 Cl4 Cu3A 117.92(9) . . ?
C6 P1 C1 106.3(3) . . ?
C6 P1 Cu4 126.7(3) . 70_466 ?
C1 P1 Cu4 126.5(3) . 70_466 ?
C1 P2 P3 101.1(3) . . ?
C1 P2 Cu2 114.0(3) . . ?
P3 P2 Cu2 74.46(9) . . ?
C1 P2 Cu2 123.1(3) . 9 ?
P3 P2 Cu2 86.71(9) . 9 ?
Cu2 P2 Cu2 122.35(11) . 9 ?
C1 P2 Cu1 141.5(3) . . ?
P3 P2 Cu1 116.38(10) . . ?
Cu2 P2 Cu1 70.83(7) . . ?
Cu2 P2 Cu1 70.35(7) 9 . ?
C6 P3 P2 100.7(3) . . ?
C6 P3 Cu3A 127.7(3) . . ?
P2 P3 Cu3A 117.50(10) . . ?
C6 P3 Cu3A 126.2(3) . 9 ?
P2 P3 Cu3A 108.95(9) . 9 ?
Cu3A P3 Cu3A 74.93(10) . 9 ?
C6 P3 Cu3B 120.3(3) . . ?
P2 P3 Cu3B 104.2(4) . . ?
C6 P3 Cu3B 118.3(4) . 9 ?
P2 P3 Cu3B 93.4(4) . 9 ?
Cu3B P3 Cu3B 113.4(7) . 9 ?
C6 P3 Cu2 115.7(2) . . ?
P2 P3 Cu2 55.65(8) . . ?
Cu3A P3 Cu2 67.73(7) . . ?
Cu3A P3 Cu2 118.10(8) 9 . ?
Cu3B P3 Cu2 49.7(5) . . ?
Cu3B P3 Cu2 121.5(2) 9 . ?
C2 C1 P1 123.4(5) . . ?
C2 C1 P2 120.9(6) . . ?
P1 C1 P2 115.8(4) . . ?
C3 C2 C4 113.0(10) . . ?
C3 C2 C5 106.2(10) . . ?
C4 C2 C5 111.4(9) . . ?
C3 C2 C1 112.0(8) . . ?
C4 C2 C1 108.7(7) . . ?
C5 C2 C1 105.3(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P1 121.3(5) . . ?
C7 C6 P3 122.5(5) . . ?
P1 C6 P3 116.2(4) . . ?
C10 C7 C6 111.7(6) . . ?
C10 C7 C9 108.8(7) . . ?
C6 C7 C9 108.7(6) . . ?
C10 C7 C8 108.3(7) . . ?
C6 C7 C8 110.0(6) . . ?
C9 C7 C8 109.4(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         2.167
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.152

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_ch414mecn
_database_code_depnum_ccdc_archive 'CCDC 1056483'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[Cu6Br4(P3C2(tBu)2)3(CuBr0.5(MeCN)0.5)(Cu(MeCN)3)0.1(CuBr0.857(MeCN)0.133)3]'
_chemical_formula_sum            'C33.13 H58.70 Br7.10 Cu10.10 N1.57 P9'
_chemical_formula_weight         1966.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'

_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+1/2'

_cell_length_a                   35.77900(10)
_cell_length_b                   35.77900(10)
_cell_length_c                   35.77900(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     45802.0(4)
_cell_formula_units_Z            32
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_F_000             30236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    12.383
_shelx_estimated_absorpt_T_min   0.219
_shelx_estimated_absorpt_T_max   0.347
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            91270
_diffrn_reflns_av_unetI/netI     0.0060
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         75.332
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3957
_reflns_number_gt                3934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0633P)²+298.4143P] 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_abs_structure_details 
;
 Flack x determined using 1854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3957
_refine_ls_number_parameters     197
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_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
Cu1S Cu 0.2327(6) 0.2327(6) 0.2327(6) 0.078(8) Uiso 0.1 3 d S . P . .
N1S N 0.2879(7) 0.2121(7) 0.2121(7) 0.111(12) Uiso 0.6667 3 d S . P . .
C1S C 0.3071(6) 0.1929(6) 0.1929(6) 0.073(8) Uiso 0.6667 3 d S . P . .
C2S C 0.3289(4) 0.1711(4) 0.1711(4) 0.054(5) Uiso 0.6667 3 d S . P . .
H2S1 H 0.3320 0.1466 0.1829 0.080 Uiso 0.2222 1 calc R U P . .
H2S2 H 0.3534 0.1829 0.1680 0.080 Uiso 0.2222 1 calc R U P . .
H2S3 H 0.3171 0.1680 0.1466 0.080 Uiso 0.2222 1 calc R U P . .
Br1 Br 0.05131(8) 0.05131(8) 0.05131(8) 0.0356(8) Uani 0.5 3 d S T P A 1
N1N N 0.0562(2) 0.0562(2) 0.0562(2) 0.08(2) Uiso 0.5 3 d DS . P . 2
C1N C 0.0531(19) 0.0546(19) 0.0239(16) 0.060(14) Uiso 0.1667 1 d D . P . 2
C2N C 0.042(2) 0.044(2) -0.0163(17) 0.08(2) Uiso 0.1667 1 d D . P . 2
Cu1 Cu 0.09006(2) 0.09006(2) 0.09006(2) 0.0210(3) Uani 1 3 d DS T P . .
Cu2 Cu 0.07237(3) 0.16251(3) 0.10038(3) 0.0402(3) Uani 1 1 d . . . . .
Br2 Br 0.02764(3) 0.20436(3) 0.07760(3) 0.0423(2) Uani 0.8667 1 d . . P . .
Cu3 Cu 0.12504(3) 0.18765(2) 0.15180(2) 0.0230(2) Uani 1 1 d . . . . .
Br3 Br 0.18747(2) 0.18747(2) 0.18747(2) 0.0274(2) Uani 1 3 d S T P . .
Cu4 Cu 0.03327(3) 0.25074(3) 0.12542(3) 0.0340(2) Uani 1 1 d . . . . .
Br4 Br 0.09031(2) 0.24571(2) 0.15966(2) 0.02959(16) Uani 1 1 d . . . . .
P1 P 0.13047(4) 0.20846(4) 0.01251(4) 0.0229(3) Uani 1 1 d . . . . .
P2 P 0.11556(4) 0.14084(4) 0.05663(4) 0.0224(3) Uani 1 1 d . . . . .
P3 P 0.14210(4) 0.18195(4) 0.08943(4) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.11144(17) 0.16435(18) 0.01383(17) 0.0241(11) Uani 1 1 d . . . . .
C2 C 0.0911(2) 0.1460(2) -0.01898(18) 0.0304(13) Uani 1 1 d . . . . .
C3 C 0.0969(3) 0.1681(3) -0.0544(2) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.1237 0.1722 -0.0584 0.076 Uiso 1 1 calc R U . . .
H3B H 0.0842 0.1923 -0.0523 0.076 Uiso 1 1 calc R U . . .
H3C H 0.0866 0.1542 -0.0757 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0496(2) 0.1432(3) -0.0097(2) 0.0428(17) Uani 1 1 d . . . . .
H4A H 0.0459 0.1244 0.0100 0.064 Uiso 1 1 calc R U . . .
H4B H 0.0357 0.1358 -0.0321 0.064 Uiso 1 1 calc R U . . .
H4C H 0.0405 0.1675 -0.0009 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1077(3) 0.1067(2) -0.0239(2) 0.0459(18) Uani 1 1 d . . . . .
H5A H 0.1116 0.0953 0.0006 0.069 Uiso 1 1 calc R U . . .
H5B H 0.1316 0.1084 -0.0372 0.069 Uiso 1 1 calc R U . . .
H5C H 0.0903 0.0912 -0.0385 0.069 Uiso 1 1 calc R U . . .
C6 C 0.14826(17) 0.21731(16) 0.05645(17) 0.0221(11) Uani 1 1 d . . . . .
C7 C 0.16810(19) 0.25435(17) 0.06510(17) 0.0267(12) Uani 1 1 d . . . . .
C8 C 0.1958(2) 0.2635(2) 0.0342(2) 0.0401(17) Uani 1 1 d . . . . .
H8A H 0.2165 0.2455 0.0348 0.060 Uiso 1 1 calc R U . . .
H8B H 0.2056 0.2888 0.0379 0.060 Uiso 1 1 calc R U . . .
H8C H 0.1832 0.2621 0.0099 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1377(2) 0.2856(2) 0.0671(2) 0.0394(16) Uani 1 1 d . . . . .
H9A H 0.1231 0.2856 0.0439 0.059 Uiso 1 1 calc R U . . .
H9B H 0.1498 0.3100 0.0702 0.059 Uiso 1 1 calc R U . . .
H9C H 0.1211 0.2809 0.0883 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1888(2) 0.25272(19) 0.10261(19) 0.0321(14) Uani 1 1 d . . . . .
H10A H 0.2097 0.2351 0.1007 0.048 Uiso 1 1 calc R U . . .
H10B H 0.1715 0.2443 0.1222 0.048 Uiso 1 1 calc R U . . .
H10C H 0.1983 0.2776 0.1089 0.048 Uiso 1 1 calc R U . . .


_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
Cu1S Cu1S 1.75(6) 28 ?
Cu1S Cu1S 1.75(6) 51 ?
Cu1S Cu1S 1.75(6) 74 ?
Cu1S N1S 2.23(4) 51 ?
Cu1S N1S 2.23(4) 74 ?
Cu1S N1S 2.23(4) . ?
Cu1S Br3 2.80(4) . ?
N1S C1S 1.19(5) . ?
N1S Cu1S 2.23(4) 51 ?
N1S Cu1S 2.23(4) 74 ?
C1S C2S 1.35(4) . ?
Br1 Cu1 2.402(5) . ?
N1N C1N 1.16(6) . ?
N1N C1N 1.16(6) 9 ?
N1N C1N 1.16(6) 5 ?
N1N Cu1 2.100(14) . ?
C1N C1N 1.52(11) 9 ?
C1N C1N 1.52(11) 5 ?
C1N C2N 1.54(3) . ?
C2N C2N 1.35(10) 8 ?
C2N C2N 1.35(10) 11 ?
Cu1 P2 2.3587(15) . ?
Cu1 P2 2.3588(15) 9 ?
Cu1 P2 2.3588(15) 5 ?
Cu1 Cu2 2.6939(14) . ?
Cu1 Cu2 2.6939(14) 9 ?
Cu1 Cu2 2.6939(14) 5 ?
Cu2 P2 2.2878(19) 5 ?
Cu2 P2 2.3324(19) . ?
Cu2 Br2 2.3384(14) . ?
Cu2 P3 2.6195(19) . ?
Cu2 Cu3 2.7828(17) . ?
Br2 Cu4 2.3921(14) . ?
Cu3 P3 2.3228(17) . ?
Cu3 P3 2.3327(16) 5 ?
Cu3 Br4 2.4370(11) . ?
Cu3 Br3 2.5728(12) . ?
Cu3 Cu3 2.7531(15) 5 ?
Cu3 Cu3 2.7532(15) 9 ?
Br3 Cu3 2.5728(12) 9 ?
Br3 Cu3 2.5728(12) 5 ?
Cu4 P1 2.2013(18) 72_454 ?
Cu4 Br4 2.3870(12) . ?
P1 C1 1.720(7) . ?
P1 C6 1.725(6) . ?
P1 Cu4 2.2015(18) 70_454 ?
P2 C1 1.754(6) . ?
P2 P3 2.108(2) . ?
P2 Cu2 2.2878(19) 9 ?
P3 C6 1.744(6) . ?
P3 Cu3 2.3328(16) 9 ?
C1 C2 1.529(9) . ?
C2 C3 1.509(10) . ?
C2 C4 1.527(11) . ?
C2 C5 1.536(11) . ?
C6 C7 1.535(8) . ?
C7 C8 1.521(9) . ?
C7 C10 1.533(9) . ?
C7 C9 1.561(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
Cu1S Cu1S Cu1S 59.995(2) 28 51 ?
Cu1S Cu1S Cu1S 60.0 28 74 ?
Cu1S Cu1S Cu1S 60.0 51 74 ?
Cu1S Cu1S N1S 66.9(9) 28 51 ?
Cu1S Cu1S N1S 66.9(9) 51 51 ?
Cu1S Cu1S N1S 117.8(10) 74 51 ?
Cu1S Cu1S N1S 66.9(9) 28 74 ?
Cu1S Cu1S N1S 117.8(10) 51 74 ?
Cu1S Cu1S N1S 66.9(9) 74 74 ?
N1S Cu1S N1S 118.3(5) 51 74 ?
Cu1S Cu1S N1S 117.8(10) 28 . ?
Cu1S Cu1S N1S 66.9(9) 51 . ?
Cu1S Cu1S N1S 66.9(9) 74 . ?
N1S Cu1S N1S 118.3(5) 51 . ?
N1S Cu1S N1S 118.3(5) 74 . ?
Cu1S Cu1S Br3 144.739(8) 28 . ?
Cu1S Cu1S Br3 144.739(9) 51 . ?
Cu1S Cu1S Br3 144.739(10) 74 . ?
N1S Cu1S Br3 97.5(10) 51 . ?
N1S Cu1S Br3 97.5(10) 74 . ?
N1S Cu1S Br3 97.5(10) . . ?
C1S N1S Cu1S 153.1(10) . 51 ?
C1S N1S Cu1S 153.1(10) . 74 ?
Cu1S N1S Cu1S 46.2(17) 51 74 ?
C1S N1S Cu1S 153.1(10) . . ?
Cu1S N1S Cu1S 46.2(17) 51 . ?
Cu1S N1S Cu1S 46.2(17) 74 . ?
N1S C1S C2S 180(5) . . ?
C1N N1N C1N 82(5) . 9 ?
C1N N1N C1N 82(5) . 5 ?
C1N N1N C1N 82(5) 9 5 ?
C1N N1N Cu1 131(3) . . ?
C1N N1N Cu1 131(3) 9 . ?
C1N N1N Cu1 131(3) 5 . ?
N1N C1N C1N 49(2) . 9 ?
N1N C1N C1N 49(2) . 5 ?
C1N C1N C1N 60.000(15) 9 5 ?
N1N C1N C2N 164(6) . . ?
C1N C1N C2N 118(5) 9 . ?
C1N C1N C2N 119(5) 5 . ?
C2N C2N C2N 60.00(2) 8 11 ?
C2N C2N C1N 150(10) 8 . ?
C2N C2N C1N 144(10) 11 . ?
N1N Cu1 P2 112.04(5) . . ?
N1N Cu1 P2 112.04(5) . 9 ?
P2 Cu1 P2 106.78(5) . 9 ?
N1N Cu1 P2 112.04(5) . 5 ?
P2 Cu1 P2 106.79(5) . 5 ?
P2 Cu1 P2 106.78(5) 9 5 ?
P2 Cu1 Br1 112.04(5) . . ?
P2 Cu1 Br1 112.04(5) 9 . ?
P2 Cu1 Br1 112.04(5) 5 . ?
N1N Cu1 Cu2 119.94(4) . . ?
P2 Cu1 Cu2 54.50(5) . . ?
P2 Cu1 Cu2 128.02(8) 9 . ?
P2 Cu1 Cu2 53.35(5) 5 . ?
Br1 Cu1 Cu2 119.94(4) . . ?
N1N Cu1 Cu2 119.94(4) . 9 ?
P2 Cu1 Cu2 53.35(5) . 9 ?
P2 Cu1 Cu2 54.49(5) 9 9 ?
P2 Cu1 Cu2 128.02(8) 5 9 ?
Br1 Cu1 Cu2 119.94(4) . 9 ?
Cu2 Cu1 Cu2 97.26(5) . 9 ?
N1N Cu1 Cu2 119.94(4) . 5 ?
P2 Cu1 Cu2 128.02(8) . 5 ?
P2 Cu1 Cu2 53.35(5) 9 5 ?
P2 Cu1 Cu2 54.49(5) 5 5 ?
Br1 Cu1 Cu2 119.94(4) . 5 ?
Cu2 Cu1 Cu2 97.26(5) . 5 ?
Cu2 Cu1 Cu2 97.26(5) 9 5 ?
P2 Cu2 P2 110.09(8) 5 . ?
P2 Cu2 Br2 121.48(7) 5 . ?
P2 Cu2 Br2 115.62(7) . . ?
P2 Cu2 P3 121.60(7) 5 . ?
P2 Cu2 P3 49.97(5) . . ?
Br2 Cu2 P3 115.45(6) . . ?
P2 Cu2 Cu1 55.81(4) 5 . ?
P2 Cu2 Cu1 55.41(4) . . ?
Br2 Cu2 Cu1 136.82(7) . . ?
P3 Cu2 Cu1 90.64(5) . . ?
P2 Cu2 Cu3 89.18(6) 5 . ?
P2 Cu2 Cu3 95.88(6) . . ?
Br2 Cu2 Cu3 119.15(6) . . ?
P3 Cu2 Cu3 50.82(4) . . ?
Cu1 Cu2 Cu3 104.03(5) . . ?
Cu2 Br2 Cu4 97.88(5) . . ?
P3 Cu3 P3 121.77(8) . 5 ?
P3 Cu3 Br4 108.64(5) . . ?
P3 Cu3 Br4 105.29(5) 5 . ?
P3 Cu3 Br3 104.37(5) . . ?
P3 Cu3 Br3 104.08(5) 5 . ?
Br4 Cu3 Br3 112.80(4) . . ?
P3 Cu3 Cu3 106.54(5) . 5 ?
P3 Cu3 Cu3 53.58(5) 5 5 ?
Br4 Cu3 Cu3 144.82(5) . 5 ?
Br3 Cu3 Cu3 57.653(19) . 5 ?
P3 Cu3 Cu3 53.91(5) . 9 ?
P3 Cu3 Cu3 106.25(5) 5 9 ?
Br4 Cu3 Cu3 148.44(5) . 9 ?
Br3 Cu3 Cu3 57.652(19) . 9 ?
Cu3 Cu3 Cu3 60.0 5 9 ?
P3 Cu3 Cu2 60.95(5) . . ?
P3 Cu3 Cu2 73.15(5) 5 . ?
Br4 Cu3 Cu2 90.37(4) . . ?
Br3 Cu3 Cu2 156.22(4) . . ?
Cu3 Cu3 Cu2 106.29(3) 5 . ?
Cu3 Cu3 Cu2 99.81(3) 9 . ?
Cu3 Br3 Cu3 64.69(4) 9 5 ?
Cu3 Br3 Cu3 64.70(4) 9 . ?
Cu3 Br3 Cu3 64.69(4) 5 . ?
Cu3 Br3 Cu1S 141.84(2) 9 . ?
Cu3 Br3 Cu1S 141.84(2) 5 . ?
Cu3 Br3 Cu1S 141.84(2) . . ?
P1 Cu4 Br4 130.09(7) 72_454 . ?
P1 Cu4 Br2 117.13(6) 72_454 . ?
Br4 Cu4 Br2 112.76(5) . . ?
Cu4 Br4 Cu3 116.17(4) . . ?
C1 P1 C6 106.8(3) . . ?
C1 P1 Cu4 126.6(2) . 70_454 ?
C6 P1 Cu4 125.9(2) . 70_454 ?
C1 P2 P3 100.9(2) . . ?
C1 P2 Cu2 125.5(2) . 9 ?
P3 P2 Cu2 88.49(8) . 9 ?
C1 P2 Cu2 111.8(2) . . ?
P3 P2 Cu2 72.11(7) . . ?
Cu2 P2 Cu2 122.12(8) 9 . ?
C1 P2 Cu1 141.2(2) . . ?
P3 P2 Cu1 115.44(8) . . ?
Cu2 P2 Cu1 70.85(5) 9 . ?
Cu2 P2 Cu1 70.09(5) . . ?
C6 P3 P2 100.8(2) . . ?
C6 P3 Cu3 128.3(2) . . ?
P2 P3 Cu3 118.54(8) . . ?
C6 P3 Cu3 128.1(2) . 9 ?
P2 P3 Cu3 107.22(7) . 9 ?
Cu3 P3 Cu3 72.51(6) . 9 ?
C6 P3 Cu2 114.5(2) . . ?
P2 P3 Cu2 57.92(6) . . ?
Cu3 P3 Cu2 68.23(5) . . ?
Cu3 P3 Cu2 117.44(6) 9 . ?
C2 C1 P1 124.2(5) . . ?
C2 C1 P2 120.3(5) . . ?
P1 C1 P2 115.5(4) . . ?
C3 C2 C4 110.6(7) . . ?
C3 C2 C1 110.8(6) . . ?
C4 C2 C1 108.9(6) . . ?
C3 C2 C5 109.2(7) . . ?
C4 C2 C5 109.9(7) . . ?
C1 C2 C5 107.4(6) . . ?
C7 C6 P1 120.9(4) . . ?
C7 C6 P3 123.3(4) . . ?
P1 C6 P3 115.9(3) . . ?
C8 C7 C10 109.3(6) . . ?
C8 C7 C6 109.9(5) . . ?
C10 C7 C6 111.5(5) . . ?
C8 C7 C9 109.4(6) . . ?
C10 C7 C9 108.9(6) . . ?
C6 C7 C9 107.8(6) . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.131

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1056484'
_audit_update_record             
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H36 Cu7 I6 P6, C24 H48 K O6'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C44 H84 Cu7 I6 K O6 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         2140.28
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
Cu Cu -1.9646 0.5888 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   18.0501(3)
_cell_length_b                   13.3882(3)
_cell_length_c                   29.8992(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.068(2)
_cell_angle_gamma                90
_cell_volume                     7225.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    122.98(17)
_cell_measurement_reflns_used    20189
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      73.4570
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'

_exptl_crystal_size_max          0.2349
_exptl_crystal_size_mid          0.2125
_exptl_crystal_size_min          0.0827
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4104
_exptl_absorpt_coefficient_mu    24.414
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      122.98(17)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546

# number of measured reflections (redundant set)
_diffrn_reflns_number            34780
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         73.79
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             13847
# number of observed reflections (> n sig(I))
_reflns_number_gt                12857
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'


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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.1266P)²+287.7659P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         13847
_refine_ls_number_parameters     638
_refine_ls_number_restraints     312
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1130
_refine_ls_wR_factor_ref         0.3063
_refine_ls_wR_factor_gt          0.3039
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.034
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.330

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

I1 I Uani 0.79251(7) 0.33773(9) 0.42127(4) 1.000 0.0484(4) d . . .
I2 I Uani 0.70809(7) 0.66127(9) 0.42126(4) 1.000 0.0483(4) d . . .
I3 I Uani 0.92638(6) 0.46838(9) 0.20250(4) 1.000 0.0445(3) d . . .
I4 I Uani 0.93183(16) 0.2613(2) 0.31379(11) 0.900 0.0454(7) d P . .
I5 I Uani 0.56828(7) 0.73757(9) 0.31272(4) 1.000 0.0481(4) d . . .
I6 I Uani 0.57354(6) 0.53036(9) 0.20240(4) 1.000 0.0445(3) d . . .
I4A I Uiso 0.9344(18) 0.262(3) 0.3033(9) 0.100 0.045(7) d P . .
Cu1 Cu Uani 0.82267(13) 0.46415(19) 0.25722(9) 1.000 0.0396(8) d . . .
Cu2 Cu Uani 0.83064(15) 0.38057(19) 0.33788(9) 1.000 0.0426(8) d . . .
Cu3 Cu Uani 0.75013(16) 0.4996(2) 0.38271(9) 1.000 0.0443(8) d . . .
Cu4 Cu Uani 0.66953(15) 0.61807(19) 0.33795(9) 1.000 0.0432(8) d . . .
Cu5 Cu Uani 0.67689(14) 0.53471(19) 0.25725(9) 1.000 0.0401(8) d . . .
Cu6 Cu Uani 1.01278(14) 0.81665(19) 0.26143(9) 1.000 0.0410(8) d . . .
Cu7 Cu Uani 0.51279(14) 0.68187(19) 0.23853(9) 1.000 0.0407(8) d . . .
P1 P Uani 0.9166(2) 0.7308(3) 0.28668(15) 1.000 0.0370(12) d . . .
P2 P Uani 0.7735(2) 0.6299(3) 0.27984(15) 1.000 0.0344(11) d . . .
P3 P Uani 0.8419(2) 0.5577(3) 0.32766(14) 1.000 0.0344(11) d . . .
P4 P Uani 0.4168(2) 0.7684(3) 0.21308(15) 1.000 0.0367(12) d . . .
P5 P Uani 0.7265(2) 0.3693(3) 0.27995(14) 1.000 0.0343(11) d . . .
P6 P Uani 0.6584(2) 0.4417(3) 0.32763(14) 1.000 0.0339(11) d . . .
C1 C Uani 0.8302(9) 0.7263(12) 0.2616(6) 1.000 0.037(5) d . . .
C2 C Uani 0.8077(10) 0.7965(14) 0.2242(6) 1.000 0.043(6) d . . .
C3 C Uani 0.7231(12) 0.8024(16) 0.2196(8) 1.000 0.060(8) d . . .
C4 C Uani 0.8370(17) 0.7522(19) 0.1802(7) 1.000 0.075(9) d . . .
C5 C Uani 0.8358(13) 0.9042(16) 0.2325(9) 1.000 0.068(9) d . . .
C6 C Uani 0.9188(9) 0.6345(12) 0.3258(6) 1.000 0.036(5) d . . .
C7 C Uani 0.9876(9) 0.6144(12) 0.3559(6) 1.000 0.037(5) d . . .
C8 C Uani 1.0410(11) 0.5442(19) 0.3298(9) 1.000 0.067(8) d . . .
C9 C Uani 1.0260(15) 0.7127(16) 0.3677(8) 1.000 0.071(9) d . . .
C10 C Uani 0.9641(14) 0.561(2) 0.3982(7) 1.000 0.069(8) d . . .
C11 C Uani 0.6685(9) 0.2740(13) 0.2623(5) 1.000 0.035(5) d . . .
C12 C Uani 0.6922(10) 0.2014(13) 0.2243(6) 1.000 0.041(5) d . . .
C13 C Uani 0.6647(13) 0.0977(16) 0.2320(9) 1.000 0.067(8) d . . .
C14 C Uani 0.6609(16) 0.243(2) 0.1807(7) 1.000 0.075(10) d . . .
C15 C Uani 0.7767(12) 0.1926(19) 0.2198(9) 1.000 0.068(8) d . . .
C16 C Uani 0.5800(9) 0.3646(11) 0.3259(6) 1.000 0.036(5) d . . .
C17 C Uani 0.5132(9) 0.3821(13) 0.3556(6) 1.000 0.040(5) d . . .
C18 C Uani 0.4597(13) 0.452(2) 0.3305(8) 1.000 0.069(9) d . . .
C19 C Uani 0.5367(13) 0.4377(19) 0.3985(7) 1.000 0.061(8) d . . .
C20 C Uani 0.4737(14) 0.2879(15) 0.3682(8) 1.000 0.066(8) d . . .
K1 K Uani 0.00000 0.00000 0.50000 1.000 0.057(2) d S . .
O1 O Uani 0.0297(13) 0.1803(18) 0.4701(8) 1.000 0.099(3) d U . .
O2 O Uani 0.1295(11) -0.0560(17) 0.4672(7) 1.000 0.087(3) d U . .
O3 O Uani 0.0793(11) 0.0478(15) 0.5733(6) 1.000 0.082(3) d U . .
C21 C Uani 0.064(3) 0.214(4) 0.4309(15) 1.000 0.128(3) d U . .
C22 C Uani 0.050(3) 0.320(4) 0.4289(15) 1.000 0.128(3) d U . .
C23 C Uani 0.029(3) 0.350(4) 0.4771(15) 1.000 0.128(3) d U . .
C24 C Uani 0.000(3) 0.260(3) 0.4929(16) 1.000 0.128(3) d U . .
C25 C Uani 0.1804(18) -0.119(3) 0.4906(11) 1.000 0.091(2) d U . .
C26 C Uani 0.2298(18) -0.157(3) 0.4609(10) 1.000 0.091(2) d U . .
C27 C Uani 0.1999(18) -0.136(3) 0.4126(11) 1.000 0.091(2) d U . .
C28 C Uani 0.1358(18) -0.070(3) 0.4205(11) 1.000 0.090(2) d U . .
C29 C Uani 0.0853(16) -0.027(2) 0.6088(9) 1.000 0.0740(17) d U . .
C30 C Uani 0.1305(15) 0.023(2) 0.6444(9) 1.000 0.0740(17) d U . .
C31 C Uani 0.1743(15) 0.102(2) 0.6177(9) 1.000 0.0740(17) d U . .
C32 C Uani 0.1418(15) 0.111(2) 0.5746(9) 1.000 0.0740(17) d U . .
K2 K Uani 0.50000 0.00000 0.50000 1.000 0.0577(19) d S . .
O4 O Uani 0.4690(13) -0.1787(19) 0.4699(8) 1.000 0.103(3) d U . .
O5 O Uani 0.5796(10) 0.0459(15) 0.4263(6) 1.000 0.0770(17) d U . .
O6 O Uani 0.3710(12) 0.0541(18) 0.4668(7) 1.000 0.0940(17) d U . .
C33 C Uani 0.465(3) -0.264(4) 0.5017(16) 1.000 0.137(5) d U . .
C34 C Uani 0.474(3) -0.345(4) 0.4768(15) 1.000 0.137(5) d U . .
C35 C Uani 0.455(2) -0.322(3) 0.4274(12) 1.000 0.103(3) d U . .
C36 C Uani 0.437(2) -0.213(3) 0.4291(12) 1.000 0.103(3) d U . .
C37 C Uani 0.5867(16) -0.027(2) 0.3911(9) 1.000 0.0770(17) d U . .
C38 C Uani 0.6315(16) 0.021(2) 0.3564(9) 1.000 0.0770(17) d U . .
C39 C Uani 0.6763(16) 0.100(2) 0.3808(9) 1.000 0.0770(17) d U . .
C40 C Uani 0.6409(16) 0.117(2) 0.4241(9) 1.000 0.0770(17) d U . .
C41 C Uani 0.3647(19) 0.068(3) 0.4206(11) 1.000 0.0940(17) d U . .
C42 C Uani 0.3017(19) 0.137(3) 0.4121(11) 1.000 0.0940(17) d U . .
C43 C Uani 0.2854(19) 0.190(3) 0.4566(11) 1.000 0.0940(17) d U . .
C44 C Uani 0.3192(19) 0.121(3) 0.4913(11) 1.000 0.0940(17) d U . .
H3A H Uiso 0.71060 0.84660 0.19540 1.000 0.0900 c R . .
H3B H Uiso 0.70210 0.82730 0.24690 1.000 0.0900 c R . .
H3C H Uiso 0.70370 0.73700 0.21350 1.000 0.0900 c R . .
H4A H Uiso 0.82350 0.79520 0.15580 1.000 0.1110 c R . .
H4B H Uiso 0.81580 0.68730 0.17560 1.000 0.1110 c R . .
H4C H Uiso 0.89000 0.74670 0.18170 1.000 0.1110 c R . .
H5A H Uiso 0.82110 0.94620 0.20800 1.000 0.1020 c R . .
H5B H Uiso 0.88890 0.90380 0.23480 1.000 0.1020 c R . .
H5C H Uiso 0.81490 0.92930 0.25980 1.000 0.1020 c R . .
H8A H Uiso 1.01580 0.48330 0.32250 1.000 0.1000 c R . .
H8B H Uiso 1.08350 0.52950 0.34800 1.000 0.1000 c R . .
H8C H Uiso 1.05680 0.57670 0.30280 1.000 0.1000 c R . .
H9A H Uiso 1.04040 0.74640 0.34070 1.000 0.1060 c R . .
H9B H Uiso 1.06920 0.69920 0.38550 1.000 0.1060 c R . .
H9C H Uiso 0.99260 0.75430 0.38430 1.000 0.1060 c R . .
H10A H Uiso 0.93950 0.49970 0.39050 1.000 0.1030 c R . .
H10B H Uiso 0.93100 0.60270 0.41490 1.000 0.1030 c R . .
H10C H Uiso 1.00710 0.54620 0.41600 1.000 0.1030 c R . .
H13A H Uiso 0.68470 0.07270 0.25960 1.000 0.1010 c R . .
H13B H Uiso 0.68030 0.05560 0.20780 1.000 0.1010 c R . .
H13C H Uiso 0.61160 0.09820 0.23360 1.000 0.1010 c R . .
H14A H Uiso 0.67890 0.30940 0.17620 1.000 0.1150 c R . .
H14B H Uiso 0.60780 0.24360 0.18230 1.000 0.1150 c R . .
H14C H Uiso 0.67630 0.20110 0.15630 1.000 0.1150 c R . .
H15A H Uiso 0.79750 0.25740 0.21430 1.000 0.1020 c R . .
H15B H Uiso 0.78850 0.14890 0.19530 1.000 0.1020 c R . .
H15C H Uiso 0.79710 0.16580 0.24690 1.000 0.1020 c R . .
H18A H Uiso 0.48500 0.51330 0.32310 1.000 0.1040 c R . .
H18B H Uiso 0.41800 0.46720 0.34930 1.000 0.1040 c R . .
H18C H Uiso 0.44290 0.42050 0.30360 1.000 0.1040 c R . .
H19A H Uiso 0.56140 0.49870 0.39060 1.000 0.0910 c R . .
H19B H Uiso 0.56970 0.39640 0.41560 1.000 0.0910 c R . .
H19C H Uiso 0.49360 0.45270 0.41610 1.000 0.0910 c R . .
H20A H Uiso 0.45870 0.25330 0.34160 1.000 0.0990 c R . .
H20B H Uiso 0.43080 0.30400 0.38570 1.000 0.0990 c R . .
H20C H Uiso 0.50630 0.24610 0.38530 1.000 0.0990 c R . .
H21A H Uiso 0.04420 0.18030 0.40480 1.000 0.1530 c R . .
H21B H Uiso 0.11740 0.20140 0.43210 1.000 0.1530 c R . .
H22A H Uiso 0.00910 0.33440 0.40850 1.000 0.1530 c R . .
H22B H Uiso 0.09320 0.35670 0.41900 1.000 0.1530 c R . .
H23A H Uiso 0.07190 0.37110 0.49410 1.000 0.1530 c R . .
H23B H Uiso -0.00810 0.40270 0.47750 1.000 0.1530 c R . .
H24A H Uiso 0.01160 0.25340 0.52450 1.000 0.1530 c R . .
H24B H Uiso -0.05310 0.26010 0.48950 1.000 0.1530 c R . .
H25A H Uiso 0.20610 -0.08120 0.51340 1.000 0.1090 c R . .
H25B H Uiso 0.15380 -0.17320 0.50500 1.000 0.1090 c R . .
H26A H Uiso 0.23580 -0.22790 0.46550 1.000 0.1090 c R . .
H26B H Uiso 0.27760 -0.12490 0.46480 1.000 0.1090 c R . .
H27A H Uiso 0.23700 -0.10350 0.39430 1.000 0.1090 c R . .
H27B H Uiso 0.18460 -0.19770 0.39810 1.000 0.1090 c R . .
H28A H Uiso 0.14330 -0.00610 0.40570 1.000 0.1090 c R . .
H28B H Uiso 0.09090 -0.09990 0.40870 1.000 0.1090 c R . .
H29A H Uiso 0.11000 -0.08710 0.59790 1.000 0.0890 c R . .
H29B H Uiso 0.03680 -0.04570 0.62000 1.000 0.0890 c R . .
H30A H Uiso 0.16360 -0.02410 0.65900 1.000 0.0890 c R . .
H30B H Uiso 0.09900 0.05370 0.66680 1.000 0.0890 c R . .
H31A H Uiso 0.17250 0.16600 0.63310 1.000 0.0890 c R . .
H31B H Uiso 0.22570 0.08220 0.61500 1.000 0.0890 c R . .
H32A H Uiso 0.12700 0.17990 0.56920 1.000 0.0890 c R . .
H32B H Uiso 0.17710 0.09200 0.55180 1.000 0.0890 c R . .
H33A H Uiso 0.50350 -0.25900 0.52420 1.000 0.1640 c R . .
H33B H Uiso 0.41720 -0.26580 0.51650 1.000 0.1640 c R . .
H34A H Uiso 0.44290 -0.39870 0.48770 1.000 0.1640 c R . .
H34B H Uiso 0.52550 -0.36740 0.47880 1.000 0.1640 c R . .
H35A H Uiso 0.49660 -0.33500 0.40780 1.000 0.1240 c R . .
H35B H Uiso 0.41250 -0.36040 0.41740 1.000 0.1240 c R . .
H36A H Uiso 0.45900 -0.17850 0.40380 1.000 0.1240 c R . .
H36B H Uiso 0.38420 -0.20240 0.42880 1.000 0.1240 c R . .
H37A H Uiso 0.53830 -0.04560 0.37940 1.000 0.0930 c R . .
H37B H Uiso 0.61100 -0.08710 0.40210 1.000 0.0930 c R . .
H38A H Uiso 0.60000 0.05060 0.33370 1.000 0.0930 c R . .
H38B H Uiso 0.66400 -0.02760 0.34220 1.000 0.0930 c R . .
H39A H Uiso 0.72700 0.07800 0.38500 1.000 0.0930 c R . .
H39B H Uiso 0.67690 0.16180 0.36370 1.000 0.0930 c R . .
H40A H Uiso 0.67570 0.10460 0.44830 1.000 0.0930 c R . .
H40B H Uiso 0.62270 0.18460 0.42640 1.000 0.0930 c R . .
H41A H Uiso 0.35610 0.00480 0.40590 1.000 0.1130 c R . .
H41B H Uiso 0.41010 0.09680 0.40890 1.000 0.1130 c R . .
H42A H Uiso 0.25860 0.09980 0.40220 1.000 0.1130 c R . .
H42B H Uiso 0.31460 0.18520 0.38920 1.000 0.1130 c R . .
H43A H Uiso 0.30840 0.25560 0.45740 1.000 0.1130 c R . .
H43B H Uiso 0.23250 0.19760 0.46120 1.000 0.1130 c R . .
H44A H Uiso 0.34570 0.15950 0.51380 1.000 0.1130 c R . .
H44B H Uiso 0.28090 0.08250 0.50610 1.000 0.1130 c R . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.650(3) . . yes
I1 Cu3 2.571(3) . . yes
I2 Cu3 2.567(3) . . yes
I2 Cu4 2.649(3) . . yes
I3 Cu1 2.488(3) . . yes
I3 Cu6 2.548(3) . 2_745 yes
I4 Cu2 2.531(4) . . yes
I4 Cu6 2.571(4) . 2_745 yes
I4A Cu2 2.67(3) . . yes
I4A Cu6 2.28(3) . 2_745 yes
I5 Cu4 2.543(3) . . yes
I5 Cu7 2.545(3) . . yes
I6 Cu7 2.547(3) . . yes
I6 Cu5 2.483(3) . . yes
Cu1 P2 2.484(5) . . yes
Cu1 P3 2.475(5) . . yes
Cu1 P5 2.256(5) . . yes
Cu2 P3 2.400(5) . . yes
Cu2 P5 2.559(5) . . yes
Cu3 P3 2.463(5) . . yes
Cu3 P6 2.459(5) . . yes
Cu4 P2 2.564(5) . . yes
Cu4 P6 2.390(5) . . yes
Cu5 P2 2.262(5) . . yes
Cu5 P5 2.483(5) . . yes
Cu5 P6 2.468(5) . . yes
Cu6 P1 2.215(5) . . yes
Cu7 P4 2.218(5) . . yes
K1 O2 2.64(2) . . yes
K1 O3 2.693(19) . . yes
K1 O1 2.63(2) . 3_556 yes
K1 O2 2.64(2) . 3_556 yes
K1 O3 2.693(19) . 3_556 yes
K1 O1 2.63(2) . . yes
K2 O6 2.63(2) . . yes
K2 O5 2.703(18) . . yes
K2 O6 2.63(2) . 3_656 yes
K2 O4 2.62(3) . . yes
K2 O5 2.703(18) . 3_656 yes
K2 O4 2.62(3) . 3_656 yes
P1 C1 1.731(17) . . yes
P1 C6 1.741(17) . . yes
P2 P3 2.121(6) . . yes
P2 C1 1.736(17) . . yes
P3 C6 1.728(17) . . yes
P4 C11 1.709(16) . 2_655 yes
P4 C16 1.738(17) . 2_655 yes
P5 C11 1.732(17) . . yes
P5 P6 2.118(6) . . yes
P6 C16 1.752(16) . . yes
O1 C21 1.40(5) . . yes
O1 C24 1.38(5) . . yes
O2 C28 1.41(4) . . yes
O2 C25 1.43(4) . . yes
O3 C32 1.41(3) . . yes
O3 C29 1.46(3) . . yes
O4 C33 1.49(6) . . yes
O4 C36 1.43(4) . . yes
O5 C37 1.44(3) . . yes
O5 C40 1.46(3) . . yes
O6 C41 1.40(4) . . yes
O6 C44 1.49(4) . . yes
C1 C2 1.52(3) . . no
C2 C3 1.54(3) . . no
C2 C4 1.54(3) . . no
C2 C5 1.55(3) . . no
C6 C7 1.56(2) . . no
C7 C10 1.51(3) . . no
C7 C9 1.53(3) . . no
C7 C8 1.56(3) . . no
C11 C12 1.56(2) . . no
C12 C15 1.54(3) . . no
C12 C14 1.53(3) . . no
C12 C13 1.49(3) . . no
C16 C17 1.52(2) . . no
C17 C19 1.54(3) . . no
C17 C18 1.54(3) . . no
C17 C20 1.50(3) . . no
C3 H3B 0.9600 . . no
C3 H3C 0.9600 . . no
C3 H3A 0.9600 . . no
C4 H4C 0.9600 . . no
C4 H4A 0.9600 . . no
C4 H4B 0.9600 . . no
C5 H5B 0.9600 . . no
C5 H5C 0.9600 . . no
C5 H5A 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8A 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9A 0.9600 . . no
C9 H9B 0.9600 . . no
C10 H10B 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13C 0.9600 . . no
C13 H13B 0.9600 . . no
C14 H14B 0.9600 . . no
C14 H14C 0.9600 . . no
C14 H14A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15A 0.9600 . . no
C15 H15C 0.9600 . . no
C18 H18B 0.9600 . . no
C18 H18A 0.9700 . . no
C18 H18C 0.9600 . . no
C19 H19A 0.9600 . . no
C19 H19B 0.9600 . . no
C19 H19C 0.9600 . . no
C20 H20B 0.9600 . . no
C20 H20A 0.9600 . . no
C20 H20C 0.9600 . . no
C21 C22 1.44(8) . . no
C22 C23 1.54(7) . . no
C23 C24 1.40(7) . . no
C25 C26 1.36(5) . . no
C26 C27 1.57(5) . . no
C27 C28 1.48(5) . . no
C29 C30 1.50(4) . . no
C30 C31 1.54(4) . . no
C31 C32 1.42(4) . . no
C21 H21A 0.9700 . . no
C21 H21B 0.9800 . . no
C22 H22B 0.9700 . . no
C22 H22A 0.9800 . . no
C23 H23A 0.9700 . . no
C23 H23B 0.9700 . . no
C24 H24B 0.9600 . . no
C24 H24A 0.9700 . . no
C25 H25A 0.9700 . . no
C25 H25B 0.9700 . . no
C26 H26A 0.9700 . . no
C26 H26B 0.9700 . . no
C27 H27B 0.9700 . . no
C27 H27A 0.9700 . . no
C28 H28A 0.9700 . . no
C28 H28B 0.9700 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9700 . . no
C30 H30A 0.9700 . . no
C30 H30B 0.9700 . . no
C31 H31A 0.9700 . . no
C31 H31B 0.9700 . . no
C32 H32B 0.9700 . . no
C32 H32A 0.9700 . . no
C33 C34 1.33(7) . . no
C34 C35 1.55(6) . . no
C35 C36 1.50(6) . . no
C37 C38 1.47(4) . . no
C38 C39 1.52(4) . . no
C39 C40 1.46(4) . . no
C41 C42 1.49(5) . . no
C42 C43 1.54(5) . . no
C43 C44 1.52(5) . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9800 . . no
C35 H35A 0.9700 . . no
C35 H35B 0.9700 . . no
C36 H36A 0.9700 . . no
C36 H36B 0.9600 . . no
C37 H37A 0.9700 . . no
C37 H37B 0.9700 . . no
C38 H38A 0.9700 . . no
C38 H38B 0.9700 . . no
C39 H39A 0.9700 . . no
C39 H39B 0.9700 . . no
C40 H40A 0.9700 . . no
C40 H40B 0.9700 . . no
C41 H41A 0.9700 . . no
C41 H41B 0.9700 . . no
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no
C43 H43A 0.9700 . . no
C43 H43B 0.9700 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu3 58.20(9) . . . yes
Cu3 I2 Cu4 58.08(9) . . . yes
Cu1 I3 Cu6 91.59(9) . . 2_745 yes
Cu2 I4 Cu6 110.40(13) . . 2_745 yes
Cu2 I4A Cu6 115.7(15) . . 2_745 yes
Cu4 I5 Cu7 110.87(9) . . . yes
Cu5 I6 Cu7 91.41(9) . . . yes
I3 Cu1 P2 115.34(14) . . . yes
I3 Cu1 P3 116.31(13) . . . yes
I3 Cu1 P5 142.24(16) . . . yes
P2 Cu1 P3 50.65(14) . . . yes
P2 Cu1 P5 98.37(16) . . . yes
P3 Cu1 P5 97.80(17) . . . yes
I1 Cu2 I4 108.63(12) . . . yes
I1 Cu2 I4A 114.8(7) . . . yes
I1 Cu2 P3 110.84(14) . . . yes
I1 Cu2 P5 115.64(14) . . . yes
I4 Cu2 P3 121.73(15) . . . yes
I4 Cu2 P5 107.45(15) . . . yes
I4A Cu2 P3 118.7(8) . . . yes
I4A Cu2 P5 102.6(6) . . . yes
P3 Cu2 P5 91.97(16) . . . yes
I1 Cu3 I2 126.68(11) . . . yes
I1 Cu3 P3 111.47(14) . . . yes
I1 Cu3 P6 103.55(14) . . . yes
I2 Cu3 P3 103.48(14) . . . yes
I2 Cu3 P6 111.55(14) . . . yes
P3 Cu3 P6 96.02(16) . . . yes
I2 Cu4 I5 109.24(10) . . . yes
I2 Cu4 P2 115.59(14) . . . yes
I2 Cu4 P6 111.04(14) . . . yes
I5 Cu4 P2 106.65(13) . . . yes
I5 Cu4 P6 121.54(14) . . . yes
P2 Cu4 P6 92.01(16) . . . yes
I6 Cu5 P2 142.05(16) . . . yes
I6 Cu5 P5 115.47(14) . . . yes
I6 Cu5 P6 116.68(13) . . . yes
P2 Cu5 P5 98.23(16) . . . yes
P2 Cu5 P6 97.74(17) . . . yes
P5 Cu5 P6 50.66(14) . . . yes
I3 Cu6 P1 127.36(16) 2_755 . . yes
I4 Cu6 P1 117.01(17) 2_755 . . yes
I4A Cu6 P1 116.9(9) 2_755 . . yes
I3 Cu6 I4 115.60(12) 2_755 . 2_755 yes
I3 Cu6 I4A 115.8(9) 2_755 . 2_755 yes
I5 Cu7 I6 115.72(10) . . . yes
I5 Cu7 P4 116.91(16) . . . yes
I6 Cu7 P4 127.37(16) . . . yes
O1 K1 O3 92.9(7) . . 3_556 yes
O2 K1 O3 84.3(6) . . . yes
O1 K1 O2 92.7(7) 3_556 . . yes
O2 K1 O2 180.00 . . 3_556 yes
O2 K1 O3 95.7(6) . . 3_556 yes
O1 K1 O3 92.9(7) 3_556 . . yes
O2 K1 O3 95.7(6) 3_556 . . yes
O3 K1 O3 180.00 . . 3_556 yes
O1 K1 O2 87.3(7) 3_556 . 3_556 yes
O1 K1 O3 87.1(7) 3_556 . 3_556 yes
O2 K1 O3 84.3(6) 3_556 . 3_556 yes
O1 K1 O1 180.00 . . 3_556 yes
O1 K1 O2 87.3(7) . . . yes
O1 K1 O3 87.1(7) . . . yes
O1 K1 O2 92.7(7) . . 3_556 yes
O5 K2 O5 180.00 . . 3_656 yes
O5 K2 O6 95.8(6) . . . yes
O4 K2 O5 87.6(7) 3_656 . . yes
O5 K2 O6 95.8(6) 3_656 . 3_656 yes
O5 K2 O6 84.2(6) . . 3_656 yes
O4 K2 O6 93.8(7) 3_656 . . yes
O5 K2 O6 84.2(6) 3_656 . . yes
O6 K2 O6 180.00 . . 3_656 yes
O4 K2 O5 92.4(7) 3_656 . 3_656 yes
O4 K2 O6 86.2(7) 3_656 . 3_656 yes
O4 K2 O4 180.00 . . 3_656 yes
O4 K2 O5 87.6(7) . . 3_656 yes
O4 K2 O6 93.8(7) . . 3_656 yes
O4 K2 O6 86.2(7) . . . yes
O4 K2 O5 92.4(7) . . . yes
Cu6 P1 C6 126.6(6) . . . yes
Cu6 P1 C1 125.2(6) . . . yes
C1 P1 C6 106.6(8) . . . yes
Cu5 P2 C1 141.2(6) . . . yes
Cu5 P2 P3 113.1(2) . . . yes
Cu4 P2 C1 133.7(6) . . . yes
Cu4 P2 Cu5 66.61(13) . . . yes
P3 P2 C1 102.0(6) . . . yes
Cu1 P2 Cu4 113.04(17) . . . yes
Cu1 P2 Cu5 72.00(14) . . . yes
Cu1 P2 P3 64.44(16) . . . yes
Cu1 P2 C1 111.6(6) . . . yes
Cu4 P2 P3 86.62(19) . . . yes
Cu1 P3 Cu3 108.37(17) . . . yes
Cu3 P3 C6 138.6(6) . . . yes
Cu1 P3 P2 64.91(17) . . . yes
Cu1 P3 C6 112.7(6) . . . yes
Cu2 P3 Cu3 62.97(13) . . . yes
Cu2 P3 P2 119.1(2) . . . yes
Cu2 P3 C6 131.3(6) . . . yes
Cu1 P3 Cu2 66.20(14) . . . yes
Cu3 P3 P2 101.72(19) . . . yes
P2 P3 C6 100.0(6) . . . yes
Cu7 P4 C11 125.4(6) . . 2_655 yes
Cu7 P4 C16 126.2(6) . . 2_655 yes
C11 P4 C16 106.7(8) 2_655 . 2_655 yes
Cu1 P5 Cu2 66.79(13) . . . yes
Cu2 P5 P6 86.78(19) . . . yes
Cu1 P5 Cu5 72.12(14) . . . yes
Cu2 P5 C11 133.9(6) . . . yes
Cu5 P5 P6 64.31(16) . . . yes
Cu2 P5 Cu5 113.38(17) . . . yes
Cu1 P5 P6 113.1(2) . . . yes
Cu1 P5 C11 142.0(6) . . . yes
Cu5 P5 C11 110.9(6) . . . yes
P6 P5 C11 101.0(6) . . . yes
Cu5 P6 C16 112.5(6) . . . yes
P5 P6 C16 100.4(6) . . . yes
Cu4 P6 C16 130.8(5) . . . yes
Cu5 P6 P5 65.03(17) . . . yes
Cu3 P6 Cu4 62.98(13) . . . yes
Cu3 P6 Cu5 108.68(17) . . . yes
Cu3 P6 P5 101.78(19) . . . yes
Cu3 P6 C16 138.5(6) . . . yes
Cu4 P6 Cu5 66.43(14) . . . yes
Cu4 P6 P5 119.4(2) . . . yes
C21 O1 C24 110(3) . . . yes
K1 O1 C24 118(2) . . . yes
K1 O1 C21 132(3) . . . yes
K1 O2 C25 123.6(17) . . . yes
K1 O2 C28 118.4(17) . . . yes
C25 O2 C28 111(2) . . . yes
K1 O3 C32 126.1(15) . . . yes
C29 O3 C32 109(2) . . . yes
K1 O3 C29 117.8(15) . . . yes
C33 O4 C36 106(3) . . . yes
K2 O4 C36 133(2) . . . yes
K2 O4 C33 120(2) . . . yes
K2 O5 C37 119.3(15) . . . yes
K2 O5 C40 126.0(14) . . . yes
C37 O5 C40 109.9(19) . . . yes
C41 O6 C44 111(2) . . . yes
K2 O6 C41 118.7(19) . . . yes
K2 O6 C44 122.4(17) . . . yes
P2 C1 C2 122.4(12) . . . yes
P1 C1 C2 122.6(12) . . . yes
P1 C1 P2 114.9(10) . . . yes
C4 C2 C5 112.6(18) . . . no
C3 C2 C4 106.6(18) . . . no
C1 C2 C4 107.5(16) . . . no
C1 C2 C3 111.3(15) . . . no
C3 C2 C5 107.0(16) . . . no
C1 C2 C5 111.8(16) . . . no
P1 C6 C7 122.3(12) . . . yes
P3 C6 C7 121.3(12) . . . yes
P1 C6 P3 116.4(10) . . . yes
C6 C7 C8 108.0(15) . . . no
C6 C7 C9 110.2(15) . . . no
C8 C7 C10 107.9(17) . . . no
C6 C7 C10 109.9(15) . . . no
C8 C7 C9 110.8(16) . . . no
C9 C7 C10 110.0(17) . . . no
P4 C11 P5 116.5(9) 2_645 . . yes
P4 C11 C12 122.4(12) 2_645 . . yes
P5 C11 C12 121.1(12) . . . yes
C13 C12 C15 105.8(17) . . . no
C11 C12 C15 112.7(16) . . . no
C11 C12 C14 107.1(16) . . . no
C11 C12 C13 112.1(16) . . . no
C14 C12 C15 108.7(18) . . . no
C13 C12 C14 110.4(18) . . . no
P4 C16 P6 115.4(10) 2_645 . . yes
P6 C16 C17 122.3(12) . . . yes
P4 C16 C17 122.3(12) 2_645 . . yes
C16 C17 C19 110.1(15) . . . no
C19 C17 C20 109.1(17) . . . no
C18 C17 C20 109.6(17) . . . no
C16 C17 C20 113.4(15) . . . no
C16 C17 C18 107.9(15) . . . no
C18 C17 C19 106.5(17) . . . no
C2 C3 H3B 110.00 . . . no
H3B C3 H3C 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
C2 C3 H3C 109.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C4 H4B 110.00 . . . no
C2 C4 H4C 109.00 . . . no
C2 C4 H4A 109.00 . . . no
H4B C4 H4C 110.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H5B C5 H5C 110.00 . . . no
C2 C5 H5A 109.00 . . . no
C2 C5 H5B 109.00 . . . no
H5A C5 H5C 110.00 . . . no
H5A C5 H5B 109.00 . . . no
C2 C5 H5C 109.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 110.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 110.00 . . . no
C7 C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C7 C9 H9C 110.00 . . . no
C7 C9 H9A 109.00 . . . no
C7 C9 H9B 109.00 . . . no
H9B C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
H10A C10 H10B 110.00 . . . no
C7 C10 H10C 109.00 . . . no
C7 C10 H10B 110.00 . . . no
H10A C10 H10C 109.00 . . . no
C7 C10 H10A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 110.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C14 H14A 110.00 . . . no
C12 C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14A C14 H14B 110.00 . . . no
H14B C14 H14C 109.00 . . . no
C12 C14 H14C 109.00 . . . no
C12 C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
C12 C15 H15A 110.00 . . . no
H15A C15 H15B 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C12 C15 H15C 110.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
C17 C18 H18C 110.00 . . . no
H18B C18 H18C 110.00 . . . no
C17 C19 H19C 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
C17 C19 H19B 110.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20A 109.00 . . . no
O1 C21 C22 106(4) . . . yes
C21 C22 C23 105(4) . . . no
C22 C23 C24 101(4) . . . no
O1 C24 C23 111(4) . . . yes
O2 C25 C26 109(3) . . . yes
C25 C26 C27 108(3) . . . no
C26 C27 C28 103(3) . . . no
O2 C28 C27 108(3) . . . yes
O3 C29 C30 104(2) . . . yes
C29 C30 C31 103(2) . . . no
C30 C31 C32 108(2) . . . no
O3 C32 C31 108(2) . . . yes
H21A C21 H21B 108.00 . . . no
O1 C21 H21A 111.00 . . . no
O1 C21 H21B 110.00 . . . no
C22 C21 H21A 111.00 . . . no
C22 C21 H21B 110.00 . . . no
C21 C22 H22A 111.00 . . . no
C21 C22 H22B 112.00 . . . no
C23 C22 H22A 110.00 . . . no
C23 C22 H22B 111.00 . . . no
H22A C22 H22B 109.00 . . . no
C22 C23 H23A 112.00 . . . no
C22 C23 H23B 112.00 . . . no
H23A C23 H23B 109.00 . . . no
C24 C23 H23A 112.00 . . . no
C24 C23 H23B 111.00 . . . no
H24A C24 H24B 108.00 . . . no
O1 C24 H24A 109.00 . . . no
O1 C24 H24B 110.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 110.00 . . . no
C26 C25 H25A 110.00 . . . no
C26 C25 H25B 110.00 . . . no
H25A C25 H25B 108.00 . . . no
O2 C25 H25B 110.00 . . . no
O2 C25 H25A 110.00 . . . no
C25 C26 H26A 110.00 . . . no
C27 C26 H26B 110.00 . . . no
C25 C26 H26B 110.00 . . . no
C27 C26 H26A 110.00 . . . no
H26A C26 H26B 109.00 . . . no
C26 C27 H27A 111.00 . . . no
C26 C27 H27B 111.00 . . . no
C28 C27 H27A 111.00 . . . no
C28 C27 H27B 111.00 . . . no
H27A C27 H27B 109.00 . . . no
O2 C28 H28A 110.00 . . . no
C27 C28 H28A 110.00 . . . no
C27 C28 H28B 110.00 . . . no
H28A C28 H28B 108.00 . . . no
O2 C28 H28B 110.00 . . . no
O3 C29 H29A 111.00 . . . no
C30 C29 H29A 111.00 . . . no
C30 C29 H29B 111.00 . . . no
O3 C29 H29B 111.00 . . . no
H29A C29 H29B 108.00 . . . no
C29 C30 H30A 111.00 . . . no
C29 C30 H30B 111.00 . . . no
C31 C30 H30A 111.00 . . . no
C31 C30 H30B 112.00 . . . no
H30A C30 H30B 109.00 . . . no
C30 C31 H31A 110.00 . . . no
C32 C31 H31B 110.00 . . . no
H31A C31 H31B 108.00 . . . no
C32 C31 H31A 110.00 . . . no
C30 C31 H31B 110.00 . . . no
O3 C32 H32B 110.00 . . . no
O3 C32 H32A 110.00 . . . no
H32A C32 H32B 108.00 . . . no
C31 C32 H32A 110.00 . . . no
C31 C32 H32B 110.00 . . . no
O4 C33 C34 105(4) . . . yes
C33 C34 C35 110(4) . . . no
C34 C35 C36 102(3) . . . no
O4 C36 C35 105(3) . . . yes
O5 C37 C38 106(2) . . . yes
C37 C38 C39 105(2) . . . no
C38 C39 C40 108(2) . . . no
O5 C40 C39 106(2) . . . yes
O6 C41 C42 108(3) . . . yes
C41 C42 C43 107(3) . . . no
C42 C43 C44 104(3) . . . no
O6 C44 C43 106(3) . . . yes
O4 C33 H33A 111.00 . . . no
O4 C33 H33B 111.00 . . . no
C34 C33 H33A 111.00 . . . no
C34 C33 H33B 110.00 . . . no
H33A C33 H33B 109.00 . . . no
C33 C34 H34A 110.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 110.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C34 C35 H35A 112.00 . . . no
C34 C35 H35B 111.00 . . . no
C36 C35 H35A 111.00 . . . no
C36 C35 H35B 111.00 . . . no
H35A C35 H35B 109.00 . . . no
O4 C36 H36A 110.00 . . . no
O4 C36 H36B 111.00 . . . no
C35 C36 H36A 110.00 . . . no
C35 C36 H36B 111.00 . . . no
H36A C36 H36B 109.00 . . . no
O5 C37 H37A 111.00 . . . no
O5 C37 H37B 111.00 . . . no
C38 C37 H37A 111.00 . . . no
C38 C37 H37B 111.00 . . . no
H37A C37 H37B 108.00 . . . no
C37 C38 H38A 111.00 . . . no
C37 C38 H38B 110.00 . . . no
C39 C38 H38A 111.00 . . . no
C39 C38 H38B 111.00 . . . no
H38A C38 H38B 109.00 . . . no
C38 C39 H39A 111.00 . . . no
C38 C39 H39B 110.00 . . . no
C40 C39 H39A 110.00 . . . no
C40 C39 H39B 110.00 . . . no
H39A C39 H39B 108.00 . . . no
O5 C40 H40A 110.00 . . . no
O5 C40 H40B 110.00 . . . no
C39 C40 H40A 110.00 . . . no
C39 C40 H40B 111.00 . . . no
H40A C40 H40B 109.00 . . . no
O6 C41 H41A 110.00 . . . no
O6 C41 H41B 110.00 . . . no
C42 C41 H41A 110.00 . . . no
C42 C41 H41B 110.00 . . . no
H41A C41 H41B 109.00 . . . no
C41 C42 H42A 110.00 . . . no
C41 C42 H42B 110.00 . . . no
C43 C42 H42A 110.00 . . . no
C43 C42 H42B 111.00 . . . no
H42A C42 H42B 109.00 . . . no
C42 C43 H43A 111.00 . . . no
C42 C43 H43B 111.00 . . . no
C44 C43 H43A 111.00 . . . no
C44 C43 H43B 111.00 . . . no
H43A C43 H43B 109.00 . . . no
O6 C44 H44A 111.00 . . . no
O6 C44 H44B 111.00 . . . no
C43 C44 H44A 110.00 . . . no
C43 C44 H44B 110.00 . . . no
H44A C44 H44B 108.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu3 I1 Cu2 I4 167.70(15) . . . . no
Cu3 I1 Cu2 P3 31.47(14) . . . . no
Cu2 I1 Cu3 I2 -157.97(18) . . . . no
Cu2 I1 Cu3 P3 -30.72(14) . . . . no
Cu3 I1 Cu2 P5 -71.45(15) . . . . no
Cu2 I1 Cu3 P6 71.45(14) . . . . no
Cu3 I2 Cu4 I5 168.09(14) . . . . no
Cu4 I2 Cu3 P3 71.64(14) . . . . no
Cu3 I2 Cu4 P2 -71.67(15) . . . . no
Cu3 I2 Cu4 P6 31.38(14) . . . . no
Cu4 I2 Cu3 P6 -30.52(14) . . . . no
Cu4 I2 Cu3 I1 -157.98(18) . . . . no
Cu6 I3 Cu1 P2 144.88(15) 2_745 . . . no
Cu6 I3 Cu1 P3 88.15(15) 2_745 . . . no
Cu6 I3 Cu1 P5 -64.2(3) 2_745 . . . no
Cu1 I3 Cu6 P1 171.55(19) 2_755 2_755 . . no
Cu6 I4 Cu2 I1 -170.33(12) 2_745 . . . no
Cu6 I4 Cu2 P3 -39.8(2) 2_745 . . . no
Cu6 I4 Cu2 P5 63.89(18) 2_745 . . . no
Cu2 I4 Cu6 P1 175.04(17) 2_755 2_755 . . no
Cu7 I5 Cu4 P2 64.38(15) . . . . no
Cu7 I5 Cu4 P6 -38.71(19) . . . . no
Cu7 I5 Cu4 I2 -170.04(10) . . . . no
Cu4 I5 Cu7 I6 -4.22(14) . . . . no
Cu4 I5 Cu7 P4 174.98(16) . . . . no
Cu7 I6 Cu5 P5 144.97(15) . . . . no
Cu7 I6 Cu5 P6 88.10(16) . . . . no
Cu7 I6 Cu5 P2 -64.7(3) . . . . no
Cu5 I6 Cu7 I5 -9.62(12) . . . . no
Cu5 I6 Cu7 P4 171.27(19) . . . . no
P2 Cu1 P3 C6 -90.7(6) . . . . no
P5 Cu1 P3 C6 174.8(6) . . . . no
I3 Cu1 P5 Cu5 -122.6(2) . . . . no
P2 Cu1 P5 Cu5 31.07(15) . . . . no
I3 Cu1 P2 Cu4 -178.30(14) . . . . no
P3 Cu1 P2 Cu4 -74.1(2) . . . . no
P5 Cu1 P2 Cu4 19.2(2) . . . . no
I3 Cu1 P2 Cu5 127.98(15) . . . . no
P3 Cu1 P2 Cu5 -127.8(2) . . . . no
P5 Cu1 P2 Cu5 -34.53(17) . . . . no
I3 Cu1 P2 P3 -104.24(17) . . . . no
P5 Cu1 P2 P3 93.26(19) . . . . no
I3 Cu1 P2 C1 -10.9(7) . . . . no
P3 Cu1 P2 C1 93.4(7) . . . . no
P5 Cu1 P2 C1 -173.4(7) . . . . no
I3 Cu1 P5 Cu2 111.1(2) . . . . no
P2 Cu1 P5 Cu2 -95.22(15) . . . . no
P3 Cu1 P5 Cu2 -44.03(14) . . . . no
P5 Cu1 P3 Cu2 48.12(15) . . . . no
I3 Cu1 P3 Cu3 -163.13(13) . . . . no
P3 Cu1 P5 Cu5 82.26(15) . . . . no
I3 Cu1 P5 P6 -173.3(2) . . . . no
P2 Cu1 P5 P6 -19.7(3) . . . . no
I3 Cu1 P3 Cu2 -115.19(14) . . . . no
P2 Cu1 P3 Cu2 142.58(19) . . . . no
I3 Cu1 P3 C6 11.5(6) . . . . no
P2 Cu1 P5 C11 132.3(10) . . . . no
P2 Cu1 P3 Cu3 94.6(2) . . . . no
P5 Cu1 P3 Cu3 0.2(2) . . . . no
I3 Cu1 P3 P2 102.24(17) . . . . no
P5 Cu1 P3 P2 -94.45(18) . . . . no
I3 Cu1 P5 C11 -21.4(10) . . . . no
P3 Cu1 P5 C11 -176.5(10) . . . . no
P3 Cu1 P5 P6 31.5(2) . . . . no
I4 Cu2 P5 Cu5 -135.63(17) . . . . no
P3 Cu2 P5 P6 -71.58(19) . . . . no
I4 Cu2 P5 C11 62.0(8) . . . . no
P3 Cu2 P5 C11 -173.8(8) . . . . no
I1 Cu2 P5 C11 -59.5(8) . . . . no
I4 Cu2 P5 P6 164.20(17) . . . . no
I1 Cu2 P3 Cu1 -159.05(13) . . . . no
I4 Cu2 P3 Cu1 71.37(17) . . . . no
I1 Cu2 P5 Cu1 159.57(14) . . . . no
I4 Cu2 P5 Cu1 -78.94(15) . . . . no
P3 Cu2 P5 Cu1 45.28(15) . . . . no
I1 Cu2 P5 Cu5 102.89(18) . . . . no
P3 Cu2 P5 Cu5 -11.4(2) . . . . no
I1 Cu2 P5 P6 42.7(2) . . . . no
P5 Cu2 P3 Cu3 87.12(14) . . . . no
I1 Cu2 P3 P2 -120.0(2) . . . . no
I4 Cu2 P3 P2 110.4(2) . . . . no
P5 Cu2 P3 P2 -1.5(3) . . . . no
P5 Cu2 P3 Cu1 -40.60(13) . . . . no
I1 Cu2 P3 Cu3 -31.33(13) . . . . no
I4 Cu2 P3 Cu3 -160.92(18) . . . . no
P5 Cu2 P3 C6 -140.6(8) . . . . no
I1 Cu2 P3 C6 101.0(8) . . . . no
I4 Cu2 P3 C6 -28.6(9) . . . . no
I2 Cu3 P6 Cu4 32.44(14) . . . . no
P3 Cu3 P6 Cu4 -74.64(15) . . . . no
I1 Cu3 P6 Cu5 -138.73(15) . . . . no
I2 Cu3 P6 Cu5 82.18(18) . . . . no
I1 Cu3 P6 Cu4 171.53(14) . . . . no
P3 Cu3 P6 P5 42.5(2) . . . . no
P6 Cu3 P3 Cu1 -24.9(2) . . . . no
I1 Cu3 P3 Cu2 32.56(14) . . . . no
I2 Cu3 P3 Cu2 171.53(14) . . . . no
P3 Cu3 P6 Cu5 -24.9(2) . . . . no
I1 Cu3 P6 P5 -71.4(2) . . . . no
I2 Cu3 P6 P5 149.56(17) . . . . no
I1 Cu3 P3 Cu1 82.26(18) . . . . no
I1 Cu3 P6 C16 49.5(8) . . . . no
I2 Cu3 P6 C16 -89.6(8) . . . . no
P3 Cu3 P6 C16 163.3(8) . . . . no
P6 Cu3 P3 C6 162.6(9) . . . . no
P6 Cu3 P3 Cu2 -74.57(15) . . . . no
I2 Cu3 P3 Cu1 -138.77(14) . . . . no
I2 Cu3 P3 P2 -71.6(2) . . . . no
P6 Cu3 P3 P2 42.3(2) . . . . no
I1 Cu3 P3 C6 -90.3(9) . . . . no
I2 Cu3 P3 C6 48.7(9) . . . . no
I1 Cu3 P3 P2 149.46(17) . . . . no
I2 Cu4 P6 Cu3 -31.20(13) . . . . no
I5 Cu4 P6 Cu3 -161.77(16) . . . . no
I2 Cu4 P6 Cu5 -159.13(14) . . . . no
I2 Cu4 P2 Cu1 103.12(18) . . . . no
I5 Cu4 P6 Cu5 70.30(16) . . . . no
P2 Cu4 P6 Cu5 -40.67(13) . . . . no
I2 Cu4 P6 P5 -119.8(2) . . . . no
I5 Cu4 P2 C1 61.0(8) . . . . no
P6 Cu4 P2 C1 -175.1(8) . . . . no
I5 Cu4 P6 P5 109.6(2) . . . . no
P2 Cu4 P6 P5 -1.4(3) . . . . no
P2 Cu4 P6 Cu3 87.26(15) . . . . no
I5 Cu4 P6 C16 -29.7(9) . . . . no
P2 Cu4 P6 C16 -140.7(8) . . . . no
I5 Cu4 P2 P3 164.41(16) . . . . no
I5 Cu4 P2 Cu1 -135.24(16) . . . . no
I2 Cu4 P2 C1 -60.6(8) . . . . no
P6 Cu4 P2 Cu1 -11.4(2) . . . . no
I2 Cu4 P6 C16 100.9(8) . . . . no
I5 Cu4 P2 Cu5 -78.60(14) . . . . no
P6 Cu4 P2 Cu5 45.24(15) . . . . no
I2 Cu4 P2 P3 42.8(2) . . . . no
P6 Cu4 P2 P3 -71.75(19) . . . . no
I2 Cu4 P2 Cu5 159.77(14) . . . . no
I6 Cu5 P2 Cu1 -122.2(2) . . . . no
P5 Cu5 P2 Cu1 30.99(15) . . . . no
P6 Cu5 P5 C11 92.5(6) . . . . no
P2 Cu5 P5 C11 -174.2(6) . . . . no
P5 Cu5 P2 Cu4 -95.09(15) . . . . no
I6 Cu5 P6 C16 10.9(6) . . . . no
P6 Cu5 P2 Cu4 -43.90(14) . . . . no
I6 Cu5 P6 Cu4 -115.38(15) . . . . no
P2 Cu5 P6 Cu4 48.15(15) . . . . no
P5 Cu5 P6 Cu4 142.48(19) . . . . no
I6 Cu5 P6 P5 102.14(17) . . . . no
P2 Cu5 P6 P5 -94.33(19) . . . . no
I6 Cu5 P6 Cu3 -163.25(14) . . . . no
P2 Cu5 P6 Cu3 0.3(2) . . . . no
P5 Cu5 P6 Cu3 94.6(2) . . . . no
P2 Cu5 P5 Cu2 19.3(2) . . . . no
P6 Cu5 P5 Cu2 -74.0(2) . . . . no
I6 Cu5 P5 P6 -104.64(18) . . . . no
P2 Cu5 P5 P6 93.28(19) . . . . no
I6 Cu5 P5 C11 -12.1(6) . . . . no
I6 Cu5 P2 Cu4 111.8(2) . . . . no
P6 Cu5 P2 C1 -175.5(9) . . . . no
P2 Cu5 P6 C16 174.4(6) . . . . no
I6 Cu5 P2 P3 -173.0(2) . . . . no
P5 Cu5 P2 P3 -19.8(3) . . . . no
P6 Cu5 P2 P3 31.4(3) . . . . no
I6 Cu5 P2 C1 -19.9(10) . . . . no
P5 Cu5 P2 C1 133.3(9) . . . . no
P6 Cu5 P2 Cu1 82.18(15) . . . . no
P6 Cu5 P5 Cu1 -127.8(2) . . . . no
I6 Cu5 P5 Cu2 -178.62(14) . . . . no
P5 Cu5 P6 C16 -91.3(6) . . . . no
I6 Cu5 P5 Cu1 127.57(15) . . . . no
P2 Cu5 P5 Cu1 -34.51(17) . . . . no
I4 Cu6 P1 C6 97.6(8) 2_755 . . . no
I3 Cu6 P1 C1 112.5(7) 2_755 . . . no
I3 Cu6 P1 C6 -84.2(8) 2_755 . . . no
I4 Cu6 P1 C1 -65.7(7) 2_755 . . . no
I6 Cu7 P4 C11 113.2(7) . . . 2_655 no
I5 Cu7 P4 C16 96.9(7) . . . 2_655 no
I6 Cu7 P4 C16 -84.0(7) . . . 2_655 no
I5 Cu7 P4 C11 -65.9(7) . . . 2_655 no
O1 K1 O3 C32 146.8(19) 3_556 . . . no
O2 K1 O3 C32 54.4(19) . . . . no
O1 K1 O2 C28 -76(2) . . . . no
O1 K1 O3 C32 -33.2(19) . . . . no
O1 K1 O2 C28 104(2) 3_556 . . . no
O3 K1 O2 C28 16(2) 3_556 . . . no
O1 K1 O3 C29 178.7(17) . . . . no
O2 K1 O3 C29 -93.7(17) . . . . no
O1 K1 O3 C29 -1.3(17) 3_556 . . . no
O2 K1 O3 C29 86.3(17) 3_556 . . . no
O3 K1 O2 C28 -164(2) . . . . no
O3 K1 O1 C24 -66(3) . . . . no
O2 K1 O1 C24 30(3) 3_556 . . . no
O3 K1 O1 C24 114(3) 3_556 . . . no
O1 K1 O2 C25 136(2) . . . . no
O3 K1 O2 C25 49(2) . . . . no
O1 K1 O2 C25 -44(2) 3_556 . . . no
O3 K1 O2 C25 -131(2) 3_556 . . . no
O3 K1 O1 C21 123(3) . . . . no
O2 K1 O1 C21 -142(3) 3_556 . . . no
O3 K1 O1 C21 -57(3) 3_556 . . . no
O2 K1 O1 C24 -151(3) . . . . no
O2 K1 O3 C32 -125.6(19) 3_556 . . . no
O2 K1 O1 C21 39(3) . . . . no
O5 K2 O4 C36 -54(3) . . . . no
O6 K2 O4 C33 59(3) 3_656 . . . no
O5 K2 O4 C33 144(3) . . . . no
O6 K2 O4 C33 -121(3) . . . . no
O6 K2 O4 C36 42(3) . . . . no
O4 K2 O5 C40 -152.6(19) . . . . no
O6 K2 O5 C40 121.0(19) . . . . no
O5 K2 O4 C33 -36(3) 3_656 . . . no
O4 K2 O6 C44 -43(2) 3_656 . . . no
O5 K2 O4 C36 126(3) 3_656 . . . no
O4 K2 O5 C40 27.4(19) 3_656 . . . no
O6 K2 O5 C40 -59.0(19) 3_656 . . . no
O4 K2 O6 C41 -77(2) . . . . no
O5 K2 O6 C41 15(2) . . . . no
O4 K2 O6 C41 103(2) 3_656 . . . no
O4 K2 O5 C37 0.3(18) . . . . no
O6 K2 O5 C37 93.9(17) 3_656 . . . no
O6 K2 O4 C36 -138(3) 3_656 . . . no
O4 K2 O5 C37 -179.7(18) 3_656 . . . no
O5 K2 O6 C41 -165(2) 3_656 . . . no
O5 K2 O6 C44 50(2) 3_656 . . . no
O5 K2 O6 C44 -131(2) . . . . no
O6 K2 O5 C37 -86.1(17) . . . . no
O4 K2 O6 C44 138(2) . . . . no
C1 P1 C6 P3 3.8(13) . . . . no
C6 P1 C1 C2 -177.8(14) . . . . no
C6 P1 C1 P2 -2.0(12) . . . . no
Cu6 P1 C6 P3 -162.1(6) . . . . no
Cu6 P1 C1 C2 -11.7(17) . . . . no
Cu6 P1 C1 P2 164.1(6) . . . . no
Cu6 P1 C6 C7 14.8(17) . . . . no
C1 P1 C6 C7 -179.4(13) . . . . no
Cu1 P2 P3 Cu2 -39.54(19) . . . . no
Cu1 P2 P3 C6 110.5(6) . . . . no
Cu4 P2 P3 Cu1 117.57(15) . . . . no
Cu1 P2 C1 P1 -67.1(11) . . . . no
Cu1 P2 P3 Cu3 -104.97(17) . . . . no
Cu5 P2 P3 Cu2 15.3(3) . . . . no
Cu5 P2 P3 Cu3 -50.2(3) . . . . no
C1 P2 P3 Cu1 -108.4(6) . . . . no
C1 P2 P3 Cu2 -147.9(6) . . . . no
C1 P2 P3 Cu3 146.7(6) . . . . no
C1 P2 P3 C6 2.1(9) . . . . no
P3 P2 C1 C2 175.7(13) . . . . no
Cu4 P2 C1 P1 96.8(10) . . . . no
Cu5 P2 C1 P1 -154.9(5) . . . . no
P3 P2 C1 P1 -0.1(10) . . . . no
Cu4 P2 P3 Cu2 78.0(2) . . . . no
Cu4 P2 P3 Cu3 12.60(18) . . . . no
Cu4 P2 P3 C6 -132.0(6) . . . . no
Cu1 P2 C1 C2 108.7(13) . . . . no
Cu5 P2 P3 Cu1 54.80(19) . . . . no
Cu5 P2 C1 C2 21(2) . . . . no
Cu5 P2 P3 C6 165.3(6) . . . . no
Cu4 P2 C1 C2 -87.4(16) . . . . no
P2 P3 C6 C7 179.5(12) . . . . no
Cu1 P3 C6 C7 -113.6(13) . . . . no
Cu1 P3 C6 P1 63.3(10) . . . . no
P2 P3 C6 P1 -3.6(10) . . . . no
Cu3 P3 C6 C7 58.7(17) . . . . no
Cu2 P3 C6 P1 140.9(6) . . . . no
Cu3 P3 C6 P1 -124.4(8) . . . . no
Cu2 P3 C6 C7 -36.0(17) . . . . no
C16 P4 C11 P5 -1.3(12) . 2_645 . . no
Cu7 P4 C11 P5 164.3(5) 2_645 2_645 . . no
Cu7 P4 C16 P6 -162.4(5) 2_645 2_645 . . no
Cu7 P4 C11 C12 -12.7(17) 2_645 2_645 . . no
C11 P4 C16 C17 -178.3(13) . 2_645 . . no
C11 P4 C16 P6 3.1(12) . 2_645 . . no
C16 P4 C11 C12 -178.3(13) . 2_645 . . no
Cu7 P4 C16 C17 16.2(17) 2_645 2_645 . . no
Cu1 P5 P6 Cu3 -50.4(3) . . . . no
Cu2 P5 P6 C16 -132.0(6) . . . . no
Cu1 P5 P6 Cu5 54.86(19) . . . . no
Cu2 P5 C11 C12 -87.3(14) . . . . no
Cu1 P5 P6 C16 164.9(6) . . . . no
P6 P5 C11 P4 -0.5(10) . . . 2_645 no
Cu5 P5 P6 Cu3 -105.30(17) . . . . no
Cu5 P5 P6 Cu4 -39.83(19) . . . . no
Cu2 P5 P6 Cu3 12.61(18) . . . . no
Cu1 P5 C11 C12 22.6(19) . . . . no
Cu1 P5 P6 Cu4 15.0(3) . . . . no
C11 P5 P6 C16 2.1(8) . . . . no
Cu5 P5 P6 C16 110.1(6) . . . . no
C11 P5 P6 Cu3 146.7(6) . . . . no
Cu5 P5 C11 C12 110.0(13) . . . . no
Cu2 P5 P6 Cu5 117.91(15) . . . . no
P6 P5 C11 C12 176.5(12) . . . . no
Cu2 P5 P6 Cu4 78.1(2) . . . . no
C11 P5 P6 Cu4 -147.8(6) . . . . no
C11 P5 P6 Cu5 -108.0(6) . . . . no
Cu1 P5 C11 P4 -154.4(5) . . . 2_645 no
Cu2 P5 C11 P4 95.7(11) . . . 2_645 no
Cu5 P5 C11 P4 -67.0(10) . . . 2_645 no
P5 P6 C16 P4 -3.2(10) . . . 2_645 no
Cu5 P6 C16 C17 -114.6(13) . . . . no
Cu5 P6 C16 P4 64.0(10) . . . 2_645 no
P5 P6 C16 C17 178.2(13) . . . . no
Cu4 P6 C16 C17 -37.0(18) . . . . no
Cu4 P6 C16 P4 141.6(6) . . . 2_645 no
Cu3 P6 C16 P4 -124.4(8) . . . 2_645 no
Cu3 P6 C16 C17 57.0(17) . . . . no
C24 O1 C21 C22 -4(5) . . . . no
K1 O1 C21 C22 168(3) . . . . no
K1 O1 C24 C23 172(3) . . . . no
C21 O1 C24 C23 -16(5) . . . . no
K1 O2 C28 C27 -158(2) . . . . no
C28 O2 C25 C26 13(4) . . . . no
K1 O2 C25 C26 162(2) . . . . no
C25 O2 C28 C27 -7(4) . . . . no
C29 O3 C32 C31 -20(3) . . . . no
K1 O3 C29 C30 -178.7(15) . . . . no
K1 O3 C32 C31 -169.8(16) . . . . no
C32 O3 C29 C30 28(3) . . . . no
C36 O4 C33 C34 34(5) . . . . no
K2 O4 C33 C34 -159(3) . . . . no
K2 O4 C36 C35 164(2) . . . . no
C33 O4 C36 C35 -32(4) . . . . no
K2 O5 C40 C39 167.7(16) . . . . no
C40 O5 C37 C38 -24(3) . . . . no
C37 O5 C40 C39 13(3) . . . . no
K2 O5 C37 C38 179.2(16) . . . . no
C41 O6 C44 C43 -7(4) . . . . no
K2 O6 C41 C42 -156(2) . . . . no
C44 O6 C41 C42 -7(4) . . . . no
K2 O6 C44 C43 141(2) . . . . no
P2 C1 C2 C3 25(2) . . . . no
P1 C1 C2 C5 -40(2) . . . . no
P2 C1 C2 C5 144.3(15) . . . . no
P2 C1 C2 C4 -91.8(19) . . . . no
P1 C1 C2 C4 83.7(19) . . . . no
P1 C1 C2 C3 -159.9(14) . . . . no
P3 C6 C7 C10 -28(2) . . . . no
P3 C6 C7 C8 89.6(17) . . . . no
P1 C6 C7 C10 155.4(15) . . . . no
P3 C6 C7 C9 -149.3(15) . . . . no
P1 C6 C7 C8 -87.1(17) . . . . no
P1 C6 C7 C9 34(2) . . . . no
P5 C11 C12 C13 144.4(15) . . . . no
P4 C11 C12 C15 -158.1(15) 2_645 . . . no
P5 C11 C12 C15 25(2) . . . . no
P4 C11 C12 C13 -39(2) 2_645 . . . no
P5 C11 C12 C14 -94.4(18) . . . . no
P4 C11 C12 C14 82.4(19) 2_645 . . . no
P4 C16 C17 C20 33(2) 2_645 . . . no
P4 C16 C17 C19 155.5(14) 2_645 . . . no
P6 C16 C17 C19 -26(2) . . . . no
P4 C16 C17 C18 -88.6(18) 2_645 . . . no
P6 C16 C17 C18 89.9(18) . . . . no
P6 C16 C17 C20 -148.5(15) . . . . no
O1 C21 C22 C23 19(5) . . . . no
C21 C22 C23 C24 -27(5) . . . . no
C22 C23 C24 O1 26(5) . . . . no
O2 C25 C26 C27 -13(4) . . . . no
C25 C26 C27 C28 8(4) . . . . no
C26 C27 C28 O2 -1(4) . . . . no
O3 C29 C30 C31 -24(3) . . . . no
C29 C30 C31 C32 14(3) . . . . no
C30 C31 C32 O3 3(3) . . . . no
O4 C33 C34 C35 -21(5) . . . . no
C33 C34 C35 C36 2(5) . . . . no
C34 C35 C36 O4 19(4) . . . . no
O5 C37 C38 C39 25(3) . . . . no
C37 C38 C39 C40 -17(3) . . . . no
C38 C39 C40 O5 3(3) . . . . no
O6 C41 C42 C43 18(4) . . . . no
C41 C42 C43 C44 -21(4) . . . . no
C42 C43 C44 O6 17(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C5 H5B P1 0.9600 2.8300 3.18(2) 103.00 . yes
C9 H9A P1 0.9600 2.7600 3.13(3) 104.00 . yes
C13 H13C P4 0.9600 2.8300 3.18(2) 102.00 2_645 yes
C20 H20A P4 0.9600 2.7900 3.15(2) 103.00 2_645 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
