# 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_as353
_database_code_depnum_ccdc_archive 'CCDC 1043724'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H136 Cl16 Cu20 N16 P12, 6(C2 H3 N)'
_chemical_formula_structural     
"[{Cu7Cl4(P3C2Mes2)2(MeCN)7}2{Cu2Cl2(MeCN)2}{Cu2Cl3}2]\'u6MeCN"
_chemical_formula_sum            'C124 H154 Cl16 Cu20 N22 P12'
_chemical_formula_iupac          ?
_chemical_formula_weight         4162.54
_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
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   14.7230(11)
_cell_length_b                   16.4433(8)
_cell_length_c                   17.7704(9)
_cell_angle_alpha                89.990(4)
_cell_angle_beta                 83.485(5)
_cell_angle_gamma                71.708(5)
_cell_volume                     4055.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    14293
_cell_measurement_theta_min      2.4987
_cell_measurement_theta_max      62.0486
_cell_special_details            
;
;

_exptl_crystal_description       platelike
_exptl_crystal_colour            'orange to red'

_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.043
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    6.679
_exptl_crystal_density_meas_temp ?

# Permitted for 
# 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, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.56918
_exptl_absorpt_correction_T_max  1.00000

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.5431

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            24323
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         62.24
_diffrn_reflns_theta_full        62.24
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             12422
# number of observed reflections (> n sig(I))
_reflns_number_gt                9915
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0845P)²+0.2935P] 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         12422
_refine_ls_number_parameters     897
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.107

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

# 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
Cu1 Cu Uani 0.08537(5) 0.92529(4) 0.49267(4) 1.000 0.0325(2) . .
Cu2 Cu Uani 0.56898(4) 0.80195(4) 0.33947(4) 1.000 0.0312(2) . .
Cu3 Cu Uani 0.54713(5) 0.65523(4) 0.35662(4) 1.000 0.0315(2) . .
Cu4 Cu Uani 0.38043(5) 0.68499(5) 0.26573(4) 1.000 0.0369(2) . .
Cu5 Cu Uani 0.37583(5) 0.80447(5) 0.14388(4) 1.000 0.0355(2) . .
Cu6 Cu Uani 0.43697(5) 0.91766(5) 0.20141(4) 1.000 0.0380(2) . .
Cu7 Cu Uani 0.59164(5) 0.67953(5) 0.07915(4) 1.000 0.0392(2) . .
Cu8 Cu Uani 0.56636(5) 0.56034(5) 0.16892(4) 1.000 0.0372(2) . .
Cu9 Cu Uani 1.01488(5) 0.48327(5) 0.23998(4) 1.000 0.0344(2) . .
Cu10 Cu Uani 1.20358(6) 0.33985(7) 0.24846(6) 1.000 0.0696(3) . .
Cl1 Cl Uani 0.41435(7) 0.65106(7) 0.12937(6) 1.000 0.0285(3) . .
Cl2 Cl Uani 0.50340(7) 0.54615(7) 0.29676(6) 1.000 0.0295(3) . .
Cl3 Cl Uani 0.52019(7) 0.82568(7) 0.07705(5) 1.000 0.0264(3) . .
Cl4 Cl Uani 0.55250(7) 0.92933(7) 0.27536(6) 1.000 0.0296(3) . .
Cl5 Cl Uani 0.06243(7) 1.05981(7) 0.55531(6) 1.000 0.0310(3) . .
Cl6 Cl Uani 1.06892(9) 0.34164(8) 0.20006(7) 1.000 0.0403(4) . .
Cl7 Cl Uani 1.13806(8) 0.48822(8) 0.30209(7) 1.000 0.0425(4) . .
Cl8 Cl Uani 1.34867(9) 0.25948(9) 0.25122(9) 1.000 0.0531(5) . .
P1 P Uani 0.21307(8) 0.88004(7) 0.41043(6) 1.000 0.0268(3) . .
P2 P Uani 0.41529(7) 0.77751(7) 0.35636(6) 1.000 0.0248(3) . .
P3 P Uani 0.34557(7) 0.84398(7) 0.26695(6) 1.000 0.0247(3) . .
P4 P Uani 0.87321(8) 0.56642(8) 0.22448(6) 1.000 0.0286(3) . .
P5 P Uani 0.68071(8) 0.62601(8) 0.17124(6) 1.000 0.0266(3) . .
P6 P Uani 0.67643(7) 0.68136(7) 0.27851(6) 1.000 0.0262(3) . .
N1 N Uani 0.0904(3) 0.8457(3) 0.5786(3) 1.000 0.0455(14) . .
N2 N Uani 0.5976(3) 0.8275(3) 0.4418(2) 1.000 0.0397(16) . .
N3 N Uani 0.5833(3) 0.6194(3) 0.4583(2) 1.000 0.0356(14) . .
N4 N Uani 0.2543(3) 0.6664(3) 0.2993(2) 1.000 0.0403(14) . .
N5 N Uani 0.2706(3) 0.8534(3) 0.0815(2) 1.000 0.0397(14) . .
N6 N Uani 0.3704(3) 1.0217(3) 0.1511(2) 1.000 0.0393(14) . .
N7 N Uani 0.6161(3) 0.6248(3) -0.0225(2) 1.000 0.0437(14) . .
N8 N Uani 0.5891(3) 0.4506(3) 0.1144(2) 1.000 0.0393(14) . .
C1 C Uani 0.3220(3) 0.8108(3) 0.4303(2) 1.000 0.0258(12) . .
C2 C Uani 0.3426(3) 0.7848(3) 0.5091(2) 1.000 0.0278(14) . .
C3 C Uani 0.3634(3) 0.8413(3) 0.5588(2) 1.000 0.0310(14) . .
C4 C Uani 0.3876(3) 0.8137(3) 0.6292(3) 1.000 0.0330(14) . .
C5 C Uani 0.3906(3) 0.7322(3) 0.6535(3) 1.000 0.0358(14) . .
C6 C Uani 0.3684(3) 0.6789(3) 0.6046(2) 1.000 0.0321(14) . .
C7 C Uani 0.3437(3) 0.7028(3) 0.5330(3) 1.000 0.0309(14) . .
C8 C Uani 0.3588(4) 0.9313(3) 0.5366(3) 1.000 0.0407(17) . .
C9 C Uani 0.4164(4) 0.7032(4) 0.7317(3) 1.000 0.0452(17) . .
C10 C Uani 0.3183(4) 0.6421(3) 0.4829(3) 1.000 0.0395(17) . .
C11 C Uani 0.2322(3) 0.8976(3) 0.3151(2) 1.000 0.0261(12) . .
C12 C Uani 0.1630(3) 0.9647(3) 0.2743(2) 1.000 0.0278(14) . .
C13 C Uani 0.0988(3) 0.9440(3) 0.2308(2) 1.000 0.0293(14) . .
C14 C Uani 0.0449(3) 1.0068(3) 0.1857(3) 1.000 0.0315(14) . .
C15 C Uani 0.0538(3) 1.0888(3) 0.1830(3) 1.000 0.0322(14) . .
C16 C Uani 0.1136(3) 1.1078(3) 0.2305(3) 1.000 0.0319(17) . .
C17 C Uani 0.1673(3) 1.0490(3) 0.2757(2) 1.000 0.0279(14) . .
C18 C Uani 0.0869(4) 0.8572(3) 0.2318(3) 1.000 0.0393(17) . .
C19 C Uani 0.0029(4) 1.1529(3) 0.1292(3) 1.000 0.0417(17) . .
C20 C Uani 0.2303(4) 1.0750(3) 0.3256(3) 1.000 0.0400(17) . .
C21 C Uani 0.8002(3) 0.5627(3) 0.1553(2) 1.000 0.0283(14) . .
C22 C Uani 0.8351(3) 0.5054(3) 0.0856(2) 1.000 0.0273(14) . .
C23 C Uani 0.8371(3) 0.4190(3) 0.0899(3) 1.000 0.0304(14) . .
C24 C Uani 0.8614(3) 0.3683(3) 0.0233(3) 1.000 0.0377(17) . .
C25 C Uani 0.8827(4) 0.4006(3) -0.0468(3) 1.000 0.0404(17) . .
C26 C Uani 0.8834(4) 0.4848(3) -0.0482(3) 1.000 0.0389(16) . .
C27 C Uani 0.8597(3) 0.5385(3) 0.0159(3) 1.000 0.0315(14) . .
C28 C Uani 0.8146(4) 0.3819(3) 0.1641(3) 1.000 0.0371(17) . .
C29 C Uani 0.9051(5) 0.3437(4) -0.1177(3) 1.000 0.058(2) . .
C30 C Uani 0.8617(4) 0.6279(3) 0.0098(3) 1.000 0.0431(17) . .
C31 C Uani 0.7945(3) 0.6341(3) 0.2951(2) 1.000 0.0248(12) . .
C32 C Uani 0.8278(3) 0.6485(3) 0.3692(2) 1.000 0.0263(14) . .
C33 C Uani 0.8392(3) 0.7280(3) 0.3866(3) 1.000 0.0305(14) . .
C34 C Uani 0.8667(3) 0.7413(3) 0.4565(3) 1.000 0.0325(14) . .
C35 C Uani 0.8848(3) 0.6778(3) 0.5086(3) 1.000 0.0364(16) . .
C36 C Uani 0.8745(3) 0.6000(3) 0.4909(3) 1.000 0.0371(16) . .
C37 C Uani 0.8448(3) 0.5842(3) 0.4218(2) 1.000 0.0315(14) . .
C38 C Uani 0.8276(4) 0.7983(3) 0.3297(3) 1.000 0.0390(17) . .
C39 C Uani 0.9174(4) 0.6940(4) 0.5841(3) 1.000 0.052(2) . .
C40 C Uani 0.8328(4) 0.4985(3) 0.4062(3) 1.000 0.0387(17) . .
C41 C Uani 0.1021(4) 0.8000(4) 0.6256(3) 1.000 0.0386(17) . .
C42 C Uani 0.1195(4) 0.7387(4) 0.6865(3) 1.000 0.0474(17) . .
C43 C Uani 0.6088(4) 0.8411(4) 0.5016(3) 1.000 0.0437(19) . .
C44 C Uani 0.6245(6) 0.8590(6) 0.5787(4) 1.000 0.077(3) . .
C45 C Uani 0.6061(3) 0.6069(3) 0.5172(3) 1.000 0.0344(16) . .
C46 C Uani 0.6368(4) 0.5886(4) 0.5917(3) 1.000 0.0473(19) . .
C47 C Uani 0.1796(4) 0.6758(3) 0.3304(3) 1.000 0.0393(17) . .
C48 C Uani 0.0848(4) 0.6905(4) 0.3717(4) 1.000 0.058(2) . .
C49 C Uani 0.2099(4) 0.8885(3) 0.0479(3) 1.000 0.0377(16) . .
C50 C Uani 0.1326(4) 0.9317(4) 0.0042(3) 1.000 0.0550(19) . .
C51 C Uani 0.3301(4) 1.0810(4) 0.1225(3) 1.000 0.0393(17) . .
C52 C Uani 0.2801(4) 1.1581(4) 0.0847(3) 1.000 0.0542(19) . .
C53 C Uani 0.6352(4) 0.5879(4) -0.0788(3) 1.000 0.0398(17) . .
C54 C Uani 0.6604(4) 0.5390(4) -0.1503(3) 1.000 0.053(2) . .
C55 C Uani 0.6100(3) 0.3846(4) 0.0874(3) 1.000 0.0375(17) . .
C56 C Uani 0.6397(5) 0.2975(4) 0.0543(3) 1.000 0.0567(19) . .
N9 N Uani 0.6757(6) 0.9976(5) 0.0460(4) 1.000 0.090(3) . .
C57 C Uani 0.6202(5) 1.0490(5) 0.0850(4) 1.000 0.066(3) . .
C58 C Uani 0.5492(6) 1.1142(5) 0.1339(5) 1.000 0.084(3) . .
N10 N Uani 0.0843(4) 0.1258(4) 0.9144(4) 1.000 0.074(2) . .
C59 C Uani 0.1498(4) 0.1461(4) 0.8930(3) 1.000 0.050(2) . .
C60 C Uani 0.2316(4) 0.1730(4) 0.8652(3) 1.000 0.0514(19) . .
N11 N Uani 0.2268(4) 0.8673(4) 0.8170(3) 1.000 0.0613(19) . .
C61 C Uani 0.2106(4) 0.9186(4) 0.7751(3) 1.000 0.0497(19) . .
C62 C Uani 0.1875(5) 0.9861(4) 0.7200(4) 1.000 0.070(2) . .
H4 H Uiso 0.40270 0.85150 0.66250 1.000 0.0400 calc R
H6 H Uiso 0.36990 0.62330 0.62040 1.000 0.0380 calc R
H8A H Uiso 0.29170 0.96550 0.53350 1.000 0.0490 calc R
H8B H Uiso 0.39680 0.92900 0.48720 1.000 0.0490 calc R
H8C H Uiso 0.38510 0.95760 0.57480 1.000 0.0490 calc R
H9A H Uiso 0.36010 0.72750 0.76940 1.000 0.0540 calc R
H9B H Uiso 0.46950 0.72280 0.74390 1.000 0.0540 calc R
H9C H Uiso 0.43600 0.64050 0.73240 1.000 0.0540 calc R
H10A H Uiso 0.31400 0.59220 0.51160 1.000 0.0470 calc R
H10B H Uiso 0.36820 0.62310 0.43940 1.000 0.0470 calc R
H10C H Uiso 0.25610 0.67100 0.46490 1.000 0.0470 calc R
H14 H Uiso 0.00130 0.99320 0.15630 1.000 0.0380 calc R
H16 H Uiso 0.11740 1.16440 0.23170 1.000 0.0380 calc R
H18A H Uiso 0.04460 0.85320 0.19420 1.000 0.0470 calc R
H18B H Uiso 0.05850 0.84780 0.28230 1.000 0.0470 calc R
H18C H Uiso 0.15000 0.81360 0.21950 1.000 0.0470 calc R
H19A H Uiso 0.03260 1.13490 0.07720 1.000 0.0500 calc R
H19B H Uiso 0.00790 1.20930 0.14150 1.000 0.0500 calc R
H19C H Uiso -0.06520 1.15620 0.13370 1.000 0.0500 calc R
H20A H Uiso 0.22980 1.13360 0.31470 1.000 0.0480 calc R
H20B H Uiso 0.29630 1.03580 0.31580 1.000 0.0480 calc R
H20C H Uiso 0.20570 1.07270 0.37890 1.000 0.0480 calc R
H24 H Uiso 0.86360 0.31000 0.02570 1.000 0.0450 calc R
H26 H Uiso 0.90110 0.50650 -0.09520 1.000 0.0460 calc R
H28A H Uiso 0.80980 0.32460 0.15500 1.000 0.0440 calc R
H28B H Uiso 0.75320 0.41900 0.19000 1.000 0.0440 calc R
H28C H Uiso 0.86600 0.37760 0.19590 1.000 0.0440 calc R
H29A H Uiso 0.85160 0.32130 -0.12250 1.000 0.0700 calc R
H29B H Uiso 0.96420 0.29590 -0.11470 1.000 0.0700 calc R
H29C H Uiso 0.91390 0.37710 -0.16210 1.000 0.0700 calc R
H30A H Uiso 0.88990 0.63570 -0.04130 1.000 0.0520 calc R
H30B H Uiso 0.90070 0.63940 0.04710 1.000 0.0520 calc R
H30C H Uiso 0.79590 0.66760 0.01940 1.000 0.0520 calc R
H34 H Uiso 0.87320 0.79520 0.46880 1.000 0.0400 calc R
H36 H Uiso 0.88790 0.55590 0.52640 1.000 0.0440 calc R
H38A H Uiso 0.75930 0.82340 0.32320 1.000 0.0470 calc R
H38B H Uiso 0.86430 0.77400 0.28090 1.000 0.0470 calc R
H38C H Uiso 0.85180 0.84280 0.34810 1.000 0.0470 calc R
H39A H Uiso 0.86110 0.71430 0.62250 1.000 0.0620 calc R
H39B H Uiso 0.95020 0.73750 0.57820 1.000 0.0620 calc R
H39C H Uiso 0.96180 0.64060 0.60010 1.000 0.0620 calc R
H40A H Uiso 0.77070 0.50700 0.38710 1.000 0.0460 calc R
H40B H Uiso 0.83480 0.46700 0.45320 1.000 0.0460 calc R
H40C H Uiso 0.88510 0.46570 0.36830 1.000 0.0460 calc R
H42A H Uiso 0.15930 0.68210 0.66510 1.000 0.0570 calc R
H42B H Uiso 0.05790 0.73520 0.71100 1.000 0.0570 calc R
H42C H Uiso 0.15320 0.75790 0.72390 1.000 0.0570 calc R
H44A H Uiso 0.68850 0.86540 0.57820 1.000 0.0920 calc R
H44B H Uiso 0.62000 0.81160 0.61070 1.000 0.0920 calc R
H44C H Uiso 0.57530 0.91220 0.59890 1.000 0.0920 calc R
H46A H Uiso 0.60280 0.55200 0.61760 1.000 0.0570 calc R
H46B H Uiso 0.62180 0.64240 0.62140 1.000 0.0570 calc R
H46C H Uiso 0.70640 0.55910 0.58670 1.000 0.0570 calc R
H48A H Uiso 0.08910 0.65080 0.41320 1.000 0.0700 calc R
H48B H Uiso 0.04120 0.68120 0.33730 1.000 0.0700 calc R
H48C H Uiso 0.06000 0.74960 0.39240 1.000 0.0700 calc R
H50A H Uiso 0.15520 0.92040 -0.05000 1.000 0.0660 calc R
H50B H Uiso 0.11230 0.99350 0.01570 1.000 0.0660 calc R
H50C H Uiso 0.07800 0.91030 0.01730 1.000 0.0660 calc R
H52A H Uiso 0.26100 1.20750 0.12050 1.000 0.0650 calc R
H52B H Uiso 0.22260 1.15110 0.06640 1.000 0.0650 calc R
H52C H Uiso 0.32310 1.16760 0.04170 1.000 0.0650 calc R
H54A H Uiso 0.73060 0.51760 -0.16210 1.000 0.0640 calc R
H54B H Uiso 0.63250 0.57580 -0.19060 1.000 0.0640 calc R
H54C H Uiso 0.63510 0.49050 -0.14640 1.000 0.0640 calc R
H56A H Uiso 0.68340 0.29370 0.00760 1.000 0.0680 calc R
H56B H Uiso 0.58280 0.28340 0.04270 1.000 0.0680 calc R
H56C H Uiso 0.67280 0.25710 0.09050 1.000 0.0680 calc R
H58A H Uiso 0.49890 1.14790 0.10440 1.000 0.1010 calc R
H58B H Uiso 0.58030 1.15190 0.15560 1.000 0.1010 calc R
H58C H Uiso 0.52030 1.08690 0.17480 1.000 0.1010 calc R
H60A H Uiso 0.27140 0.13300 0.82460 1.000 0.0620 calc R
H60B H Uiso 0.27000 0.17350 0.90670 1.000 0.0620 calc R
H60C H Uiso 0.20900 0.23070 0.84560 1.000 0.0620 calc R
H62A H Uiso 0.16460 0.96530 0.67650 1.000 0.0840 calc R
H62B H Uiso 0.24540 1.00150 0.70280 1.000 0.0840 calc R
H62C H Uiso 0.13720 1.03660 0.74380 1.000 0.0840 calc R



_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
Cu1 Cl5 2.3859(13) . . yes
Cu1 P1 2.1733(14) . . yes
Cu1 N1 2.004(5) . . yes
Cu1 Cl5 2.3682(13) . 2_576 yes
Cu2 Cl4 2.3424(13) . . yes
Cu2 P2 2.4059(13) . . yes
Cu2 P6 2.2915(13) . . yes
Cu2 N2 1.987(4) . . yes
Cu3 Cl2 2.3757(13) . . yes
Cu3 P2 2.3158(13) . . yes
Cu3 P6 2.3767(13) . . yes
Cu3 N3 1.979(4) . . yes
Cu4 Cl1 2.4461(13) . . yes
Cu4 Cl2 2.5349(14) . . yes
Cu4 P2 2.4187(13) . . yes
Cu4 P3 2.5008(14) . . yes
Cu4 N4 2.001(5) . . yes
Cu5 Cl1 2.4126(14) . . yes
Cu5 Cl3 2.4376(13) . . yes
Cu5 P3 2.2364(13) . . yes
Cu5 N5 1.971(4) . . yes
Cu6 Cl3 2.6260(12) . . yes
Cu6 Cl4 2.3172(13) . . yes
Cu6 P3 2.3027(13) . . yes
Cu6 N6 1.958(5) . . yes
Cu7 Cl1 2.8403(14) . . yes
Cu7 Cl3 2.3033(14) . . yes
Cu7 P5 2.2213(14) . . yes
Cu7 N7 1.963(4) . . yes
Cu8 Cl1 2.4472(14) . . yes
Cu8 Cl2 2.3942(13) . . yes
Cu8 P5 2.2714(15) . . yes
Cu8 N8 1.963(5) . . yes
Cu9 Cl6 2.2955(15) . . yes
Cu9 Cl7 2.2496(15) . . yes
Cu9 P4 2.1531(15) . . yes
Cu10 Cl6 2.2409(17) . . yes
Cu10 Cl7 2.4710(17) . . yes
Cu10 Cl8 2.1363(17) . . yes
P1 C1 1.725(5) . . yes
P1 C11 1.725(4) . . yes
P2 P3 2.1067(15) . . yes
P2 C1 1.741(4) . . yes
P3 C11 1.746(5) . . yes
P4 C21 1.735(4) . . yes
P4 C31 1.737(4) . . yes
P5 P6 2.0984(15) . . yes
P5 C21 1.731(5) . . yes
P6 C31 1.727(5) . . yes
N1 C41 1.115(8) . . yes
N2 C43 1.127(7) . . yes
N3 C45 1.134(6) . . yes
N4 C47 1.138(7) . . yes
N5 C49 1.134(7) . . yes
N6 C51 1.125(8) . . yes
N7 C53 1.130(7) . . yes
N8 C55 1.122(8) . . yes
N9 C57 1.140(11) . . yes
N10 C59 1.142(9) . . yes
N11 C61 1.112(8) . . yes
C1 C2 1.500(5) . . no
C2 C3 1.406(6) . . no
C2 C7 1.409(7) . . no
C3 C8 1.514(7) . . no
C3 C4 1.378(6) . . no
C4 C5 1.397(7) . . no
C5 C9 1.519(8) . . no
C5 C6 1.369(7) . . no
C6 C7 1.386(6) . . no
C7 C10 1.496(7) . . no
C11 C12 1.498(6) . . no
C12 C17 1.408(7) . . no
C12 C13 1.405(6) . . no
C13 C18 1.491(7) . . no
C13 C14 1.403(7) . . no
C14 C15 1.395(7) . . no
C15 C19 1.501(7) . . no
C15 C16 1.388(7) . . no
C16 C17 1.367(7) . . no
C17 C20 1.505(7) . . no
C21 C22 1.496(6) . . no
C22 C27 1.408(6) . . no
C22 C23 1.414(7) . . no
C23 C28 1.499(7) . . no
C23 C24 1.393(7) . . no
C24 C25 1.396(7) . . no
C25 C26 1.388(7) . . no
C25 C29 1.511(8) . . no
C26 C27 1.384(7) . . no
C27 C30 1.483(7) . . no
C31 C32 1.500(5) . . no
C32 C33 1.408(7) . . no
C32 C37 1.393(6) . . no
C33 C38 1.518(7) . . no
C33 C34 1.387(7) . . no
C34 C35 1.378(7) . . no
C35 C39 1.526(8) . . no
C35 C36 1.375(7) . . no
C36 C37 1.400(6) . . no
C37 C40 1.504(7) . . no
C41 C42 1.467(8) . . no
C43 C44 1.460(9) . . no
C45 C46 1.448(8) . . no
C47 C48 1.450(9) . . no
C49 C50 1.448(8) . . no
C51 C52 1.458(9) . . no
C53 C54 1.451(8) . . no
C55 C56 1.462(9) . . no
C4 H4 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8C 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10C 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10A 0.9800 . . no
C14 H14 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18B 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C24 H24 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28C 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39A 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40B 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42C 0.9800 . . no
C44 H44C 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44A 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C50 H50A 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52A 0.9800 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
C56 H56C 0.9800 . . no
C56 H56B 0.9800 . . no
C56 H56A 0.9800 . . no
C57 C58 1.445(11) . . no
C58 H58C 0.9800 . . no
C58 H58A 0.9800 . . no
C58 H58B 0.9800 . . no
C59 C60 1.446(9) . . no
C60 H60B 0.9800 . . no
C60 H60C 0.9800 . . no
C60 H60A 0.9800 . . no
C61 C62 1.464(9) . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62 H62C 0.9800 . . 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
Cl5 Cu1 P1 115.48(5) . . . yes
Cl5 Cu1 N1 103.04(15) . . . yes
Cl5 Cu1 Cl5 104.88(5) . . 2_576 yes
P1 Cu1 N1 111.48(14) . . . yes
Cl5 Cu1 P1 115.25(5) 2_576 . . yes
Cl5 Cu1 N1 105.50(14) 2_576 . . yes
Cl4 Cu2 P2 108.70(5) . . . yes
Cl4 Cu2 P6 115.22(5) . . . yes
Cl4 Cu2 N2 104.35(14) . . . yes
P2 Cu2 P6 106.52(5) . . . yes
P2 Cu2 N2 106.79(14) . . . yes
P6 Cu2 N2 114.89(14) . . . yes
Cl2 Cu3 P2 105.08(5) . . . yes
Cl2 Cu3 P6 108.66(5) . . . yes
Cl2 Cu3 N3 109.71(14) . . . yes
P2 Cu3 P6 106.69(5) . . . yes
P2 Cu3 N3 114.90(14) . . . yes
P6 Cu3 N3 111.46(14) . . . yes
Cl1 Cu4 Cl2 92.76(4) . . . yes
Cl1 Cu4 P2 138.01(5) . . . yes
Cl1 Cu4 P3 100.61(4) . . . yes
Cl1 Cu4 N4 106.39(11) . . . yes
Cl2 Cu4 P2 97.47(4) . . . yes
Cl2 Cu4 P3 142.96(5) . . . yes
Cl2 Cu4 N4 103.37(14) . . . yes
P2 Cu4 P3 50.68(4) . . . yes
P2 Cu4 N4 110.54(12) . . . yes
P3 Cu4 N4 105.61(14) . . . yes
Cl1 Cu5 Cl3 101.05(5) . . . yes
Cl1 Cu5 P3 109.88(5) . . . yes
Cl1 Cu5 N5 105.60(14) . . . yes
Cl3 Cu5 P3 115.49(5) . . . yes
Cl3 Cu5 N5 106.79(13) . . . yes
P3 Cu5 N5 116.52(12) . . . yes
Cl3 Cu6 Cl4 110.07(5) . . . yes
Cl3 Cu6 P3 106.50(5) . . . yes
Cl3 Cu6 N6 96.35(12) . . . yes
Cl4 Cu6 P3 108.52(5) . . . yes
Cl4 Cu6 N6 115.85(14) . . . yes
P3 Cu6 N6 118.30(14) . . . yes
Cl1 Cu7 Cl3 92.82(4) . . . yes
Cl1 Cu7 P5 102.58(5) . . . yes
Cl1 Cu7 N7 99.03(14) . . . yes
Cl3 Cu7 P5 118.94(5) . . . yes
Cl3 Cu7 N7 111.98(14) . . . yes
P5 Cu7 N7 122.83(14) . . . yes
Cl1 Cu8 Cl2 96.30(5) . . . yes
Cl1 Cu8 P5 114.46(5) . . . yes
Cl1 Cu8 N8 103.44(14) . . . yes
Cl2 Cu8 P5 108.51(5) . . . yes
Cl2 Cu8 N8 107.36(12) . . . yes
P5 Cu8 N8 123.30(14) . . . yes
Cl6 Cu9 Cl7 99.83(6) . . . yes
Cl6 Cu9 P4 122.28(6) . . . yes
Cl7 Cu9 P4 137.45(6) . . . yes
Cl6 Cu10 Cl7 95.00(6) . . . yes
Cl6 Cu10 Cl8 140.49(7) . . . yes
Cl7 Cu10 Cl8 124.33(7) . . . yes
Cu4 Cl1 Cu5 73.75(4) . . . yes
Cu4 Cl1 Cu7 107.19(5) . . . yes
Cu4 Cl1 Cu8 80.83(4) . . . yes
Cu5 Cl1 Cu7 76.61(4) . . . yes
Cu5 Cl1 Cu8 118.23(5) . . . yes
Cu7 Cl1 Cu8 58.76(3) . . . yes
Cu3 Cl2 Cu4 75.32(4) . . . yes
Cu3 Cl2 Cu8 98.97(5) . . . yes
Cu4 Cl2 Cu8 80.07(4) . . . yes
Cu5 Cl3 Cu6 60.74(3) . . . yes
Cu5 Cl3 Cu7 87.28(4) . . . yes
Cu6 Cl3 Cu7 121.50(5) . . . yes
Cu2 Cl4 Cu6 96.98(5) . . . yes
Cu1 Cl5 Cu1 75.12(4) . . 2_576 yes
Cu9 Cl6 Cu10 84.39(6) . . . yes
Cu9 Cl7 Cu10 80.26(5) . . . yes
Cu1 P1 C1 124.25(14) . . . yes
Cu1 P1 C11 131.57(17) . . . yes
C1 P1 C11 104.2(2) . . . yes
Cu2 P2 Cu3 65.22(4) . . . yes
Cu2 P2 Cu4 119.11(5) . . . yes
Cu2 P2 P3 102.92(6) . . . yes
Cu2 P2 C1 129.82(16) . . . yes
Cu3 P2 Cu4 78.70(4) . . . yes
Cu3 P2 P3 131.52(6) . . . yes
Cu3 P2 C1 124.30(16) . . . yes
Cu4 P2 P3 66.68(5) . . . yes
Cu4 P2 C1 110.90(16) . . . yes
P3 P2 C1 99.93(15) . . . yes
Cu4 P3 Cu5 75.75(4) . . . yes
Cu4 P3 Cu6 126.57(5) . . . yes
Cu4 P3 P2 62.65(4) . . . yes
Cu4 P3 C11 111.71(16) . . . yes
Cu5 P3 Cu6 68.81(4) . . . yes
Cu5 P3 P2 127.13(6) . . . yes
Cu5 P3 C11 125.50(14) . . . yes
Cu6 P3 P2 111.24(6) . . . yes
Cu6 P3 C11 121.25(16) . . . yes
P2 P3 C11 100.37(14) . . . yes
Cu9 P4 C21 129.97(16) . . . yes
Cu9 P4 C31 124.28(15) . . . yes
C21 P4 C31 103.6(2) . . . yes
Cu7 P5 Cu8 71.23(5) . . . yes
Cu7 P5 P6 128.47(7) . . . yes
Cu7 P5 C21 123.63(13) . . . yes
Cu8 P5 P6 111.92(6) . . . yes
Cu8 P5 C21 117.68(17) . . . yes
P6 P5 C21 101.00(14) . . . yes
Cu2 P6 Cu3 66.07(4) . . . yes
Cu2 P6 P5 130.60(6) . . . yes
Cu2 P6 C31 126.32(15) . . . yes
Cu3 P6 P5 106.52(6) . . . yes
Cu3 P6 C31 121.21(14) . . . yes
P5 P6 C31 100.03(14) . . . yes
Cu1 N1 C41 173.6(5) . . . yes
Cu2 N2 C43 175.8(5) . . . yes
Cu3 N3 C45 172.7(4) . . . yes
Cu4 N4 C47 160.8(4) . . . yes
Cu5 N5 C49 173.9(4) . . . yes
Cu6 N6 C51 178.3(5) . . . yes
Cu7 N7 C53 174.6(5) . . . yes
Cu8 N8 C55 172.8(4) . . . yes
P1 C1 P2 118.0(2) . . . yes
P1 C1 C2 123.0(3) . . . yes
P2 C1 C2 118.7(3) . . . yes
C1 C2 C3 120.1(4) . . . no
C1 C2 C7 120.2(4) . . . no
C3 C2 C7 119.7(4) . . . no
C2 C3 C4 118.8(4) . . . no
C2 C3 C8 121.4(4) . . . no
C4 C3 C8 119.9(4) . . . no
C3 C4 C5 122.4(5) . . . no
C4 C5 C6 117.7(5) . . . no
C4 C5 C9 121.7(5) . . . no
C6 C5 C9 120.6(4) . . . no
C5 C6 C7 122.6(4) . . . no
C2 C7 C6 118.8(4) . . . no
C2 C7 C10 121.3(4) . . . no
C6 C7 C10 120.0(4) . . . no
P1 C11 P3 117.5(3) . . . yes
P1 C11 C12 123.8(3) . . . yes
P3 C11 C12 118.1(3) . . . yes
C11 C12 C13 121.4(4) . . . no
C11 C12 C17 118.9(4) . . . no
C13 C12 C17 119.6(4) . . . no
C12 C13 C14 118.9(4) . . . no
C12 C13 C18 121.5(4) . . . no
C14 C13 C18 119.7(4) . . . no
C13 C14 C15 121.6(4) . . . no
C14 C15 C16 117.3(4) . . . no
C14 C15 C19 121.2(5) . . . no
C16 C15 C19 121.5(4) . . . no
C15 C16 C17 123.2(4) . . . no
C12 C17 C16 119.1(4) . . . no
C12 C17 C20 121.1(4) . . . no
C16 C17 C20 119.7(4) . . . no
P4 C21 P5 117.2(2) . . . yes
P4 C21 C22 123.0(3) . . . yes
P5 C21 C22 119.7(3) . . . yes
C21 C22 C23 118.9(4) . . . no
C21 C22 C27 120.4(4) . . . no
C23 C22 C27 120.6(4) . . . no
C22 C23 C24 118.4(4) . . . no
C22 C23 C28 121.3(4) . . . no
C24 C23 C28 120.3(4) . . . no
C23 C24 C25 121.9(4) . . . no
C24 C25 C26 117.9(5) . . . no
C24 C25 C29 119.8(5) . . . no
C26 C25 C29 122.4(5) . . . no
C25 C26 C27 122.9(5) . . . no
C22 C27 C26 118.2(4) . . . no
C22 C27 C30 122.0(4) . . . no
C26 C27 C30 119.8(5) . . . no
P4 C31 P6 118.1(2) . . . yes
P4 C31 C32 120.7(3) . . . yes
P6 C31 C32 121.2(3) . . . yes
C31 C32 C33 120.0(4) . . . no
C31 C32 C37 120.1(4) . . . no
C33 C32 C37 119.9(4) . . . no
C32 C33 C34 119.2(4) . . . no
C32 C33 C38 122.1(4) . . . no
C34 C33 C38 118.6(4) . . . no
C33 C34 C35 121.4(4) . . . no
C34 C35 C36 119.1(5) . . . no
C34 C35 C39 119.9(4) . . . no
C36 C35 C39 121.0(5) . . . no
C35 C36 C37 121.6(5) . . . no
C32 C37 C36 118.8(4) . . . no
C32 C37 C40 121.9(4) . . . no
C36 C37 C40 119.3(4) . . . no
N1 C41 C42 178.7(6) . . . yes
N2 C43 C44 179.2(7) . . . yes
N3 C45 C46 178.4(5) . . . yes
N4 C47 C48 177.8(6) . . . yes
N5 C49 C50 178.8(6) . . . yes
N6 C51 C52 178.6(7) . . . yes
N7 C53 C54 178.9(6) . . . yes
N8 C55 C56 177.9(6) . . . yes
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C3 C8 H8A 109.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 109.00 . . . no
C5 C9 H9A 109.00 . . . no
C5 C9 H9B 110.00 . . . no
C5 C9 H9C 110.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C7 C10 H10A 109.00 . . . no
C7 C10 H10B 110.00 . . . no
C7 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C15 C16 H16 118.00 . . . no
C17 C16 H16 118.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C15 C19 H19A 109.00 . . . no
C15 C19 H19B 110.00 . . . no
C15 C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20A 109.00 . . . no
C17 C20 H20B 110.00 . . . no
C17 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 119.00 . . . no
C25 C26 H26 119.00 . . . no
C27 C26 H26 119.00 . . . no
C23 C28 H28A 110.00 . . . no
C23 C28 H28B 110.00 . . . no
C23 C28 H28C 110.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C25 C29 H29A 110.00 . . . no
C25 C29 H29B 110.00 . . . no
C25 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C27 C30 H30A 109.00 . . . no
C27 C30 H30B 110.00 . . . no
C27 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 110.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C34 H34 119.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
C33 C38 H38A 109.00 . . . no
C33 C38 H38B 109.00 . . . no
C33 C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 110.00 . . . no
H38B C38 H38C 109.00 . . . no
C35 C39 H39A 109.00 . . . no
C35 C39 H39B 109.00 . . . no
C35 C39 H39C 109.00 . . . no
H39A C39 H39B 110.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 110.00 . . . no
H40B C40 H40C 109.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 110.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 110.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 110.00 . . . no
C43 C44 H44A 110.00 . . . no
C43 C44 H44B 109.00 . . . no
C43 C44 H44C 109.00 . . . no
H44A C44 H44B 110.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
C45 C46 H46A 110.00 . . . no
C45 C46 H46B 109.00 . . . no
C45 C46 H46C 110.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C47 C48 H48A 110.00 . . . no
C47 C48 H48B 109.00 . . . no
C47 C48 H48C 109.00 . . . no
H48A C48 H48B 110.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C49 C50 H50A 109.00 . . . no
C49 C50 H50B 110.00 . . . no
C49 C50 H50C 109.00 . . . no
H50A C50 H50B 110.00 . . . no
H50A C50 H50C 109.00 . . . no
H50B C50 H50C 109.00 . . . no
C51 C52 H52A 110.00 . . . no
C51 C52 H52B 110.00 . . . no
C51 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 110.00 . . . no
C53 C54 H54C 109.00 . . . no
H54A C54 H54B 109.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
C55 C56 H56A 109.00 . . . no
C55 C56 H56B 109.00 . . . no
C55 C56 H56C 109.00 . . . no
H56A C56 H56B 109.00 . . . no
H56A C56 H56C 110.00 . . . no
H56B C56 H56C 109.00 . . . no
N9 C57 C58 179.4(9) . . . yes
C57 C58 H58A 109.00 . . . no
C57 C58 H58B 109.00 . . . no
C57 C58 H58C 109.00 . . . no
H58A C58 H58B 110.00 . . . no
H58A C58 H58C 109.00 . . . no
H58B C58 H58C 110.00 . . . no
N10 C59 C60 179.0(6) . . . yes
C59 C60 H60A 110.00 . . . no
C59 C60 H60B 109.00 . . . no
C59 C60 H60C 110.00 . . . no
H60A C60 H60B 109.00 . . . no
H60A C60 H60C 110.00 . . . no
H60B C60 H60C 109.00 . . . no
N11 C61 C62 179.0(7) . . . yes
C61 C62 H62A 109.00 . . . no
C61 C62 H62B 109.00 . . . no
C61 C62 H62C 109.00 . . . no
H62A C62 H62B 109.00 . . . no
H62A C62 H62C 110.00 . . . no
H62B C62 H62C 109.00 . . . 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
N1 Cu1 P1 C11 154.9(3) . . . . no
Cl5 Cu1 P1 C11 34.7(2) 2_576 . . . no
P1 Cu1 Cl5 Cu1 128.14(5) 2_576 2_576 . . no
Cl5 Cu1 P1 C1 94.6(2) . . . . no
N1 Cu1 P1 C1 -22.5(3) . . . . no
Cl5 Cu1 P1 C1 -142.7(2) 2_576 . . . no
Cl5 Cu1 P1 C11 -88.0(2) . . . . no
N1 Cu1 Cl5 Cu1 -110.21(14) . . . 2_576 no
Cl5 Cu1 Cl5 Cu1 0.02(10) 2_576 . . 2_576 no
Cl5 Cu1 Cl5 Cu1 -0.03(11) 2_576 2_576 . . no
N1 Cu1 Cl5 Cu1 -108.42(15) 2_576 2_576 . . no
P1 Cu1 Cl5 Cu1 128.00(5) . . . 2_576 no
N2 Cu2 P2 Cu3 -92.66(15) . . . . no
Cl4 Cu2 P2 Cu4 95.56(6) . . . . no
P6 Cu2 Cl4 Cu6 86.09(6) . . . . no
N2 Cu2 Cl4 Cu6 -146.99(14) . . . . no
N2 Cu2 P2 P3 137.32(15) . . . . no
P6 Cu2 P2 P3 -99.45(6) . . . . no
Cl4 Cu2 P2 C1 -89.7(2) . . . . no
P6 Cu2 P2 C1 145.6(2) . . . . no
P6 Cu2 P2 Cu4 -29.15(7) . . . . no
P2 Cu2 Cl4 Cu6 -33.33(6) . . . . no
N2 Cu2 P2 Cu4 -152.39(15) . . . . no
Cl4 Cu2 P2 P3 25.27(7) . . . . no
Cl4 Cu2 P2 Cu3 155.30(5) . . . . no
P6 Cu2 P2 Cu3 30.58(4) . . . . no
N2 Cu2 P6 Cu3 88.52(15) . . . . no
Cl4 Cu2 P6 P5 -58.44(9) . . . . no
P2 Cu2 P6 P5 62.18(9) . . . . no
N2 Cu2 P6 P5 -179.80(16) . . . . no
N2 Cu2 P6 C31 -23.7(2) . . . . no
Cl4 Cu2 P6 C31 97.71(19) . . . . no
P2 Cu2 P6 C31 -141.67(18) . . . . no
N2 Cu2 P2 C1 22.4(3) . . . . no
P2 Cu2 P6 Cu3 -29.50(4) . . . . no
Cl4 Cu2 P6 Cu3 -150.12(5) . . . . no
N3 Cu3 P6 Cu2 -95.37(15) . . . . no
P2 Cu3 P6 Cu2 30.80(5) . . . . no
P6 Cu3 P2 Cu2 -29.40(4) . . . . no
N3 Cu3 P2 C1 -27.9(2) . . . . no
Cl2 Cu3 P2 Cu2 -144.66(5) . . . . no
N3 Cu3 P2 Cu4 -135.64(16) . . . . no
Cl2 Cu3 P2 P3 -59.24(9) . . . . no
P6 Cu3 P2 P3 56.02(9) . . . . no
N3 Cu3 P2 P3 -179.90(18) . . . . no
Cl2 Cu3 P2 C1 92.73(19) . . . . no
P6 Cu3 P2 C1 -152.02(19) . . . . no
P6 Cu3 Cl2 Cu8 -22.23(6) . . . . no
Cl2 Cu3 P6 Cu2 143.62(5) . . . . no
P6 Cu3 P2 Cu4 100.28(5) . . . . no
P2 Cu3 Cl2 Cu4 14.47(5) . . . . no
P6 Cu3 Cl2 Cu4 -99.42(4) . . . . no
Cl2 Cu3 P6 P5 15.96(7) . . . . no
P2 Cu3 P6 P5 -96.86(6) . . . . no
N3 Cu3 P2 Cu2 94.67(16) . . . . no
Cl2 Cu3 P2 Cu4 -14.97(5) . . . . no
N3 Cu3 Cl2 Cu8 -144.32(15) . . . . no
P2 Cu3 P6 C31 150.06(18) . . . . no
N3 Cu3 P6 C31 23.9(2) . . . . no
N3 Cu3 Cl2 Cu4 138.50(14) . . . . no
P2 Cu3 Cl2 Cu8 91.66(5) . . . . no
N3 Cu3 P6 P5 136.97(15) . . . . no
Cl2 Cu3 P6 C31 -97.12(18) . . . . no
P2 Cu4 Cl1 Cu5 -41.76(8) . . . . no
Cl2 Cu4 Cl1 Cu7 -76.16(5) . . . . no
P2 Cu4 Cl1 Cu7 28.20(9) . . . . no
P3 Cu4 P2 Cu2 -92.21(6) . . . . no
P3 Cu4 Cl1 Cu7 69.13(5) . . . . no
N4 Cu4 Cl1 Cu7 179.04(14) . . . . no
P3 Cu4 Cl1 Cu5 -0.83(4) . . . . no
N4 Cu4 Cl1 Cu5 109.08(14) . . . . no
Cl1 Cu4 P2 Cu2 -35.86(10) . . . . no
Cl2 Cu4 P2 Cu2 66.74(6) . . . . no
P3 Cu4 Cl1 Cu8 122.28(4) . . . . no
N4 Cu4 Cl1 Cu8 -127.81(14) . . . . no
Cl2 Cu4 P2 C1 -108.97(17) . . . . no
Cl1 Cu4 P3 Cu5 0.88(5) . . . . no
P2 Cu4 P3 Cu5 146.37(6) . . . . no
N4 Cu4 P3 Cu5 -109.63(12) . . . . no
P2 Cu4 Cl2 Cu3 -13.48(4) . . . . no
P3 Cu4 Cl2 Cu3 13.99(8) . . . . no
N4 Cu4 Cl2 Cu3 -126.73(12) . . . . no
N4 Cu4 P2 Cu2 174.08(14) . . . . no
Cl1 Cu4 P2 Cu3 -88.96(7) . . . . no
Cl2 Cu4 P2 Cu3 13.64(4) . . . . no
Cl2 Cu4 Cl1 Cu8 -23.02(4) . . . . no
P2 Cu4 Cl1 Cu8 81.35(7) . . . . no
N4 Cu4 P2 Cu3 120.98(14) . . . . no
Cl1 Cu4 P3 P2 -145.48(5) . . . . no
Cl1 Cu4 P2 P3 56.35(8) . . . . no
Cl2 Cu4 P2 P3 158.95(5) . . . . no
P3 Cu4 P2 C1 92.08(17) . . . . no
Cl2 Cu4 P3 Cu5 110.13(8) . . . . no
Cl2 Cu4 Cl1 Cu5 -146.12(4) . . . . no
Cl1 Cu4 Cl2 Cu3 125.70(4) . . . . no
N4 Cu4 P3 C11 13.31(19) . . . . no
P2 Cu4 P3 C11 -90.70(15) . . . . no
Cl1 Cu4 P3 Cu6 -48.36(7) . . . . no
Cl2 Cu4 P3 Cu6 60.89(10) . . . . no
P2 Cu4 P3 Cu6 97.12(7) . . . . no
N4 Cu4 P3 Cu6 -158.87(12) . . . . no
P3 Cu4 P2 Cu3 -145.31(6) . . . . no
N4 Cu4 P2 C1 -1.6(2) . . . . no
N4 Cu4 P2 P3 -93.71(14) . . . . no
Cl2 Cu4 P3 C11 -126.93(15) . . . . no
Cl1 Cu4 P3 C11 123.82(15) . . . . no
N4 Cu4 Cl2 Cu8 131.18(12) . . . . no
Cl1 Cu4 P2 C1 148.43(17) . . . . no
P2 Cu4 Cl2 Cu8 -115.57(4) . . . . no
P3 Cu4 Cl2 Cu8 -88.11(8) . . . . no
Cl1 Cu4 Cl2 Cu8 23.61(4) . . . . no
N4 Cu4 P3 P2 104.01(12) . . . . no
Cl2 Cu4 P3 P2 -36.24(8) . . . . no
Cl1 Cu5 Cl3 Cu6 -141.70(4) . . . . no
N5 Cu5 Cl3 Cu7 -123.11(14) . . . . no
Cl3 Cu5 P3 P2 -76.29(9) . . . . no
P3 Cu5 Cl1 Cu8 -68.86(7) . . . . no
N5 Cu5 P3 P2 157.16(16) . . . . no
Cl3 Cu5 Cl1 Cu8 53.60(6) . . . . no
Cl3 Cu5 P3 C11 138.9(2) . . . . no
Cl1 Cu5 P3 Cu4 -0.94(5) . . . . no
Cl3 Cu5 P3 Cu4 -114.39(5) . . . . no
N5 Cu5 Cl1 Cu7 121.84(13) . . . . no
N5 Cu5 P3 C11 12.3(3) . . . . no
Cl1 Cu5 Cl3 Cu7 -12.93(5) . . . . no
Cl1 Cu5 P3 C11 -107.7(2) . . . . no
Cl1 Cu5 P3 P2 37.16(9) . . . . no
Cl3 Cu5 Cl1 Cu7 10.74(4) . . . . no
P3 Cu5 Cl1 Cu7 -111.73(5) . . . . no
N5 Cu5 P3 Cu4 119.06(16) . . . . no
N5 Cu5 Cl1 Cu8 164.71(13) . . . . no
Cl3 Cu5 P3 Cu6 24.88(5) . . . . no
N5 Cu5 P3 Cu6 -101.67(16) . . . . no
P3 Cu5 Cl3 Cu7 105.55(5) . . . . no
P3 Cu5 Cl3 Cu6 -23.22(5) . . . . no
N5 Cu5 Cl3 Cu6 108.12(14) . . . . no
N5 Cu5 Cl1 Cu4 -125.47(13) . . . . no
P3 Cu5 Cl1 Cu4 0.97(5) . . . . no
Cl3 Cu5 Cl1 Cu4 123.43(4) . . . . no
Cl1 Cu5 P3 Cu6 138.34(5) . . . . no
Cl4 Cu6 P3 Cu5 -140.04(5) . . . . no
N6 Cu6 Cl3 Cu7 -166.89(15) . . . . no
Cl4 Cu6 P3 C11 100.41(17) . . . . no
N6 Cu6 P3 C11 -34.2(2) . . . . no
P3 Cu6 Cl3 Cu5 21.13(4) . . . . no
N6 Cu6 Cl3 Cu5 -100.91(14) . . . . no
Cl4 Cu6 P3 Cu4 -88.10(7) . . . . no
P3 Cu6 Cl3 Cu7 -44.85(7) . . . . no
Cl3 Cu6 P3 Cu4 30.37(7) . . . . no
Cl3 Cu6 P3 P2 101.38(6) . . . . no
Cl4 Cu6 P3 P2 -17.09(7) . . . . no
Cl4 Cu6 Cl3 Cu5 138.58(5) . . . . no
Cl3 Cu6 P3 Cu5 -21.57(5) . . . . no
Cl3 Cu6 Cl4 Cu2 -86.19(5) . . . . no
N6 Cu6 P3 Cu4 137.26(14) . . . . no
N6 Cu6 P3 Cu5 85.32(14) . . . . no
Cl3 Cu6 P3 C11 -141.12(16) . . . . no
P3 Cu6 Cl4 Cu2 30.01(6) . . . . no
Cl4 Cu6 Cl3 Cu7 72.60(7) . . . . no
N6 Cu6 Cl4 Cu2 165.89(14) . . . . no
N6 Cu6 P3 P2 -151.73(14) . . . . no
N7 Cu7 Cl1 Cu8 100.55(14) . . . . no
P5 Cu7 Cl3 Cu5 -95.29(6) . . . . no
P5 Cu7 Cl1 Cu5 109.32(5) . . . . no
N7 Cu7 Cl1 Cu5 -123.96(14) . . . . no
P5 Cu7 Cl1 Cu8 -26.17(5) . . . . no
Cl3 Cu7 Cl1 Cu8 -146.67(4) . . . . no
N7 Cu7 Cl3 Cu5 111.68(15) . . . . no
Cl1 Cu7 Cl3 Cu5 10.76(4) . . . . no
Cl3 Cu7 Cl1 Cu5 -11.17(4) . . . . no
P5 Cu7 Cl3 Cu6 -42.37(8) . . . . no
N7 Cu7 Cl3 Cu6 164.59(15) . . . . no
N7 Cu7 Cl1 Cu4 168.05(14) . . . . no
Cl3 Cu7 P5 Cu8 125.84(5) . . . . no
N7 Cu7 P5 Cu8 -84.18(17) . . . . no
N7 Cu7 P5 P6 172.32(17) . . . . no
Cl1 Cu7 Cl3 Cu6 63.68(6) . . . . no
Cl3 Cu7 Cl1 Cu4 -79.17(5) . . . . no
P5 Cu7 Cl1 Cu4 41.33(6) . . . . no
Cl1 Cu7 P5 Cu8 25.41(4) . . . . no
Cl1 Cu7 P5 C21 136.7(2) . . . . no
Cl3 Cu7 P5 C21 -122.9(2) . . . . no
N7 Cu7 P5 C21 27.1(3) . . . . no
Cl1 Cu7 P5 P6 -78.09(9) . . . . no
Cl3 Cu7 P5 P6 22.34(11) . . . . no
P5 Cu8 Cl2 Cu4 94.71(5) . . . . no
N8 Cu8 P5 C21 -23.9(2) . . . . no
Cl1 Cu8 P5 C21 -151.11(14) . . . . no
N8 Cu8 Cl2 Cu4 -129.95(15) . . . . no
N8 Cu8 Cl2 Cu3 156.80(15) . . . . no
N8 Cu8 P5 P6 -140.25(15) . . . . no
Cl2 Cu8 P5 P6 -13.64(8) . . . . no
Cl2 Cu8 Cl1 Cu5 90.48(6) . . . . no
N8 Cu8 Cl1 Cu5 -159.95(13) . . . . no
Cl2 Cu8 Cl1 Cu7 141.19(4) . . . . no
Cl2 Cu8 P5 C21 102.67(15) . . . . no
P5 Cu8 Cl1 Cu7 27.55(4) . . . . no
Cl1 Cu8 Cl2 Cu4 -23.72(4) . . . . no
P5 Cu8 Cl2 Cu3 21.46(6) . . . . no
P5 Cu8 Cl1 Cu4 -89.06(5) . . . . no
P5 Cu8 Cl1 Cu5 -23.17(7) . . . . no
Cl2 Cu8 Cl1 Cu4 24.58(4) . . . . no
Cl1 Cu8 Cl2 Cu3 -96.98(5) . . . . no
N8 Cu8 Cl1 Cu4 134.15(13) . . . . no
N8 Cu8 Cl1 Cu7 -109.24(13) . . . . no
Cl1 Cu8 P5 Cu7 -32.28(5) . . . . no
Cl2 Cu8 P5 Cu7 -138.50(5) . . . . no
N8 Cu8 P5 Cu7 94.90(15) . . . . no
Cl1 Cu8 P5 P6 92.58(7) . . . . no
Cl6 Cu9 P4 C31 132.3(2) . . . . no
Cl7 Cu9 P4 C31 -38.3(2) . . . . no
Cl6 Cu9 Cl7 Cu10 5.37(5) . . . . no
Cl7 Cu9 Cl6 Cu10 -5.86(6) . . . . no
P4 Cu9 Cl6 Cu10 -179.43(6) . . . . no
Cl7 Cu9 P4 C21 161.1(2) . . . . no
P4 Cu9 Cl7 Cu10 177.32(7) . . . . no
Cl6 Cu9 P4 C21 -28.3(2) . . . . no
Cl6 Cu10 Cl7 Cu9 -5.44(5) . . . . no
Cl7 Cu10 Cl6 Cu9 5.28(5) . . . . no
Cl8 Cu10 Cl6 Cu9 -169.58(10) . . . . no
Cl8 Cu10 Cl7 Cu9 170.60(8) . . . . no
C11 P1 C1 C2 173.3(4) . . . . no
Cu1 P1 C1 C2 -8.7(5) . . . . no
C1 P1 C11 P3 1.3(3) . . . . no
Cu1 P1 C11 C12 12.5(5) . . . . no
C11 P1 C1 P2 -0.8(3) . . . . no
C1 P1 C11 C12 -169.7(4) . . . . no
Cu1 P1 C1 P2 177.22(16) . . . . no
Cu1 P1 C11 P3 -176.51(14) . . . . no
Cu3 P2 P3 Cu5 5.86(12) . . . . no
Cu2 P2 C1 C2 -58.1(4) . . . . no
P3 P2 C1 P1 0.1(3) . . . . no
P3 P2 C1 C2 -174.3(3) . . . . no
Cu2 P2 C1 P1 116.3(2) . . . . no
Cu3 P2 C1 P1 -158.97(18) . . . . no
Cu4 P2 C1 P1 -68.6(3) . . . . no
Cu2 P2 P3 Cu4 116.40(5) . . . . no
Cu3 P2 C1 C2 26.7(4) . . . . no
Cu4 P2 C1 C2 117.1(3) . . . . no
C1 P2 P3 C11 0.6(2) . . . . no
Cu3 P2 P3 Cu4 48.19(7) . . . . no
C1 P2 P3 Cu5 -150.92(17) . . . . no
Cu3 P2 P3 Cu6 -73.06(9) . . . . no
Cu3 P2 P3 C11 157.38(17) . . . . no
Cu2 P2 P3 Cu5 74.07(8) . . . . no
Cu2 P2 P3 Cu6 -4.85(7) . . . . no
Cu2 P2 P3 C11 -134.41(16) . . . . no
C1 P2 P3 Cu6 130.16(16) . . . . no
Cu4 P2 P3 Cu5 -42.32(7) . . . . no
C1 P2 P3 Cu4 -108.60(16) . . . . no
Cu4 P2 P3 C11 109.19(16) . . . . no
Cu4 P2 P3 Cu6 -121.24(6) . . . . no
Cu6 P3 C11 P1 -124.0(2) . . . . no
P2 P3 C11 P1 -1.2(3) . . . . no
Cu5 P3 C11 C12 -37.5(4) . . . . no
P2 P3 C11 C12 170.4(3) . . . . no
Cu4 P3 C11 C12 -125.1(3) . . . . no
Cu5 P3 C11 P1 150.99(17) . . . . no
Cu4 P3 C11 P1 63.4(3) . . . . no
Cu6 P3 C11 C12 47.6(4) . . . . no
C21 P4 C31 C32 174.6(4) . . . . no
Cu9 P4 C31 P6 -168.26(16) . . . . no
C31 P4 C21 C22 -174.4(4) . . . . no
C31 P4 C21 P5 3.1(3) . . . . no
Cu9 P4 C21 C22 -10.8(5) . . . . no
Cu9 P4 C21 P5 166.68(15) . . . . no
Cu9 P4 C31 C32 9.8(5) . . . . no
C21 P4 C31 P6 -3.4(3) . . . . no
C21 P5 P6 C31 -0.4(2) . . . . no
C21 P5 P6 Cu3 -127.35(16) . . . . no
Cu8 P5 P6 Cu2 -73.68(9) . . . . no
Cu8 P5 P6 Cu3 -1.32(8) . . . . no
P6 P5 C21 C22 175.9(3) . . . . no
Cu8 P5 C21 C22 53.8(4) . . . . no
Cu8 P5 P6 C31 125.65(16) . . . . no
Cu7 P5 P6 C31 -151.44(17) . . . . no
Cu7 P5 C21 P4 151.23(17) . . . . no
Cu8 P5 C21 P4 -123.8(2) . . . . no
P6 P5 C21 P4 -1.7(3) . . . . no
C21 P5 P6 Cu2 160.29(16) . . . . no
Cu7 P5 P6 Cu2 9.24(13) . . . . no
Cu7 P5 P6 Cu3 81.60(9) . . . . no
Cu7 P5 C21 C22 -31.2(4) . . . . no
Cu3 P6 C31 C32 -59.2(4) . . . . no
Cu2 P6 C31 P4 -159.43(17) . . . . no
Cu3 P6 C31 P4 118.8(2) . . . . no
P5 P6 C31 C32 -175.6(3) . . . . no
Cu2 P6 C31 C32 22.6(5) . . . . no
P5 P6 C31 P4 2.4(3) . . . . no
P2 C1 C2 C7 -81.6(5) . . . . no
P1 C1 C2 C3 -77.3(5) . . . . no
P2 C1 C2 C3 96.8(5) . . . . no
P1 C1 C2 C7 104.4(5) . . . . no
C1 C2 C3 C4 -176.2(4) . . . . no
C1 C2 C3 C8 4.3(7) . . . . no
C7 C2 C3 C4 2.1(7) . . . . no
C1 C2 C7 C6 176.3(4) . . . . no
C1 C2 C7 C10 -4.0(7) . . . . no
C3 C2 C7 C6 -2.0(7) . . . . no
C3 C2 C7 C10 177.6(5) . . . . no
C7 C2 C3 C8 -177.3(5) . . . . no
C2 C3 C4 C5 -1.1(7) . . . . no
C8 C3 C4 C5 178.3(5) . . . . no
C3 C4 C5 C9 -179.3(5) . . . . no
C3 C4 C5 C6 0.0(7) . . . . no
C4 C5 C6 C7 0.1(7) . . . . no
C9 C5 C6 C7 179.5(5) . . . . no
C5 C6 C7 C10 -178.8(5) . . . . no
C5 C6 C7 C2 0.9(7) . . . . no
P3 C11 C12 C13 89.5(5) . . . . no
P3 C11 C12 C17 -86.1(4) . . . . no
P1 C11 C12 C17 84.8(5) . . . . no
P1 C11 C12 C13 -99.5(4) . . . . no
C17 C12 C13 C18 -175.7(4) . . . . no
C11 C12 C17 C16 171.3(4) . . . . no
C11 C12 C13 C14 -171.5(4) . . . . no
C11 C12 C13 C18 8.6(6) . . . . no
C11 C12 C17 C20 -8.3(6) . . . . no
C17 C12 C13 C14 4.2(6) . . . . no
C13 C12 C17 C16 -4.5(6) . . . . no
C13 C12 C17 C20 175.9(4) . . . . no
C12 C13 C14 C15 0.2(7) . . . . no
C18 C13 C14 C15 -180.0(5) . . . . no
C13 C14 C15 C19 174.2(5) . . . . no
C13 C14 C15 C16 -4.1(7) . . . . no
C19 C15 C16 C17 -174.5(5) . . . . no
C14 C15 C16 C17 3.8(8) . . . . no
C15 C16 C17 C12 0.4(7) . . . . no
C15 C16 C17 C20 -180.0(5) . . . . no
P4 C21 C22 C27 -101.0(5) . . . . no
P4 C21 C22 C23 83.0(5) . . . . no
P5 C21 C22 C23 -94.4(5) . . . . no
P5 C21 C22 C27 81.6(5) . . . . no
C21 C22 C23 C24 174.3(4) . . . . no
C27 C22 C23 C28 177.8(5) . . . . no
C21 C22 C27 C26 -174.4(5) . . . . no
C21 C22 C27 C30 6.2(7) . . . . no
C23 C22 C27 C26 1.6(7) . . . . no
C23 C22 C27 C30 -177.8(5) . . . . no
C21 C22 C23 C28 -6.2(7) . . . . no
C27 C22 C23 C24 -1.7(7) . . . . no
C28 C23 C24 C25 179.9(5) . . . . no
C22 C23 C24 C25 -0.6(7) . . . . no
C23 C24 C25 C26 2.9(8) . . . . no
C23 C24 C25 C29 -177.8(5) . . . . no
C24 C25 C26 C27 -3.1(9) . . . . no
C29 C25 C26 C27 177.6(6) . . . . no
C25 C26 C27 C22 0.9(8) . . . . no
C25 C26 C27 C30 -179.7(5) . . . . no
P4 C31 C32 C33 108.9(5) . . . . no
P4 C31 C32 C37 -72.9(5) . . . . no
P6 C31 C32 C33 -73.1(5) . . . . no
P6 C31 C32 C37 105.0(5) . . . . no
C31 C32 C33 C34 177.7(4) . . . . no
C31 C32 C33 C38 -5.7(7) . . . . no
C37 C32 C33 C34 -0.5(7) . . . . no
C37 C32 C33 C38 176.2(5) . . . . no
C31 C32 C37 C36 -179.1(4) . . . . no
C31 C32 C37 C40 1.3(7) . . . . no
C33 C32 C37 C36 -1.0(7) . . . . no
C33 C32 C37 C40 179.5(5) . . . . no
C32 C33 C34 C35 1.2(7) . . . . no
C38 C33 C34 C35 -175.5(5) . . . . no
C33 C34 C35 C36 -0.6(7) . . . . no
C33 C34 C35 C39 178.4(5) . . . . no
C34 C35 C36 C37 -0.9(7) . . . . no
C39 C35 C36 C37 -179.9(5) . . . . no
C35 C36 C37 C32 1.7(7) . . . . no
C35 C36 C37 C40 -178.7(5) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu1 C3 4.194(5) . . no
Cu1 C8 4.218(6) . . no
Cu2 N3 3.635(4) . . no
Cu2 C33 3.966(5) . . no
Cu2 C38 3.773(6) . . no
Cu3 N2 3.528(5) . . no
Cu3 C7 3.976(5) . . no
Cu3 C10 3.895(6) . . no
Cu4 C10 3.979(5) . . no
Cu4 P1 4.0712(14) . . no
Cu5 N6 3.550(5) . . no
Cu5 C13 4.121(5) . . no
Cu5 C56 3.961(6) . 2_665 no
Cu5 C18 4.179(6) . . no
Cu6 C58 4.185(8) . . no
Cu6 C17 3.950(5) . . no
Cu6 C20 3.789(5) . . no
Cu6 N5 3.804(4) . . no
Cu7 C27 3.933(5) . . no
Cu7 C30 3.850(6) . . no
Cu7 N8 3.827(5) . . no
Cu8 C28 3.895(6) . . no
Cu8 N7 3.627(4) . . no
Cu8 C23 4.022(5) . . no
Cu8 C54 4.195(6) . 2_665 no
Cu9 C40 3.709(6) . . no
Cu9 C26 3.670(5) . 2_765 no
Cu9 C29 3.966(6) . 2_765 no
Cu9 C37 3.876(4) . . no
Cu9 C28 4.157(6) . . no
Cu10 C52 3.977(6) . 1_645 no
Cu10 C54 3.568(6) . 2_765 no
Cu10 C53 4.035(6) . 2_765 no
Cu10 C39 3.429(6) . 2_766 no
Cu1 H48C 3.5300 . . no
Cu1 H8A 3.4600 . . no
Cu1 H62A 3.7200 . . no
Cu2 H38A 2.9100 . . no
Cu2 H8B 3.5800 . . no
Cu3 H10B 3.0600 . . no
Cu3 H40A 3.5300 . . no
Cu4 H54C 3.6600 . 2_665 no
Cu4 H18C 3.5800 . . no
Cu4 H10B 3.2500 . . no
Cu5 H56A 3.4700 . 2_665 no
Cu5 H18C 3.4000 . . no
Cu5 H56B 3.5300 . 2_665 no
Cu6 H20B 2.9500 . . no
Cu6 H58C 3.3900 . . no
Cu7 H60B 3.6400 . 2_666 no
Cu7 H30C 3.0200 . . no
Cu7 H56B 3.4500 . 2_665 no
Cu8 H54C 3.3900 . 2_665 no
Cu8 H28B 3.0500 . . no
Cu9 H40C 2.8800 . . no
Cu9 H28C 3.3500 . . no
Cu9 H26 2.7500 . 2_765 no
Cu9 H29C 3.0800 . 2_765 no
Cu9 H39C 3.4800 . 2_766 no
Cu10 H16 3.5200 . 1_645 no
Cu10 H20A 3.5100 . 1_645 no
Cu10 H52A 3.0100 . 1_645 no
Cu10 H39A 2.6400 . 2_766 no
Cu10 H39C 3.3600 . 2_766 no
Cu10 H54A 3.1400 . 2_765 no
Cu10 H54B 3.2200 . 2_765 no
Cl1 Cl2 3.6065(15) . . no
Cl1 N8 3.475(5) . . no
Cl1 C54 3.631(6) . 2_665 no
Cl1 C56 3.488(6) . 2_665 no
Cl2 P2 3.7241(16) . . no
Cl2 Cl1 3.6065(15) . . no
Cl3 N6 3.445(5) . . no
Cl4 N2 3.426(4) . . no
Cl4 P3 3.7498(16) . . no
Cl5 N1 3.444(5) . . no
Cl5 C62 3.639(7) . . no
Cl5 N1 3.487(5) . 2_576 no
Cl6 Cl7 3.4776(18) . . no
Cl7 C48 3.369(6) . 1_655 no
Cl7 C47 3.376(5) . 1_655 no
Cl7 Cl6 3.4776(18) . . no
Cl8 C58 3.598(9) . 1_645 no
Cl8 C44 3.588(8) . 2_766 no
Cl1 H56A 2.9700 . 2_665 no
Cl1 H54C 2.6600 . 2_665 no
Cl2 H10B 3.0400 . . no
Cl2 H46A 2.9000 . 2_666 no
Cl2 H9C 2.9400 . 2_666 no
Cl3 H60B 3.1400 . 2_666 no
Cl3 H52C 2.9700 . 2_675 no
Cl4 H60A 2.8700 . 2_666 no
Cl4 H58C 3.0900 . . no
Cl5 H62A 2.9300 . . no
Cl5 H38C 2.9800 . 2_676 no
Cl5 H34 2.8400 . 2_676 no
Cl6 H19B 2.8400 . 1_645 no
Cl6 H28C 2.8700 . . no
Cl6 H42B 2.9000 . 2_666 no
Cl6 H16 2.8500 . 1_645 no
Cl6 H30A 2.8700 . 2_765 no
Cl7 H46C 3.1100 . 2_766 no
Cl7 H48B 3.0700 . 1_655 no
Cl7 H36 3.1400 . 2_766 no
Cl7 H54A 2.9500 . 2_765 no
Cl8 H52A 3.0300 . 1_645 no
Cl8 H9B 2.7900 . 2_766 no
Cl8 H44B 2.7400 . 2_766 no
Cl8 H46B 2.9300 . 2_766 no
Cl8 H54B 3.0000 . 2_765 no
P1 Cu4 4.0712(14) . . no
P1 N1 3.454(5) . . no
P1 C8 3.545(6) . . no
P1 C20 3.611(5) . . no
P2 C10 3.650(5) . . no
P2 C11 2.968(5) . . no
P2 Cu5 3.8893(13) . . no
P2 Cu6 3.6407(13) . . no
P2 Cl2 3.7241(16) . . no
P2 P6 3.7648(16) . . no
P2 N2 3.535(5) . . no
P3 Cu2 3.5345(13) . . no
P3 Cu3 4.0334(13) . . no
P3 Cl4 3.7498(16) . . no
P3 C1 2.955(4) . . no
P4 C40 3.465(5) . . no
P4 C28 3.600(5) . . no
P5 C30 3.695(6) . . no
P5 Cu3 3.5900(13) . . no
P6 C38 3.553(6) . . no
P6 P2 3.7648(16) . . no
P6 Cu8 3.6222(14) . . no
P1 H20C 3.1900 . . no
P1 H8A 3.1100 . . no
P2 H10B 3.1600 . . no
P3 H20B 3.1100 . . no
P4 H40C 3.0400 . . no
P4 H28C 3.1800 . . no
P6 H38A 3.1000 . . no
N1 Cl5 3.444(5) . . no
N1 P1 3.454(5) . . no
N1 Cl5 3.487(5) . 2_576 no
N2 Cu3 3.528(5) . . no
N2 Cl4 3.426(4) . . no
N2 P2 3.535(5) . . no
N2 C33 3.442(7) . . no
N3 Cu2 3.635(4) . . no
N5 C56 3.309(7) . 2_665 no
N5 Cu6 3.804(4) . . no
N5 C13 3.431(6) . . no
N6 C17 3.421(6) . . no
N6 Cu5 3.550(5) . . no
N6 Cl3 3.445(5) . . no
N6 C58 3.416(10) . . no
N7 Cu8 3.627(4) . . no
N8 C28 3.375(8) . . no
N8 Cl1 3.475(5) . . no
N8 Cu7 3.827(5) . . no
N9 C52 3.315(9) . 2_675 no
N9 C60 3.210(10) . 2_666 no
N9 C50 3.406(11) . 2_675 no
N9 C51 3.282(9) . 2_675 no
N9 C49 3.236(10) . 2_675 no
N9 C59 3.191(10) . 2_666 no
N11 C9 3.418(9) . . no
N2 H8B 2.9200 . . no
N3 H40A 2.9400 . . no
N4 H10C 2.9500 . . no
N4 H18C 2.9000 . . no
N5 H56A 2.7500 . 2_665 no
N6 H58C 2.8100 . . no
N7 H56B 2.9100 . 2_665 no
N8 H28B 2.8000 . . no
N9 H60B 2.8300 . 2_666 no
N10 H50C 2.7900 . 2_566 no
N10 H19A 2.9000 . 1_546 no
N10 H50B 2.7800 . 1_546 no
N10 H18A 2.8000 . 2_566 no
N10 H29B 2.8800 . 1_456 no
N11 H9A 2.5800 . . no
N11 H56C 2.7800 . 2_666 no
N11 H58B 2.8600 . 2_676 no
N11 H19C 2.5800 . 2_576 no
C3 Cu1 4.194(5) . . no
C4 C61 3.484(8) . . no
C6 C45 3.497(7) . . no
C7 Cu3 3.976(5) . . no
C8 C43 3.491(9) . . no
C8 Cu1 4.218(6) . . no
C8 P1 3.545(6) . . no
C9 N11 3.418(9) . . no
C9 C55 3.555(8) . 2_666 no
C10 Cu4 3.979(5) . . no
C10 Cu3 3.895(6) . . no
C10 C47 3.517(8) . . no
C10 P2 3.650(5) . . no
C13 C49 3.454(6) . . no
C13 Cu5 4.121(5) . . no
C13 N5 3.431(6) . . no
C14 C49 3.372(7) . . no
C14 C61 3.557(8) . 2_576 no
C14 C50 3.413(8) . . no
C16 C51 3.431(8) . . no
C17 N6 3.421(6) . . no
C17 Cu6 3.950(5) . . no
C17 C51 3.570(7) . . no
C18 Cu5 4.179(6) . . no
C18 C47 3.437(7) . . no
C20 Cu6 3.789(5) . . no
C20 P1 3.611(5) . . no
C20 C44 3.305(11) . 2_676 no
C23 C55 3.567(7) . . no
C23 Cu8 4.022(5) . . no
C26 Cu9 3.670(5) . 2_765 no
C27 Cu7 3.933(5) . . no
C28 P4 3.600(5) . . no
C28 Cu9 4.157(6) . . no
C28 N8 3.375(8) . . no
C28 C42 3.361(8) . 2_666 no
C28 C55 3.432(8) . . no
C28 Cu8 3.895(6) . . no
C29 Cu9 3.966(6) . 2_765 no
C30 Cu7 3.850(6) . . no
C30 P5 3.695(6) . . no
C33 Cu2 3.966(5) . . no
C33 N2 3.442(7) . . no
C33 C48 3.451(8) . 1_655 no
C34 C48 3.240(8) . 1_655 no
C37 Cu9 3.876(4) . . no
C38 P6 3.553(6) . . no
C38 C62 3.598(8) . 2_676 no
C38 Cu2 3.773(6) . . no
C39 Cu10 3.429(6) . 2_766 no
C40 Cu9 3.709(6) . . no
C40 P4 3.465(5) . . no
C42 C28 3.361(8) . 2_666 no
C43 C8 3.491(9) . . no
C44 Cl8 3.588(8) . 2_766 no
C44 C20 3.305(11) . 2_676 no
C45 C6 3.497(7) . . no
C47 Cl7 3.376(5) . 1_455 no
C47 C10 3.517(8) . . no
C47 C18 3.437(7) . . no
C48 Cl7 3.369(6) . 1_455 no
C48 C33 3.451(8) . 1_455 no
C48 C34 3.240(8) . 1_455 no
C49 C14 3.372(7) . . no
C49 N9 3.236(10) . 2_675 no
C49 C56 3.521(8) . 2_665 no
C49 C13 3.454(6) . . no
C50 N9 3.406(11) . 2_675 no
C50 C14 3.413(8) . . no
C51 C16 3.431(8) . . no
C51 N9 3.282(9) . 2_675 no
C51 C17 3.570(7) . . no
C51 C58 3.464(11) . . no
C52 N9 3.315(9) . 2_675 no
C52 Cu10 3.977(6) . 1_465 no
C53 C55 3.516(8) . 2_665 no
C53 Cu10 4.035(6) . 2_765 no
C54 Cu8 4.195(6) . 2_665 no
C54 Cl1 3.631(6) . 2_665 no
C54 Cu10 3.568(6) . 2_765 no
C55 C53 3.516(8) . 2_665 no
C55 C9 3.555(8) . 2_666 no
C55 C23 3.567(7) . . no
C55 C28 3.432(8) . . no
C56 Cu5 3.961(6) . 2_665 no
C56 Cl1 3.488(6) . 2_665 no
C56 C49 3.521(8) . 2_665 no
C56 N5 3.309(7) . 2_665 no
C58 C51 3.464(11) . . no
C58 N6 3.416(10) . . no
C58 Cu6 4.185(8) . . no
C58 Cl8 3.598(9) . 1_465 no
C59 N9 3.191(10) . 2_666 no
C60 N9 3.210(10) . 2_666 no
C61 C4 3.484(8) . . no
C61 C14 3.557(8) . 2_576 no
C62 Cl5 3.639(7) . . no
C62 C38 3.598(8) . 2_676 no
C1 H10B 2.9500 . . no
C1 H8B 2.7600 . . no
C1 H10C 2.8000 . . no
C1 H8A 3.0200 . . no
C11 H20B 2.7200 . . no
C11 H20C 2.9900 . . no
C11 H18C 2.7900 . . no
C11 H18B 3.0300 . . no
C14 H50B 3.0600 . . no
C16 H42B 3.0700 . 2_576 no
C20 H44A 2.5500 . 2_676 no
C21 H28C 3.0000 . . no
C21 H30B 2.8300 . . no
C21 H30C 2.9600 . . no
C21 H28B 2.7200 . . no
C25 H30B 3.0500 . 2_765 no
C28 H42C 3.0000 . 2_666 no
C31 H40C 3.0400 . . no
C31 H40A 2.7400 . . no
C31 H38A 3.0200 . . no
C31 H38B 2.8000 . . no
C33 H48B 2.8600 . 1_655 no
C34 H48C 2.9900 . 1_655 no
C34 H48B 3.0400 . 1_655 no
C36 H46C 3.0900 . . no
C41 H39B 2.9400 . 1_455 no
C42 H28C 2.8100 . 2_666 no
C43 H8B 3.0400 . . no
C44 H20A 3.0500 . 2_676 no
C47 H18C 2.9600 . . no
C47 H10C 2.7500 . . no
C47 H18B 3.0100 . . no
C48 H18B 2.9800 . . no
C49 H56A 3.0200 . 2_665 no
C51 H58C 3.0800 . . no
C51 H58A 3.0000 . . no
C59 H29B 3.0700 . 1_456 no
C60 H38B 3.0900 . 2_666 no
C61 H19C 3.1000 . 2_576 no
C62 H38C 2.9700 . 2_676 no
H4 H8C 2.3100 . . no
H4 H9B 2.5600 . . no
H6 H10A 2.3000 . . no
H6 H9C 2.3700 . . no
H8A P1 3.1100 . . no
H8A C1 3.0200 . . no
H8A Cu1 3.4600 . . no
H8B Cu2 3.5800 . . no
H8B N2 2.9200 . . no
H8B C1 2.7600 . . no
H8B C43 3.0400 . . no
H8C H4 2.3100 . . no
H9A N11 2.5800 . . no
H9A H56C 2.4800 . 2_666 no
H9B Cl8 2.7900 . 2_766 no
H9B H58B 2.5900 . 2_676 no
H9B H4 2.5600 . . no
H9C Cl2 2.9400 . 2_666 no
H9C H6 2.3700 . . no
H10A H6 2.3000 . . no
H10B P2 3.1600 . . no
H10B Cu3 3.0600 . . no
H10B Cl2 3.0400 . . no
H10B Cu4 3.2500 . . no
H10B C1 2.9500 . . no
H10C N4 2.9500 . . no
H10C C1 2.8000 . . no
H10C C47 2.7500 . . no
H14 H19C 2.6000 . . no
H14 H18A 2.3100 . . no
H16 Cu10 3.5200 . 1_465 no
H16 H20A 2.2800 . . no
H16 Cl6 2.8500 . 1_465 no
H16 H19B 2.3600 . . no
H18A H14 2.3100 . . no
H18A N10 2.8000 . 2_566 no
H18B C11 3.0300 . . no
H18B C47 3.0100 . . no
H18B C48 2.9800 . . no
H18B H48C 2.5300 . . no
H18C C11 2.7900 . . no
H18C C47 2.9600 . . no
H18C N4 2.9000 . . no
H18C Cu5 3.4000 . . no
H18C Cu4 3.5800 . . no
H19A N10 2.9000 . 1_564 no
H19A H50B 2.4400 . . no
H19B H16 2.3600 . . no
H19B Cl6 2.8400 . 1_465 no
H19C C61 3.1000 . 2_576 no
H19C N11 2.5800 . 2_576 no
H19C H14 2.6000 . . no
H20A H16 2.2800 . . no
H20A Cu10 3.5100 . 1_465 no
H20A C44 3.0500 . 2_676 no
H20A H44A 2.3700 . 2_676 no
H20B Cu6 2.9500 . . no
H20B H44A 2.5600 . 2_676 no
H20B C11 2.7200 . . no
H20B P3 3.1100 . . no
H20C P1 3.1900 . . no
H20C C11 2.9900 . . no
H20C H44A 2.3000 . 2_676 no
H24 H28A 2.3300 . . no
H26 Cu9 2.7500 . 2_765 no
H26 H30A 2.2800 . . no
H26 H29C 2.3800 . . no
H28A H24 2.3300 . . no
H28A H42C 2.5600 . 2_666 no
H28B Cu8 3.0500 . . no
H28B N8 2.8000 . . no
H28B C21 2.7200 . . no
H28C C42 2.8100 . 2_666 no
H28C Cu9 3.3500 . . no
H28C C21 3.0000 . . no
H28C P4 3.1800 . . no
H28C H42B 2.5600 . 2_666 no
H28C Cl6 2.8700 . . no
H29B N10 2.8800 . 1_654 no
H29B C59 3.0700 . 1_654 no
H29C H26 2.3800 . . no
H29C Cu9 3.0800 . 2_765 no
H30A Cl6 2.8700 . 2_765 no
H30A H26 2.2800 . . no
H30B C21 2.8300 . . no
H30B C25 3.0500 . 2_765 no
H30C C21 2.9600 . . no
H30C Cu7 3.0200 . . no
H34 H39B 2.4100 . . no
H34 Cl5 2.8400 . 2_676 no
H34 H38C 2.3000 . . no
H36 Cl7 3.1400 . 2_766 no
H36 H40B 2.3200 . . no
H36 H39C 2.4700 . . no
H38A Cu2 2.9100 . . no
H38A P6 3.1000 . . no
H38A C31 3.0200 . . no
H38B C60 3.0900 . 2_666 no
H38B C31 2.8000 . . no
H38C Cl5 2.9800 . 2_676 no
H38C C62 2.9800 . 2_676 no
H38C H34 2.3000 . . no
H39A Cu10 2.6400 . 2_766 no
H39B C41 2.9400 . 1_655 no
H39B H34 2.4100 . . no
H39C H40C 2.5000 . 2_766 no
H39C Cu10 3.3600 . 2_766 no
H39C Cu9 3.4800 . 2_766 no
H39C H36 2.4700 . . no
H40A N3 2.9400 . . no
H40A C31 2.7400 . . no
H40A Cu3 3.5300 . . no
H40B H36 2.3200 . . no
H40C P4 3.0400 . . no
H40C C31 3.0400 . . no
H40C Cu9 2.8800 . . no
H40C H39C 2.5000 . 2_766 no
H42B C16 3.0700 . 2_576 no
H42B Cl6 2.9000 . 2_666 no
H42B H28C 2.5600 . 2_666 no
H42C C28 3.0000 . 2_666 no
H42C H28A 2.5600 . 2_666 no
H44A H20C 2.3000 . 2_676 no
H44A H20B 2.5600 . 2_676 no
H44A C20 2.5500 . 2_676 no
H44A H20A 2.3700 . 2_676 no
H44B Cl8 2.7400 . 2_766 no
H46A Cl2 2.9000 . 2_666 no
H46B Cl8 2.9300 . 2_766 no
H46C Cl7 3.1100 . 2_766 no
H46C C36 3.0900 . . no
H48B C33 2.8600 . 1_455 no
H48B C34 3.0400 . 1_455 no
H48B Cl7 3.0700 . 1_455 no
H48C Cu1 3.5300 . . no
H48C C34 2.9900 . 1_455 no
H48C H18B 2.5300 . . no
H50A N11 2.5100 . 1_554 no
H50B N10 2.7800 . 1_564 no
H50B C14 3.0600 . . no
H50B H19A 2.4400 . . no
H50C N10 2.7900 . 2_566 no
H52A Cu10 3.0100 . 1_465 no
H52A Cl8 3.0300 . 1_465 no
H52C Cl3 2.9700 . 2_675 no
H52C H60B 2.6000 . 1_564 no
H54A Cu10 3.1400 . 2_765 no
H54A Cl7 2.9500 . 2_765 no
H54B Cl8 3.0000 . 2_765 no
H54B Cu10 3.2200 . 2_765 no
H54C Cu4 3.6600 . 2_665 no
H54C Cl1 2.6600 . 2_665 no
H54C Cu8 3.3900 . 2_665 no
H56A Cu5 3.4700 . 2_665 no
H56A C49 3.0200 . 2_665 no
H56A N5 2.7500 . 2_665 no
H56A Cl1 2.9700 . 2_665 no
H56B Cu5 3.5300 . 2_665 no
H56B Cu7 3.4500 . 2_665 no
H56B N7 2.9100 . 2_665 no
H56C H9A 2.4800 . 2_666 no
H56C N11 2.7800 . 2_666 no
H58A C51 3.0000 . . no
H58B N11 2.8600 . 2_676 no
H58B H9B 2.5900 . 2_676 no
H58C N6 2.8100 . . no
H58C Cl4 3.0900 . . no
H58C C51 3.0800 . . no
H58C Cu6 3.3900 . . no
H60A Cl4 2.8700 . 2_666 no
H60B Cu7 3.6400 . 2_666 no
H60B Cl3 3.1400 . 2_666 no
H60B N9 2.8300 . 2_666 no
H60B H52C 2.6000 . 1_546 no
H62A Cu1 3.7200 . . no
H62A Cl5 2.9300 . . 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
C9 H9A N11 0.9800 2.5800 3.418(9) 144.00 . yes
C9 H9B Cl8 0.9800 2.7900 3.742(6) 163.00 2_766 yes
C19 H19C N11 0.9800 2.5800 3.526(9) 161.00 2_576 yes
C44 H44B Cl8 0.9800 2.7400 3.588(8) 145.00 2_766 yes
C50 H50A N11 0.9800 2.5100 3.485(8) 171.00 1_554 yes

#===END
####################################################################### 
# 
# 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_bal
_database_code_depnum_ccdc_archive 'CCDC 1043725'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT308_bal                 
;
PROBLEM: Single Bonded Metal Atom (Unusual !) ...........    
RESPONSE: It is only because of disorder (PART instructions in INS file)
;
_vrf_PLAT413_bal                 
;
PROBLEM: Short Inter XH3 .. XHn     H12C   ..  H32C    ..       1.80 Ang.  
RESPONSE: It appears because of disorder
;
_vrf_PLAT973_bal                 
;
PROBLEM: Check Calcd Positive Residual Density on    Cu1A       2.20 eA-3  
RESPONSE: Cu1 is already disordered over 3 positions and this peak probably
          corresponds to the 4th one with very small occupancy factor
          (<0.1). It was therefore neglegted.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'Cu6 Br4 (P3 C20 H22)2 (MeCN)8.5 (CuBr)3.3333 * MeCN'
_chemical_formula_sum            'C59 H72.50 Br7.33 Cu9.33 N9.50 P6'
_chemical_formula_weight         2279.51

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.3248(7)
_cell_length_b                   16.9395(4)
_cell_length_c                   16.0657(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.218(2)
_cell_angle_gamma                90.00
_cell_volume                     8065.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7562
_cell_measurement_theta_min      2.9710
_cell_measurement_theta_max      74.5590

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1449
_exptl_crystal_size_mid          0.1195
_exptl_crystal_size_min          0.0548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4441
_exptl_absorpt_coefficient_mu    8.324
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_T_max  0.658
_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_source_type              'Supernova micro-focus X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'ω scans'
_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 8.3636
_diffrn_radiation_type           CuK\a
_diffrn_standards_number         0
_diffrn_reflns_number            23524
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         74.28
_reflns_number_total             8030
_reflns_number_gt                6220
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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     
'calc w=1/[σ²(Fo²)+(0.1356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8030
_refine_ls_number_parameters     517
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.971
_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
Cu1A Cu 0.53795(4) 0.40460(6) 0.19713(8) 0.0408(3) Uani 0.70 1 d P . 3
N1A N 0.5645(2) 0.4993(3) 0.1521(4) 0.0390(13) Uani 0.70 1 d P A 3
C15N C 0.5830(2) 0.5471(4) 0.1245(4) 0.0301(12) Uani 0.70 1 d P A 3
C16N C 0.6064(2) 0.6088(4) 0.0870(4) 0.0340(13) Uani 0.70 1 d P A 3
H16A H 0.6154 0.5881 0.0362 0.051 Uiso 0.70 1 calc PR A 3
H16B H 0.6332 0.6257 0.1286 0.051 Uiso 0.70 1 calc PR A 3
H16C H 0.5861 0.6539 0.0712 0.051 Uiso 0.70 1 calc PR A 3
Cu1B Cu 0.5304(2) 0.3917(4) 0.1205(4) 0.0255(11) Uiso 0.10 1 d P . 2
N1B N 0.5250(9) 0.3778(16) -0.0093(16) 0.068(3) Uiso 0.30 1 d P . 2
C13N C 0.5323(7) 0.3820(14) -0.0836(14) 0.047(4) Uiso 0.30 1 d P . 2
C14N C 0.5435(9) 0.3918(16) -0.1643(16) 0.065(6) Uiso 0.30 1 d P . 2
H14A H 0.5276 0.4379 -0.1929 0.098 Uiso 0.30 1 calc PR . 2
H14B H 0.5345 0.3446 -0.1990 0.098 Uiso 0.30 1 calc PR . 2
H14C H 0.5761 0.3996 -0.1567 0.098 Uiso 0.30 1 calc PR . 2
Cu1C Cu 0.51053(13) 0.3274(3) 0.0823(3) 0.0462(9) Uani 0.20 1 d P . 1
N1C N 0.5267(5) 0.3862(10) -0.0373(10) 0.068(3) Uiso 0.50 1 d P . 1
C11N C 0.5161(5) 0.3442(9) -0.1137(11) 0.062(3) Uani 0.50 1 d P . 1
C12N C 0.5091(6) 0.3064(9) -0.1723(11) 0.070(4) Uani 0.50 1 d P . 1
H12A H 0.5288 0.3226 -0.2105 0.105 Uiso 0.50 1 calc PR . 1
H12B H 0.4775 0.3125 -0.2015 0.105 Uiso 0.50 1 calc PR . 1
H12C H 0.5150 0.2509 -0.1562 0.105 Uiso 0.50 1 calc PR . 1
Br1 Br 0.45437(2) 0.41205(4) 0.13927(4) 0.04629(17) Uani 1 1 d . . .
Cu2 Cu 0.57534(3) 0.27210(5) 0.34864(5) 0.0452(2) Uani 1 1 d . . 1
Br2 Br 0.46002(2) 0.20990(3) 0.03618(3) 0.04413(17) Uani 1 1 d . . 1
Cu4A Cu 0.71872(15) 0.1424(3) 0.2055(3) 0.0489(11) Uani 0.25 1 d P . 1
Cu5B Cu 0.6932(3) 0.2063(5) 0.3376(4) 0.0370(13) Uani 0.25 1 d P . 1
Br4A Br 0.76613(8) 0.15598(18) 0.3535(2) 0.0574(7) Uani 0.25 1 d P . 1
Cu1I Cu 0.7500 0.2500 0.0000 0.077(3) Uani 0.17 2 d SP . 1
Br1I Br 0.77052(14) 0.2233(3) 0.1385(3) 0.0653(11) Uani 0.17 1 d P . 1
Cu5A Cu 0.6997(3) 0.2099(5) 0.3137(4) 0.0500(13) Uani 0.33 1 d P . 2
Cu4B Cu 0.71179(5) 0.12771(9) 0.16459(13) 0.0482(3) Uani 0.75 1 d P . 2
N1X N 0.7819(12) 0.180(3) 0.219(3) 0.013(8) Uiso 0.08 1 d P . 2
Br4B Br 0.77158(12) 0.1766(3) 0.2871(3) 0.0719(11) Uani 0.33 1 d P . 2
Br4C Br 0.78185(10) 0.1619(2) 0.2574(3) 0.0588(7) Uani 0.33 1 d P . 2
Br3 Br 0.65771(7) 0.27043(8) 0.42008(8) 0.0560(4) Uani 0.58 1 d P . .
N2 N 0.6411(5) 0.2679(7) 0.4064(8) 0.031(3) Uiso 0.42 1 d P . 3
C21N C 0.6757(5) 0.2512(7) 0.4198(7) 0.023(3) Uiso 0.42 1 d P . 3
C22N C 0.7238(8) 0.2147(14) 0.4450(14) 0.077(5) Uiso 0.42 1 d P . 3
N4A N 0.7120(2) 0.0129(5) 0.1618(5) 0.078(2) Uani 1 1 d . . .
C41N C 0.7076(4) -0.0518(7) 0.1424(8) 0.096(3) Uani 1 1 d . . .
C42N C 0.7013(7) -0.1346(9) 0.1155(14) 0.154(7) Uani 1 1 d . . .
H42A H 0.7231 -0.1484 0.0809 0.232 Uiso 1 1 calc R . .
H42B H 0.6706 -0.1419 0.0818 0.232 Uiso 1 1 calc R . .
H42C H 0.7058 -0.1687 0.1659 0.232 Uiso 1 1 calc R . .
N4B N 0.7238(3) 0.1516(6) 0.0443(6) 0.073(2) Uani 0.75 1 d P . 2
C43N C 0.7272(3) 0.1614(6) -0.0241(7) 0.063(2) Uani 0.75 1 d P . 2
C44N C 0.7314(4) 0.1738(8) -0.1116(7) 0.072(3) Uani 0.75 1 d P . 2
H44A H 0.7257 0.1241 -0.1432 0.107 Uiso 0.75 1 calc PR . 2
H44B H 0.7620 0.1923 -0.1122 0.107 Uiso 0.75 1 calc PR . 2
H44C H 0.7095 0.2135 -0.1384 0.107 Uiso 0.75 1 calc PR . 2
Cu3 Cu 0.48462(2) 0.14037(4) 0.17032(4) 0.03361(18) Uani 1 1 d . . .
N3 N 0.48055(15) 0.0252(3) 0.1465(3) 0.0411(9) Uani 1 1 d . . .
C31N C 0.48005(19) -0.0422(3) 0.1376(3) 0.0406(11) Uani 1 1 d . . .
C32N C 0.4795(2) -0.1267(4) 0.1253(4) 0.0526(14) Uani 1 1 d . . .
H32A H 0.4829 -0.1386 0.0673 0.079 Uiso 1 1 calc R . .
H32B H 0.4508 -0.1482 0.1340 0.079 Uiso 1 1 calc R . .
H32C H 0.5045 -0.1506 0.1663 0.079 Uiso 1 1 calc R . .
P1 P 0.55900(4) 0.17734(7) 0.23361(7) 0.0311(2) Uani 1 1 d . . .
P2 P 0.57279(4) 0.29121(7) 0.19210(8) 0.0338(3) Uani 1 1 d . . .
P3 P 0.64829(4) 0.18029(8) 0.18703(8) 0.0377(3) Uani 1 1 d . . .
C1 C 0.60784(15) 0.1267(3) 0.2229(3) 0.0329(9) Uani 1 1 d . . .
C11 C 0.60985(15) 0.0391(3) 0.2306(3) 0.0342(9) Uani 1 1 d . . .
C12 C 0.62536(16) 0.0018(3) 0.3085(3) 0.0364(10) Uani 1 1 d . . .
C13 C 0.62510(19) -0.0811(3) 0.3111(4) 0.0428(11) Uani 1 1 d . . .
H13 H 0.6350 -0.1068 0.3643 0.051 Uiso 1 1 calc R . .
C14 C 0.6109(2) -0.1268(3) 0.2387(4) 0.0476(12) Uani 1 1 d . . .
C15 C 0.5965(2) -0.0881(4) 0.1621(4) 0.0480(12) Uani 1 1 d . . .
H15 H 0.5866 -0.1185 0.1119 0.058 Uiso 1 1 calc R . .
C16 C 0.59603(18) -0.0060(3) 0.1557(3) 0.0410(11) Uani 1 1 d . . .
C17 C 0.64183(19) 0.0474(3) 0.3886(4) 0.0449(11) Uiso 1 1 d . . .
H17A H 0.6666 0.0822 0.3813 0.067 Uiso 1 1 calc R . .
H17B H 0.6527 0.0107 0.4356 0.067 Uiso 1 1 calc R . .
H17C H 0.6171 0.0792 0.4013 0.067 Uiso 1 1 calc R . .
C18 C 0.6103(3) -0.2155(4) 0.2413(5) 0.0644(17) Uani 1 1 d . . .
H18A H 0.6075 -0.2363 0.1835 0.097 Uiso 1 1 calc R . .
H18B H 0.5845 -0.2332 0.2643 0.097 Uiso 1 1 calc R . .
H18C H 0.6383 -0.2346 0.2777 0.097 Uiso 1 1 calc R . .
C19 C 0.5799(2) 0.0320(4) 0.0699(3) 0.0539(14) Uani 1 1 d . . .
H19A H 0.5664 -0.0082 0.0284 0.081 Uiso 1 1 calc R . .
H19B H 0.6054 0.0566 0.0514 0.081 Uiso 1 1 calc R . .
H19C H 0.5572 0.0723 0.0739 0.081 Uiso 1 1 calc R . .
C2 C 0.62519(17) 0.2738(3) 0.1675(3) 0.0368(10) Uani 1 1 d . . .
C21 C 0.64624(18) 0.3353(3) 0.1227(3) 0.0403(11) Uani 1 1 d . . .
C22 C 0.6440(3) 0.3279(4) 0.0357(5) 0.0611(16) Uani 1 1 d . . .
C23 C 0.6616(3) 0.3855(5) -0.0080(5) 0.077(2) Uani 1 1 d . . .
H23 H 0.6585 0.3805 -0.0678 0.092 Uiso 1 1 calc R . .
C24 C 0.6841(3) 0.4522(4) 0.0341(6) 0.070(2) Uani 1 1 d . . .
C25 C 0.6865(3) 0.4583(5) 0.1210(6) 0.071(2) Uani 1 1 d . . .
H25 H 0.7012 0.5028 0.1507 0.085 Uiso 1 1 calc R . .
C26 C 0.6682(2) 0.4019(4) 0.1657(5) 0.0575(15) Uani 1 1 d . . .
C27 C 0.6212(4) 0.2569(5) -0.0120(5) 0.076(2) Uani 1 1 d . . .
H27A H 0.5911 0.2505 0.0002 0.113 Uiso 1 1 calc R . .
H27B H 0.6392 0.2095 0.0061 0.113 Uiso 1 1 calc R . .
H27C H 0.6185 0.2648 -0.0733 0.113 Uiso 1 1 calc R . .
C28 C 0.7034(4) 0.5151(6) -0.0137(8) 0.097(3) Uani 1 1 d U . .
H28A H 0.7088 0.5631 0.0211 0.146 Uiso 1 1 calc R . .
H28B H 0.6821 0.5266 -0.0672 0.146 Uiso 1 1 calc R . .
H28C H 0.7320 0.4966 -0.0260 0.146 Uiso 1 1 calc R . .
C29 C 0.6711(4) 0.4155(6) 0.2570(5) 0.087(3) Uani 1 1 d . . .
H29A H 0.6879 0.4642 0.2743 0.130 Uiso 1 1 calc R . .
H29B H 0.6867 0.3710 0.2895 0.130 Uiso 1 1 calc R . .
H29C H 0.6406 0.4202 0.2680 0.130 Uiso 1 1 calc R . .


_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 N1A 1.998(6) . ?
Cu1A Br1 2.5111(13) . ?
Cu1A Br1 2.5922(13) 2_655 ?
Cu1A P2 2.2018(15) . ?
N1A C15N 1.128(9) . ?
C15N C16N 1.462(8) . ?
C16N H16A 0.9800 . ?
C16N H16B 0.9800 . ?
C16N H16C 0.9800 . ?
Cu1B N1B 2.07(3) . ?
Cu1B Br1 2.413(6) . ?
Cu1B P2 2.290(6) . ?
N1B C13N 1.26(3) . ?
C13N C14N 1.42(3) . ?
C14N H14A 0.9800 . ?
C14N H14B 0.9800 . ?
C14N H14C 0.9800 . ?
Cu1C N1C 2.306(16) . ?
Cu1C Br1 2.540(5) . ?
Cu1C Br2 2.526(5) . ?
Cu1C P2 2.376(4) . ?
N1C C11N 1.40(2) . ?
C11N C12N 1.12(2) . ?
C12N H12A 0.9800 . ?
C12N H12B 0.9800 . ?
C12N H12C 0.9800 . ?
Br1 Cu1A 2.5921(13) 2_655 ?
Br1 Cu2 2.5582(11) 2_655 ?
Cu2 Br1 2.5582(11) 2_655 ?
Cu2 Br2 2.5542(10) 2_655 ?
Cu2 Br3 2.519(2) . ?
Cu2 Cu3 2.8535(11) 2_655 ?
Cu2 P1 2.4186(14) . ?
Cu2 P2 2.5207(14) . ?
Br2 Cu2 2.5542(10) 2_655 ?
Br2 Cu3 2.4305(8) . ?
Cu4A Cu5B 2.642(8) . ?
Cu4A Br4A 2.516(6) . ?
Cu4A Br1I 2.493(6) . ?
Cu4A N4A 2.298(10) . ?
Cu4A P3 2.189(4) . ?
Cu5B Br4A 2.334(8) . ?
Cu5B Br3 2.166(7) . ?
Cu5B P3 2.551(8) . ?
Cu1I Br1I 2.226(4) . ?
Cu1I Br1I 2.226(4) 7_655 ?
Cu5A Cu4B 2.861(7) . ?
Cu5A Br4B 2.377(8) . ?
Cu5A Br3 2.552(7) . ?
Cu5A P3 2.341(8) . ?
Cu4B N1X 2.30(4) . ?
Cu4B Br4B 2.517(5) . ?
Cu4B Br4C 2.395(3) . ?
Cu4B N4A 1.945(8) . ?
Cu4B N4B 2.080(9) . ?
Cu4B P3 2.2192(18) . ?
N1X Br4B 1.21(4) . ?
N1X Br4C 0.70(5) . ?
Br4B Br4C 0.670(4) . ?
Br3 N2 0.507(13) . ?
Br3 C21N 0.636(12) . ?
Br3 C22N 2.17(2) . ?
N2 C21N 1.063(18) . ?
C21N C22N 1.56(3) . ?
N4A C41N 1.140(14) . ?
C41N C42N 1.468(19) . ?
C42N H42A 0.9800 . ?
C42N H42B 0.9800 . ?
C42N H42C 0.9800 . ?
N4B C43N 1.137(13) . ?
C43N C44N 1.454(14) . ?
C44N H44A 0.9800 . ?
C44N H44B 0.9800 . ?
C44N H44C 0.9800 . ?
Cu3 Cu2 2.8535(11) 2_655 ?
Cu3 Cu3 2.5325(13) 2_655 ?
Cu3 N3 1.987(5) . ?
Cu3 P1 2.3211(12) 2_655 ?
Cu3 P1 2.3543(13) . ?
N3 C31N 1.150(7) . ?
C31N C32N 1.444(8) . ?
C32N H32A 0.9800 . ?
C32N H32B 0.9800 . ?
C32N H32C 0.9800 . ?
P1 Cu3 2.3211(12) 2_655 ?
P1 P2 2.1115(17) . ?
P1 C1 1.752(5) . ?
P2 C2 1.742(5) . ?
P3 C1 1.721(5) . ?
P3 C2 1.734(5) . ?
C1 C11 1.489(7) . ?
C11 C12 1.391(7) . ?
C11 C16 1.412(7) . ?
C12 C13 1.405(8) . ?
C12 C17 1.494(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(8) . ?
C14 C15 1.381(9) . ?
C14 C18 1.503(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(8) . ?
C16 C19 1.507(8) . ?
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 . ?
C2 C21 1.485(7) . ?
C21 C22 1.391(9) . ?
C21 C26 1.413(9) . ?
C22 C23 1.374(11) . ?
C22 C27 1.513(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(14) . ?
C24 C25 1.386(12) . ?
C24 C28 1.502(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(9) . ?
C26 C29 1.468(11) . ?
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 . ?

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 Cu1A Br1 106.18(19) . . ?
N1A Cu1A Br1 111.8(2) . 2_655 ?
N1A Cu1A P2 116.96(18) . . ?
Br1 Cu1A Br1 103.89(4) . 2_655 ?
P2 Cu1A Br1 119.00(6) . . ?
P2 Cu1A Br1 97.98(5) . 2_655 ?
C15N N1A Cu1A 172.3(6) . . ?
N1A C15N C16N 178.8(8) . . ?
N1B Cu1B Br1 105.5(8) . . ?
N1B Cu1B P2 109.7(8) . . ?
P2 Cu1B Br1 119.5(3) . . ?
C13N N1B Cu1B 163(2) . . ?
N1B C13N C14N 175(3) . . ?
C13N C14N H14A 109.5 . . ?
C13N C14N H14B 109.5 . . ?
C13N C14N H14C 109.5 . . ?
H14A C14N H14B 109.5 . . ?
H14A C14N H14C 109.5 . . ?
H14B C14N H14C 109.5 . . ?
N1C Cu1C Br1 109.5(4) . . ?
N1C Cu1C Br2 108.6(4) . . ?
N1C Cu1C P2 117.1(4) . . ?
Br2 Cu1C Br1 98.00(13) . . ?
P2 Cu1C Br1 111.48(17) . . ?
P2 Cu1C Br2 110.57(16) . . ?
C11N N1C Cu1C 117.6(11) . . ?
C12N C11N N1C 175.5(16) . . ?
Cu1A Br1 Cu1A 75.82(4) . 2_655 ?
Cu1A Br1 Cu1C 53.41(10) . . ?
Cu1A Br1 Cu2 105.63(4) . 2_655 ?
Cu1B Br1 Cu1A 28.67(14) . . ?
Cu1B Br1 Cu1A 103.68(14) . 2_655 ?
Cu1B Br1 Cu1C 31.02(18) . . ?
Cu1B Br1 Cu2 103.80(15) . 2_655 ?
Cu1C Br1 Cu1A 114.50(9) . 2_655 ?
Cu1C Br1 Cu2 77.19(10) . 2_655 ?
Cu2 Br1 Cu1A 80.52(3) 2_655 2_655 ?
Br1 Cu2 Cu3 120.41(4) 2_655 2_655 ?
Br2 Cu2 Br1 96.81(3) 2_655 2_655 ?
Br2 Cu2 Cu3 53.07(2) 2_655 2_655 ?
Br3 Cu2 Br1 107.88(5) . 2_655 ?
Br3 Cu2 Br2 101.14(4) . 2_655 ?
Br3 Cu2 Cu3 126.01(5) . 2_655 ?
Br3 Cu2 P2 105.91(5) . . ?
P1 Cu2 Br1 130.89(5) . 2_655 ?
P1 Cu2 Br2 103.32(4) . 2_655 ?
P1 Cu2 Br3 111.33(6) . . ?
P1 Cu2 Cu3 51.44(3) . 2_655 ?
P1 Cu2 P2 50.56(4) . . ?
P2 Cu2 Br1 91.13(4) . 2_655 ?
P2 Cu2 Br2 147.88(5) . 2_655 ?
P2 Cu2 Cu3 96.29(4) . 2_655 ?
Cu1C Br2 Cu2 77.52(10) . 2_655 ?
Cu3 Br2 Cu1C 93.95(8) . . ?
Cu3 Br2 Cu2 69.79(3) . 2_655 ?
Br4A Cu4A Cu5B 53.8(2) . . ?
Br1I Cu4A Cu5B 116.1(3) . . ?
Br1I Cu4A Br4A 94.1(2) . . ?
N4A Cu4A Cu5B 127.9(3) . . ?
N4A Cu4A Br4A 111.8(3) . . ?
N4A Cu4A Br1I 114.6(3) . . ?
P3 Cu4A Cu5B 62.9(2) . . ?
P3 Cu4A Br4A 116.6(2) . . ?
P3 Cu4A Br1I 117.8(2) . . ?
P3 Cu4A N4A 102.6(3) . . ?
Br4A Cu5B Cu4A 60.4(2) . . ?
Br4A Cu5B P3 110.1(3) . . ?
Br3 Cu5B Cu4A 164.8(4) . . ?
Br3 Cu5B Br4A 134.3(4) . . ?
Br3 Cu5B P3 115.6(4) . . ?
P3 Cu5B Cu4A 49.83(16) . . ?
Cu5B Br4A Cu4A 65.9(2) . . ?
Br1I Cu1I Br1I 180.0 . 7_655 ?
Cu1I Br1I Cu4A 118.3(2) . . ?
Br4B Cu5A Cu4B 56.55(19) . . ?
Br4B Cu5A Br3 145.3(4) . . ?
Br3 Cu5A Cu4B 158.0(3) . . ?
P3 Cu5A Cu4B 49.27(14) . . ?
P3 Cu5A Br4B 105.1(3) . . ?
P3 Cu5A Br3 109.5(3) . . ?
N1X Cu4B Cu5A 76.6(10) . . ?
N1X Cu4B Br4B 28.6(11) . . ?
N1X Cu4B Br4C 17.0(12) . . ?
Br4B Cu4B Cu5A 51.98(18) . . ?
Br4C Cu4B Cu5A 67.3(2) . . ?
Br4C Cu4B Br4B 15.41(8) . . ?
N4A Cu4B Cu5A 120.5(3) . . ?
N4A Cu4B N1X 112.9(11) . . ?
N4A Cu4B Br4B 110.0(3) . . ?
N4A Cu4B Br4C 104.4(3) . . ?
N4A Cu4B N4B 99.8(4) . . ?
N4A Cu4B P3 114.3(2) . . ?
N4B Cu4B Cu5A 139.6(3) . . ?
N4B Cu4B N1X 86.9(12) . . ?
N4B Cu4B Br4B 115.0(3) . . ?
N4B Cu4B Br4C 103.0(3) . . ?
N4B Cu4B P3 113.7(3) . . ?
P3 Cu4B Cu5A 53.07(16) . . ?
P3 Cu4B N1X 123.2(9) . . ?
P3 Cu4B Br4B 104.31(13) . . ?
P3 Cu4B Br4C 119.18(14) . . ?
Br4B N1X Cu4B 86(2) . . ?
Br4C N1X Cu4B 89(3) . . ?
Br4C N1X Br4B 27.4(18) . . ?
Cu5A Br4B Cu4B 71.5(2) . . ?
N1X Br4B Cu5A 125.2(19) . . ?
N1X Br4B Cu4B 65.7(17) . . ?
Br4C Br4B Cu5A 143.0(7) . . ?
Br4C Br4B Cu4B 71.8(6) . . ?
Br4C Br4B N1X 29(2) . . ?
N1X Br4C Cu4B 74(3) . . ?
Br4B Br4C Cu4B 92.8(5) . . ?
Br4B Br4C N1X 124(4) . . ?
Cu2 Br3 Cu5A 106.64(18) . . ?
Cu5B Br3 Cu2 107.4(2) . . ?
Cu5B Br3 Cu5A 6.6(3) . . ?
Cu5B Br3 C22N 48.5(6) . . ?
N2 Br3 Cu2 5.6(15) . . ?
N2 Br3 Cu5B 105.5(14) . . ?
N2 Br3 Cu5A 105.4(14) . . ?
N2 Br3 C21N 136.7(19) . . ?
N2 Br3 C22N 146.6(16) . . ?
C21N Br3 Cu2 140.4(11) . . ?
C21N Br3 Cu5B 37.0(11) . . ?
C21N Br3 Cu5A 40.5(11) . . ?
C21N Br3 C22N 11.7(12) . . ?
C22N Br3 Cu2 151.1(6) . . ?
C22N Br3 Cu5A 51.5(6) . . ?
Br3 N2 C21N 24.2(11) . . ?
Br3 C21N N2 19.1(9) . . ?
Br3 C21N C22N 163.5(17) . . ?
N2 C21N C22N 171.1(16) . . ?
C21N C22N Br3 4.8(5) . . ?
Cu4B N4A Cu4A 16.18(13) . . ?
C41N N4A Cu4A 177.2(7) . . ?
C41N N4A Cu4B 165.3(9) . . ?
N4A C41N C42N 178.7(17) . . ?
C41N C42N H42A 109.5 . . ?
C41N C42N H42B 109.5 . . ?
C41N C42N H42C 109.5 . . ?
H42A C42N H42B 109.5 . . ?
H42A C42N H42C 109.5 . . ?
H42B C42N H42C 109.5 . . ?
C43N N4B Cu4B 174.3(10) . . ?
N4B C43N C44N 179.9(16) . . ?
C43N C44N H44A 109.5 . . ?
C43N C44N H44B 109.5 . . ?
C43N C44N H44C 109.5 . . ?
H44A C44N H44B 109.5 . . ?
H44A C44N H44C 109.5 . . ?
H44B C44N H44C 109.5 . . ?
Br2 Cu3 Cu2 57.14(3) . 2_655 ?
Br2 Cu3 Cu3 151.00(2) . 2_655 ?
Cu3 Cu3 Cu2 101.42(3) 2_655 2_655 ?
N3 Cu3 Cu2 137.31(13) . 2_655 ?
N3 Cu3 Br2 108.07(13) . . ?
N3 Cu3 Cu3 100.91(12) . 2_655 ?
N3 Cu3 P1 111.84(13) . 2_655 ?
N3 Cu3 P1 111.04(13) . . ?
P1 Cu3 Cu2 54.56(4) 2_655 2_655 ?
P1 Cu3 Cu2 111.63(4) . 2_655 ?
P1 Cu3 Br2 110.35(4) 2_655 . ?
P1 Cu3 Br2 109.88(4) . . ?
P1 Cu3 Cu3 57.84(4) 2_655 2_655 ?
P1 Cu3 Cu3 56.57(4) . 2_655 ?
P1 Cu3 P1 105.65(5) 2_655 . ?
C31N N3 Cu3 175.7(4) . . ?
N3 C31N C32N 179.3(6) . . ?
C31N C32N H32A 109.5 . . ?
C31N C32N H32B 109.5 . . ?
C31N C32N H32C 109.5 . . ?
H32A C32N H32B 109.5 . . ?
H32A C32N H32C 109.5 . . ?
H32B C32N H32C 109.5 . . ?
Cu3 P1 Cu2 74.00(4) 2_655 . ?
Cu3 P1 Cu2 121.95(5) . . ?
Cu3 P1 Cu3 65.59(4) 2_655 . ?
P2 P1 Cu2 67.22(5) . . ?
P2 P1 Cu3 129.44(7) . 2_655 ?
P2 P1 Cu3 110.02(6) . . ?
C1 P1 Cu2 111.07(16) . . ?
C1 P1 Cu3 123.08(16) . 2_655 ?
C1 P1 Cu3 125.45(17) . . ?
C1 P1 P2 100.87(17) . . ?
Cu1A P2 Cu1B 31.52(15) . . ?
Cu1A P2 Cu1C 59.32(13) . . ?
Cu1A P2 Cu2 89.37(5) . . ?
Cu1B P2 Cu1C 33.06(19) . . ?
Cu1B P2 Cu2 119.47(15) . . ?
Cu1C P2 Cu2 128.75(11) . . ?
P1 P2 Cu1A 131.04(7) . . ?
P1 P2 Cu1B 135.24(16) . . ?
P1 P2 Cu1C 106.93(12) . . ?
P1 P2 Cu2 62.21(5) . . ?
C2 P2 Cu1A 128.61(18) . . ?
C2 P2 Cu1B 117.0(2) . . ?
C2 P2 Cu1C 119.7(2) . . ?
C2 P2 Cu2 111.56(17) . . ?
C2 P2 P1 99.68(17) . . ?
Cu4A P3 Cu5B 67.2(2) . . ?
Cu4A P3 Cu5A 59.6(2) . . ?
Cu4A P3 Cu4B 18.05(10) . . ?
Cu5A P3 Cu5B 9.9(2) . . ?
Cu4B P3 Cu5B 85.21(18) . . ?
Cu4B P3 Cu5A 77.66(18) . . ?
C1 P3 Cu4A 123.0(2) . . ?
C1 P3 Cu5B 92.8(2) . . ?
C1 P3 Cu5A 102.3(2) . . ?
C1 P3 Cu4B 123.17(18) . . ?
C1 P3 C2 104.7(2) . . ?
C2 P3 Cu4A 129.6(2) . . ?
C2 P3 Cu5B 97.3(3) . . ?
C2 P3 Cu5A 97.5(3) . . ?
C2 P3 Cu4B 131.96(17) . . ?
P3 C1 P1 116.9(3) . . ?
C11 C1 P1 120.0(3) . . ?
C11 C1 P3 122.3(3) . . ?
C12 C11 C1 121.9(4) . . ?
C12 C11 C16 120.2(5) . . ?
C16 C11 C1 117.9(4) . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 C17 121.8(5) . . ?
C13 C12 C17 119.6(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.3(5) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C18 122.5(6) . . ?
C15 C14 C13 117.8(5) . . ?
C15 C14 C18 119.7(6) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.3(5) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C19 122.0(5) . . ?
C15 C16 C11 118.7(5) . . ?
C15 C16 C19 119.3(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C2 P2 117.8(3) . . ?
C21 C2 P2 119.8(4) . . ?
C21 C2 P3 122.0(4) . . ?
C22 C21 C2 119.3(6) . . ?
C22 C21 C26 118.7(6) . . ?
C26 C21 C2 122.0(5) . . ?
C21 C22 C27 120.0(6) . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 C27 119.4(7) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.5(7) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C28 121.5(8) . . ?
C25 C24 C23 117.2(6) . . ?
C25 C24 C28 121.2(9) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(8) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C29 122.3(6) . . ?
C25 C26 C21 119.9(7) . . ?
C25 C26 C29 117.8(7) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.152
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.162
####################################################################### 
# 
# 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 1043726'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H136 Br16 Cu20 N16 P12, 6(C2 H3 N)'
_chemical_formula_structural     
'[{Cu7Br4(P3 C2(C9 H11)2)2(MeCN)7}2{Cu2Br2(MeCN)2}{Cu2Br3}2]*6(MeCN)'
_chemical_formula_sum            'C124 H154 Br16 Cu20 N22 P12'
_chemical_formula_weight         4873.69

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'

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

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

_cell_length_a                   14.7655(4)
_cell_length_b                   16.7179(5)
_cell_length_c                   17.9266(5)
_cell_angle_alpha                90.321(2)
_cell_angle_beta                 96.606(2)
_cell_angle_gamma                108.593(2)
_cell_volume                     4162.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12342
_cell_measurement_theta_min      2.4120
_cell_measurement_theta_max      74.2420

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1247
_exptl_crystal_size_mid          0.0690
_exptl_crystal_size_min          0.0361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2372
_exptl_absorpt_coefficient_mu    8.645
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
-1 1 1 0.0180 -1.0001 1.0000 1.0003 -0.1402 0.0306 -0.0122
1 -1 -1 0.0180 1.0001 -1.0000 -1.0003 0.1402 -0.0306 0.0122
-5 2 -2 0.0230 -5.0000 2.0000 -2.0001 -0.3679 -0.4337 0.0575
5 -2 2 0.0230 5.0000 -2.0000 2.0001 0.3679 0.4337 -0.0575
1 -1 1 0.0342 1.0000 -1.0000 0.9999 0.0745 0.1238 0.0553
2 -5 -2 0.0338 2.0003 -4.9999 -2.0014 0.3835 -0.1072 0.2935
-5 9 -6 0.0223 -5.0001 8.9998 -5.9983 -0.4773 -0.6349 -0.6568
-6 8 7 0.0203 -6.0006 7.9998 7.0023 -0.9425 0.2913 -0.2308
6 -8 -7 0.0203 6.0006 -7.9998 -7.0023 0.9425 -0.2913 0.2308
-5 -3 0 0.0466 -4.9999 -2.9998 -0.0014 -0.2616 -0.3561 0.5493
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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              Micro-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_measurement_method       'ω scans'
_diffrn_reflns_number            25708
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         74.39
_reflns_number_total             15945
_reflns_number_gt                11431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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     
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15945
_refine_ls_number_parameters     897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_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
Cu1 Cu 0.43170(6) 0.08290(6) 0.29948(5) 0.02284(18) Uani 1 1 d . . .
Cu2 Cu 0.37303(6) 0.19567(6) 0.35616(5) 0.02201(18) Uani 1 1 d . . .
Cu3 Cu 0.37914(6) 0.31433(6) 0.23434(5) 0.02494(19) Uani 1 1 d . . .
Cu4 Cu 0.54343(6) 0.34412(5) 0.14476(5) 0.02043(18) Uani 1 1 d . . .
Cu5 Cu 0.56737(6) 0.20148(5) 0.15944(5) 0.01982(17) Uani 1 1 d . . .
Cu6 Cu 0.58678(7) 0.32456(6) 0.41968(5) 0.0261(2) Uani 1 1 d . . .
Cu7 Cu 0.56573(6) 0.44364(6) 0.33372(5) 0.02388(19) Uani 1 1 d . . .
Cu8 Cu 0.08406(6) 0.07642(5) 0.00620(5) 0.01982(17) Uani 1 1 d . . .
Cu9 Cu 1.01190(6) 0.51816(5) 0.26070(5) 0.02188(18) Uani 1 1 d . . .
Cu10 Cu 1.19999(7) 0.65104(7) 0.24216(6) 0.0342(2) Uani 1 1 d . . .
Br1 Br 0.50048(4) 0.46013(4) 0.20152(3) 0.02329(13) Uani 1 1 d . . .
Br2 Br 0.40722(4) 0.35147(4) 0.37588(3) 0.02052(12) Uani 1 1 d . . .
Br3 Br 0.52253(4) 0.17276(4) 0.42465(3) 0.02299(13) Uani 1 1 d . . .
Br4 Br 0.55049(4) 0.06831(4) 0.22213(4) 0.02505(13) Uani 1 1 d . . .
Br5 Br 1.13439(5) 0.50606(4) 0.19063(4) 0.02910(14) Uani 1 1 d . . .
Br6 Br 1.06770(5) 0.66348(4) 0.30373(4) 0.02774(14) Uani 1 1 d . . .
Br7 Br -0.06903(4) 0.06098(4) 0.05646(4) 0.02639(14) Uani 1 1 d . . .
Br8 Br 1.35013(5) 0.74894(5) 0.24585(5) 0.03774(17) Uani 1 1 d . . .
P1 P 0.34312(9) 0.15685(9) 0.23340(7) 0.0160(3) Uani 1 1 d . . .
P2 P 0.41383(9) 0.22225(9) 0.14510(8) 0.0162(3) Uani 1 1 d . . .
P3 P 0.21094(9) 0.12201(9) 0.09029(8) 0.0169(3) Uani 1 1 d . . .
P4 P 0.67733(10) 0.37629(9) 0.32876(8) 0.0179(3) Uani 1 1 d . . .
P5 P 0.67318(10) 0.32023(9) 0.22271(8) 0.0176(3) Uani 1 1 d . . .
P6 P 0.86955(10) 0.43515(9) 0.27641(8) 0.0191(3) Uani 1 1 d . . .
C1 C 0.2298(4) 0.1049(3) 0.1857(3) 0.0181(11) Uani 1 1 d . . .
C2 C 0.3205(4) 0.1896(3) 0.0710(3) 0.0192(11) Uani 1 1 d . . .
C3 C 0.7982(4) 0.4398(3) 0.3442(3) 0.0201(11) Uani 1 1 d . . .
C4 C 0.7921(4) 0.3676(4) 0.2068(3) 0.0185(11) Uani 1 1 d . . .
C11 C 0.1600(4) 0.0391(4) 0.2251(3) 0.0180(11) Uani 1 1 d . . .
C12 C 0.0971(4) 0.0597(4) 0.2690(3) 0.0192(11) Uani 1 1 d . . .
C13 C 0.0421(4) -0.0022(4) 0.3128(3) 0.0217(12) Uani 1 1 d . . .
H13A H -0.0009 0.0118 0.3420 0.026 Uiso 1 1 calc R . .
C14 C 0.0485(4) -0.0837(4) 0.3149(3) 0.0220(12) Uani 1 1 d . . .
C15 C 0.1077(4) -0.1033(4) 0.2668(3) 0.0198(11) Uani 1 1 d . . .
H15A H 0.1108 -0.1591 0.2650 0.024 Uiso 1 1 calc R . .
C16 C 0.1616(4) -0.0440(4) 0.2218(3) 0.0195(11) Uani 1 1 d . . .
C17 C -0.0037(5) -0.1470(4) 0.3675(4) 0.0272(13) Uani 1 1 d . . .
H17A H -0.0724 -0.1531 0.3599 0.041 Uiso 1 1 calc R . .
H17B H 0.0226 -0.1274 0.4196 0.041 Uiso 1 1 calc R . .
H17C H 0.0049 -0.2016 0.3574 0.041 Uiso 1 1 calc R . .
C18 C 0.0876(5) 0.1461(4) 0.2702(4) 0.0262(13) Uani 1 1 d . . .
H18A H 0.0470 0.1504 0.3086 0.039 Uiso 1 1 calc R . .
H18B H 0.0580 0.1562 0.2209 0.039 Uiso 1 1 calc R . .
H18C H 0.1514 0.1884 0.2818 0.039 Uiso 1 1 calc R . .
C19 C 0.2222(4) -0.0710(4) 0.1713(4) 0.0243(12) Uani 1 1 d . . .
H19A H 0.2183 -0.1297 0.1803 0.036 Uiso 1 1 calc R . .
H19B H 0.2893 -0.0345 0.1821 0.036 Uiso 1 1 calc R . .
H19C H 0.1985 -0.0664 0.1187 0.036 Uiso 1 1 calc R . .
C21 C 0.3412(4) 0.2145(3) -0.0074(3) 0.0172(11) Uani 1 1 d . . .
C22 C 0.3644(4) 0.1590(4) -0.0550(3) 0.0200(11) Uani 1 1 d . . .
C23 C 0.3882(4) 0.1861(4) -0.1262(3) 0.0229(12) Uani 1 1 d . . .
H23A H 0.4045 0.1489 -0.1586 0.027 Uiso 1 1 calc R . .
C24 C 0.3891(4) 0.2646(4) -0.1517(3) 0.0222(12) Uani 1 1 d . . .
C25 C 0.3658(4) 0.3180(4) -0.1025(3) 0.0204(11) Uani 1 1 d . . .
H25A H 0.3667 0.3723 -0.1184 0.025 Uiso 1 1 calc R . .
C26 C 0.3416(4) 0.2950(4) -0.0318(3) 0.0213(12) Uani 1 1 d . . .
C27 C 0.3624(5) 0.0725(4) -0.0317(4) 0.0261(13) Uani 1 1 d . . .
H27A H 0.3888 0.0463 -0.0691 0.039 Uiso 1 1 calc R . .
H27B H 0.2958 0.0377 -0.0279 0.039 Uiso 1 1 calc R . .
H27C H 0.4012 0.0769 0.0173 0.039 Uiso 1 1 calc R . .
C28 C 0.4135(5) 0.2918(4) -0.2280(3) 0.0282(13) Uani 1 1 d . . .
H28A H 0.4705 0.2777 -0.2381 0.042 Uiso 1 1 calc R . .
H28B H 0.4268 0.3530 -0.2304 0.042 Uiso 1 1 calc R . .
H28C H 0.3592 0.2627 -0.2658 0.042 Uiso 1 1 calc R . .
C29 C 0.3141(5) 0.3548(4) 0.0174(3) 0.0267(13) Uani 1 1 d . . .
H29A H 0.3192 0.4072 -0.0087 0.040 Uiso 1 1 calc R . .
H29B H 0.3576 0.3677 0.0646 0.040 Uiso 1 1 calc R . .
H29C H 0.2477 0.3286 0.0281 0.040 Uiso 1 1 calc R . .
C31 C 0.8314(4) 0.4962(4) 0.4132(3) 0.0200(11) Uani 1 1 d . . .
C32 C 0.8580(4) 0.4644(4) 0.4824(3) 0.0234(12) Uani 1 1 d . . .
C33 C 0.8828(5) 0.5181(4) 0.5464(3) 0.0263(13) Uani 1 1 d . . .
H33A H 0.9001 0.4970 0.5931 0.032 Uiso 1 1 calc R . .
C34 C 0.8831(5) 0.6008(4) 0.5447(4) 0.0277(13) Uani 1 1 d . . .
C35 C 0.8595(4) 0.6313(4) 0.4762(4) 0.0264(13) Uani 1 1 d . . .
H35A H 0.8604 0.6883 0.4743 0.032 Uiso 1 1 calc R . .
C36 C 0.8344(4) 0.5812(4) 0.4097(3) 0.0216(12) Uani 1 1 d . . .
C37 C 0.9067(6) 0.6560(5) 0.6164(4) 0.0441(19) Uani 1 1 d . . .
H37A H 0.9511 0.7119 0.6078 0.066 Uiso 1 1 calc R . .
H37B H 0.9368 0.6298 0.6565 0.066 Uiso 1 1 calc R . .
H37C H 0.8473 0.6620 0.6314 0.066 Uiso 1 1 calc R . .
C38 C 0.8591(5) 0.3750(4) 0.4883(4) 0.0327(15) Uani 1 1 d . . .
H38A H 0.8914 0.3685 0.5377 0.049 Uiso 1 1 calc R . .
H38B H 0.8937 0.3620 0.4489 0.049 Uiso 1 1 calc R . .
H38C H 0.7928 0.3362 0.4822 0.049 Uiso 1 1 calc R . .
C39 C 0.8106(4) 0.6169(4) 0.3361(3) 0.0238(12) Uani 1 1 d . . .
H39A H 0.8100 0.6746 0.3450 0.036 Uiso 1 1 calc R . .
H39B H 0.7470 0.5817 0.3124 0.036 Uiso 1 1 calc R . .
H39C H 0.8591 0.6176 0.3029 0.036 Uiso 1 1 calc R . .
C41 C 0.8243(4) 0.3526(4) 0.1336(3) 0.0194(11) Uani 1 1 d . . .
C42 C 0.8366(4) 0.2748(4) 0.1169(3) 0.0205(11) Uani 1 1 d . . .
C43 C 0.8646(4) 0.2619(4) 0.0473(4) 0.0246(12) Uani 1 1 d . . .
H43A H 0.8708 0.2086 0.0354 0.030 Uiso 1 1 calc R . .
C44 C 0.8834(4) 0.3233(4) -0.0046(3) 0.0262(13) Uani 1 1 d . . .
C45 C 0.8726(4) 0.4007(4) 0.0130(3) 0.0255(13) Uani 1 1 d . . .
H45A H 0.8860 0.4439 -0.0222 0.031 Uiso 1 1 calc R . .
C46 C 0.8426(4) 0.4166(4) 0.0809(3) 0.0200(11) Uani 1 1 d . . .
C47 C 0.8246(5) 0.2067(4) 0.1733(4) 0.0281(13) Uani 1 1 d . . .
H47A H 0.8444 0.1608 0.1538 0.042 Uiso 1 1 calc R . .
H47B H 0.7569 0.1847 0.1820 0.042 Uiso 1 1 calc R . .
H47C H 0.8647 0.2304 0.2207 0.042 Uiso 1 1 calc R . .
C48 C 0.9157(6) 0.3067(5) -0.0779(4) 0.0375(16) Uani 1 1 d . . .
H48A H 0.9367 0.2567 -0.0744 0.056 Uiso 1 1 calc R . .
H48B H 0.9694 0.3556 -0.0888 0.056 Uiso 1 1 calc R . .
H48C H 0.8621 0.2969 -0.1182 0.056 Uiso 1 1 calc R . .
C49 C 0.8302(5) 0.5007(4) 0.0956(4) 0.0277(13) Uani 1 1 d . . .
H49A H 0.8320 0.5309 0.0489 0.041 Uiso 1 1 calc R . .
H49B H 0.8823 0.5339 0.1333 0.041 Uiso 1 1 calc R . .
H49C H 0.7681 0.4921 0.1144 0.041 Uiso 1 1 calc R . .
N1 N 0.3621(4) -0.0213(4) 0.3471(3) 0.0272(11) Uani 1 1 d . . .
N2 N 0.2694(4) 0.1449(3) 0.4184(3) 0.0261(11) Uani 1 1 d . . .
N3 N 0.2502(4) 0.3277(3) 0.1982(3) 0.0241(10) Uani 1 1 d . . .
N4 N 0.5805(4) 0.3765(3) 0.0433(3) 0.0281(12) Uani 1 1 d . . .
N5 N 0.5985(4) 0.1770(3) 0.0584(3) 0.0289(12) Uani 1 1 d . . .
N6 N 0.6141(4) 0.3780(4) 0.5217(3) 0.0320(12) Uani 1 1 d . . .
N7 N 0.5897(4) 0.5537(3) 0.3863(3) 0.0267(11) Uani 1 1 d . . .
N8 N 0.0906(4) 0.1546(4) -0.0794(3) 0.0320(12) Uani 1 1 d . . .
C1A C 0.3214(4) -0.0798(4) 0.3753(3) 0.0247(13) Uani 1 1 d . . .
C2A C 0.2088(4) 0.1085(4) 0.4516(3) 0.0249(12) Uani 1 1 d . . .
C3A C 0.1782(4) 0.3177(4) 0.1658(4) 0.0259(13) Uani 1 1 d . . .
C4A C 0.6046(4) 0.3880(4) -0.0145(3) 0.0226(12) Uani 1 1 d . . .
C5A C 0.6134(5) 0.1577(4) 0.0019(4) 0.0304(14) Uani 1 1 d . . .
C6A C 0.6354(5) 0.4121(4) 0.5794(4) 0.0297(14) Uani 1 1 d . . .
C7A C 0.6100(5) 0.6207(4) 0.4096(3) 0.0264(13) Uani 1 1 d . . .
C8A C 0.1045(5) 0.2004(4) -0.1264(4) 0.0265(13) Uani 1 1 d . . .
C1B C 0.2709(5) -0.1558(4) 0.4121(4) 0.0330(15) Uani 1 1 d . . .
H1B1 H 0.2508 -0.2042 0.3759 0.049 Uiso 1 1 calc R . .
H1B2 H 0.2141 -0.1486 0.4308 0.049 Uiso 1 1 calc R . .
H1B3 H 0.3139 -0.1657 0.4542 0.049 Uiso 1 1 calc R . .
C2B C 0.1325(5) 0.0642(5) 0.4955(4) 0.0393(17) Uani 1 1 d . . .
H2B1 H 0.1529 0.0811 0.5488 0.059 Uiso 1 1 calc R . .
H2B2 H 0.1189 0.0031 0.4885 0.059 Uiso 1 1 calc R . .
H2B3 H 0.0742 0.0785 0.4788 0.059 Uiso 1 1 calc R . .
C3B C 0.0823(5) 0.3003(5) 0.1239(5) 0.0369(16) Uani 1 1 d . . .
H3B1 H 0.0606 0.2429 0.1010 0.055 Uiso 1 1 calc R . .
H3B2 H 0.0849 0.3410 0.0844 0.055 Uiso 1 1 calc R . .
H3B3 H 0.0371 0.3052 0.1583 0.055 Uiso 1 1 calc R . .
C4B C 0.6361(5) 0.4034(5) -0.0880(4) 0.0326(15) Uani 1 1 d . . .
H4B1 H 0.6019 0.4379 -0.1154 0.049 Uiso 1 1 calc R . .
H4B2 H 0.6222 0.3495 -0.1160 0.049 Uiso 1 1 calc R . .
H4B3 H 0.7055 0.4334 -0.0826 0.049 Uiso 1 1 calc R . .
C5B C 0.6331(7) 0.1308(6) -0.0697(4) 0.050(2) Uani 1 1 d . . .
H5B1 H 0.6929 0.1165 -0.0625 0.076 Uiso 1 1 calc R . .
H5B2 H 0.6400 0.1765 -0.1047 0.076 Uiso 1 1 calc R . .
H5B3 H 0.5798 0.0810 -0.0903 0.076 Uiso 1 1 calc R . .
C6B C 0.6608(6) 0.4554(5) 0.6524(4) 0.0421(19) Uani 1 1 d . . .
H6B1 H 0.6302 0.4995 0.6537 0.063 Uiso 1 1 calc R . .
H6B2 H 0.7309 0.4812 0.6622 0.063 Uiso 1 1 calc R . .
H6B3 H 0.6385 0.4150 0.6910 0.063 Uiso 1 1 calc R . .
C7B C 0.6384(6) 0.7080(4) 0.4383(4) 0.0409(18) Uani 1 1 d . . .
H7B1 H 0.6780 0.7143 0.4870 0.061 Uiso 1 1 calc R . .
H7B2 H 0.5807 0.7232 0.4442 0.061 Uiso 1 1 calc R . .
H7B3 H 0.6755 0.7453 0.4028 0.061 Uiso 1 1 calc R . .
C8B C 0.1226(5) 0.2588(5) -0.1867(4) 0.0374(16) Uani 1 1 d . . .
H8B1 H 0.1601 0.3155 -0.1657 0.056 Uiso 1 1 calc R . .
H8B2 H 0.0611 0.2600 -0.2131 0.056 Uiso 1 1 calc R . .
H8B3 H 0.1587 0.2404 -0.2220 0.056 Uiso 1 1 calc R . .
N1S N 0.3175(6) -0.0069(5) 0.5425(5) 0.0551(19) Uani 1 1 d . . .
N2S N 0.9181(5) 0.1285(5) 0.4165(5) 0.0516(18) Uani 1 1 d . . .
N3S N 0.2332(5) 0.1284(5) -0.3181(4) 0.0428(16) Uani 1 1 d . . .
C11S C 0.3768(6) 0.0428(5) 0.5819(5) 0.0404(17) Uani 1 1 d . . .
C12S C 0.4507(6) 0.1058(5) 0.6296(5) 0.0426(17) Uani 1 1 d . . .
H12A H 0.4996 0.1389 0.5993 0.064 Uiso 1 1 calc R . .
H12B H 0.4807 0.0781 0.6685 0.064 Uiso 1 1 calc R . .
H12C H 0.4222 0.1433 0.6533 0.064 Uiso 1 1 calc R . .
C21S C 0.8536(5) 0.1499(5) 0.3964(4) 0.0337(15) Uani 1 1 d . . .
C22S C 0.7739(6) 0.1779(5) 0.3698(4) 0.0397(17) Uani 1 1 d . . .
H22A H 0.7980 0.2340 0.3494 0.060 Uiso 1 1 calc R . .
H22B H 0.7375 0.1809 0.4115 0.060 Uiso 1 1 calc R . .
H22C H 0.7319 0.1380 0.3303 0.060 Uiso 1 1 calc R . .
C31S C 0.2166(5) 0.0760(5) -0.2755(4) 0.0325(15) Uani 1 1 d . . .
C32S C 0.1980(6) 0.0091(6) -0.2233(5) 0.050(2) Uani 1 1 d . . .
H32A H 0.1584 -0.0441 -0.2500 0.076 Uiso 1 1 calc R . .
H32B H 0.1637 0.0225 -0.1838 0.076 Uiso 1 1 calc R . .
H32C H 0.2591 0.0034 -0.2006 0.076 Uiso 1 1 calc R . .


_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 1.974(6) . ?
Cu1 P1 2.3093(16) . ?
Cu1 Br4 2.4266(11) . ?
Cu1 Cu2 2.5611(13) . ?
Cu1 Br3 2.6599(11) . ?
Cu2 N2 1.971(5) . ?
Cu2 P1 2.2443(15) . ?
Cu2 Br2 2.5049(11) . ?
Cu2 Br3 2.5392(11) . ?
Cu2 Cu3 2.9483(13) . ?
Cu3 N3 2.021(5) . ?
Cu3 P2 2.4198(16) . ?
Cu3 P1 2.5139(17) . ?
Cu3 Br2 2.5634(11) . ?
Cu3 Br1 2.6403(11) . ?
Cu3 Cu4 2.9743(13) . ?
Cu4 N4 1.987(6) . ?
Cu4 P2 2.3086(15) . ?
Cu4 P5 2.3793(16) . ?
Cu4 Br1 2.4718(11) . ?
Cu4 Cu5 2.5307(12) . ?
Cu5 N5 1.990(6) . ?
Cu5 P5 2.2930(15) . ?
Cu5 P2 2.3864(16) . ?
Cu5 Br4 2.4536(11) . ?
Cu6 N6 1.972(6) . ?
Cu6 P4 2.2298(16) . ?
Cu6 Br3 2.4155(11) . ?
Cu6 Cu7 2.5987(13) . ?
Cu6 Br2 2.8521(12) . ?
Cu7 N7 1.972(5) . ?
Cu7 P4 2.2817(17) . ?
Cu7 Br1 2.5044(11) . ?
Cu7 Br2 2.5580(11) . ?
Cu8 N8 2.011(6) . ?
Cu8 P3 2.1887(15) . ?
Cu8 Br7 2.4673(10) . ?
Cu8 Br7 2.4852(10) 2 ?
Cu8 Cu8 2.9262(16) 2 ?
Cu9 P6 2.1687(16) . ?
Cu9 Br5 2.3756(11) . ?
Cu9 Br6 2.3942(10) . ?
Cu9 Cu10 3.0074(13) . ?
Cu10 Br8 2.2912(12) . ?
Cu10 Br6 2.4143(13) . ?
Cu10 Br5 2.4368(13) . ?
Br7 Cu8 2.4852(10) 2 ?
P1 C1 1.738(6) . ?
P1 P2 2.1125(19) . ?
P2 C2 1.748(6) . ?
P3 C2 1.726(6) . ?
P3 C1 1.741(6) . ?
P4 C3 1.750(6) . ?
P4 P5 2.1007(19) . ?
P5 C4 1.739(6) . ?
P6 C3 1.715(6) . ?
P6 C4 1.724(6) . ?
C1 C11 1.491(8) . ?
C2 C21 1.504(8) . ?
C3 C31 1.487(8) . ?
C4 C41 1.492(8) . ?
C11 C16 1.399(8) . ?
C11 C12 1.403(8) . ?
C12 C13 1.402(8) . ?
C12 C18 1.496(8) . ?
C13 C14 1.396(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.402(8) . ?
C14 C17 1.504(8) . ?
C15 C16 1.385(8) . ?
C15 H15A 0.9500 . ?
C16 C19 1.503(8) . ?
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 C22 1.403(8) . ?
C21 C26 1.416(8) . ?
C22 C23 1.403(8) . ?
C22 C27 1.500(8) . ?
C23 C24 1.390(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.395(9) . ?
C24 C28 1.493(8) . ?
C25 C26 1.381(8) . ?
C25 H25A 0.9500 . ?
C26 C29 1.507(9) . ?
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 . ?
C31 C36 1.410(8) . ?
C31 C32 1.415(9) . ?
C32 C33 1.392(8) . ?
C32 C38 1.505(9) . ?
C33 C34 1.383(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(10) . ?
C34 C37 1.519(9) . ?
C35 C36 1.395(8) . ?
C35 H35A 0.9500 . ?
C36 C39 1.502(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.405(8) . ?
C41 C46 1.414(8) . ?
C42 C43 1.395(9) . ?
C42 C47 1.507(9) . ?
C43 C44 1.374(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(10) . ?
C44 C48 1.501(9) . ?
C45 C46 1.394(9) . ?
C45 H45A 0.9500 . ?
C46 C49 1.499(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N1 C1A 1.129(8) . ?
N2 C2A 1.142(8) . ?
N3 C3A 1.113(8) . ?
N4 C4A 1.132(9) . ?
N5 C5A 1.128(9) . ?
N6 C6A 1.139(9) . ?
N7 C7A 1.127(8) . ?
N8 C8A 1.134(9) . ?
C1A C1B 1.457(9) . ?
C2A C2B 1.455(9) . ?
C3A C3B 1.465(9) . ?
C4A C4B 1.445(8) . ?
C5A C5B 1.449(9) . ?
C6A C6B 1.443(9) . ?
C7A C7B 1.457(9) . ?
C8A C8B 1.451(9) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N1S C11S 1.159(11) . ?
N2S C21S 1.143(10) . ?
N3S C31S 1.151(10) . ?
C11S C12S 1.440(12) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C21S C22S 1.433(11) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C31S C32S 1.441(11) . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 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 118.45(16) . . ?
N1 Cu1 Br4 114.86(17) . . ?
P1 Cu1 Br4 107.74(5) . . ?
N1 Cu1 Cu2 103.57(17) . . ?
P1 Cu1 Cu2 54.58(4) . . ?
Br4 Cu1 Cu2 141.11(4) . . ?
N1 Cu1 Br3 97.63(16) . . ?
P1 Cu1 Br3 108.43(5) . . ?
Br4 Cu1 Br3 108.85(4) . . ?
Cu2 Cu1 Br3 58.16(3) . . ?
N2 Cu2 P1 116.93(16) . . ?
N2 Cu2 Br2 104.03(16) . . ?
P1 Cu2 Br2 111.29(5) . . ?
N2 Cu2 Br3 105.45(16) . . ?
P1 Cu2 Br3 114.95(5) . . ?
Br2 Cu2 Br3 102.71(3) . . ?
N2 Cu2 Cu1 111.26(16) . . ?
P1 Cu2 Cu1 56.99(5) . . ?
Br2 Cu2 Cu1 144.24(4) . . ?
Br3 Cu2 Cu1 62.87(3) . . ?
N2 Cu2 Cu3 129.35(17) . . ?
P1 Cu2 Cu3 55.95(4) . . ?
Br2 Cu2 Cu3 55.36(3) . . ?
Br3 Cu2 Cu3 123.24(4) . . ?
Cu1 Cu2 Cu3 103.17(4) . . ?
N3 Cu3 P2 108.75(16) . . ?
N3 Cu3 P1 103.42(16) . . ?
P2 Cu3 P1 50.66(5) . . ?
N3 Cu3 Br2 105.22(16) . . ?
P2 Cu3 Br2 139.92(5) . . ?
P1 Cu3 Br2 101.20(5) . . ?
N3 Cu3 Br1 102.10(15) . . ?
P2 Cu3 Br1 99.29(5) . . ?
P1 Cu3 Br1 145.71(5) . . ?
Br2 Cu3 Br1 93.74(3) . . ?
N3 Cu3 Cu2 113.99(16) . . ?
P2 Cu3 Cu2 92.81(5) . . ?
P1 Cu3 Cu2 47.71(4) . . ?
Br2 Cu3 Cu2 53.51(3) . . ?
Br1 Cu3 Cu2 135.70(4) . . ?
N3 Cu3 Cu4 125.68(16) . . ?
P2 Cu3 Cu4 49.37(4) . . ?
P1 Cu3 Cu4 94.38(4) . . ?
Br2 Cu3 Cu4 121.10(4) . . ?
Br1 Cu3 Cu4 51.82(3) . . ?
Cu2 Cu3 Cu4 115.79(4) . . ?
N4 Cu4 P2 114.43(15) . . ?
N4 Cu4 P5 110.63(16) . . ?
P2 Cu4 P5 106.07(6) . . ?
N4 Cu4 Br1 108.45(16) . . ?
P2 Cu4 Br1 107.59(5) . . ?
P5 Cu4 Br1 109.55(5) . . ?
N4 Cu4 Cu5 103.69(16) . . ?
P2 Cu4 Cu5 58.88(4) . . ?
P5 Cu4 Cu5 55.58(4) . . ?
Br1 Cu4 Cu5 147.81(4) . . ?
N4 Cu4 Cu3 141.55(16) . . ?
P2 Cu4 Cu3 52.71(4) . . ?
P5 Cu4 Cu3 107.82(5) . . ?
Br1 Cu4 Cu3 57.11(3) . . ?
Cu5 Cu4 Cu3 97.67(4) . . ?
N5 Cu5 P5 115.26(17) . . ?
N5 Cu5 P2 108.66(17) . . ?
P5 Cu5 P2 106.34(6) . . ?
N5 Cu5 Br4 102.74(17) . . ?
P5 Cu5 Br4 115.65(5) . . ?
P2 Cu5 Br4 107.89(5) . . ?
N5 Cu5 Cu4 102.53(17) . . ?
P5 Cu5 Cu4 58.86(5) . . ?
P2 Cu5 Cu4 55.91(4) . . ?
Br4 Cu5 Cu4 153.54(4) . . ?
N6 Cu6 P4 122.59(18) . . ?
N6 Cu6 Br3 110.51(18) . . ?
P4 Cu6 Br3 117.42(6) . . ?
N6 Cu6 Cu7 103.65(18) . . ?
P4 Cu6 Cu7 55.77(5) . . ?
Br3 Cu6 Cu7 138.91(5) . . ?
N6 Cu6 Br2 98.31(18) . . ?
P4 Cu6 Br2 105.55(5) . . ?
Br3 Cu6 Br2 96.46(4) . . ?
Cu7 Cu6 Br2 55.74(3) . . ?
N7 Cu7 P4 124.98(17) . . ?
N7 Cu7 Br1 105.39(17) . . ?
P4 Cu7 Br1 107.87(5) . . ?
N7 Cu7 Br2 103.54(16) . . ?
P4 Cu7 Br2 114.10(5) . . ?
Br1 Cu7 Br2 97.21(4) . . ?
N7 Cu7 Cu6 114.92(17) . . ?
P4 Cu7 Cu6 53.90(4) . . ?
Br1 Cu7 Cu6 139.01(4) . . ?
Br2 Cu7 Cu6 67.15(3) . . ?
N8 Cu8 P3 111.74(16) . . ?
N8 Cu8 Br7 106.46(18) . . ?
P3 Cu8 Br7 113.74(5) . . ?
N8 Cu8 Br7 103.59(18) . 2 ?
P3 Cu8 Br7 113.04(5) . 2 ?
Br7 Cu8 Br7 107.56(3) . 2 ?
N8 Cu8 Cu8 116.00(16) . 2 ?
P3 Cu8 Cu8 132.20(6) . 2 ?
Br7 Cu8 Cu8 54.07(3) . 2 ?
Br7 Cu8 Cu8 53.50(3) 2 2 ?
P6 Cu9 Br5 134.04(6) . . ?
P6 Cu9 Br6 121.74(6) . . ?
Br5 Cu9 Br6 103.64(4) . . ?
P6 Cu9 Cu10 172.92(6) . . ?
Br5 Cu9 Cu10 52.24(3) . . ?
Br6 Cu9 Cu10 51.59(3) . . ?
Br8 Cu10 Br6 126.90(5) . . ?
Br8 Cu10 Br5 131.57(6) . . ?
Br6 Cu10 Br5 101.23(4) . . ?
Br8 Cu10 Cu9 171.64(5) . . ?
Br6 Cu10 Cu9 50.99(3) . . ?
Br5 Cu10 Cu9 50.42(3) . . ?
Cu4 Br1 Cu7 96.02(4) . . ?
Cu4 Br1 Cu3 71.07(3) . . ?
Cu7 Br1 Cu3 77.88(3) . . ?
Cu2 Br2 Cu7 114.85(4) . . ?
Cu2 Br2 Cu3 71.13(3) . . ?
Cu7 Br2 Cu3 78.35(3) . . ?
Cu2 Br2 Cu6 75.00(3) . . ?
Cu7 Br2 Cu6 57.11(3) . . ?
Cu3 Br2 Cu6 102.15(3) . . ?
Cu6 Br3 Cu2 82.64(4) . . ?
Cu6 Br3 Cu1 118.68(4) . . ?
Cu2 Br3 Cu1 58.97(3) . . ?
Cu1 Br4 Cu5 94.90(4) . . ?
Cu9 Br5 Cu10 77.34(4) . . ?
Cu9 Br6 Cu10 77.43(4) . . ?
Cu8 Br7 Cu8 72.44(3) . 2 ?
C1 P1 P2 100.6(2) . . ?
C1 P1 Cu2 125.0(2) . . ?
P2 P1 Cu2 127.32(7) . . ?
C1 P1 Cu1 121.0(2) . . ?
P2 P1 Cu1 112.01(7) . . ?
Cu2 P1 Cu1 68.43(5) . . ?
C1 P1 Cu3 111.1(2) . . ?
P2 P1 Cu3 62.36(6) . . ?
Cu2 P1 Cu3 76.34(5) . . ?
Cu1 P1 Cu3 127.32(6) . . ?
C2 P2 P1 100.0(2) . . ?
C2 P2 Cu4 123.2(2) . . ?
P1 P2 Cu4 131.91(7) . . ?
C2 P2 Cu5 129.4(2) . . ?
P1 P2 Cu5 104.74(7) . . ?
Cu4 P2 Cu5 65.21(5) . . ?
C2 P2 Cu3 110.5(2) . . ?
P1 P2 Cu3 66.98(6) . . ?
Cu4 P2 Cu3 77.92(5) . . ?
Cu5 P2 Cu3 119.64(6) . . ?
C2 P3 C1 104.2(3) . . ?
C2 P3 Cu8 123.5(2) . . ?
C1 P3 Cu8 132.28(19) . . ?
C3 P4 P5 100.5(2) . . ?
C3 P4 Cu6 124.4(2) . . ?
P5 P4 Cu6 128.31(8) . . ?
C3 P4 Cu7 116.3(2) . . ?
P5 P4 Cu7 113.88(8) . . ?
Cu6 P4 Cu7 70.33(5) . . ?
C4 P5 P4 99.8(2) . . ?
C4 P5 Cu5 125.3(2) . . ?
P4 P5 Cu5 132.11(8) . . ?
C4 P5 Cu4 121.5(2) . . ?
P4 P5 Cu4 106.31(7) . . ?
Cu5 P5 Cu4 65.56(5) . . ?
C3 P6 C4 104.4(3) . . ?
C3 P6 Cu9 129.6(2) . . ?
C4 P6 Cu9 123.9(2) . . ?
C11 C1 P1 118.5(4) . . ?
C11 C1 P3 123.4(4) . . ?
P1 C1 P3 117.4(3) . . ?
C21 C2 P3 122.9(4) . . ?
C21 C2 P2 119.1(4) . . ?
P3 C2 P2 117.8(3) . . ?
C31 C3 P6 124.3(4) . . ?
C31 C3 P4 118.4(4) . . ?
P6 C3 P4 117.2(3) . . ?
C41 C4 P6 121.5(4) . . ?
C41 C4 P5 120.5(4) . . ?
P6 C4 P5 118.0(3) . . ?
C16 C11 C12 119.4(5) . . ?
C16 C11 C1 118.9(5) . . ?
C12 C11 C1 121.5(5) . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 C18 119.3(5) . . ?
C11 C12 C18 121.5(5) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C15 116.9(5) . . ?
C13 C14 C17 121.7(6) . . ?
C15 C14 C17 121.4(6) . . ?
C16 C15 C14 122.3(6) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C15 C16 C11 119.8(5) . . ?
C15 C16 C19 118.6(5) . . ?
C11 C16 C19 121.6(5) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 120.1(5) . . ?
C22 C21 C2 119.6(5) . . ?
C26 C21 C2 120.2(5) . . ?
C23 C22 C21 118.1(5) . . ?
C23 C22 C27 120.4(5) . . ?
C21 C22 C27 121.5(5) . . ?
C24 C23 C22 123.1(6) . . ?
C24 C23 H23A 118.5 . . ?
C22 C23 H23A 118.5 . . ?
C23 C24 C25 117.1(5) . . ?
C23 C24 C28 122.2(6) . . ?
C25 C24 C28 120.7(6) . . ?
C26 C25 C24 122.6(6) . . ?
C26 C25 H25A 118.7 . . ?
C24 C25 H25A 118.7 . . ?
C25 C26 C21 119.0(6) . . ?
C25 C26 C29 119.7(5) . . ?
C21 C26 C29 121.2(5) . . ?
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 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 120.1(5) . . ?
C36 C31 C3 119.7(5) . . ?
C32 C31 C3 120.2(5) . . ?
C33 C32 C31 118.3(6) . . ?
C33 C32 C38 119.8(6) . . ?
C31 C32 C38 121.9(5) . . ?
C34 C33 C32 122.6(6) . . ?
C34 C33 H33A 118.7 . . ?
C32 C33 H33A 118.7 . . ?
C35 C34 C33 118.2(6) . . ?
C35 C34 C37 121.1(6) . . ?
C33 C34 C37 120.7(6) . . ?
C34 C35 C36 122.3(6) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C35 C36 C31 118.5(6) . . ?
C35 C36 C39 120.8(5) . . ?
C31 C36 C39 120.7(5) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 119.8(5) . . ?
C42 C41 C4 120.1(5) . . ?
C46 C41 C4 120.1(5) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 C47 119.4(6) . . ?
C41 C42 C47 121.8(5) . . ?
C44 C43 C42 122.6(6) . . ?
C44 C43 H43A 118.7 . . ?
C42 C43 H43A 118.7 . . ?
C43 C44 C45 118.2(6) . . ?
C43 C44 C48 120.2(6) . . ?
C45 C44 C48 121.6(6) . . ?
C44 C45 C46 122.0(6) . . ?
C44 C45 H45A 119.0 . . ?
C46 C45 H45A 119.0 . . ?
C45 C46 C41 118.7(6) . . ?
C45 C46 C49 119.2(5) . . ?
C41 C46 C49 122.0(5) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C1A N1 Cu1 178.3(6) . . ?
C2A N2 Cu2 173.6(5) . . ?
C3A N3 Cu3 161.2(5) . . ?
C4A N4 Cu4 173.0(5) . . ?
C5A N5 Cu5 175.5(6) . . ?
C6A N6 Cu6 175.6(6) . . ?
C7A N7 Cu7 171.6(5) . . ?
C8A N8 Cu8 172.8(5) . . ?
N1 C1A C1B 178.6(8) . . ?
N2 C2A C2B 178.3(7) . . ?
N3 C3A C3B 177.3(7) . . ?
N4 C4A C4B 179.4(8) . . ?
N5 C5A C5B 178.3(8) . . ?
N6 C6A C6B 179.1(8) . . ?
N7 C7A C7B 178.3(7) . . ?
N8 C8A C8B 179.7(9) . . ?
C1A C1B H1B1 109.5 . . ?
C1A C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C1A C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C2A C2B H2B1 109.5 . . ?
C2A C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C2A C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C3A C3B H3B1 109.5 . . ?
C3A C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C3A C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C4A C4B H4B1 109.5 . . ?
C4A C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C4A C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C5A C5B H5B1 109.5 . . ?
C5A C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C5A C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C6A C6B H6B1 109.5 . . ?
C6A C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C6A C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C7A C7B H7B1 109.5 . . ?
C7A C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C7A C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C8A C8B H8B1 109.5 . . ?
C8A C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C8A C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N1S C11S C12S 178.8(9) . . ?
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 . . ?
N2S C21S C22S 178.5(8) . . ?
C21S C22S H22A 109.5 . . ?
C21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
C21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N3S C31S C32S 178.1(9) . . ?
C31S C32S H32A 109.5 . . ?
C31S C32S H32B 109.5 . . ?
H32A C32S H32B 109.5 . . ?
C31S C32S H32C 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1043727'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_compound5           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         25 Report
RESPONSE: Almost all these atoms belong to the disordered part of the 
          structure.
;
_vrf_PLAT601_compound5           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        377 Ang3  
RESPONSE: These voids contain no electron density peaks with any reliable
          geometry corresponding to any solvent molecules.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'[{Cu5Br(CH3CN)5(P3C20H22)4Cu(MeCN)2CuBr2}2Cu(CH3CN)2] CuBr2 *2(CH3CN)'
_chemical_formula_sum            'C196 H230 Br8 Cu16 N18 P24'
_chemical_formula_weight         5237.17

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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   26.6111(4)
_cell_length_b                   20.1860(2)
_cell_length_c                   23.5404(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.911(2)
_cell_angle_gamma                90
_cell_volume                     12325.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    36954
_cell_measurement_theta_min      3.1120
_cell_measurement_theta_max      73.1220

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             5272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2506
_exptl_crystal_size_mid          0.1262
_exptl_crystal_size_min          0.0391
_exptl_absorpt_coefficient_mu    4.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.833
_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(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Supernova Cu'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Supernova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_reflns_number            80558
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         73.282
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             38117
_reflns_number_gt                33313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.977
_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 1.171.37.31d (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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1188P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         38117
_refine_ls_number_parameters     2350
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.025
_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 0.9872(2) 0.1824(4) 0.0030(3) 0.125(2) Uani 0.5 1 d . . P . .
Cu2A Cu 0.9868(2) 0.3402(4) -0.0004(4) 0.131(2) Uani 0.5 1 d . . P . .
Br1A Br 0.98306(11) 0.2665(2) 0.06417(12) 0.1629(14) Uani 1 1 d . . . . .
Br2A Br 0.9908(3) 0.0976(3) -0.0562(4) 0.187(3) Uani 0.5 1 d . . P . .
Br3A Br 0.9960(3) 0.4032(4) -0.0746(5) 0.251(6) Uani 0.5 1 d . . P . .
Br2 Br 0.72700(8) -0.13472(8) 0.16258(8) 0.0952(5) Uani 1 1 d . . . . .
Br5 Br 0.56128(4) 0.28395(6) 0.23150(5) 0.0534(2) Uani 1 1 d . . . . .
Br6 Br 1.41154(4) 0.21598(6) 0.43070(4) 0.0518(2) Uani 1 1 d . . . . .
Cu21 Cu 0.67956(8) -0.03554(8) 0.14856(8) 0.0518(4) Uani 0.85 1 d . . P A 1
Br11 Br 0.59851(6) -0.03338(7) 0.07936(7) 0.0622(3) Uani 0.85 1 d . . P A 1
Cu22 Cu 0.7601(5) -0.0411(6) 0.2125(6) 0.070(3) Uiso 0.15 1 d . . P A 2
Br12 Br 0.8424(5) -0.0601(6) 0.2673(6) 0.094(3) Uiso 0.15 1 d . . P A 2
Cu3A Cu 0.63273(5) 0.24139(7) 0.18731(6) 0.0424(3) Uani 0.95 1 d . . P . .
Cu3B Cu 0.6222(8) 0.3787(9) 0.2819(9) 0.026(4) Uiso 0.05 1 d . . P . .
N31 N 0.5853(8) 0.4596(11) 0.2569(10) 0.058(6) Uani 0.5 1 d . . P . .
C31A C 0.5575(11) 0.4798(11) 0.2355(13) 0.105(17) Uani 0.5 1 d D . P . .
C31B C 0.5121(10) 0.5012(16) 0.1895(15) 0.093(11) Uani 0.5 1 d D . P . .
H31L H 0.4956 0.5393 0.2035 0.140 Uiso 0.5 1 calc R U P . .
H31M H 0.4874 0.4646 0.1804 0.140 Uiso 0.5 1 calc R U P . .
H31N H 0.5237 0.5137 0.1542 0.140 Uiso 0.5 1 calc DR U P . .
Cu4 Cu 0.62886(5) 0.23802(6) 0.30787(6) 0.0406(3) Uani 1 1 d . . . . .
Cu5 Cu 0.72015(5) 0.21294(6) 0.36164(6) 0.0397(3) Uani 1 1 d . . . . .
Cu7 Cu 0.77190(5) 0.39685(7) 0.27966(6) 0.0437(3) Uani 1 1 d . . . . .
Cu8 Cu 0.77069(5) 0.29786(7) 0.20461(6) 0.0450(3) Uani 1 1 d . . . . .
Cu9 Cu 0.63846(6) 0.51308(8) 0.00300(7) 0.0545(3) Uani 1 1 d . . . . .
Cu10 Cu 0.98891(5) 0.24994(8) 0.44997(6) 0.0475(3) Uani 1 1 d . . . . .
Cu11 Cu 1.20053(5) 0.20428(6) 0.30135(5) 0.0366(2) Uani 1 1 d . . . . .
Cu12 Cu 1.34071(5) 0.26108(6) 0.35019(5) 0.0370(2) Uani 1 1 d . . . . .
Cu13 Cu 1.34582(4) 0.26570(6) 0.47328(5) 0.0350(2) Uani 1 1 d . . . . .
Cu14 Cu 1.25549(4) 0.29467(5) 0.48328(5) 0.0339(2) Uani 1 1 d . . . . .
Cu15 Cu 1.33258(5) -0.02707(7) 0.17713(6) 0.0461(3) Uani 1 1 d . . . . .
Cu16 Cu 1.29136(7) 0.53849(7) 0.28760(7) 0.0493(3) Uani 0.95 1 d . . P B 1
Br4A Br 1.37178(5) 0.53444(7) 0.25940(6) 0.0677(3) Uani 0.95 1 d . . P B 1
Cu17 Cu 1.2142(8) 0.5459(10) 0.3145(9) 0.030(4) Uiso 0.05 1 d . . P B 2
Br4B Br 1.1316(9) 0.5720(11) 0.3311(10) 0.058(5) Uiso 0.05 1 d . . P B 2
Br3 Br 1.24553(8) 0.63846(7) 0.28258(7) 0.0907(5) Uani 1 1 d . . . . .
Cu18 Cu 1.20128(5) 0.10957(6) 0.37983(5) 0.0364(2) Uani 1 1 d . . . . .
P11 P 0.71650(10) 0.40087(13) 0.19016(11) 0.0490(5) Uani 1 1 d . . . . .
P12 P 0.66139(9) 0.33389(13) 0.14919(12) 0.0486(5) Uani 1 1 d . . . . .
P13 P 0.67767(10) 0.43945(13) 0.06814(12) 0.0508(5) Uani 1 1 d . . . . .
P21 P 0.80068(8) 0.23592(12) 0.35520(11) 0.0452(5) Uani 1 1 d . . . . .
P22 P 0.82393(9) 0.30128(13) 0.29745(11) 0.0460(5) Uani 1 1 d . . . . .
P23 P 0.91396(8) 0.25185(13) 0.38461(11) 0.0468(5) Uani 1 1 d . . . . .
P31 P 0.72327(10) 0.39520(11) 0.34746(11) 0.0461(5) Uani 1 1 d . . . . .
P32 P 0.67820(9) 0.31699(11) 0.36718(10) 0.0399(4) Uani 1 1 d . . . . .
P33 P 0.68332(10) 0.42700(11) 0.45173(11) 0.0474(5) Uani 1 1 d . . . . .
P41 P 0.72560(9) 0.20095(11) 0.20665(11) 0.0415(5) Uani 1 1 d . . . . .
P42 P 0.68166(8) 0.17137(10) 0.26621(10) 0.0378(4) Uani 1 1 d . . . . .
P43 P 0.70117(11) 0.05768(12) 0.19424(13) 0.0543(6) Uani 1 1 d . . . . .
P51 P 1.14936(8) 0.20634(11) 0.36895(10) 0.0393(4) Uani 1 1 d . . . . .
P52 P 1.17414(8) 0.27122(11) 0.43814(10) 0.0379(4) Uani 1 1 d . . . . .
P53 P 1.06173(8) 0.24960(12) 0.41800(10) 0.0419(5) Uani 1 1 d . . . . .
P61 P 1.24773(8) 0.30007(9) 0.32338(9) 0.0342(4) Uani 1 1 d . . . . .
P62 P 1.29185(8) 0.33180(9) 0.40440(9) 0.0328(4) Uani 1 1 d . . . . .
P63 P 1.27167(10) 0.44327(10) 0.32030(10) 0.0451(5) Uani 1 1 d . . . . .
P71 P 1.25595(8) 0.10243(10) 0.31792(9) 0.0368(4) Uani 1 1 d . . . . .
P72 P 1.31056(8) 0.16782(10) 0.29900(9) 0.0365(4) Uani 1 1 d . . . . .
P73 P 1.29520(9) 0.05326(10) 0.21829(10) 0.0399(4) Uani 1 1 d . . . . .
P81 P 1.29630(8) 0.19045(10) 0.51198(9) 0.0363(4) Uani 1 1 d . . . . .
P82 P 1.25066(9) 0.11210(10) 0.47168(9) 0.0374(4) Uani 1 1 d . . . . .
P83 P 1.29306(9) 0.08240(10) 0.59643(9) 0.0382(4) Uani 1 1 d . . . . .
C11 C 0.7185(4) 0.4570(6) 0.1354(5) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.6466(4) 0.3662(5) 0.0804(5) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.8582(4) 0.2186(5) 0.3996(4) 0.0452(19) Uani 1 1 d . . . . .
C22 C 0.8909(4) 0.3013(5) 0.3244(5) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.7199(4) 0.4512(5) 0.4017(4) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.6613(3) 0.3491(5) 0.4295(4) 0.0423(18) Uani 1 1 d . . . . .
C41 C 0.7316(4) 0.1264(5) 0.1731(4) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.6737(4) 0.0862(5) 0.2495(5) 0.047(2) Uani 1 1 d . . . . .
C51 C 1.0831(3) 0.2025(5) 0.3667(4) 0.0436(19) Uani 1 1 d . . . . .
C52 C 1.1173(3) 0.2863(4) 0.4591(4) 0.0402(17) Uani 1 1 d . . . . .
C61 C 1.2426(3) 0.3727(4) 0.2853(4) 0.0426(18) Uani 1 1 d . . . . .
C62 C 1.2986(4) 0.4164(4) 0.3893(4) 0.0410(18) Uani 1 1 d . . . . .
C71 C 1.2542(4) 0.0413(4) 0.2647(4) 0.0411(18) Uani 1 1 d . . . . .
C72 C 1.3251(4) 0.1291(4) 0.2396(4) 0.0421(18) Uani 1 1 d . . . . .
C81 C 1.3152(3) 0.1598(4) 0.5827(3) 0.0361(16) Uani 1 1 d . . . . .
C82 C 1.2561(3) 0.0572(4) 0.5291(3) 0.0355(16) Uani 1 1 d . . . . .
C111 C 0.7475(5) 0.5189(6) 0.1449(5) 0.056(2) Uani 1 1 d . . . . .
C112 C 0.7934(5) 0.5290(6) 0.1262(5) 0.062(3) Uani 1 1 d . . . . .
C113 C 0.8198(6) 0.5876(6) 0.1363(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.8516 0.5928 0.1248 0.087 Uiso 1 1 calc R U . . .
C114 C 0.7991(6) 0.6416(6) 0.1644(6) 0.074(4) Uani 1 1 d . . . . .
C115 C 0.7544(6) 0.6332(7) 0.1824(6) 0.076(4) Uani 1 1 d . . . . .
H11B H 0.7408 0.6686 0.2009 0.092 Uiso 1 1 calc R U . . .
C116 C 0.7286(6) 0.5730(6) 0.1736(6) 0.069(3) Uani 1 1 d . . . . .
C117 C 0.6803(8) 0.5644(8) 0.1971(10) 0.111(7) Uani 1 1 d . . . . .
H11C H 0.6866 0.5812 0.2371 0.167 Uiso 1 1 calc R U . . .
H11D H 0.6712 0.5173 0.1967 0.167 Uiso 1 1 calc R U . . .
H11E H 0.6518 0.5892 0.1726 0.167 Uiso 1 1 calc R U . . .
C118 C 0.8150(6) 0.4737(7) 0.0984(7) 0.084(4) Uani 1 1 d . . . . .
H11F H 0.8422 0.4903 0.0803 0.125 Uiso 1 1 calc R U . . .
H11G H 0.7876 0.4535 0.0686 0.125 Uiso 1 1 calc R U . . .
H11H H 0.8294 0.4404 0.1279 0.125 Uiso 1 1 calc R U . . .
C119 C 0.8295(9) 0.7073(8) 0.1778(8) 0.100(6) Uani 1 1 d . . . . .
H11I H 0.8276 0.7229 0.2167 0.151 Uiso 1 1 calc R U . . .
H11J H 0.8144 0.7407 0.1488 0.151 Uiso 1 1 calc R U . . .
H11K H 0.8656 0.6998 0.1765 0.151 Uiso 1 1 calc R U . . .
C121 C 0.6087(4) 0.3356(5) 0.0336(5) 0.057(2) Uani 1 1 d . . . . .
C122 C 0.5550(5) 0.3421(7) 0.0307(6) 0.068(3) Uani 1 1 d . . . . .
C123 C 0.5197(7) 0.3126(8) -0.0120(7) 0.083(4) Uiso 1 1 d . . . . .
H12A H 0.4839 0.3169 -0.0131 0.100 Uiso 1 1 calc R U . . .
C124 C 0.5358(7) 0.2767(8) -0.0535(8) 0.097(6) Uani 1 1 d . . . . .
C125 C 0.5884(7) 0.2704(7) -0.0546(7) 0.084(4) Uani 1 1 d . . . . .
H12B H 0.5988 0.2471 -0.0851 0.101 Uiso 1 1 calc R U . . .
C126 C 0.6243(6) 0.2992(6) -0.0101(6) 0.068(3) Uani 1 1 d . . . . .
C127 C 0.5380(5) 0.3849(8) 0.0747(7) 0.084(4) Uani 1 1 d . U . . .
H12C H 0.5021 0.3984 0.0597 0.126 Uiso 1 1 calc R U . . .
H12D H 0.5599 0.4243 0.0822 0.126 Uiso 1 1 calc R U . . .
H12E H 0.5407 0.3600 0.1111 0.126 Uiso 1 1 calc R U . . .
C128 C 0.4956(10) 0.2377(11) -0.1021(10) 0.135(10) Uani 1 1 d . U . . .
H12F H 0.4650 0.2652 -0.1159 0.203 Uiso 1 1 calc R U . . .
H12G H 0.4857 0.1965 -0.0856 0.203 Uiso 1 1 calc R U . . .
H12H H 0.5115 0.2275 -0.1349 0.203 Uiso 1 1 calc R U . . .
C129 C 0.6821(6) 0.2929(6) -0.0107(7) 0.078(4) Uani 1 1 d . . . . .
H12I H 0.6857 0.2684 -0.0455 0.117 Uiso 1 1 calc R U . . .
H12J H 0.7001 0.2691 0.0243 0.117 Uiso 1 1 calc R U . . .
H12K H 0.6971 0.3372 -0.0112 0.117 Uiso 1 1 calc R U . . .
C211 C 0.8589(3) 0.1744(5) 0.4520(4) 0.046(2) Uani 1 1 d . . . . .
C212 C 0.8504(4) 0.2042(5) 0.5023(5) 0.050(2) Uani 1 1 d . . . . .
C213 C 0.8460(4) 0.1627(6) 0.5491(5) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.8407 0.1822 0.5840 0.071 Uiso 1 1 calc R U . . .
C214 C 0.8491(5) 0.0933(6) 0.5459(6) 0.072(3) Uani 1 1 d . . . . .
C215 C 0.8589(5) 0.0668(5) 0.4956(6) 0.065(3) Uani 1 1 d . . . . .
H21B H 0.8625 0.0201 0.4934 0.078 Uiso 1 1 calc R U . . .
C216 C 0.8639(4) 0.1044(5) 0.4484(6) 0.059(3) Uani 1 1 d . . . . .
C217 C 0.8451(5) 0.2790(6) 0.5066(6) 0.062(3) Uani 1 1 d . . . . .
H21C H 0.8483 0.2916 0.5475 0.093 Uiso 1 1 calc R U . . .
H21D H 0.8113 0.2929 0.4837 0.093 Uiso 1 1 calc R U . . .
H21E H 0.8723 0.3008 0.4913 0.093 Uiso 1 1 calc R U . . .
C218 C 0.8420(8) 0.0513(9) 0.5972(8) 0.100(5) Uani 1 1 d . . . . .
H21F H 0.8500 0.0049 0.5905 0.151 Uiso 1 1 calc R U . . .
H21G H 0.8063 0.0548 0.6013 0.151 Uiso 1 1 calc R U . . .
H21H H 0.8653 0.0671 0.6330 0.151 Uiso 1 1 calc R U . . .
C219 C 0.8733(5) 0.0733(6) 0.3936(6) 0.070(3) Uani 1 1 d . . . . .
H21I H 0.8836 0.0270 0.4013 0.105 Uiso 1 1 calc R U . . .
H21J H 0.9008 0.0975 0.3810 0.105 Uiso 1 1 calc R U . . .
H21K H 0.8417 0.0753 0.3630 0.105 Uiso 1 1 calc R U . . .
C221 C 0.9230(4) 0.3459(6) 0.2958(5) 0.058(3) Uani 1 1 d . . . . .
C222 C 0.9324(4) 0.3265(7) 0.2420(5) 0.062(3) Uani 1 1 d . . . . .
C223 C 0.9583(5) 0.3727(9) 0.2126(7) 0.084(5) Uani 1 1 d . . . . .
H22A H 0.9641 0.3610 0.1755 0.101 Uiso 1 1 calc R U . . .
C224 C 0.9748(6) 0.4315(8) 0.2351(9) 0.095(6) Uani 1 1 d . . . . .
C225 C 0.9684(5) 0.4478(9) 0.2908(8) 0.089(5) Uani 1 1 d . . . . .
H22B H 0.9822 0.4881 0.3085 0.107 Uiso 1 1 calc R U . . .
C226 C 0.9414(4) 0.4048(6) 0.3212(6) 0.065(3) Uani 1 1 d . . . . .
C227 C 0.9335(6) 0.4264(7) 0.3781(7) 0.082(4) Uani 1 1 d . . . . .
H22C H 0.8991 0.4129 0.3821 0.124 Uiso 1 1 calc R U . . .
H22D H 0.9365 0.4747 0.3810 0.124 Uiso 1 1 calc R U . . .
H22E H 0.9596 0.4060 0.4092 0.124 Uiso 1 1 calc R U . . .
C228 C 1.0040(8) 0.4860(10) 0.2080(10) 0.114(6) Uani 1 1 d . U . . .
H22F H 1.0145 0.4680 0.1738 0.170 Uiso 1 1 calc R U . . .
H22G H 1.0346 0.5002 0.2369 0.170 Uiso 1 1 calc R U . . .
H22H H 0.9812 0.5241 0.1963 0.170 Uiso 1 1 calc R U . . .
C229 C 0.9192(5) 0.2614(8) 0.2174(6) 0.080(4) Uani 1 1 d . . . . .
H22I H 0.9325 0.2563 0.1821 0.120 Uiso 1 1 calc R U . . .
H22J H 0.8817 0.2562 0.2077 0.120 Uiso 1 1 calc R U . . .
H22K H 0.9346 0.2275 0.2459 0.120 Uiso 1 1 calc R U . . .
C311 C 0.7517(5) 0.5127(5) 0.4066(5) 0.054(2) Uani 1 1 d . . . . .
C312 C 0.8041(5) 0.5091(6) 0.4319(5) 0.061(3) Uani 1 1 d . . . . .
C313 C 0.8354(6) 0.5647(6) 0.4310(6) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.8713 0.5621 0.4478 0.083 Uiso 1 1 calc R U . . .
C314 C 0.8145(7) 0.6240(6) 0.4058(7) 0.082(4) Uani 1 1 d . . . . .
C315 C 0.7617(6) 0.6269(6) 0.3852(6) 0.073(4) Uani 1 1 d . . . . .
H31B H 0.7469 0.6680 0.3706 0.087 Uiso 1 1 calc R U . . .
C316 C 0.7290(6) 0.5732(6) 0.3846(5) 0.069(3) Uani 1 1 d . . . . .
C317 C 0.8287(5) 0.4435(6) 0.4588(6) 0.064(3) Uani 1 1 d . . . . .
H31C H 0.8634 0.4524 0.4822 0.095 Uiso 1 1 calc R U . . .
H31D H 0.8309 0.4123 0.4276 0.095 Uiso 1 1 calc R U . . .
H31E H 0.8075 0.4244 0.4837 0.095 Uiso 1 1 calc R U . . .
C318 C 0.6720(7) 0.5795(6) 0.3588(7) 0.083(4) Uani 1 1 d . . . . .
H31F H 0.6613 0.5452 0.3290 0.125 Uiso 1 1 calc R U . . .
H31G H 0.6646 0.6233 0.3411 0.125 Uiso 1 1 calc R U . . .
H31H H 0.6529 0.5739 0.3896 0.125 Uiso 1 1 calc R U . . .
C319 C 0.8512(8) 0.6833(8) 0.4055(8) 0.097(5) Uani 1 1 d . U . . .
H31I H 0.8327 0.7189 0.3812 0.146 Uiso 1 1 calc R U . . .
H31J H 0.8806 0.6691 0.3898 0.146 Uiso 1 1 calc R U . . .
H31K H 0.8637 0.6996 0.4454 0.146 Uiso 1 1 calc R U . . .
C321 C 0.6294(4) 0.3105(4) 0.4623(4) 0.0420(17) Uiso 1 1 d . . . . .
C322 C 0.6540(4) 0.2751(4) 0.5123(4) 0.0450(18) Uiso 1 1 d . . . . .
C323 C 0.6240(4) 0.2406(5) 0.5430(5) 0.057(2) Uiso 1 1 d . . . . .
H32A H 0.6402 0.2150 0.5759 0.068 Uiso 1 1 calc R U . . .
C324 C 0.5698(5) 0.2428(6) 0.5265(5) 0.059(2) Uiso 1 1 d . . . . .
C325 C 0.5467(4) 0.2787(5) 0.4783(5) 0.051(2) Uiso 1 1 d . . . . .
H32B H 0.5101 0.2800 0.4670 0.061 Uiso 1 1 calc R U . . .
C326 C 0.5756(4) 0.3133(5) 0.4454(4) 0.049(2) Uiso 1 1 d . . . . .
C327 C 0.7121(4) 0.2745(5) 0.5320(5) 0.052(2) Uiso 1 1 d . . . . .
H32C H 0.7225 0.2410 0.5625 0.078 Uiso 1 1 calc R U . . .
H32D H 0.7241 0.3182 0.5474 0.078 Uiso 1 1 calc R U . . .
H32E H 0.7273 0.2638 0.4988 0.078 Uiso 1 1 calc R U . . .
C328 C 0.5384(5) 0.2039(6) 0.5612(6) 0.069(3) Uiso 1 1 d . . . . .
H32F H 0.5193 0.1688 0.5368 0.104 Uiso 1 1 calc R U . . .
H32G H 0.5140 0.2336 0.5741 0.104 Uiso 1 1 calc R U . . .
H32H H 0.5614 0.1841 0.5953 0.104 Uiso 1 1 calc R U . . .
C329 C 0.5475(4) 0.3511(5) 0.3920(5) 0.055(2) Uiso 1 1 d . . . . .
H32I H 0.5103 0.3466 0.3880 0.083 Uiso 1 1 calc R U . . .
H32J H 0.5572 0.3332 0.3573 0.083 Uiso 1 1 calc R U . . .
H32K H 0.5571 0.3981 0.3963 0.083 Uiso 1 1 calc R U . . .
C411 C 0.7656(5) 0.1246(5) 0.1297(5) 0.058(3) Uani 1 1 d . . . . .
C412 C 0.8200(6) 0.1216(6) 0.1522(7) 0.076(4) Uani 1 1 d . . . . .
C413 C 0.8507(6) 0.1243(8) 0.1107(9) 0.093(5) Uani 1 1 d . U . . .
H41A H 0.8871 0.1248 0.1244 0.112 Uiso 1 1 calc R U . . .
C414 C 0.8311(6) 0.1261(7) 0.0518(8) 0.084(5) Uani 1 1 d . . . . .
C415 C 0.7780(8) 0.1273(6) 0.0318(7) 0.093(6) Uani 1 1 d . . . . .
H41B H 0.7637 0.1290 -0.0089 0.112 Uiso 1 1 calc R U . . .
C416 C 0.7452(5) 0.1260(6) 0.0700(6) 0.066(3) Uani 1 1 d . . . . .
C417 C 0.8423(6) 0.1145(8) 0.2158(8) 0.090(4) Uani 1 1 d . . . . .
H41C H 0.8799 0.1171 0.2231 0.135 Uiso 1 1 calc R U . . .
H41D H 0.8323 0.0715 0.2292 0.135 Uiso 1 1 calc R U . . .
H41E H 0.8293 0.1501 0.2370 0.135 Uiso 1 1 calc R U . . .
C418 C 0.8696(7) 0.1317(9) 0.0131(8) 0.098(5) Uani 1 1 d . U . . .
H41F H 0.8540 0.1146 -0.0258 0.148 Uiso 1 1 calc R U . . .
H41G H 0.9005 0.1058 0.0300 0.148 Uiso 1 1 calc R U . . .
H41H H 0.8791 0.1782 0.0101 0.148 Uiso 1 1 calc R U . . .
C419 C 0.6881(6) 0.1287(7) 0.0460(5) 0.076(4) Uani 1 1 d . . . . .
H41I H 0.6711 0.0961 0.0662 0.114 Uiso 1 1 calc R U . . .
H41J H 0.6806 0.1185 0.0042 0.114 Uiso 1 1 calc R U . . .
H41K H 0.6754 0.1731 0.0519 0.114 Uiso 1 1 calc R U . . .
C421 C 0.6492(4) 0.0431(4) 0.2864(4) 0.047(2) Uani 1 1 d . . . . .
C422 C 0.6797(5) 0.0091(5) 0.3327(5) 0.055(2) Uani 1 1 d . . . . .
C423 C 0.6550(5) -0.0260(6) 0.3702(6) 0.067(3) Uani 1 1 d . . . . .
H42A H 0.6754 -0.0461 0.4041 0.081 Uiso 1 1 calc R U . . .
C424 C 0.6020(6) -0.0322(6) 0.3593(6) 0.069(3) Uani 1 1 d . . . . .
C425 C 0.5732(4) -0.0003(5) 0.3122(5) 0.056(2) Uani 1 1 d . . . . .
H42B H 0.5367 -0.0040 0.3046 0.067 Uiso 1 1 calc R U . . .
C426 C 0.5955(4) 0.0380(5) 0.2746(4) 0.048(2) Uani 1 1 d . . . . .
C427 C 0.7375(5) 0.0110(6) 0.3459(6) 0.066(3) Uani 1 1 d . . . . .
H42C H 0.7495 0.0030 0.3101 0.100 Uiso 1 1 calc R U . . .
H42D H 0.7513 -0.0232 0.3747 0.100 Uiso 1 1 calc R U . . .
H42E H 0.7495 0.0546 0.3616 0.100 Uiso 1 1 calc R U . . .
C428 C 0.5767(8) -0.0698(8) 0.4014(8) 0.099(5) Uani 1 1 d . . . . .
H42F H 0.5429 -0.0503 0.4010 0.148 Uiso 1 1 calc R U . . .
H42G H 0.5985 -0.0669 0.4408 0.148 Uiso 1 1 calc R U . . .
H42H H 0.5724 -0.1164 0.3895 0.148 Uiso 1 1 calc R U . . .
C429 C 0.5620(4) 0.0727(6) 0.2232(5) 0.060(3) Uani 1 1 d . . . . .
H42I H 0.5262 0.0583 0.2189 0.089 Uiso 1 1 calc R U . . .
H42J H 0.5738 0.0617 0.1877 0.089 Uiso 1 1 calc R U . . .
H42K H 0.5642 0.1207 0.2294 0.089 Uiso 1 1 calc R U . . .
C511 C 1.0495(4) 0.1616(6) 0.3207(5) 0.053(2) Uani 1 1 d . . . . .
C512 C 1.0303(4) 0.1002(6) 0.3349(6) 0.066(3) Uani 1 1 d . . . . .
C513 C 1.0051(5) 0.0589(8) 0.2914(8) 0.084(4) Uani 1 1 d . . . . .
H51A H 0.9921 0.0179 0.3018 0.100 Uiso 1 1 calc R U . . .
C514 C 0.9982(6) 0.0741(8) 0.2354(8) 0.086(4) Uani 1 1 d . U . . .
C515 C 1.0158(5) 0.1376(9) 0.2191(6) 0.090(5) Uani 1 1 d . . . . .
H51B H 1.0109 0.1493 0.1792 0.108 Uiso 1 1 calc R U . . .
C516 C 1.0401(4) 0.1815(8) 0.2625(5) 0.069(3) Uani 1 1 d . . . . .
C517 C 1.0370(5) 0.0783(7) 0.3978(7) 0.077(4) Uani 1 1 d . . . . .
H51C H 1.0358 0.0298 0.3995 0.115 Uiso 1 1 calc R U . . .
H51D H 1.0093 0.0970 0.4140 0.115 Uiso 1 1 calc R U . . .
H51E H 1.0704 0.0939 0.4204 0.115 Uiso 1 1 calc R U . . .
C518 C 0.9712(8) 0.0283(9) 0.1878(9) 0.111(6) Uani 1 1 d . U . . .
H51F H 0.9904 -0.0135 0.1900 0.166 Uiso 1 1 calc R U . . .
H51G H 0.9696 0.0490 0.1498 0.166 Uiso 1 1 calc R U . . .
H51H H 0.9362 0.0194 0.1926 0.166 Uiso 1 1 calc R U . . .
C519 C 1.0539(5) 0.2472(7) 0.2452(5) 0.068(3) Uani 1 1 d . . . . .
H51I H 1.0416 0.2524 0.2030 0.102 Uiso 1 1 calc R U . . .
H51J H 1.0915 0.2523 0.2556 0.102 Uiso 1 1 calc R U . . .
H51K H 1.0379 0.2809 0.2654 0.102 Uiso 1 1 calc R U . . .
C521 C 1.1177(3) 0.3272(4) 0.5111(4) 0.0385(17) Uani 1 1 d . . . . .
C522 C 1.1090(4) 0.3965(4) 0.5061(5) 0.048(2) Uani 1 1 d . . . . .
C523 C 1.1124(5) 0.4313(5) 0.5580(6) 0.067(3) Uani 1 1 d . . . . .
H52A H 1.1064 0.4777 0.5554 0.080 Uiso 1 1 calc R U . . .
C524 C 1.1237(5) 0.4039(6) 0.6122(6) 0.063(3) Uani 1 1 d . . . . .
C525 C 1.1329(5) 0.3377(6) 0.6155(5) 0.059(3) Uani 1 1 d . . . . .
H52B H 1.1416 0.3175 0.6529 0.070 Uiso 1 1 calc R U . . .
C526 C 1.1300(4) 0.2970(4) 0.5652(4) 0.045(2) Uani 1 1 d . . . . .
C527 C 1.0957(5) 0.4297(5) 0.4489(6) 0.065(3) Uani 1 1 d . . . . .
H52C H 1.0920 0.4774 0.4546 0.097 Uiso 1 1 calc R U . . .
H52D H 1.0631 0.4118 0.4262 0.097 Uiso 1 1 calc R U . . .
H52E H 1.1231 0.4219 0.4280 0.097 Uiso 1 1 calc R U . . .
C528 C 1.1279(7) 0.4450(8) 0.6674(7) 0.091(5) Uani 1 1 d . . . . .
H52F H 1.1531 0.4805 0.6682 0.136 Uiso 1 1 calc R U . . .
H52G H 1.1389 0.4165 0.7017 0.136 Uiso 1 1 calc R U . . .
H52H H 1.0942 0.4643 0.6678 0.136 Uiso 1 1 calc R U . . .
C529 C 1.1387(5) 0.2248(5) 0.5722(5) 0.055(2) Uani 1 1 d . . . . .
H52I H 1.1139 0.2013 0.5417 0.083 Uiso 1 1 calc R U . . .
H52J H 1.1339 0.2110 0.6105 0.083 Uiso 1 1 calc R U . . .
H52K H 1.1738 0.2142 0.5689 0.083 Uiso 1 1 calc R U . . .
C611 C 1.2109(4) 0.3747(4) 0.2232(4) 0.047(2) Uani 1 1 d . . . . .
C612 C 1.2333(5) 0.3670(5) 0.1757(4) 0.053(2) Uani 1 1 d . . . . .
C613 C 1.2041(5) 0.3652(5) 0.1202(5) 0.065(3) Uani 1 1 d . . . . .
H61A H 1.2205 0.3600 0.0885 0.078 Uiso 1 1 calc R U . . .
C614 C 1.1505(6) 0.3708(6) 0.1090(5) 0.075(4) Uani 1 1 d . . . . .
C615 C 1.1270(5) 0.3783(6) 0.1562(7) 0.075(4) Uani 1 1 d . . . . .
H61B H 1.0905 0.3812 0.1493 0.090 Uiso 1 1 calc R U . . .
C616 C 1.1570(5) 0.3815(6) 0.2147(6) 0.062(3) Uani 1 1 d . . . . .
C617 C 1.2901(5) 0.3601(7) 0.1849(5) 0.064(3) Uani 1 1 d . . . . .
H61C H 1.2992 0.3517 0.1475 0.096 Uiso 1 1 calc R U . . .
H61D H 1.3018 0.3231 0.2115 0.096 Uiso 1 1 calc R U . . .
H61E H 1.3067 0.4011 0.2019 0.096 Uiso 1 1 calc R U . . .
C618 C 1.1151(7) 0.3680(8) 0.0484(7) 0.094(5) Uani 1 1 d . U . . .
H61F H 1.0804 0.3545 0.0517 0.141 Uiso 1 1 calc R U . . .
H61G H 1.1286 0.3358 0.0245 0.141 Uiso 1 1 calc R U . . .
H61H H 1.1134 0.4118 0.0302 0.141 Uiso 1 1 calc R U . . .
C619 C 1.1312(5) 0.3931(8) 0.2644(7) 0.080(4) Uani 1 1 d . . . . .
H61I H 1.1415 0.3585 0.2938 0.120 Uiso 1 1 calc R U . . .
H61J H 1.0937 0.3921 0.2499 0.120 Uiso 1 1 calc R U . . .
H61K H 1.1414 0.4365 0.2819 0.120 Uiso 1 1 calc R U . . .
C621 C 1.3224(4) 0.4621(4) 0.4379(4) 0.0425(19) Uani 1 1 d . . . . .
C622 C 1.3761(4) 0.4695(4) 0.4548(4) 0.0412(18) Uani 1 1 d . . . . .
C623 C 1.3967(4) 0.5108(5) 0.5021(5) 0.053(2) Uani 1 1 d . . . . .
H62A H 1.4330 0.5167 0.5133 0.063 Uiso 1 1 calc R U . . .
C624 C 1.3654(5) 0.5432(5) 0.5329(6) 0.063(3) Uani 1 1 d . . . . .
C625 C 1.3124(5) 0.5355(5) 0.5157(6) 0.060(3) Uani 1 1 d . . . . .
H62B H 1.2907 0.5574 0.5369 0.072 Uiso 1 1 calc R U . . .
C626 C 1.2900(4) 0.4960(4) 0.4677(5) 0.050(2) Uani 1 1 d . . . . .
C627 C 1.4115(4) 0.4352(5) 0.4235(4) 0.049(2) Uani 1 1 d . . . . .
H62C H 1.4473 0.4465 0.4418 0.073 Uiso 1 1 calc R U . . .
H62D H 1.4038 0.4493 0.3827 0.073 Uiso 1 1 calc R U . . .
H62E H 1.4067 0.3872 0.4254 0.073 Uiso 1 1 calc R U . . .
C628 C 1.3882(7) 0.5830(8) 0.5865(8) 0.101(6) Uani 1 1 d . . . . .
H62F H 1.3746 0.5667 0.6194 0.152 Uiso 1 1 calc R U . . .
H62G H 1.3790 0.6297 0.5795 0.152 Uiso 1 1 calc R U . . .
H62H H 1.4258 0.5783 0.5956 0.152 Uiso 1 1 calc R U . . .
C629 C 1.2324(4) 0.4911(5) 0.4497(5) 0.057(2) Uani 1 1 d . . . . .
H62I H 1.2224 0.4446 0.4422 0.086 Uiso 1 1 calc R U . . .
H62J H 1.2200 0.5171 0.4141 0.086 Uiso 1 1 calc R U . . .
H62K H 1.2171 0.5083 0.4809 0.086 Uiso 1 1 calc R U . . .
C711 C 1.2247(4) -0.0214(4) 0.2621(4) 0.0428(19) Uani 1 1 d . . . . .
C712 C 1.2390(4) -0.0714(5) 0.3046(5) 0.053(2) Uani 1 1 d . . . . .
C713 C 1.2137(5) -0.1305(5) 0.2996(5) 0.062(3) Uani 1 1 d . . . . .
H71A H 1.2249 -0.1645 0.3274 0.074 Uiso 1 1 calc R U . . .
C714 C 1.1715(5) -0.1411(5) 0.2540(6) 0.062(3) Uani 1 1 d . . . . .
C715 C 1.1555(5) -0.0934(5) 0.2146(5) 0.059(3) Uani 1 1 d . . . . .
H71B H 1.1260 -0.1015 0.1843 0.071 Uiso 1 1 calc R U . . .
C716 C 1.1811(4) -0.0302(5) 0.2165(4) 0.051(2) Uani 1 1 d . . . . .
C717 C 1.2846(5) -0.0604(6) 0.3561(6) 0.068(3) Uani 1 1 d . . . . .
H71C H 1.2956 -0.1030 0.3749 0.102 Uiso 1 1 calc R U . . .
H71D H 1.2743 -0.0306 0.3843 0.102 Uiso 1 1 calc R U . . .
H71E H 1.3133 -0.0407 0.3422 0.102 Uiso 1 1 calc R U . . .
C718 C 1.1423(8) -0.2080(6) 0.2489(7) 0.087(5) Uani 1 1 d . . . . .
H71F H 1.1115 -0.2055 0.2171 0.130 Uiso 1 1 calc R U . . .
H71G H 1.1321 -0.2173 0.2856 0.130 Uiso 1 1 calc R U . . .
H71H H 1.1649 -0.2435 0.2409 0.130 Uiso 1 1 calc R U . . .
C719 C 1.1619(5) 0.0227(6) 0.1746(6) 0.068(3) Uani 1 1 d . . . . .
H71I H 1.1661 0.0655 0.1947 0.102 Uiso 1 1 calc R U . . .
H71J H 1.1253 0.0152 0.1572 0.102 Uiso 1 1 calc R U . . .
H71K H 1.1815 0.0228 0.1440 0.102 Uiso 1 1 calc R U . . .
C721 C 1.3574(3) 0.1605(4) 0.2038(4) 0.0414(18) Uani 1 1 d . . . . .
C722 C 1.4106(4) 0.1619(4) 0.2213(4) 0.0457(19) Uani 1 1 d . . . . .
C723 C 1.4399(4) 0.1884(5) 0.1854(5) 0.052(2) Uani 1 1 d . . . . .
H72A H 1.4764 0.1887 0.1976 0.062 Uiso 1 1 calc R U . . .
C724 C 1.4157(5) 0.2149(5) 0.1307(5) 0.058(3) Uani 1 1 d . . . . .
C725 C 1.3629(4) 0.2145(5) 0.1141(4) 0.051(2) Uani 1 1 d . . . . .
H72B H 1.3467 0.2330 0.0774 0.061 Uiso 1 1 calc R U . . .
C726 C 1.3327(4) 0.1884(5) 0.1485(4) 0.0454(19) Uani 1 1 d . . . . .
C727 C 1.4379(4) 0.1332(6) 0.2792(5) 0.057(2) Uani 1 1 d . . . . .
H72C H 1.4241 0.0890 0.2838 0.086 Uiso 1 1 calc R U . . .
H72D H 1.4324 0.1621 0.3107 0.086 Uiso 1 1 calc R U . . .
H72E H 1.4749 0.1299 0.2806 0.086 Uiso 1 1 calc R U . . .
C728 C 1.4492(6) 0.2423(7) 0.0913(7) 0.081(4) Uani 1 1 d . . . . .
H72F H 1.4399 0.2887 0.0820 0.121 Uiso 1 1 calc R U . . .
H72G H 1.4435 0.2163 0.0553 0.121 Uiso 1 1 calc R U . . .
H72H H 1.4855 0.2395 0.1115 0.121 Uiso 1 1 calc R U . . .
C729 C 1.2748(4) 0.1907(6) 0.1288(5) 0.054(2) Uani 1 1 d . . . . .
H72I H 1.2652 0.2140 0.0915 0.081 Uiso 1 1 calc R U . . .
H72J H 1.2604 0.2141 0.1580 0.081 Uiso 1 1 calc R U . . .
H72K H 1.2611 0.1454 0.1243 0.081 Uiso 1 1 calc R U . . .
C811 C 1.3520(4) 0.1975(4) 0.6274(4) 0.0433(19) Uani 1 1 d . . . . .
C812 C 1.4046(4) 0.1904(5) 0.6327(5) 0.054(2) Uani 1 1 d . . . . .
C813 C 1.4385(5) 0.2284(6) 0.6741(5) 0.065(3) Uani 1 1 d . . . . .
H81A H 1.4746 0.2243 0.6773 0.078 Uiso 1 1 calc R U . . .
C814 C 1.4207(7) 0.2713(6) 0.7098(6) 0.084(5) Uani 1 1 d . . . . .
C815 C 1.3688(7) 0.2782(6) 0.7044(5) 0.072(4) Uani 1 1 d . . . . .
H81B H 1.3565 0.3094 0.7283 0.086 Uiso 1 1 calc R U . . .
C816 C 1.3330(5) 0.2402(5) 0.6645(4) 0.055(2) Uani 1 1 d . . . . .
C817 C 1.4258(4) 0.1426(5) 0.5933(5) 0.055(2) Uani 1 1 d . . . . .
H81C H 1.4079 0.1000 0.5918 0.082 Uiso 1 1 calc R U . . .
H81D H 1.4628 0.1360 0.6089 0.082 Uiso 1 1 calc R U . . .
H81E H 1.4203 0.1612 0.5539 0.082 Uiso 1 1 calc R U . . .
C818 C 1.4579(8) 0.3146(8) 0.7531(8) 0.099(5) Uani 1 1 d . U . . .
H81F H 1.4383 0.3456 0.7719 0.149 Uiso 1 1 calc R U . . .
H81G H 1.4799 0.3396 0.7325 0.149 Uiso 1 1 calc R U . . .
H81H H 1.4795 0.2865 0.7828 0.149 Uiso 1 1 calc R U . . .
C819 C 1.2759(6) 0.2454(6) 0.6630(5) 0.068(3) Uani 1 1 d . . . . .
H81I H 1.2572 0.2570 0.6236 0.102 Uiso 1 1 calc R U . . .
H81J H 1.2703 0.2797 0.6904 0.102 Uiso 1 1 calc R U . . .
H81K H 1.2634 0.2028 0.6742 0.102 Uiso 1 1 calc R U . . .
C821 C 1.2282(4) -0.0069(4) 0.5178(4) 0.0426(19) Uani 1 1 d . . . . .
C822 C 1.1750(5) -0.0093(5) 0.5145(5) 0.054(2) Uani 1 1 d . . . . .
C823 C 1.1490(6) -0.0696(6) 0.4968(5) 0.066(3) Uani 1 1 d . . . . .
H82A H 1.1128 -0.0724 0.4933 0.080 Uiso 1 1 calc R U . . .
C824 C 1.1757(8) -0.1243(5) 0.4846(6) 0.083(5) Uani 1 1 d . . . . .
C825 C 1.2272(6) -0.1219(5) 0.4894(5) 0.065(3) Uani 1 1 d . . . . .
H82B H 1.2450 -0.1604 0.4815 0.078 Uiso 1 1 calc R U . . .
C826 C 1.2544(5) -0.0638(4) 0.5057(4) 0.056(3) Uani 1 1 d . . . . .
C827 C 1.1463(4) 0.0510(6) 0.5281(5) 0.058(3) Uani 1 1 d . . . . .
H82C H 1.1510 0.0875 0.5023 0.087 Uiso 1 1 calc R U . . .
H82D H 1.1597 0.0641 0.5688 0.087 Uiso 1 1 calc R U . . .
H82E H 1.1095 0.0406 0.5220 0.087 Uiso 1 1 calc R U . . .
C828 C 1.1435(8) -0.1866(7) 0.4621(7) 0.090(4) Uani 1 1 d . U . . .
H82F H 1.1596 -0.2256 0.4835 0.135 Uiso 1 1 calc R U . . .
H82G H 1.1422 -0.1924 0.4205 0.135 Uiso 1 1 calc R U . . .
H82H H 1.1085 -0.1813 0.4681 0.135 Uiso 1 1 calc R U . . .
C829 C 1.3120(6) -0.0648(6) 0.5126(5) 0.070(3) Uani 1 1 d . . . . .
H82I H 1.3223 -0.1063 0.4969 0.106 Uiso 1 1 calc R U . . .
H82J H 1.3288 -0.0614 0.5540 0.106 Uiso 1 1 calc R U . . .
H82K H 1.3225 -0.0273 0.4915 0.106 Uiso 1 1 calc R U . . .
N5 N 0.7140(3) 0.1509(4) 0.4249(3) 0.0444(16) Uani 1 1 d . . . . .
C5A C 0.7120(4) 0.1164(6) 0.4599(5) 0.054(2) Uani 1 1 d . . . . .
C5B C 0.7108(6) 0.0699(7) 0.5079(6) 0.075(4) Uani 1 1 d . . . . .
H5B1 H 0.7364 0.0350 0.5085 0.113 Uiso 1 1 calc R U . . .
H5B2 H 0.6764 0.0501 0.5021 0.113 Uiso 1 1 calc R U . . .
H5B3 H 0.7187 0.0939 0.5451 0.113 Uiso 1 1 calc R U . . .
N7 N 0.8167(4) 0.4755(5) 0.2843(4) 0.060(2) Uani 1 1 d . . . . .
C7A C 0.8428(4) 0.5187(6) 0.2863(5) 0.057(2) Uani 1 1 d . . . . .
C7B C 0.8782(5) 0.5764(6) 0.2910(7) 0.072(3) Uani 1 1 d . . . . .
H7B1 H 0.8581 0.6174 0.2854 0.108 Uiso 1 1 calc R U . . .
H7B2 H 0.8984 0.5731 0.2610 0.108 Uiso 1 1 calc R U . . .
H7B3 H 0.9015 0.5767 0.3296 0.108 Uiso 1 1 calc R U . . .
N8 N 0.7999(4) 0.2996(5) 0.1348(4) 0.060(2) Uani 1 1 d . . . . .
C8A C 0.8135(5) 0.3000(6) 0.0943(6) 0.067(3) Uani 1 1 d . . . . .
C8B C 0.8324(7) 0.3004(9) 0.0404(7) 0.092(5) Uani 1 1 d . . . . .
H8B1 H 0.8668 0.2806 0.0478 0.138 Uiso 1 1 calc R U . . .
H8B2 H 0.8341 0.3462 0.0270 0.138 Uiso 1 1 calc R U . . .
H8B3 H 0.8088 0.2748 0.0104 0.138 Uiso 1 1 calc R U . . .
N10A N 0.9895(4) 0.3266(5) 0.5067(5) 0.068(2) Uiso 1 1 d . . . . .
C10A C 0.9877(7) 0.3722(9) 0.5320(8) 0.096(5) Uiso 1 1 d . . . . .
C10B C 0.9815(12) 0.4449(15) 0.5570(14) 0.158(10) Uiso 1 1 d . . . . .
H10A H 0.9850 0.4781 0.5278 0.237 Uiso 1 1 calc R U . . .
H10B H 1.0081 0.4521 0.5925 0.237 Uiso 1 1 calc R U . . .
H10C H 0.9473 0.4490 0.5659 0.237 Uiso 1 1 calc R U . . .
N10B N 0.9900(4) 0.1709(5) 0.5047(5) 0.066(2) Uiso 1 1 d . . . . .
C10C C 0.9903(7) 0.1247(9) 0.5301(8) 0.087(4) Uiso 1 1 d . . . . .
C10D C 0.9923(12) 0.0656(15) 0.5598(14) 0.159(10) Uiso 1 1 d . . . . .
H10D H 1.0008 0.0296 0.5356 0.239 Uiso 1 1 calc R U . . .
H10E H 0.9588 0.0568 0.5689 0.239 Uiso 1 1 calc R U . . .
H10F H 1.0188 0.0683 0.5961 0.239 Uiso 1 1 calc R U . . .
N12 N 1.3842(3) 0.3152(4) 0.3083(4) 0.0467(17) Uani 1 1 d . . . . .
C12A C 1.4083(4) 0.3389(5) 0.2806(4) 0.046(2) Uani 1 1 d . . . . .
C12B C 1.4404(5) 0.3706(7) 0.2458(6) 0.076(4) Uani 1 1 d . . . . .
H12L H 1.4767 0.3602 0.2622 0.113 Uiso 1 1 calc R U . . .
H12M H 1.4354 0.4187 0.2462 0.113 Uiso 1 1 calc R U . . .
H12N H 1.4306 0.3544 0.2056 0.113 Uiso 1 1 calc R U . . .
N13 N 1.3836(3) 0.3248(4) 0.5385(3) 0.0429(16) Uani 1 1 d . . . . .
C13A C 1.3951(5) 0.3603(5) 0.5758(5) 0.056(2) Uani 1 1 d . . . . .
C13B C 1.4083(8) 0.4107(8) 0.6233(8) 0.097(5) Uani 1 1 d . U . . .
H13A H 1.4052 0.4552 0.6063 0.146 Uiso 1 1 calc R U . . .
H13B H 1.4437 0.4036 0.6453 0.146 Uiso 1 1 calc R U . . .
H13C H 1.3846 0.4063 0.6495 0.146 Uiso 1 1 calc R U . . .
N14 N 1.2603(3) 0.3596(4) 0.5474(3) 0.0422(16) Uani 1 1 d . . . . .
C14A C 1.2582(4) 0.3946(4) 0.5828(4) 0.0442(19) Uani 1 1 d . . . . .
C14B C 1.2556(5) 0.4417(6) 0.6307(5) 0.063(3) Uani 1 1 d . . . . .
H14I H 1.2234 0.4349 0.6435 0.094 Uiso 1 1 calc R U . . .
H14J H 1.2569 0.4873 0.6166 0.094 Uiso 1 1 calc R U . . .
H14K H 1.2850 0.4341 0.6635 0.094 Uiso 1 1 calc R U . . .
N15A N 1.3540(5) -0.0963(5) 0.2413(4) 0.069(3) Uani 1 1 d . . . . .
C15A C 1.3595(8) -0.1356(8) 0.2761(6) 0.098(6) Uani 1 1 d . . . . .
C15B C 1.3585(9) -0.1911(10) 0.3199(8) 0.106(5) Uani 1 1 d . U . . .
H15D H 1.3923 -0.2128 0.3297 0.158 Uiso 1 1 calc R U . . .
H15E H 1.3321 -0.2237 0.3027 0.158 Uiso 1 1 calc R U . . .
H15F H 1.3504 -0.1726 0.3553 0.158 Uiso 1 1 calc R U . . .
N15B N 1.3983(3) 0.0092(5) 0.1575(5) 0.059(2) Uani 1 1 d . . . . .
C15C C 1.4269(4) 0.0270(6) 0.1329(5) 0.060(3) Uani 1 1 d . . . . .
C15D C 1.4630(5) 0.0513(8) 0.0968(6) 0.080(4) Uani 1 1 d . . . . .
H15G H 1.4952 0.0261 0.1067 0.120 Uiso 1 1 calc R U . . .
H15H H 1.4702 0.0984 0.1048 0.120 Uiso 1 1 calc R U . . .
H15I H 1.4470 0.0453 0.0554 0.120 Uiso 1 1 calc R U . . .
N17 N 1.1544(3) 0.0321(4) 0.3623(4) 0.0494(18) Uani 1 1 d . . . . .
C17A C 1.1287(4) -0.0122(5) 0.3521(5) 0.053(2) Uani 1 1 d . . . . .
C17B C 1.0955(5) -0.0710(6) 0.3407(6) 0.072(3) Uani 1 1 d . . . . .
H17A H 1.1163 -0.1097 0.3357 0.108 Uiso 1 1 calc R U . . .
H17B H 1.0687 -0.0640 0.3052 0.108 Uiso 1 1 calc R U . . .
H17C H 1.0793 -0.0784 0.3737 0.108 Uiso 1 1 calc R U . . .
N21 N 0.5922(4) 0.1864(5) 0.1221(4) 0.055(2) Uani 1 1 d . . . . .
C21A C 0.5716(4) 0.1619(5) 0.0811(5) 0.053(2) Uani 1 1 d . . . . .
C21B C 0.5443(6) 0.1322(7) 0.0255(6) 0.071(3) Uani 1 1 d . . . . .
H21L H 0.5091 0.1496 0.0149 0.107 Uiso 1 1 calc R U . . .
H21M H 0.5432 0.0840 0.0297 0.107 Uiso 1 1 calc R U . . .
H21N H 0.5625 0.1434 -0.0051 0.107 Uiso 1 1 calc R U . . .
N24 N 0.5902(3) 0.1829(4) 0.3558(4) 0.0464(16) Uiso 1 1 d . . . . .
C24A C 0.5696(4) 0.1534(5) 0.3847(4) 0.0469(19) Uiso 1 1 d . . . . .
C24B C 0.5430(5) 0.1182(6) 0.4221(5) 0.062(3) Uiso 1 1 d . . . . .
H24A H 0.5680 0.1009 0.4559 0.092 Uiso 1 1 calc R U . . .
H24B H 0.5237 0.0813 0.4006 0.092 Uiso 1 1 calc R U . . .
H24C H 0.5191 0.1482 0.4354 0.092 Uiso 1 1 calc R U . . .
N32 N 1.1672(3) 0.1995(4) 0.2173(3) 0.0450(16) Uani 1 1 d . . . . .
C32A C 1.1491(4) 0.1978(5) 0.1707(5) 0.053(2) Uani 1 1 d . . . . .
C32B C 1.1260(7) 0.1933(7) 0.1077(5) 0.083(4) Uani 1 1 d . . . . .
H32L H 1.1143 0.1478 0.0978 0.124 Uiso 1 1 calc R U . . .
H32M H 1.1518 0.2056 0.0856 0.124 Uiso 1 1 calc R U . . .
H32N H 1.0965 0.2236 0.0977 0.124 Uiso 1 1 calc R U . . .
N91 N 0.5771(5) 0.4733(6) -0.0542(5) 0.075(3) Uiso 1 1 d . . . . .
C91A C 0.5443(6) 0.4541(7) -0.0902(7) 0.077(3) Uiso 1 1 d . . . . .
C91B C 0.5017(9) 0.4339(12) -0.1375(11) 0.126(7) Uiso 1 1 d . . . . .
H91A H 0.4776 0.4064 -0.1219 0.189 Uiso 1 1 calc R U . . .
H91B H 0.5151 0.4085 -0.1664 0.189 Uiso 1 1 calc R U . . .
H91C H 0.4837 0.4733 -0.1561 0.189 Uiso 1 1 calc R U . . .
N92 N 0.5982(5) 0.5695(6) 0.0461(5) 0.075(3) Uiso 1 1 d . . . . .
C92A C 0.5761(8) 0.5987(10) 0.0751(9) 0.099(5) Uiso 1 1 d . . . . .
C92B C 0.5424(13) 0.6277(17) 0.1097(14) 0.174(12) Uiso 1 1 d . . . . .
H92A H 0.5282 0.6695 0.0919 0.261 Uiso 1 1 calc R U . . .
H92B H 0.5623 0.6361 0.1494 0.261 Uiso 1 1 calc R U . . .
H92C H 0.5142 0.5969 0.1110 0.261 Uiso 1 1 calc DR U . . .
N1S N 1.4312(8) -0.0766(10) 0.4376(8) 0.121(5) Uiso 1 1 d . . . . .
C1S C 1.4179(7) -0.0218(9) 0.4298(8) 0.093(4) Uiso 1 1 d . . . . .
C2S C 1.4002(9) 0.0426(10) 0.4269(9) 0.108(6) Uiso 1 1 d . . . . .
H2SA H 1.4098 0.0653 0.3941 0.161 Uiso 1 1 calc R U . . .
H2SB H 1.4155 0.0657 0.4632 0.161 Uiso 1 1 calc R U . . .
H2SC H 1.3625 0.0425 0.4212 0.161 Uiso 1 1 calc R U . . .
N31S N 0.599(4) 0.246(5) 0.747(5) 0.13(3) Uiso 0.2 1 d . . P . .
C31S C 0.599(2) 0.209(3) 0.734(2) 0.053(11) Uiso 0.2 1 d . . P . .
C32S C 0.5984(15) 0.1354(17) 0.7208(17) 0.032(7) Uiso 0.2 1 d . . P . .
H32O H 0.5976 0.1286 0.6794 0.048 Uiso 0.2 1 calc R U P . .
H32P H 0.5675 0.1157 0.7301 0.048 Uiso 0.2 1 calc R U P . .
H32Q H 0.6292 0.1145 0.7445 0.048 Uiso 0.2 1 calc R U P . .
N2S N 1.3368(16) -0.249(2) 0.4506(18) 0.074(9) Uiso 0.3 1 d . . P . .
C21S C 1.348(2) -0.289(2) 0.436(2) 0.075(11) Uiso 0.3 1 d . . P . .
C22S C 1.3545(16) -0.3513(19) 0.4058(18) 0.060(8) Uiso 0.3 1 d . . P . .
H22L H 1.3505 -0.3887 0.4310 0.090 Uiso 0.3 1 calc R U P . .
H22M H 1.3889 -0.3526 0.3973 0.090 Uiso 0.3 1 calc R U P . .
H22N H 1.3283 -0.3541 0.3693 0.090 Uiso 0.3 1 calc R 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
Cu1A Br1A 2.245(9) . ?
Cu1A Br2A 2.223(11) . ?
Cu2A Br1A 2.144(9) . ?
Cu2A Br3A 2.218(12) . ?
C521 C522 1.418(12) . ?
C521 C526 1.385(14) . ?
C522 C523 1.396(15) . ?
C522 C527 1.474(16) . ?
C523 C524 1.362(19) . ?
Br2 Cu21 2.350(2) . ?
Br2 Cu22 2.295(13) . ?
C524 C525 1.357(16) . ?
C524 C528 1.525(15) . ?
Br5 Cu3A 2.5138(17) . ?
Br5 Cu3B 2.61(2) . ?
Br5 Cu4 2.4249(17) . ?
C525 C526 1.428(14) . ?
Br6 Cu12 2.5254(16) . ?
Br6 Cu13 2.4196(14) . ?
Cu21 Br11 2.395(3) . ?
Cu21 P43 2.180(3) . ?
C526 C529 1.479(13) . ?
Cu22 Br12 2.313(19) . ?
Cu22 P43 2.514(14) . ?
Cu3A Cu4 2.8637(19) . ?
Cu3A P12 2.276(3) . ?
Cu3A P41 2.545(3) . ?
Cu3A P42 2.462(3) . ?
Cu3A N21 2.003(10) . ?
Cu3B N31 1.93(3) . ?
Cu3B Cu4 2.902(19) . ?
Cu3B P31 2.81(2) . ?
Cu3B P32 2.54(2) . ?
N31 C31A 0.90(3) . ?
C31A C31B 1.49(2) . ?
Cu4 Cu5 2.5272(18) . ?
Cu4 P32 2.323(3) . ?
Cu4 P42 2.316(2) . ?
Cu4 N24 2.023(8) . ?
Cu5 P21 2.231(2) . ?
Cu5 P32 2.396(3) . ?
Cu5 P42 2.402(3) . ?
Cu5 N5 1.980(7) . ?
C611 C612 1.389(15) . ?
C611 C616 1.409(16) . ?
Cu7 Cu8 2.6628(19) . ?
Cu7 P11 2.287(3) . ?
Cu7 P22 2.357(3) . ?
Cu7 P31 2.268(2) . ?
Cu7 N7 1.973(9) . ?
C612 C613 1.363(15) . ?
C612 C617 1.485(17) . ?
Cu8 P11 2.510(3) . ?
Cu8 P22 2.325(3) . ?
Cu8 P41 2.301(2) . ?
Cu8 N8 1.970(9) . ?
C613 C614 1.39(2) . ?
Cu9 P13 2.221(3) . ?
Cu9 P33 2.233(3) 2_564 ?
Cu9 N91 2.035(13) . ?
Cu9 N92 1.990(12) . ?
Cu10 P23 2.231(3) . ?
Cu10 P53 2.230(2) . ?
Cu10 N10A 2.040(11) . ?
Cu10 N10B 2.047(11) . ?
C614 C615 1.40(2) . ?
C614 C618 1.526(18) . ?
Cu11 Cu18 2.6555(17) . ?
Cu11 P51 2.315(2) . ?
Cu11 P61 2.301(2) . ?
Cu11 P71 2.509(2) . ?
Cu11 N32 1.982(8) . ?
C615 C616 1.431(18) . ?
Cu12 Cu13 2.8718(17) . ?
Cu12 P61 2.538(2) . ?
Cu12 P62 2.469(2) . ?
Cu12 P72 2.282(2) . ?
Cu12 N12 2.005(8) . ?
Cu13 Cu14 2.5353(16) . ?
Cu13 P62 2.331(2) . ?
Cu13 P81 2.326(2) . ?
Cu13 N13 2.024(8) . ?
C616 C619 1.50(2) . ?
Cu14 P52 2.239(2) . ?
Cu14 P62 2.398(2) . ?
Cu14 P81 2.394(2) . ?
Cu14 N14 1.981(7) . ?
Cu15 P73 2.233(2) . ?
Cu15 P83 2.252(3) 2_554 ?
Cu15 N15A 2.044(10) . ?
Cu15 N15B 2.041(9) . ?
Cu16 Br4A 2.380(2) . ?
Cu16 Br3 2.347(2) . ?
Cu16 P63 2.178(2) . ?
Cu17 Br4B 2.38(3) . ?
Cu17 Br3 2.24(2) . ?
Cu17 P63 2.56(2) . ?
Cu18 P51 2.373(3) . ?
Cu18 P71 2.282(2) . ?
Cu18 P82 2.266(3) . ?
Cu18 N17 1.986(8) . ?
P11 P12 2.068(4) . ?
P11 C11 1.725(10) . ?
P12 C12 1.708(12) . ?
P13 C11 1.746(12) . ?
P13 C12 1.750(10) . ?
P21 P22 2.085(3) . ?
P21 C21 1.686(10) . ?
P22 C22 1.754(10) . ?
C621 C622 1.402(13) . ?
C621 C626 1.404(13) . ?
P23 C21 1.735(9) . ?
P23 C22 1.730(10) . ?
C622 C623 1.402(13) . ?
C622 C627 1.492(12) . ?
P31 P32 2.097(3) . ?
P31 C31 1.722(10) . ?
C623 C624 1.384(15) . ?
P32 C32 1.752(9) . ?
P33 Cu9 2.233(3) 2_565 ?
P33 C31 1.756(9) . ?
P33 C32 1.719(9) . ?
C624 C625 1.387(17) . ?
C624 C628 1.505(17) . ?
P41 P42 2.103(3) . ?
P41 C41 1.722(9) . ?
C625 C626 1.403(15) . ?
P42 C42 1.766(9) . ?
P43 C41 1.735(10) . ?
P43 C42 1.727(10) . ?
C626 C629 1.502(15) . ?
P51 P52 2.079(3) . ?
P51 C51 1.754(9) . ?
P52 C52 1.720(8) . ?
P53 C51 1.730(9) . ?
P53 C52 1.741(9) . ?
P61 P62 2.104(3) . ?
P61 C61 1.709(9) . ?
P62 C62 1.761(8) . ?
P63 C61 1.738(9) . ?
P63 C62 1.710(9) . ?
P71 P72 2.084(3) . ?
P71 C71 1.752(8) . ?
P72 C72 1.721(8) . ?
P73 C71 1.724(9) . ?
P73 C72 1.746(9) . ?
P81 P82 2.088(3) . ?
P81 C81 1.742(8) . ?
P82 C82 1.729(8) . ?
P83 Cu15 2.252(3) 2 ?
P83 C81 1.726(8) . ?
P83 C82 1.744(9) . ?
C11 C111 1.460(16) . ?
C711 C712 1.413(14) . ?
C711 C716 1.404(14) . ?
C12 C121 1.454(16) . ?
C712 C713 1.363(16) . ?
C712 C717 1.528(17) . ?
C21 C211 1.519(13) . ?
C713 C714 1.385(19) . ?
C22 C221 1.498(13) . ?
C31 C311 1.493(14) . ?
C714 C715 1.338(18) . ?
C714 C718 1.549(15) . ?
C32 C321 1.488(12) . ?
C715 C716 1.443(14) . ?
C41 C411 1.509(13) . ?
C42 C421 1.481(13) . ?
C716 C719 1.465(17) . ?
C51 C511 1.490(13) . ?
C52 C521 1.474(12) . ?
C61 C611 1.516(13) . ?
C62 C621 1.497(12) . ?
C71 C711 1.484(12) . ?
C72 C721 1.474(12) . ?
C81 C811 1.478(13) . ?
C82 C821 1.486(11) . ?
C111 C112 1.402(16) . ?
C111 C116 1.433(17) . ?
C112 C113 1.369(16) . ?
C112 C118 1.473(19) . ?
C113 C114 1.45(2) . ?
C114 C115 1.36(2) . ?
C114 C119 1.549(18) . ?
C721 C722 1.383(13) . ?
C721 C726 1.437(14) . ?
C115 C116 1.389(19) . ?
C722 C723 1.379(13) . ?
C722 C727 1.509(15) . ?
C723 C724 1.411(17) . ?
C116 C117 1.52(2) . ?
C724 C725 1.373(17) . ?
C724 C728 1.524(14) . ?
C725 C726 1.366(13) . ?
C726 C729 1.508(14) . ?
C121 C122 1.421(17) . ?
C121 C126 1.400(18) . ?
C122 C123 1.35(2) . ?
C122 C127 1.49(2) . ?
C123 C124 1.36(3) . ?
C124 C125 1.41(3) . ?
C124 C128 1.59(2) . ?
C811 C812 1.384(15) . ?
C811 C816 1.399(14) . ?
C125 C126 1.38(2) . ?
C812 C813 1.399(16) . ?
C812 C817 1.532(16) . ?
C813 C814 1.36(2) . ?
C126 C129 1.55(2) . ?
C814 C815 1.37(2) . ?
C814 C818 1.527(19) . ?
C815 C816 1.407(17) . ?
C816 C819 1.516(19) . ?
C211 C212 1.392(15) . ?
C211 C216 1.423(14) . ?
C212 C213 1.411(14) . ?
C212 C217 1.522(15) . ?
C213 C214 1.406(18) . ?
C214 C215 1.38(2) . ?
C214 C218 1.52(2) . ?
C821 C822 1.403(16) . ?
C821 C826 1.405(14) . ?
C215 C216 1.375(17) . ?
C822 C823 1.417(14) . ?
C822 C827 1.507(16) . ?
C823 C824 1.38(2) . ?
C216 C219 1.505(18) . ?
C824 C825 1.35(2) . ?
C824 C828 1.546(17) . ?
C825 C826 1.387(16) . ?
C826 C829 1.505(19) . ?
C221 C222 1.401(16) . ?
C221 C226 1.371(18) . ?
C222 C223 1.428(17) . ?
C222 C229 1.45(2) . ?
C223 C224 1.33(3) . ?
C224 C225 1.40(3) . ?
C224 C228 1.56(2) . ?
N5 C5A 1.089(13) . ?
C225 C226 1.417(17) . ?
C5A C5B 1.475(15) . ?
C226 C227 1.47(2) . ?
N7 C7A 1.109(14) . ?
C7A C7B 1.487(16) . ?
N8 C8A 1.092(14) . ?
C8A C8B 1.465(15) . ?
C311 C312 1.391(18) . ?
C311 C316 1.408(16) . ?
C312 C313 1.402(16) . ?
C312 C317 1.548(18) . ?
C313 C314 1.39(2) . ?
N10A C10A 1.10(2) . ?
C10A C10B 1.60(3) . ?
C314 C315 1.38(2) . ?
C314 C319 1.55(2) . ?
C315 C316 1.387(19) . ?
C316 C318 1.51(2) . ?
N10B C10C 1.106(19) . ?
C10C C10D 1.38(3) . ?
N12 C12A 1.119(12) . ?
C12A C12B 1.456(13) . ?
C321 C322 1.408(13) . ?
C321 C326 1.398(14) . ?
N13 C13A 1.121(13) . ?
C322 C323 1.380(14) . ?
C322 C327 1.510(14) . ?
C13A C13B 1.496(18) . ?
C323 C324 1.410(17) . ?
C324 C325 1.369(16) . ?
C324 C328 1.513(17) . ?
C325 C326 1.396(14) . ?
N14 C14A 1.106(12) . ?
C326 C329 1.517(15) . ?
C14A C14B 1.487(12) . ?
N15A C15A 1.126(18) . ?
C15A C15B 1.53(2) . ?
N15B C15C 1.115(15) . ?
C15C C15D 1.499(17) . ?
C411 C412 1.427(19) . ?
C411 C416 1.389(19) . ?
C412 C413 1.407(19) . ?
C412 C417 1.49(2) . ?
C413 C414 1.37(3) . ?
C414 C415 1.39(3) . ?
C414 C418 1.520(16) . ?
N17 C17A 1.119(13) . ?
C415 C416 1.384(14) . ?
C17A C17B 1.467(14) . ?
C416 C419 1.50(2) . ?
N21 C21A 1.114(14) . ?
C21A C21B 1.474(17) . ?
N24 C24A 1.132(13) . ?
C24A C24B 1.437(15) . ?
C421 C422 1.387(15) . ?
C421 C426 1.395(14) . ?
C422 C423 1.402(16) . ?
C422 C427 1.501(17) . ?
C423 C424 1.38(2) . ?
N32 C32A 1.095(13) . ?
C32A C32B 1.476(16) . ?
C424 C425 1.360(18) . ?
C424 C428 1.521(17) . ?
C425 C426 1.403(14) . ?
C426 C429 1.507(16) . ?
N91 C91A 1.141(19) . ?
C91A C91B 1.46(3) . ?
N92 C92A 1.16(2) . ?
C92A C92B 1.46(3) . ?
C511 C512 1.410(17) . ?
C511 C516 1.395(18) . ?
N1S C1S 1.16(2) . ?
C512 C513 1.373(17) . ?
C512 C517 1.52(2) . ?
C1S C2S 1.38(3) . ?
C513 C514 1.32(2) . ?
C514 C515 1.44(3) . ?
C514 C518 1.51(2) . ?
C515 C516 1.398(18) . ?
N31S C31S 0.80(11) . ?
C516 C519 1.46(2) . ?
C31S C32S 1.52(6) . ?
N2S C21S 0.96(6) . ?
C21S C22S 1.47(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2A Cu1A Br1A 178.8(4) . . ?
Br1A Cu2A Br3A 170.6(5) . . ?
C522 C521 C52 120.9(8) . . ?
C526 C521 C522 120.8(8) . . ?
C526 C521 C52 118.3(8) . . ?
Cu2A Br1A Cu1A 93.1(3) . . ?
C521 C522 C527 121.7(9) . . ?
C523 C522 C521 116.5(10) . . ?
C523 C522 C527 121.8(10) . . ?
C524 C523 C522 125.0(10) . . ?
C523 C524 C528 122.4(12) . . ?
C525 C524 C523 117.0(10) . . ?
C525 C524 C528 120.6(13) . . ?
Cu3A Br5 Cu3B 89.3(4) . . ?
Cu4 Br5 Cu3A 70.85(5) . . ?
Cu4 Br5 Cu3B 70.2(4) . . ?
C524 C525 C526 122.9(12) . . ?
Cu13 Br6 Cu12 70.97(5) . . ?
Br2 Cu21 Br11 118.99(9) . . ?
P43 Cu21 Br2 126.28(13) . . ?
P43 Cu21 Br11 114.71(12) . . ?
C521 C526 C525 117.8(9) . . ?
C521 C526 C529 122.3(8) . . ?
C525 C526 C529 119.8(9) . . ?
Br2 Cu22 Br12 110.9(6) . . ?
Br2 Cu22 P43 114.3(6) . . ?
Br12 Cu22 P43 134.8(7) . . ?
Br5 Cu3A Cu4 53.12(4) . . ?
Br5 Cu3A P41 146.04(8) . . ?
P12 Cu3A Br5 103.52(9) . . ?
P12 Cu3A Cu4 119.98(9) . . ?
P12 Cu3A P41 86.34(9) . . ?
P12 Cu3A P42 126.95(10) . . ?
P41 Cu3A Cu4 93.65(7) . . ?
P42 Cu3A Br5 101.85(7) . . ?
P42 Cu3A Cu4 50.86(6) . . ?
P42 Cu3A P41 49.63(7) . . ?
N21 Cu3A Br5 100.3(3) . . ?
N21 Cu3A Cu4 127.9(3) . . ?
N21 Cu3A P12 108.9(3) . . ?
N21 Cu3A P41 107.1(3) . . ?
N21 Cu3A P42 111.3(3) . . ?
Br5 Cu3B Cu4 51.8(3) . . ?
Br5 Cu3B P31 139.2(7) . . ?
N31 Cu3B Br5 105.1(10) . . ?
N31 Cu3B Cu4 153.6(11) . . ?
N31 Cu3B P31 115.3(10) . . ?
N31 Cu3B P32 145.5(11) . . ?
P31 Cu3B Cu4 89.7(6) . . ?
P32 Cu3B Br5 101.2(6) . . ?
P32 Cu3B Cu4 50.0(3) . . ?
P32 Cu3B P31 45.8(4) . . ?
C31A N31 Cu3B 149(3) . . ?
N31 C31A C31B 166(3) . . ?
Br5 Cu4 Cu3A 56.02(5) . . ?
Br5 Cu4 Cu3B 58.0(4) . . ?
Br5 Cu4 Cu5 156.71(7) . . ?
Cu3A Cu4 Cu3B 77.4(4) . . ?
Cu5 Cu4 Cu3A 104.93(6) . . ?
Cu5 Cu4 Cu3B 108.0(4) . . ?
P32 Cu4 Br5 114.16(8) . . ?
P32 Cu4 Cu3A 116.02(8) . . ?
P32 Cu4 Cu3B 57.0(4) . . ?
P32 Cu4 Cu5 59.03(7) . . ?
P42 Cu4 Br5 109.13(8) . . ?
P42 Cu4 Cu3A 55.56(7) . . ?
P42 Cu4 Cu3B 119.6(4) . . ?
P42 Cu4 Cu5 59.29(7) . . ?
P42 Cu4 P32 109.77(9) . . ?
N24 Cu4 Br5 103.8(2) . . ?
N24 Cu4 Cu3A 134.6(2) . . ?
N24 Cu4 Cu3B 129.9(4) . . ?
N24 Cu4 Cu5 99.3(2) . . ?
N24 Cu4 P32 109.4(2) . . ?
N24 Cu4 P42 110.4(2) . . ?
P21 Cu5 Cu4 139.02(9) . . ?
P21 Cu5 P32 106.73(10) . . ?
P21 Cu5 P42 102.98(10) . . ?
P32 Cu5 Cu4 56.23(7) . . ?
P32 Cu5 P42 104.51(9) . . ?
P42 Cu5 Cu4 55.97(6) . . ?
N5 Cu5 Cu4 105.8(2) . . ?
N5 Cu5 P21 115.1(2) . . ?
N5 Cu5 P32 113.3(2) . . ?
N5 Cu5 P42 113.1(2) . . ?
C612 C611 C616 120.2(10) . . ?
C612 C611 C61 121.8(9) . . ?
C616 C611 C61 117.9(9) . . ?
P11 Cu7 Cu8 60.37(8) . . ?
P11 Cu7 P22 115.14(11) . . ?
P22 Cu7 Cu8 54.77(8) . . ?
P31 Cu7 Cu8 122.12(8) . . ?
P31 Cu7 P11 107.28(11) . . ?
P31 Cu7 P22 105.54(10) . . ?
N7 Cu7 Cu8 123.9(3) . . ?
N7 Cu7 P11 106.2(3) . . ?
N7 Cu7 P22 109.0(3) . . ?
N7 Cu7 P31 113.9(3) . . ?
C611 C612 C617 119.9(9) . . ?
C613 C612 C611 121.3(12) . . ?
C613 C612 C617 118.8(11) . . ?
P11 Cu8 Cu7 52.38(7) . . ?
P22 Cu8 Cu7 55.91(8) . . ?
P22 Cu8 P11 108.29(10) . . ?
P41 Cu8 Cu7 123.58(8) . . ?
P41 Cu8 P11 114.88(10) . . ?
P41 Cu8 P22 102.52(10) . . ?
N8 Cu8 Cu7 126.3(3) . . ?
N8 Cu8 P11 101.2(3) . . ?
N8 Cu8 P22 120.8(3) . . ?
N8 Cu8 P41 109.7(3) . . ?
C612 C613 C614 121.2(13) . . ?
P13 Cu9 P33 120.67(12) . 2_564 ?
N91 Cu9 P13 112.1(3) . . ?
N91 Cu9 P33 107.6(3) . 2_564 ?
N92 Cu9 P13 104.7(4) . . ?
N92 Cu9 P33 112.3(3) . 2_564 ?
N92 Cu9 N91 96.8(5) . . ?
P53 Cu10 P23 118.54(10) . . ?
N10A Cu10 P23 108.3(3) . . ?
N10A Cu10 P53 110.0(3) . . ?
N10A Cu10 N10B 100.5(4) . . ?
N10B Cu10 P23 109.4(3) . . ?
N10B Cu10 P53 108.6(3) . . ?
C613 C614 C615 118.6(11) . . ?
C613 C614 C618 124.4(15) . . ?
C615 C614 C618 116.9(15) . . ?
P51 Cu11 Cu18 56.54(7) . . ?
P51 Cu11 P71 108.87(9) . . ?
P61 Cu11 Cu18 121.96(8) . . ?
P61 Cu11 P51 101.85(8) . . ?
P61 Cu11 P71 112.40(8) . . ?
P71 Cu11 Cu18 52.35(6) . . ?
N32 Cu11 Cu18 126.3(2) . . ?
N32 Cu11 P51 119.1(2) . . ?
N32 Cu11 P61 111.5(3) . . ?
N32 Cu11 P71 103.4(2) . . ?
C614 C615 C616 121.0(13) . . ?
Br6 Cu12 Cu13 52.80(4) . . ?
Br6 Cu12 P61 145.20(7) . . ?
P61 Cu12 Cu13 93.71(6) . . ?
P62 Cu12 Br6 102.21(7) . . ?
P62 Cu12 Cu13 51.06(6) . . ?
P62 Cu12 P61 49.66(7) . . ?
P72 Cu12 Br6 102.38(8) . . ?
P72 Cu12 Cu13 119.43(7) . . ?
P72 Cu12 P61 85.20(8) . . ?
P72 Cu12 P62 125.89(8) . . ?
N12 Cu12 Br6 98.6(3) . . ?
N12 Cu12 Cu13 125.2(2) . . ?
N12 Cu12 P61 110.3(3) . . ?
N12 Cu12 P62 111.6(2) . . ?
N12 Cu12 P72 111.3(2) . . ?
Br6 Cu13 Cu12 56.24(4) . . ?
Br6 Cu13 Cu14 157.25(7) . . ?
Cu14 Cu13 Cu12 105.60(6) . . ?
P62 Cu13 Br6 109.84(7) . . ?
P62 Cu13 Cu12 55.51(6) . . ?
P62 Cu13 Cu14 58.86(6) . . ?
P81 Cu13 Br6 114.62(7) . . ?
P81 Cu13 Cu12 118.08(7) . . ?
P81 Cu13 Cu14 58.83(6) . . ?
P81 Cu13 P62 109.35(9) . . ?
N13 Cu13 Br6 106.0(2) . . ?
N13 Cu13 Cu12 133.4(2) . . ?
N13 Cu13 Cu14 96.5(2) . . ?
N13 Cu13 P62 108.3(2) . . ?
N13 Cu13 P81 108.4(2) . . ?
C611 C616 C615 117.6(12) . . ?
C611 C616 C619 122.2(11) . . ?
C615 C616 C619 120.1(12) . . ?
P52 Cu14 Cu13 138.03(8) . . ?
P52 Cu14 P62 102.31(9) . . ?
P52 Cu14 P81 106.12(9) . . ?
P62 Cu14 Cu13 56.31(6) . . ?
P81 Cu14 Cu13 56.21(6) . . ?
P81 Cu14 P62 104.90(8) . . ?
N14 Cu14 Cu13 108.8(2) . . ?
N14 Cu14 P52 113.1(2) . . ?
N14 Cu14 P62 114.5(2) . . ?
N14 Cu14 P81 114.7(2) . . ?
P73 Cu15 P83 123.84(11) . 2_554 ?
N15A Cu15 P73 104.7(3) . . ?
N15A Cu15 P83 106.5(3) . 2_554 ?
N15B Cu15 P73 109.0(3) . . ?
N15B Cu15 P83 104.4(3) . 2_554 ?
N15B Cu15 N15A 107.5(5) . . ?
Br3 Cu16 Br4A 120.33(8) . . ?
P63 Cu16 Br4A 111.77(10) . . ?
P63 Cu16 Br3 127.83(11) . . ?
Br4B Cu17 P63 137.3(10) . . ?
Br3 Cu17 Br4B 107.3(10) . . ?
Br3 Cu17 P63 115.4(8) . . ?
P51 Cu18 Cu11 54.46(6) . . ?
P71 Cu18 Cu11 60.53(7) . . ?
P71 Cu18 P51 114.96(9) . . ?
P82 Cu18 Cu11 124.07(7) . . ?
P82 Cu18 P51 106.49(9) . . ?
P82 Cu18 P71 107.11(9) . . ?
N17 Cu18 Cu11 121.1(3) . . ?
N17 Cu18 P51 107.6(3) . . ?
N17 Cu18 P71 106.2(2) . . ?
N17 Cu18 P82 114.8(3) . . ?
Cu7 P11 Cu8 67.25(8) . . ?
P12 P11 Cu7 130.57(14) . . ?
P12 P11 Cu8 81.24(11) . . ?
C11 P11 Cu7 126.1(4) . . ?
C11 P11 Cu8 122.1(4) . . ?
C11 P11 P12 102.6(4) . . ?
P11 P12 Cu3A 128.15(15) . . ?
C12 P12 Cu3A 131.3(4) . . ?
C12 P12 P11 100.5(4) . . ?
C11 P13 Cu9 126.3(4) . . ?
C11 P13 C12 104.1(5) . . ?
C12 P13 Cu9 120.9(4) . . ?
P22 P21 Cu5 127.26(13) . . ?
C21 P21 Cu5 131.9(3) . . ?
C21 P21 P22 100.0(3) . . ?
Cu8 P22 Cu7 69.32(8) . . ?
P21 P22 Cu7 112.68(12) . . ?
P21 P22 Cu8 112.76(13) . . ?
C22 P22 Cu7 125.0(4) . . ?
C22 P22 Cu8 134.2(3) . . ?
C22 P22 P21 101.0(3) . . ?
C622 C621 C626 120.4(9) . . ?
C622 C621 C62 120.9(8) . . ?
C626 C621 C62 118.7(9) . . ?
C21 P23 Cu10 121.8(4) . . ?
C22 P23 Cu10 132.3(3) . . ?
C22 P23 C21 103.1(5) . . ?
C621 C622 C623 118.9(8) . . ?
C621 C622 C627 121.7(8) . . ?
C623 C622 C627 119.3(9) . . ?
Cu7 P31 Cu3B 104.0(4) . . ?
P32 P31 Cu3B 60.5(4) . . ?
P32 P31 Cu7 127.68(13) . . ?
C31 P31 Cu3B 106.5(5) . . ?
C31 P31 Cu7 130.1(3) . . ?
C31 P31 P32 101.7(3) . . ?
C624 C623 C622 121.4(10) . . ?
Cu4 P32 Cu3B 73.1(4) . . ?
Cu4 P32 Cu5 64.75(7) . . ?
Cu5 P32 Cu3B 125.8(4) . . ?
P31 P32 Cu3B 73.7(4) . . ?
P31 P32 Cu4 131.17(13) . . ?
P31 P32 Cu5 110.58(11) . . ?
C32 P32 Cu3B 105.3(5) . . ?
C32 P32 Cu4 122.7(3) . . ?
C32 P32 Cu5 125.5(3) . . ?
C32 P32 P31 100.0(3) . . ?
C31 P33 Cu9 130.9(3) . 2_565 ?
C32 P33 Cu9 118.2(3) . 2_565 ?
C32 P33 C31 104.6(4) . . ?
C623 C624 C625 119.2(10) . . ?
C623 C624 C628 120.9(12) . . ?
C625 C624 C628 119.8(10) . . ?
Cu8 P41 Cu3A 102.34(9) . . ?
P42 P41 Cu3A 63.13(9) . . ?
P42 P41 Cu8 128.73(12) . . ?
C41 P41 Cu3A 112.6(3) . . ?
C41 P41 Cu8 129.1(3) . . ?
C41 P41 P42 100.4(3) . . ?
C624 C625 C626 121.2(9) . . ?
Cu4 P42 Cu3A 73.58(8) . . ?
Cu4 P42 Cu5 64.74(7) . . ?
Cu5 P42 Cu3A 123.23(10) . . ?
P41 P42 Cu3A 67.24(10) . . ?
P41 P42 Cu4 126.71(12) . . ?
P41 P42 Cu5 109.86(11) . . ?
C42 P42 Cu3A 112.0(4) . . ?
C42 P42 Cu4 127.3(3) . . ?
C42 P42 Cu5 123.6(4) . . ?
C42 P42 P41 100.7(3) . . ?
C41 P43 Cu21 129.6(3) . . ?
C41 P43 Cu22 111.7(4) . . ?
C42 P43 Cu21 123.4(3) . . ?
C42 P43 Cu22 119.2(5) . . ?
C42 P43 C41 104.6(4) . . ?
C621 C626 C629 122.0(9) . . ?
C625 C626 C621 118.9(10) . . ?
C625 C626 C629 119.1(9) . . ?
Cu11 P51 Cu18 69.00(7) . . ?
P52 P51 Cu11 114.68(11) . . ?
P52 P51 Cu18 111.03(12) . . ?
C51 P51 Cu11 136.1(3) . . ?
C51 P51 Cu18 121.6(3) . . ?
C51 P51 P52 101.1(3) . . ?
P51 P52 Cu14 127.50(11) . . ?
C52 P52 Cu14 130.2(3) . . ?
C52 P52 P51 101.0(3) . . ?
C51 P53 Cu10 133.1(3) . . ?
C51 P53 C52 104.5(4) . . ?
C52 P53 Cu10 120.3(3) . . ?
Cu11 P61 Cu12 104.37(8) . . ?
P62 P61 Cu11 128.77(11) . . ?
P62 P61 Cu12 63.48(8) . . ?
C61 P61 Cu11 128.8(3) . . ?
C61 P61 Cu12 110.9(3) . . ?
C61 P61 P62 100.2(3) . . ?
Cu13 P62 Cu12 73.43(7) . . ?
Cu13 P62 Cu14 64.84(6) . . ?
Cu14 P62 Cu12 124.73(9) . . ?
P61 P62 Cu12 66.86(8) . . ?
P61 P62 Cu13 126.07(10) . . ?
P61 P62 Cu14 111.53(10) . . ?
C62 P62 Cu12 111.5(3) . . ?
C62 P62 Cu13 128.4(3) . . ?
C62 P62 Cu14 122.5(3) . . ?
C62 P62 P61 100.0(3) . . ?
C61 P63 Cu16 132.3(3) . . ?
C61 P63 Cu17 116.1(6) . . ?
C62 P63 Cu16 122.2(3) . . ?
C62 P63 Cu17 115.2(6) . . ?
C62 P63 C61 103.8(4) . . ?
Cu18 P71 Cu11 67.12(7) . . ?
P72 P71 Cu11 82.04(9) . . ?
P72 P71 Cu18 132.15(11) . . ?
C71 P71 Cu11 123.0(3) . . ?
C71 P71 Cu18 125.6(3) . . ?
C71 P71 P72 101.6(3) . . ?
P71 P72 Cu12 126.11(11) . . ?
C72 P72 Cu12 133.5(3) . . ?
C72 P72 P71 100.4(3) . . ?
C71 P73 Cu15 125.4(3) . . ?
C71 P73 C72 104.6(4) . . ?
C72 P73 Cu15 122.8(3) . . ?
Cu13 P81 Cu14 64.96(6) . . ?
P82 P81 Cu13 129.76(12) . . ?
P82 P81 Cu14 110.86(12) . . ?
C81 P81 Cu13 122.6(3) . . ?
C81 P81 Cu14 126.7(3) . . ?
C81 P81 P82 100.4(3) . . ?
P81 P82 Cu18 127.22(11) . . ?
C82 P82 Cu18 131.4(3) . . ?
C82 P82 P81 101.1(3) . . ?
C81 P83 Cu15 119.5(3) . 2 ?
C81 P83 C82 103.9(4) . . ?
C82 P83 Cu15 133.2(3) . 2 ?
P11 C11 P13 115.3(7) . . ?
C111 C11 P11 123.5(8) . . ?
C111 C11 P13 120.8(8) . . ?
C712 C711 C71 121.6(9) . . ?
C716 C711 C712 119.8(9) . . ?
C716 C711 C71 118.6(9) . . ?
P12 C12 P13 117.5(7) . . ?
C121 C12 P12 122.1(7) . . ?
C121 C12 P13 120.5(8) . . ?
C711 C712 C717 119.9(9) . . ?
C713 C712 C711 120.9(11) . . ?
C713 C712 C717 119.1(10) . . ?
P21 C21 P23 119.6(6) . . ?
C211 C21 P21 118.0(6) . . ?
C211 C21 P23 122.5(7) . . ?
C712 C713 C714 120.1(10) . . ?
P23 C22 P22 116.2(5) . . ?
C221 C22 P22 118.2(7) . . ?
C221 C22 P23 125.6(7) . . ?
P31 C31 P33 116.3(6) . . ?
C311 C31 P31 118.7(7) . . ?
C311 C31 P33 124.7(7) . . ?
C713 C714 C718 120.0(12) . . ?
C715 C714 C713 120.2(10) . . ?
C715 C714 C718 119.8(13) . . ?
P33 C32 P32 117.4(5) . . ?
C321 C32 P32 121.6(7) . . ?
C321 C32 P33 121.1(6) . . ?
C714 C715 C716 122.7(11) . . ?
P41 C41 P43 118.1(5) . . ?
C411 C41 P41 117.6(7) . . ?
C411 C41 P43 124.3(7) . . ?
P43 C42 P42 116.3(5) . . ?
C421 C42 P42 119.2(7) . . ?
C421 C42 P43 124.3(7) . . ?
C711 C716 C715 116.0(10) . . ?
C711 C716 C719 121.7(9) . . ?
C715 C716 C719 122.2(10) . . ?
P53 C51 P51 116.1(5) . . ?
C511 C51 P51 118.8(6) . . ?
C511 C51 P53 125.1(7) . . ?
C521 C52 P52 119.5(6) . . ?
C521 C52 P53 123.2(6) . . ?
P52 C52 P53 117.2(5) . . ?
C611 C61 P61 119.4(7) . . ?
C611 C61 P63 121.9(6) . . ?
P61 C61 P63 118.6(5) . . ?
C621 C62 P62 119.3(6) . . ?
C621 C62 P63 123.1(6) . . ?
P63 C62 P62 117.4(5) . . ?
P73 C71 P71 115.8(5) . . ?
C711 C71 P71 124.0(6) . . ?
C711 C71 P73 119.8(6) . . ?
P72 C72 P73 117.5(5) . . ?
C721 C72 P72 122.3(6) . . ?
C721 C72 P73 120.0(6) . . ?
P83 C81 P81 117.5(5) . . ?
C811 C81 P81 120.1(6) . . ?
C811 C81 P83 122.2(6) . . ?
P82 C82 P83 117.1(4) . . ?
C821 C82 P82 117.9(6) . . ?
C821 C82 P83 125.0(6) . . ?
C112 C111 C11 123.0(10) . . ?
C112 C111 C116 117.4(11) . . ?
C116 C111 C11 119.6(10) . . ?
C111 C112 C118 118.8(11) . . ?
C113 C112 C111 121.2(12) . . ?
C113 C112 C118 119.8(12) . . ?
C112 C113 C114 119.9(13) . . ?
C113 C114 C119 120.3(15) . . ?
C115 C114 C113 119.8(11) . . ?
C115 C114 C119 119.7(14) . . ?
C722 C721 C72 121.9(9) . . ?
C722 C721 C726 119.5(8) . . ?
C726 C721 C72 118.6(8) . . ?
C114 C115 C116 120.0(14) . . ?
C721 C722 C727 121.0(8) . . ?
C723 C722 C721 120.4(10) . . ?
C723 C722 C727 118.6(9) . . ?
C722 C723 C724 120.1(9) . . ?
C111 C116 C117 120.1(12) . . ?
C115 C116 C111 121.5(13) . . ?
C115 C116 C117 118.4(13) . . ?
C723 C724 C728 118.9(11) . . ?
C725 C724 C723 119.1(9) . . ?
C725 C724 C728 121.9(12) . . ?
C726 C725 C724 122.2(10) . . ?
C721 C726 C729 121.3(8) . . ?
C725 C726 C721 118.6(9) . . ?
C725 C726 C729 120.1(9) . . ?
C122 C121 C12 121.1(11) . . ?
C126 C121 C12 120.6(11) . . ?
C126 C121 C122 118.3(12) . . ?
C121 C122 C127 118.5(12) . . ?
C123 C122 C121 121.3(15) . . ?
C123 C122 C127 120.1(14) . . ?
C122 C123 C124 119.4(16) . . ?
C123 C124 C125 122.2(15) . . ?
C123 C124 C128 120.9(19) . . ?
C125 C124 C128 117(2) . . ?
C812 C811 C81 120.5(8) . . ?
C812 C811 C816 120.4(10) . . ?
C816 C811 C81 119.1(9) . . ?
C126 C125 C124 118.1(17) . . ?
C811 C812 C813 119.2(11) . . ?
C811 C812 C817 120.8(9) . . ?
C813 C812 C817 120.0(11) . . ?
C814 C813 C812 121.2(13) . . ?
C121 C126 C129 120.6(12) . . ?
C125 C126 C121 120.7(14) . . ?
C125 C126 C129 118.7(14) . . ?
C813 C814 C815 119.4(11) . . ?
C813 C814 C818 120.8(17) . . ?
C815 C814 C818 119.7(15) . . ?
C814 C815 C816 121.7(11) . . ?
C811 C816 C815 117.9(12) . . ?
C811 C816 C819 121.9(10) . . ?
C815 C816 C819 120.1(10) . . ?
C212 C211 C21 117.5(9) . . ?
C212 C211 C216 121.0(9) . . ?
C216 C211 C21 121.3(10) . . ?
C211 C212 C213 117.7(10) . . ?
C211 C212 C217 121.4(9) . . ?
C213 C212 C217 120.8(10) . . ?
C214 C213 C212 122.2(12) . . ?
C213 C214 C218 119.5(14) . . ?
C215 C214 C213 117.3(11) . . ?
C215 C214 C218 123.2(13) . . ?
C822 C821 C82 119.8(8) . . ?
C822 C821 C826 120.1(9) . . ?
C826 C821 C82 119.9(9) . . ?
C216 C215 C214 123.5(11) . . ?
C821 C822 C823 117.8(11) . . ?
C821 C822 C827 121.0(9) . . ?
C823 C822 C827 121.2(11) . . ?
C824 C823 C822 120.6(13) . . ?
C211 C216 C219 120.0(11) . . ?
C215 C216 C211 118.2(11) . . ?
C215 C216 C219 121.8(10) . . ?
C823 C824 C828 116.8(16) . . ?
C825 C824 C823 121.0(11) . . ?
C825 C824 C828 122.1(14) . . ?
C824 C825 C826 120.7(11) . . ?
C821 C826 C829 121.9(10) . . ?
C825 C826 C821 119.7(12) . . ?
C825 C826 C829 118.4(11) . . ?
C222 C221 C22 118.3(11) . . ?
C226 C221 C22 120.6(10) . . ?
C226 C221 C222 121.1(11) . . ?
C221 C222 C223 117.4(14) . . ?
C221 C222 C229 122.6(10) . . ?
C223 C222 C229 119.9(12) . . ?
C224 C223 C222 122.7(14) . . ?
C223 C224 C225 118.9(13) . . ?
C223 C224 C228 127.9(18) . . ?
C225 C224 C228 113.2(18) . . ?
C5A N5 Cu5 178.1(9) . . ?
C224 C225 C226 120.7(17) . . ?
N5 C5A C5B 178.5(13) . . ?
C221 C226 C225 118.9(14) . . ?
C221 C226 C227 123.0(10) . . ?
C225 C226 C227 118.0(14) . . ?
C7A N7 Cu7 178.1(10) . . ?
N7 C7A C7B 178.2(14) . . ?
C8A N8 Cu8 176.1(12) . . ?
N8 C8A C8B 179.2(17) . . ?
C312 C311 C31 119.1(10) . . ?
C312 C311 C316 120.6(11) . . ?
C316 C311 C31 120.3(12) . . ?
C311 C312 C313 119.6(12) . . ?
C311 C312 C317 120.8(9) . . ?
C313 C312 C317 119.5(12) . . ?
C314 C313 C312 120.7(14) . . ?
C10A N10A Cu10 172.2(14) . . ?
N10A C10A C10B 169(2) . . ?
C313 C314 C319 118.3(16) . . ?
C315 C314 C313 117.6(12) . . ?
C315 C314 C319 124.0(15) . . ?
C314 C315 C316 123.8(13) . . ?
C311 C316 C318 122.0(12) . . ?
C315 C316 C311 117.3(14) . . ?
C315 C316 C318 120.7(12) . . ?
C10C N10B Cu10 173.8(12) . . ?
N10B C10C C10D 177(2) . . ?
C12A N12 Cu12 171.5(8) . . ?
N12 C12A C12B 178.5(13) . . ?
C322 C321 C32 119.1(8) . . ?
C326 C321 C32 119.8(8) . . ?
C326 C321 C322 120.9(8) . . ?
C13A N13 Cu13 166.5(9) . . ?
C321 C322 C327 120.9(8) . . ?
C323 C322 C321 118.6(9) . . ?
C323 C322 C327 120.5(9) . . ?
N13 C13A C13B 176.5(14) . . ?
C322 C323 C324 121.1(11) . . ?
C323 C324 C328 119.3(11) . . ?
C325 C324 C323 119.2(10) . . ?
C325 C324 C328 121.5(11) . . ?
C324 C325 C326 121.6(10) . . ?
C14A N14 Cu14 173.3(8) . . ?
C321 C326 C329 122.6(9) . . ?
C325 C326 C321 118.6(9) . . ?
C325 C326 C329 118.8(9) . . ?
N14 C14A C14B 179.7(14) . . ?
C15A N15A Cu15 171.5(15) . . ?
N15A C15A C15B 172(2) . . ?
C15C N15B Cu15 162.2(10) . . ?
N15B C15C C15D 176.9(14) . . ?
C412 C411 C41 117.4(11) . . ?
C416 C411 C41 121.9(10) . . ?
C416 C411 C412 120.6(10) . . ?
C411 C412 C417 121.4(11) . . ?
C413 C412 C411 116.1(15) . . ?
C413 C412 C417 122.5(15) . . ?
C414 C413 C412 123.7(16) . . ?
C413 C414 C415 118.2(11) . . ?
C413 C414 C418 117.1(16) . . ?
C415 C414 C418 124.6(17) . . ?
C17A N17 Cu18 178.5(9) . . ?
C416 C415 C414 121.4(16) . . ?
N17 C17A C17B 178.0(13) . . ?
C411 C416 C419 121.0(9) . . ?
C415 C416 C411 119.9(14) . . ?
C415 C416 C419 119.1(14) . . ?
C21A N21 Cu3A 170.7(9) . . ?
N21 C21A C21B 177.5(12) . . ?
C24A N24 Cu4 177.0(9) . . ?
N24 C24A C24B 178.0(11) . . ?
C422 C421 C42 119.6(9) . . ?
C422 C421 C426 120.9(9) . . ?
C426 C421 C42 119.5(9) . . ?
C421 C422 C423 118.1(11) . . ?
C421 C422 C427 122.9(10) . . ?
C423 C422 C427 119.0(11) . . ?
C424 C423 C422 122.0(12) . . ?
C32A N32 Cu11 178.9(10) . . ?
N32 C32A C32B 177.9(12) . . ?
C423 C424 C428 120.5(13) . . ?
C425 C424 C423 118.3(10) . . ?
C425 C424 C428 121.1(13) . . ?
C424 C425 C426 122.2(11) . . ?
C421 C426 C425 118.3(10) . . ?
C421 C426 C429 121.4(9) . . ?
C425 C426 C429 120.3(10) . . ?
C91A N91 Cu9 173.7(12) . . ?
N91 C91A C91B 176.3(18) . . ?
C92A N92 Cu9 174.2(14) . . ?
N92 C92A C92B 171(2) . . ?
C512 C511 C51 120.4(10) . . ?
C516 C511 C51 120.0(11) . . ?
C516 C511 C512 119.5(11) . . ?
C511 C512 C517 121.2(10) . . ?
C513 C512 C511 119.9(14) . . ?
C513 C512 C517 118.9(13) . . ?
N1S C1S C2S 173(2) . . ?
C514 C513 C512 122.5(17) . . ?
C513 C514 C515 119.3(13) . . ?
C513 C514 C518 122.3(18) . . ?
C515 C514 C518 118.4(17) . . ?
C516 C515 C514 119.5(15) . . ?
C511 C516 C515 119.1(15) . . ?
C511 C516 C519 122.4(11) . . ?
C515 C516 C519 118.5(14) . . ?
N31S C31S C32S 168(10) . . ?
N2S C21S C22S 168(6) . . ?

_refine_diff_density_max         1.230
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.132

_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_ne
_database_code_depnum_ccdc_archive 'CCDC 1043728'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C34 H43 Cu5 I4 N7 P3, 0.5(C7 H8), 2.5(C2 H3 N)'
_chemical_formula_structural     
'[Cu4 (Me C N)4 I4){P3 C2 (Mes)2}(Cu(Me C N)3)]*0.5(C7 H8)*2.5(C2 H3 N)'
_chemical_formula_sum            'C42.50 H54.50 Cu5 I4 N9.50 P3'
_chemical_formula_weight         1616.67

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'

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

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

_cell_length_a                   13.4384(3)
_cell_length_b                   14.3484(2)
_cell_length_c                   15.5780(4)
_cell_angle_alpha                83.695(2)
_cell_angle_beta                 77.946(2)
_cell_angle_gamma                80.480(2)
_cell_volume                     2888.22(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20653
_cell_measurement_theta_min      4.0070
_cell_measurement_theta_max      66.5790

_exptl_crystal_description       'elongated plate'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1957
_exptl_crystal_size_mid          0.1086
_exptl_crystal_size_min          0.0399
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 -1 1 0.0591 -0.0000 -1.0000 1.0000 0.0199 0.1025 0.1142
1 3 2 0.0897 1.0000 3.0000 2.0000 0.0373 0.1799 -0.3125
-1 -3 -2 0.0747 -1.0000 -3.0000 -2.0000 -0.0373 -0.1799 0.3125
0 1 -2 0.0305 0.0000 1.0000 -2.0000 -0.0160 -0.2036 -0.1218
0 1 0 0.0739 0.0000 1.0000 0.0000 -0.0239 -0.0014 -0.1066
-1 0 0 0.0199 -1.0000 -0.0000 -0.0000 -0.1169 0.0179 0.0081
1 0 0 0.0199 1.0000 0.0000 0.0000 0.1169 -0.0179 -0.0081
_exptl_absorpt_coefficient_mu    19.883
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_reflns_number            31867
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         66.66
_reflns_number_total             10141
_reflns_number_gt                9195
_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    '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     
'calc w=1/[σ²(Fo²)+(0.0430P)²+1.2887P] 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         10141
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.6336(2) 0.2029(2) 0.6471(2) 0.0235(6) Uani 1 1 d . A .
C2 C 0.6833(2) 0.1760(2) 0.5562(2) 0.0244(6) Uani 1 1 d . . .
C3 C 0.7081(2) 0.2466(2) 0.4884(2) 0.0279(7) Uani 1 1 d . . .
C4 C 0.7595(3) 0.2195(3) 0.4056(2) 0.0345(8) Uani 1 1 d . . .
H4 H 0.7756 0.2672 0.3597 0.041 Uiso 1 1 calc R . .
C5 C 0.7880(3) 0.1245(3) 0.3880(2) 0.0360(8) Uani 1 1 d . . .
C6 C 0.7642(3) 0.0565(3) 0.4559(2) 0.0319(7) Uani 1 1 d . . .
H6 H 0.7834 -0.0085 0.4450 0.038 Uiso 1 1 calc R . .
C7 C 0.7130(2) 0.0801(2) 0.5398(2) 0.0279(7) Uani 1 1 d . . .
C8 C 0.6796(3) 0.3501(3) 0.5047(2) 0.0348(8) Uani 1 1 d . . .
H8A H 0.6966 0.3887 0.4492 0.052 Uiso 1 1 calc R . .
H8B H 0.7179 0.3651 0.5472 0.052 Uiso 1 1 calc R . .
H8C H 0.6056 0.3637 0.5283 0.052 Uiso 1 1 calc R . .
C9 C 0.8427(4) 0.0952(4) 0.2980(3) 0.0528(11) Uani 1 1 d . . .
H9A H 0.7918 0.0898 0.2627 0.079 Uiso 1 1 calc R . .
H9B H 0.8861 0.0338 0.3041 0.079 Uiso 1 1 calc R . .
H9C H 0.8856 0.1429 0.2689 0.079 Uiso 1 1 calc R . .
C10 C 0.6928(3) 0.0025(2) 0.6117(3) 0.0326(8) Uani 1 1 d . . .
H10A H 0.6990 -0.0577 0.5855 0.049 Uiso 1 1 calc R . .
H10B H 0.6232 0.0176 0.6463 0.049 Uiso 1 1 calc R . .
H10C H 0.7431 -0.0028 0.6501 0.049 Uiso 1 1 calc R . .
C11 C 0.6300(3) 0.2451(2) 0.8136(2) 0.0255(7) Uani 1 1 d . A .
C12 C 0.6729(3) 0.2573(3) 0.8919(3) 0.0367(8) Uani 1 1 d . . .
C13 C 0.6613(8) 0.1789(9) 0.9626(8) 0.023(2) Uani 0.50 1 d P A 1
C14 C 0.6882(8) 0.1887(6) 1.0429(5) 0.0326(16) Uani 0.50 1 d P A 1
H14 H 0.6886 0.1364 1.0859 0.039 Uiso 0.50 1 calc PR A 1
C15 C 0.7146(7) 0.2737(6) 1.0615(6) 0.0357(16) Uani 0.50 1 d P A 1
C16 C 0.7206(7) 0.3464(6) 0.9955(6) 0.0303(16) Uani 0.50 1 d P A 1
H16 H 0.7437 0.4025 1.0059 0.036 Uiso 0.50 1 calc PR A 1
C17 C 0.6941(8) 0.3410(8) 0.9140(7) 0.022(2) Uani 0.50 1 d P A 1
C18 C 0.6374(10) 0.0852(12) 0.9443(12) 0.028(3) Uani 0.50 1 d P A 1
H18A H 0.6467 0.0388 0.9941 0.042 Uiso 0.50 1 calc PR A 1
H18B H 0.6839 0.0632 0.8908 0.042 Uiso 0.50 1 calc PR A 1
H18C H 0.5661 0.0926 0.9362 0.042 Uiso 0.50 1 calc PR A 1
C19 C 0.7332(8) 0.2856(6) 1.1521(6) 0.050(2) Uani 0.50 1 d P A 1
H19A H 0.8040 0.2581 1.1562 0.074 Uiso 0.50 1 calc PR A 1
H19B H 0.6853 0.2532 1.1970 0.074 Uiso 0.50 1 calc PR A 1
H19C H 0.7225 0.3532 1.1618 0.074 Uiso 0.50 1 calc PR A 1
C20 C 0.7013(12) 0.4213(12) 0.8437(8) 0.030(3) Uani 0.50 1 d P A 1
H20A H 0.7559 0.4020 0.7938 0.045 Uiso 0.50 1 calc PR A 1
H20B H 0.7172 0.4764 0.8674 0.045 Uiso 0.50 1 calc PR A 1
H20C H 0.6356 0.4379 0.8239 0.045 Uiso 0.50 1 calc PR A 1
C13A C 0.7022(8) 0.1844(9) 0.9505(8) 0.025(2) Uani 0.50 1 d P A 2
C14A C 0.7471(8) 0.2024(7) 1.0185(6) 0.0390(19) Uani 0.50 1 d P A 2
H14A H 0.7561 0.1540 1.0641 0.047 Uiso 0.50 1 calc PR A 2
C15A C 0.7793(8) 0.2891(6) 1.0220(6) 0.0423(19) Uani 0.50 1 d P A 2
C16A C 0.7660(8) 0.3590(6) 0.9547(7) 0.0360(18) Uani 0.50 1 d P A 2
H16A H 0.7862 0.4190 0.9565 0.043 Uiso 0.50 1 calc PR A 2
C17A C 0.7233(9) 0.3428(10) 0.8842(8) 0.026(2) Uani 0.50 1 d P A 2
C18A C 0.6734(10) 0.0895(13) 0.9468(12) 0.032(3) Uani 0.50 1 d P A 2
H18D H 0.6033 0.0970 0.9356 0.047 Uiso 0.50 1 calc PR A 2
H18E H 0.6766 0.0523 1.0031 0.047 Uiso 0.50 1 calc PR A 2
H18F H 0.7212 0.0567 0.8993 0.047 Uiso 0.50 1 calc PR A 2
C19A C 0.8260(10) 0.3086(9) 1.0963(8) 0.073(3) Uani 0.50 1 d P A 2
H19D H 0.8979 0.3173 1.0740 0.110 Uiso 0.50 1 calc PR A 2
H19E H 0.8229 0.2551 1.1411 0.110 Uiso 0.50 1 calc PR A 2
H19F H 0.7878 0.3663 1.1225 0.110 Uiso 0.50 1 calc PR A 2
C20A C 0.7181(13) 0.4198(13) 0.8099(9) 0.034(3) Uani 0.50 1 d P A 2
H20D H 0.7343 0.4782 0.8274 0.051 Uiso 0.50 1 calc PR A 2
H20E H 0.6486 0.4313 0.7968 0.051 Uiso 0.50 1 calc PR A 2
H20F H 0.7679 0.3996 0.7574 0.051 Uiso 0.50 1 calc PR A 2
C25 C 0.4570(3) -0.0572(3) 0.6111(2) 0.0294(7) Uani 1 1 d . . .
C26 C 0.4953(3) -0.1513(3) 0.5807(3) 0.0355(8) Uani 1 1 d . . .
H26A H 0.5497 -0.1468 0.5283 0.053 Uiso 1 1 calc R . .
H26B H 0.4389 -0.1780 0.5660 0.053 Uiso 1 1 calc R . .
H26C H 0.5229 -0.1925 0.6273 0.053 Uiso 1 1 calc R . .
C27 C 0.4275(3) 0.1166(3) 1.0930(3) 0.0437(10) Uani 1 1 d . . .
C28 C 0.4548(4) 0.0656(4) 1.1729(3) 0.0634(14) Uani 1 1 d . . .
H28A H 0.4122 0.0151 1.1924 0.095 Uiso 1 1 calc R . .
H28B H 0.4430 0.1096 1.2191 0.095 Uiso 1 1 calc R . .
H28C H 0.5275 0.0378 1.1609 0.095 Uiso 1 1 calc R . .
C29 C 0.4746(5) 0.5624(3) 0.8989(3) 0.0555(13) Uani 1 1 d . . .
C30 C 0.5193(6) 0.6410(4) 0.9190(3) 0.080(2) Uani 1 1 d . . .
H30A H 0.5818 0.6165 0.9423 0.120 Uiso 1 1 calc R . .
H30B H 0.4696 0.6774 0.9630 0.120 Uiso 1 1 calc R . .
H30C H 0.5367 0.6822 0.8653 0.120 Uiso 1 1 calc R . .
C31 C 0.9956(3) 0.2414(3) 0.8071(3) 0.0461(10) Uani 1 1 d . . .
C32 C 1.0488(5) 0.2985(5) 0.8491(5) 0.087(2) Uani 1 1 d . . .
H32A H 1.0666 0.2634 0.9028 0.130 Uiso 1 1 calc R . .
H32B H 1.0039 0.3579 0.8643 0.130 Uiso 1 1 calc R . .
H32C H 1.1118 0.3127 0.8087 0.130 Uiso 1 1 calc R . .
C33 C 0.9914(3) 0.1274(3) 0.5172(3) 0.0439(9) Uani 1 1 d . . .
C34 C 1.0440(4) 0.1391(4) 0.4256(3) 0.0598(12) Uani 1 1 d . . .
H34A H 1.1147 0.1496 0.4234 0.090 Uiso 1 1 calc R . .
H34B H 1.0075 0.1937 0.3955 0.090 Uiso 1 1 calc R . .
H34C H 1.0450 0.0818 0.3962 0.090 Uiso 1 1 calc R . .
C35 C 0.8668(4) -0.0679(4) 0.8135(4) 0.0714(18) Uani 1 1 d . . .
C36A C 0.8733(13) -0.1453(11) 0.8889(11) 0.068(4) Uani 0.45 1 d P B 1
H36A H 0.9434 -0.1572 0.9006 0.102 Uiso 0.45 1 calc PR B 1
H36B H 0.8558 -0.2037 0.8724 0.102 Uiso 0.45 1 calc PR B 1
H36C H 0.8249 -0.1246 0.9419 0.102 Uiso 0.45 1 calc PR B 1
C36B C 0.8355(9) -0.1625(8) 0.8543(9) 0.067(3) Uani 0.55 1 d P B 2
H36D H 0.7887 -0.1820 0.8214 0.100 Uiso 0.55 1 calc PR B 2
H36E H 0.8007 -0.1561 0.9157 0.100 Uiso 0.55 1 calc PR B 2
H36F H 0.8969 -0.2104 0.8521 0.100 Uiso 0.55 1 calc PR B 2
C37 C 0.7283(4) -0.3119(3) 0.6841(3) 0.0514(11) Uani 1 1 d . . .
C38 C 0.8113(4) -0.3744(4) 0.6332(4) 0.0693(15) Uani 1 1 d . . .
H38A H 0.8104 -0.4398 0.6589 0.104 Uiso 1 1 calc R . .
H38B H 0.8775 -0.3549 0.6344 0.104 Uiso 1 1 calc R . .
H38C H 0.8017 -0.3704 0.5722 0.104 Uiso 1 1 calc R . .
N1 N 0.4160(2) 0.3795(2) 0.4971(2) 0.0332(6) Uani 1 1 d . . .
C23 C 0.4326(3) 0.4185(3) 0.4294(3) 0.0349(8) Uani 1 1 d . . .
C24 C 0.4536(4) 0.4670(4) 0.3418(3) 0.0584(13) Uani 1 1 d . . .
H24A H 0.5278 0.4680 0.3233 0.088 Uiso 1 1 calc R . .
H24B H 0.4174 0.5321 0.3430 0.088 Uiso 1 1 calc R . .
H24C H 0.4298 0.4334 0.3002 0.088 Uiso 1 1 calc R . .
N2 N 0.4289(2) 0.0164(2) 0.6355(2) 0.0330(7) Uani 1 1 d . . .
N3 N 0.4065(3) 0.1564(2) 1.0302(2) 0.0400(7) Uani 1 1 d . A .
N4 N 0.4405(3) 0.5008(2) 0.8819(2) 0.0442(8) Uani 1 1 d . . .
N5 N 0.9553(3) 0.1970(3) 0.7751(3) 0.0496(9) Uani 1 1 d . . .
N6 N 0.9513(3) 0.1195(3) 0.5885(2) 0.0442(8) Uani 1 1 d . . .
N7 N 0.8768(3) 0.0004(3) 0.7722(2) 0.0469(8) Uani 1 1 d . A .
N8 N 0.6610(4) -0.2653(4) 0.7215(3) 0.0715(13) Uani 1 1 d . . .
P1 P 0.71315(6) 0.20637(6) 0.71979(5) 0.02685(17) Uani 1 1 d . . .
P2 P 0.50142(6) 0.23328(6) 0.68328(5) 0.02331(16) Uani 1 1 d . . .
P3 P 0.49936(6) 0.26714(6) 0.81178(5) 0.02472(16) Uani 1 1 d . A .
Cu1 Cu 0.37311(4) 0.31390(3) 0.61566(3) 0.02680(11) Uani 1 1 d . A .
Cu2 Cu 0.37326(4) 0.14242(3) 0.68069(3) 0.02721(11) Uani 1 1 d . A .
Cu3 Cu 0.36634(4) 0.22508(3) 0.92129(3) 0.02848(11) Uani 1 1 d . . .
Cu4 Cu 0.37648(4) 0.39523(3) 0.85440(3) 0.02998(11) Uani 1 1 d . A .
Cu5 Cu 0.87341(4) 0.13374(4) 0.71183(4) 0.03621(13) Uani 1 1 d . A .
I1 I 0.230040(16) 0.218246(15) 0.590034(15) 0.03175(6) Uani 1 1 d . . .
I2 I 0.281342(18) 0.109773(16) 0.847950(14) 0.03424(7) Uani 1 1 d . A .
I3 I 0.22565(2) 0.367281(16) 0.990584(16) 0.04747(8) Uani 1 1 d . A .
I4 I 0.281795(17) 0.449724(15) 0.720266(14) 0.03164(6) Uani 1 1 d . . .
N10 N 1.005(3) 0.301(3) 0.259(4) 0.087(9) Uani 0.50 1 d P C 2
C41 C 1.0049(11) 0.3704(10) 0.2279(11) 0.052(3) Uani 0.50 1 d P C 2
C42 C 1.0063(8) 0.4646(7) 0.1819(7) 0.061(3) Uani 0.50 1 d P C 2
H42A H 1.0515 0.4598 0.1240 0.092 Uiso 0.50 1 calc PR C 2
H42B H 1.0319 0.5054 0.2163 0.092 Uiso 0.50 1 calc PR C 2
H42C H 0.9365 0.4919 0.1747 0.092 Uiso 0.50 1 calc PR C 2
N10A N 0.980(3) 0.327(4) 0.262(4) 0.077(9) Uani 0.50 1 d P D 1
C41A C 0.9681(10) 0.3722(8) 0.1969(9) 0.053(3) Uani 0.50 1 d P D 1
C42A C 0.9486(7) 0.4216(7) 0.1132(6) 0.053(2) Uani 0.50 1 d P D 1
H42D H 0.9429 0.3752 0.0734 0.079 Uiso 0.50 1 calc PR D 1
H42E H 1.0055 0.4566 0.0863 0.079 Uiso 0.50 1 calc PR D 1
H42F H 0.8843 0.4660 0.1239 0.079 Uiso 0.50 1 calc PR D 1
N1S N 1.0282(10) -0.1736(10) 0.9565(8) 0.086(3) Uiso 0.50 1 d P E -1
C11S C 1.0269(14) -0.1121(14) 0.9653(11) 0.100(5) Uiso 0.50 1 d P E -1
C12S C 1.0306(13) -0.0345(11) 1.0065(11) 0.090(4) Uiso 0.50 1 d P E -1
H12A H 0.9943 0.0217 0.9784 0.135 Uiso 0.50 1 calc PR E -1
H12B H 1.1025 -0.0263 1.0022 0.135 Uiso 0.50 1 calc PR E -1
H12C H 0.9976 -0.0429 1.0686 0.135 Uiso 0.50 1 calc PR E -1
C1S C 0.9743(6) -0.5553(4) 0.5251(5) 0.063(3) Uiso 0.50 1 d PG F -1
C2S C 0.9469(6) -0.5058(6) 0.4496(5) 0.0571(17) Uiso 0.50 1 d PG F -1
H2SA H 0.9009 -0.5287 0.4210 0.069 Uiso 0.50 1 calc PR F -1
C3S C 0.9867(8) -0.4229(6) 0.4161(5) 0.086(4) Uiso 0.50 1 d PG F -1
H3SA H 0.9679 -0.3892 0.3645 0.104 Uiso 0.50 1 calc PR F -1
C4S C 1.0539(8) -0.3894(5) 0.4580(7) 0.113(4) Uiso 0.50 1 d PG F -1
H4SA H 1.0811 -0.3328 0.4350 0.135 Uiso 0.50 1 calc PR F -1
C5S C 1.0813(7) -0.4388(6) 0.5334(6) 0.078(3) Uiso 0.50 1 d PG F -1
H5SA H 1.1273 -0.4160 0.5621 0.094 Uiso 0.50 1 calc PR F -1
C6S C 1.0415(6) -0.5218(5) 0.5670(4) 0.0571(17) Uiso 0.50 1 d PG F -1
H6SA H 1.0602 -0.5555 0.6186 0.069 Uiso 0.50 1 calc PR F -1
C7S C 0.9414(17) -0.6365(14) 0.5648(14) 0.113(4) Uiso 0.50 1 d P F -1
H7SA H 0.9289 -0.6742 0.5204 0.169 Uiso 0.50 1 calc PR F -1
H7SB H 0.8775 -0.6213 0.6076 0.169 Uiso 0.50 1 calc PR F -1
H7SC H 0.9941 -0.6729 0.5952 0.169 Uiso 0.50 1 calc PR F -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
C1 C2 1.497(5) . ?
C1 P1 1.722(3) . ?
C1 P2 1.744(3) . ?
C2 C7 1.403(5) . ?
C2 C3 1.409(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.506(5) . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(6) . ?
C5 C9 1.509(5) . ?
C6 C7 1.393(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.506(5) . ?
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 C12 1.492(5) . ?
C11 P1 1.727(4) . ?
C11 P3 1.737(3) . ?
C12 C17 1.373(12) . ?
C12 C13A 1.374(13) . ?
C12 C17A 1.479(13) . ?
C12 C13 1.489(12) . ?
C13 C14 1.401(14) . ?
C13 C18 1.50(2) . ?
C14 C15 1.400(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(13) . ?
C15 C19 1.518(11) . ?
C16 C17 1.402(15) . ?
C16 H16 0.9500 . ?
C17 C20 1.501(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13A C14A 1.390(15) . ?
C13A C18A 1.49(2) . ?
C14A C15A 1.393(14) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(13) . ?
C15A C19A 1.499(12) . ?
C16A C17A 1.397(15) . ?
C16A H16A 0.9500 . ?
C17A C20A 1.51(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C25 N2 1.139(5) . ?
C25 C26 1.457(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.140(5) . ?
C27 C28 1.456(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N4 1.139(5) . ?
C29 C30 1.453(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N5 1.116(6) . ?
C31 C32 1.456(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N6 1.132(5) . ?
C33 C34 1.459(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.122(6) . ?
C35 C36B 1.520(12) . ?
C35 C36A 1.531(14) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 N8 1.126(7) . ?
C37 C38 1.460(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 C23 1.134(5) . ?
N1 Cu1 1.996(3) . ?
C23 C24 1.456(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2 Cu2 1.984(3) . ?
N3 Cu3 1.995(3) . ?
N4 Cu4 1.987(3) . ?
N5 Cu5 1.997(4) . ?
N6 Cu5 2.001(4) . ?
N7 Cu5 2.035(4) . ?
P1 Cu5 2.2168(10) . ?
P2 P3 2.1047(11) . ?
P2 Cu1 2.2918(9) . ?
P2 Cu2 2.3348(9) . ?
P3 Cu3 2.3079(9) . ?
P3 Cu4 2.3133(10) . ?
Cu1 Cu2 2.5556(7) . ?
Cu1 I4 2.6515(5) . ?
Cu1 I1 2.6558(5) . ?
Cu2 I1 2.6433(5) . ?
Cu2 I2 2.6671(5) . ?
Cu3 Cu4 2.5606(7) . ?
Cu3 I2 2.6330(5) . ?
Cu3 I3 2.6941(6) . ?
Cu4 I4 2.6493(6) . ?
Cu4 I3 2.6563(5) . ?
N10 C41 1.06(6) . ?
C41 C42 1.459(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N10A C41A 1.17(6) . ?
C41A C42A 1.467(17) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
N1S C11S 0.905(18) . ?
C11S C12S 1.36(2) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C1S C7S 1.35(2) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
C2 C1 P1 117.4(2) . . ?
C2 C1 P2 124.5(2) . . ?
P1 C1 P2 118.10(19) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 120.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 C8 120.2(3) . . ?
C2 C3 C8 120.7(3) . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C9 120.1(4) . . ?
C4 C5 C9 122.0(4) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 119.3(3) . . ?
C6 C7 C10 119.5(3) . . ?
C2 C7 C10 121.2(3) . . ?
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 . . ?
C12 C11 P1 119.0(3) . . ?
C12 C11 P3 123.2(3) . . ?
P1 C11 P3 117.77(18) . . ?
C17 C12 C13A 109.7(8) . . ?
C17 C12 C17A 21.5(4) . . ?
C13A C12 C17A 116.5(8) . . ?
C17 C12 C13 117.4(7) . . ?
C13A C12 C13 22.0(3) . . ?
C17A C12 C13 131.2(7) . . ?
C17 C12 C11 125.8(6) . . ?
C13A C12 C11 124.4(6) . . ?
C17A C12 C11 114.6(6) . . ?
C13 C12 C11 114.1(5) . . ?
C14 C13 C12 118.6(9) . . ?
C14 C13 C18 119.7(11) . . ?
C12 C13 C18 121.0(11) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 117.9(7) . . ?
C16 C15 C19 121.5(7) . . ?
C14 C15 C19 120.6(8) . . ?
C15 C16 C17 122.9(8) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 120.5(9) . . ?
C12 C17 C20 117.4(10) . . ?
C16 C17 C20 121.6(11) . . ?
C12 C13A C14A 120.0(10) . . ?
C12 C13A C18A 118.9(11) . . ?
C14A C13A C18A 120.7(12) . . ?
C13A C14A C15A 122.2(9) . . ?
C13A C14A H14A 118.9 . . ?
C15A C14A H14A 118.9 . . ?
C16A C15A C14A 118.2(7) . . ?
C16A C15A C19A 119.9(9) . . ?
C14A C15A C19A 121.9(9) . . ?
C15A C16A C17A 121.2(9) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A C12 118.1(10) . . ?
C16A C17A C20A 118.3(12) . . ?
C12 C17A C20A 123.1(11) . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15A C19A H19D 109.5 . . ?
C15A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C15A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C25 C26 178.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 179.7(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 178.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 179.5(6) . . ?
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 . . ?
N6 C33 C34 178.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36B 165.8(9) . . ?
N7 C35 C36A 160.1(10) . . ?
C36B C35 C36A 33.9(7) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N8 C37 C38 176.6(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 N1 Cu1 174.7(3) . . ?
N1 C23 C24 178.9(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N2 Cu2 177.1(3) . . ?
C27 N3 Cu3 178.6(3) . . ?
C29 N4 Cu4 178.1(4) . . ?
C31 N5 Cu5 172.4(4) . . ?
C33 N6 Cu5 168.6(4) . . ?
C35 N7 Cu5 170.3(4) . . ?
C1 P1 C11 103.90(15) . . ?
C1 P1 Cu5 126.97(12) . . ?
C11 P1 Cu5 126.28(11) . . ?
C1 P2 P3 99.79(11) . . ?
C1 P2 Cu1 132.86(11) . . ?
P3 P2 Cu1 116.60(4) . . ?
C1 P2 Cu2 127.09(11) . . ?
P3 P2 Cu2 111.58(4) . . ?
Cu1 P2 Cu2 67.05(3) . . ?
C11 P3 P2 100.42(12) . . ?
C11 P3 Cu3 127.26(11) . . ?
P2 P3 Cu3 117.35(4) . . ?
C11 P3 Cu4 130.81(12) . . ?
P2 P3 Cu4 112.61(4) . . ?
Cu3 P3 Cu4 67.30(3) . . ?
N1 Cu1 P2 117.00(9) . . ?
N1 Cu1 Cu2 136.44(9) . . ?
P2 Cu1 Cu2 57.28(2) . . ?
N1 Cu1 I4 105.84(9) . . ?
P2 Cu1 I4 104.56(3) . . ?
Cu2 Cu1 I4 117.50(2) . . ?
N1 Cu1 I1 102.68(9) . . ?
P2 Cu1 I1 117.89(3) . . ?
Cu2 Cu1 I1 60.921(16) . . ?
I4 Cu1 I1 108.121(18) . . ?
N2 Cu2 P2 112.96(9) . . ?
N2 Cu2 Cu1 134.91(10) . . ?
P2 Cu2 Cu1 55.67(2) . . ?
N2 Cu2 I1 105.98(9) . . ?
P2 Cu2 I1 116.78(3) . . ?
Cu1 Cu2 I1 61.411(16) . . ?
N2 Cu2 I2 106.37(10) . . ?
P2 Cu2 I2 106.18(3) . . ?
Cu1 Cu2 I2 118.72(2) . . ?
I1 Cu2 I2 108.048(18) . . ?
N3 Cu3 P3 116.08(10) . . ?
N3 Cu3 Cu4 131.81(10) . . ?
P3 Cu3 Cu4 56.45(3) . . ?
N3 Cu3 I2 107.79(10) . . ?
P3 Cu3 I2 104.10(3) . . ?
Cu4 Cu3 I2 120.32(2) . . ?
N3 Cu3 I3 100.64(11) . . ?
P3 Cu3 I3 116.86(3) . . ?
Cu4 Cu3 I3 60.667(16) . . ?
I2 Cu3 I3 111.29(2) . . ?
N4 Cu4 P3 111.22(12) . . ?
N4 Cu4 Cu3 133.73(10) . . ?
P3 Cu4 Cu3 56.25(2) . . ?
N4 Cu4 I4 110.16(10) . . ?
P3 Cu4 I4 106.40(3) . . ?
Cu3 Cu4 I4 116.10(2) . . ?
N4 Cu4 I3 106.21(10) . . ?
P3 Cu4 I3 118.14(3) . . ?
Cu3 Cu4 I3 62.153(16) . . ?
I4 Cu4 I3 104.40(2) . . ?
N5 Cu5 N6 108.18(15) . . ?
N5 Cu5 N7 104.12(16) . . ?
N6 Cu5 N7 106.15(15) . . ?
N5 Cu5 P1 112.92(12) . . ?
N6 Cu5 P1 113.70(10) . . ?
N7 Cu5 P1 111.12(10) . . ?
Cu2 I1 Cu1 57.668(15) . . ?
Cu3 I2 Cu2 99.059(16) . . ?
Cu4 I3 Cu3 57.179(15) . . ?
Cu4 I4 Cu1 98.954(16) . . ?
N10 C41 C42 177(3) . . ?
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 . . ?
N10A C41A C42A 175(3) . . ?
N1S C11S C12S 160(2) . . ?
C7S C1S C2S 126.2(11) . . ?
C7S C1S C6S 113.8(11) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        66.66
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.977
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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 1043729'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
"[Cu4 (Me CN)4 I6){P3 C2 (Mes)2}(Cu(Me C N)3)]\'u2(C7H8)"
_chemical_formula_sum            'C49 H57 Cu7 I6 N4 P3'
_chemical_formula_weight         2001.07

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'
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'

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

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

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

_cell_length_a                   31.3947(18)
_cell_length_b                   12.7194(5)
_cell_length_c                   16.5419(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.401(6)
_cell_angle_gamma                90
_cell_volume                     6230.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5948
_cell_measurement_theta_min      4.4070
_cell_measurement_theta_max      66.8220

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2349
_exptl_crystal_size_mid          0.0419
_exptl_crystal_size_min          0.0349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             3780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    26.917
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_type   analytical
_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)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1773
_diffrn_reflns_number            15147
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.782
_diffrn_reflns_theta_max         66.963
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5489
_reflns_number_gt                4289
_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    SHEXLS-97
_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)+(0.0724P)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         5489
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
I1 I 0.00395(2) 0.42319(3) 0.38406(3) 0.02631(13) Uani 1 1 d . . . . .
I2 I 0.12784(2) 0.48332(4) 0.32337(3) 0.03756(16) Uani 1 1 d . . . . .
I3 I 0.07339(2) 1.18157(3) 0.30108(3) 0.03050(14) Uani 1 1 d . . . . .
Cu1 Cu 0.05918(6) 0.58396(12) 0.34869(9) 0.0577(4) Uani 1 1 d . . . . .
Cu2 Cu 0.06221(4) 0.55965(8) 0.18926(7) 0.0311(3) Uani 1 1 d . . . . .
Cu3 Cu 0.04849(4) 0.37741(8) 0.27575(7) 0.0322(3) Uani 1 1 d . . . . .
Cu4 Cu 0.0000 1.08223(11) 0.2500 0.0290(4) Uani 1 2 d S T P . .
P1 P 0.02580(7) 0.69418(15) 0.22375(17) 0.0392(5) Uani 1 1 d . . . . .
P2 P 0.0000 0.9100(2) 0.2500 0.0299(6) Uani 1 2 d S T P . .
N1 N 0.0779(3) 0.6613(6) 0.4577(5) 0.0405(17) Uani 1 1 d . . . . .
N2 N 0.0945(2) 0.6056(6) 0.1117(5) 0.0374(16) Uani 1 1 d . . . . .
C1 C 0.0349(3) 0.8276(6) 0.2189(5) 0.0327(18) Uani 1 1 d . . . . .
C11 C 0.0692(3) 0.8705(5) 0.1831(5) 0.0292(17) Uani 1 1 d . . . . .
C11N C 0.0894(3) 0.7016(7) 0.5236(6) 0.0356(19) Uani 1 1 d . . . . .
C12 C 0.1130(3) 0.8933(6) 0.2392(6) 0.0371(19) Uani 1 1 d . . . . .
C12N C 0.1040(4) 0.7517(8) 0.6059(6) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.1368 0.7615 0.6250 0.077 Uiso 1 1 calc R U . . .
H12B H 0.0961 0.7075 0.6473 0.077 Uiso 1 1 calc R U . . .
H12C H 0.0892 0.8202 0.6018 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1440(3) 0.9380(7) 0.2041(7) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.1735 0.9544 0.2413 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1331(3) 0.9587(7) 0.1181(7) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.0899(3) 0.9346(6) 0.0636(6) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.0821 0.9485 0.0040 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0581(3) 0.8903(6) 0.0951(6) 0.0366(19) Uani 1 1 d . . . . .
C17 C 0.1265(3) 0.8718(8) 0.3336(6) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.1589 0.8849 0.3605 0.073 Uiso 1 1 calc R U . . .
H17B H 0.1199 0.7983 0.3427 0.073 Uiso 1 1 calc R U . . .
H17C H 0.1095 0.9180 0.3592 0.073 Uiso 1 1 calc R U . . .
C18 C 0.1682(4) 1.0053(9) 0.0840(8) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.1929 0.9550 0.0922 0.093 Uiso 1 1 calc R U . . .
H18B H 0.1800 1.0705 0.1149 0.093 Uiso 1 1 calc R U . . .
H18C H 0.1543 1.0206 0.0228 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0121(3) 0.8624(7) 0.0330(6) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.0096 0.8872 -0.0244 0.066 Uiso 1 1 calc R U . . .
H19B H -0.0113 0.8959 0.0513 0.066 Uiso 1 1 calc R U . . .
H19C H 0.0081 0.7859 0.0319 0.066 Uiso 1 1 calc R U . . .
C21N C 0.1147(3) 0.6473(6) 0.0745(5) 0.0329(18) Uani 1 1 d . . . . .
C22N C 0.1400(3) 0.6986(7) 0.0273(6) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.1621 0.6494 0.0188 0.064 Uiso 1 1 calc R U . . .
H22B H 0.1556 0.7599 0.0595 0.064 Uiso 1 1 calc R U . . .
H22C H 0.1193 0.7213 -0.0286 0.064 Uiso 1 1 calc R U . . .
C11S C 0.2458(3) 0.7243(8) 0.6778(6) 0.043(2) Uani 1 1 d . . . . .
C12S C 0.2305(3) 0.6370(8) 0.7114(6) 0.047(2) Uani 1 1 d . . . . .
H12S H 0.2407 0.6253 0.7716 0.056 Uiso 1 1 calc R U . . .
C13S C 0.1999(3) 0.5662(7) 0.6562(6) 0.043(2) Uani 1 1 d . . . . .
H13S H 0.1893 0.5073 0.6792 0.052 Uiso 1 1 calc R U . . .
C14S C 0.1857(3) 0.5818(7) 0.5699(6) 0.046(2) Uani 1 1 d . . . . .
H14S H 0.1655 0.5332 0.5328 0.056 Uiso 1 1 calc R U . . .
C15S C 0.2003(3) 0.6675(7) 0.5363(6) 0.041(2) Uani 1 1 d . . . . .
H15S H 0.1902 0.6780 0.4760 0.049 Uiso 1 1 calc R U . . .
C16S C 0.2293(3) 0.7378(7) 0.5893(6) 0.041(2) Uani 1 1 d . . . . .
H16S H 0.2385 0.7977 0.5650 0.049 Uiso 1 1 calc R U . . .
C17S C 0.2775(4) 0.8012(10) 0.7361(8) 0.070(3) Uani 1 1 d . . . . .
H17D H 0.2873 0.8525 0.7018 0.105 Uiso 1 1 calc R U . . .
H17E H 0.3038 0.7637 0.7741 0.105 Uiso 1 1 calc R U . . .
H17F H 0.2620 0.8378 0.7705 0.105 Uiso 1 1 calc R U . . .
C21S C 0.2300(4) 0.8363(14) -0.0509(9) 0.081(4) Uani 1 1 d . . . . .
C22S C 0.2609(5) 0.8518(16) 0.0308(10) 0.089(5) Uani 1 1 d . . . . .
H22S H 0.2686 0.9208 0.0527 0.106 Uiso 1 1 calc R U . . .
C23S C 0.2197(5) 0.7352(16) -0.0801(10) 0.091(5) Uani 1 1 d . . . . .
H23S H 0.1986 0.7245 -0.1359 0.109 Uiso 1 1 calc R U . . .
C24S C 0.2114(8) 0.910(2) -0.0959(16) 0.064(6) Uani 0.5 1 d . . P . .
H24A H 0.1811 0.9191 -0.0924 0.096 Uiso 0.5 1 calc R U P . .
H24B H 0.2091 0.8958 -0.1554 0.096 Uiso 0.5 1 calc R U P . .
H24C H 0.2290 0.9742 -0.0761 0.096 Uiso 0.5 1 calc R 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
I1 Cu1 2.8643(16) . ?
I1 Cu2 2.6690(12) 2 ?
I1 Cu3 2.6733(12) 2 ?
I1 Cu3 2.6776(13) . ?
I2 Cu1 2.6572(19) . ?
I2 Cu2 2.6595(13) . ?
I2 Cu3 2.7088(13) . ?
I3 Cu3 2.6026(12) 1_565 ?
I3 Cu4 2.5152(9) . ?
Cu1 Cu2 2.6883(18) . ?
Cu1 Cu3 2.8639(18) . ?
Cu1 P1 2.428(3) . ?
Cu1 N1 1.965(8) . ?
Cu2 I1 2.6691(12) 2 ?
Cu2 Cu3 2.8310(15) . ?
Cu2 P1 2.235(2) . ?
Cu2 N2 1.969(8) . ?
Cu3 I1 2.6734(12) 2 ?
Cu3 I3 2.6026(12) 1_545 ?
Cu3 Cu3 2.876(2) 2 ?
Cu4 I3 2.5151(9) 2 ?
Cu4 P2 2.191(3) . ?
P1 P1 2.077(5) 2 ?
P1 C1 1.727(7) . ?
P2 C1 1.715(8) . ?
P2 C1 1.715(8) 2 ?
N1 C11N 1.150(11) . ?
N2 C21N 1.150(11) . ?
C1 C11 1.493(11) . ?
C11 C12 1.411(12) . ?
C11 C16 1.402(12) . ?
C11N C12N 1.434(13) . ?
C12 C13 1.407(13) . ?
C12 C17 1.501(13) . ?
C13 C14 1.373(14) . ?
C14 C15 1.390(13) . ?
C14 C18 1.516(13) . ?
C15 C16 1.390(13) . ?
C16 C19 1.510(13) . ?
C21N C22N 1.441(13) . ?
C11S C12S 1.397(14) . ?
C11S C16S 1.392(13) . ?
C11S C17S 1.496(14) . ?
C12S C13S 1.408(14) . ?
C13S C14S 1.362(13) . ?
C14S C15S 1.369(13) . ?
C15S C16S 1.367(13) . ?
C21S C22S 1.39(2) . ?
C21S C23S 1.37(2) . ?
C21S C24S 1.22(3) . ?
C22S C23S 1.39(2) 7_565 ?
C23S C22S 1.39(2) 7_565 ?

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
Cu2 I1 Cu1 82.84(5) 2 . ?
Cu2 I1 Cu3 64.00(4) 2 2 ?
Cu2 I1 Cu3 109.75(4) 2 . ?
Cu3 I1 Cu1 99.75(4) 2 . ?
Cu3 I1 Cu1 62.12(4) . . ?
Cu3 I1 Cu3 65.03(5) 2 . ?
Cu1 I2 Cu2 60.75(4) . . ?
Cu1 I2 Cu3 64.50(4) . . ?
Cu2 I2 Cu3 63.65(4) . . ?
Cu4 I3 Cu3 103.54(4) . 1_565 ?
I2 Cu1 I1 105.43(6) . . ?
I2 Cu1 Cu2 59.67(4) . . ?
I2 Cu1 Cu3 58.62(4) . . ?
Cu2 Cu1 I1 109.84(5) . . ?
Cu2 Cu1 Cu3 61.22(4) . . ?
Cu3 Cu1 I1 55.74(4) . . ?
P1 Cu1 I1 117.82(8) . . ?
P1 Cu1 I2 106.69(8) . . ?
P1 Cu1 Cu2 51.49(6) . . ?
P1 Cu1 Cu3 102.36(7) . . ?
N1 Cu1 I1 100.7(2) . . ?
N1 Cu1 I2 112.1(2) . . ?
N1 Cu1 Cu2 149.4(2) . . ?
N1 Cu1 Cu3 143.5(2) . . ?
N1 Cu1 P1 113.9(2) . . ?
I1 Cu2 Cu1 104.17(5) 2 . ?
I1 Cu2 Cu3 58.07(3) 2 . ?
I2 Cu2 I1 114.33(4) . 2 ?
I2 Cu2 Cu1 59.58(5) . . ?
I2 Cu2 Cu3 59.02(3) . . ?
Cu1 Cu2 Cu3 62.45(5) . . ?
P1 Cu2 I1 103.13(7) . 2 ?
P1 Cu2 I2 112.75(8) . . ?
P1 Cu2 Cu1 58.24(8) . . ?
P1 Cu2 Cu3 108.75(8) . . ?
N2 Cu2 I1 112.8(2) . 2 ?
N2 Cu2 I2 103.2(2) . . ?
N2 Cu2 Cu1 143.0(2) . . ?
N2 Cu2 Cu3 140.3(2) . . ?
N2 Cu2 P1 110.9(2) . . ?
I1 Cu3 I1 109.11(4) 2 . ?
I1 Cu3 I2 112.59(4) 2 . ?
I1 Cu3 I2 109.36(4) . . ?
I1 Cu3 Cu1 99.46(5) 2 . ?
I1 Cu3 Cu1 62.14(4) . . ?
I1 Cu3 Cu2 57.93(3) 2 . ?
I1 Cu3 Cu2 111.16(5) . . ?
I1 Cu3 Cu3 57.56(4) 2 2 ?
I1 Cu3 Cu3 57.41(4) . 2 ?
I2 Cu3 Cu1 56.87(4) . . ?
I2 Cu3 Cu2 57.33(3) . . ?
I2 Cu3 Cu3 150.10(3) . 2 ?
I3 Cu3 I1 114.90(4) 1_545 2 ?
I3 Cu3 I1 107.22(4) 1_545 . ?
I3 Cu3 I2 103.37(4) 1_545 . ?
I3 Cu3 Cu1 145.41(6) 1_545 . ?
I3 Cu3 Cu2 140.99(6) 1_545 . ?
I3 Cu3 Cu3 106.23(3) 1_545 2 ?
Cu1 Cu3 Cu3 95.11(5) . 2 ?
Cu2 Cu3 Cu1 56.33(4) . . ?
Cu2 Cu3 Cu3 100.03(4) . 2 ?
I3 Cu4 I3 119.69(6) 2 . ?
P2 Cu4 I3 120.16(3) . 2 ?
P2 Cu4 I3 120.16(3) . . ?
Cu2 P1 Cu1 70.28(7) . . ?
P1 P1 Cu1 79.64(13) 2 . ?
P1 P1 Cu2 130.02(7) 2 . ?
C1 P1 Cu1 125.1(3) . . ?
C1 P1 Cu2 129.3(3) . . ?
C1 P1 P1 100.6(3) . 2 ?
C1 P2 Cu4 127.7(3) . . ?
C1 P2 Cu4 127.7(3) 2 . ?
C1 P2 C1 104.6(5) . 2 ?
C11N N1 Cu1 176.5(7) . . ?
C21N N2 Cu2 168.6(7) . . ?
P2 C1 P1 117.0(5) . . ?
C11 C1 P1 122.0(6) . . ?
C11 C1 P2 120.8(5) . . ?
C12 C11 C1 119.2(7) . . ?
C16 C11 C1 120.9(7) . . ?
C16 C11 C12 119.9(7) . . ?
N1 C11N C12N 179.6(11) . . ?
C11 C12 C17 121.6(8) . . ?
C13 C12 C11 117.9(8) . . ?
C13 C12 C17 120.5(8) . . ?
C14 C13 C12 122.3(9) . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 C18 119.9(9) . . ?
C15 C14 C18 121.1(9) . . ?
C14 C15 C16 120.8(9) . . ?
C11 C16 C19 121.0(8) . . ?
C15 C16 C11 120.0(8) . . ?
C15 C16 C19 118.9(8) . . ?
N2 C21N C22N 179.3(9) . . ?
C12S C11S C17S 120.4(9) . . ?
C16S C11S C12S 117.4(8) . . ?
C16S C11S C17S 122.2(10) . . ?
C11S C12S C13S 120.0(8) . . ?
C14S C13S C12S 120.2(9) . . ?
C13S C14S C15S 120.3(9) . . ?
C16S C15S C14S 120.1(8) . . ?
C15S C16S C11S 122.0(8) . . ?
C23S C21S C22S 118.7(17) . . ?
C24S C21S C22S 122(2) . . ?
C24S C21S C23S 119.6(19) . . ?
C23S C22S C21S 119.1(15) 7_565 . ?
C21S C23S C22S 122.2(14) . 7_565 ?

_refine_diff_density_max         2.844
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.175

_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_ch316d
_database_code_depnum_ccdc_archive 'CCDC 1043730'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
"[(P3 C2 Mes2)2{Cu(Me C N)3}2{Cu I)}6]\'u0.5CH2Cl2\'u3MeCN"
_chemical_formula_sum            'C58.50 H72 Cl Cu8 I6 N9 P6'
_chemical_formula_weight         2392.24

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   48.744(3)
_cell_length_b                   12.3812(5)
_cell_length_c                   30.1538(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.951(9)
_cell_angle_gamma                90.00
_cell_volume                     16075.2(21)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4560
_cell_measurement_theta_min      3.6338
_cell_measurement_theta_max      66.6156

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2683
_exptl_crystal_size_mid          0.1746
_exptl_crystal_size_min          0.0280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9144
_exptl_absorpt_coefficient_mu    22.113
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
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         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean 5.2715
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60525
_diffrn_reflns_av_R_equivalents  0.1701
_diffrn_reflns_av_sigmaI/netI    0.1696
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         66.72
_reflns_number_total             14144
_reflns_number_gt                6817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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     
'calc w=1/[σ²(Fo²)+(0.0863P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14144
_refine_ls_number_parameters     815
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_restrained_S_all      0.790
_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
Cu1 Cu 0.58548(5) 0.40544(16) 0.42553(7) 0.0381(5) Uani 1 1 d . . .
Cu2 Cu 0.64287(5) 0.41488(16) 0.48991(7) 0.0400(5) Uani 1 1 d . . .
Cu3 Cu 0.66463(5) 0.23434(16) 0.52424(8) 0.0392(5) Uani 1 1 d . . .
Cu4 Cu 0.62776(5) 0.07571(17) 0.50431(8) 0.0442(5) Uani 1 1 d . . .
Cu5 Cu 0.57056(5) 0.08121(16) 0.44821(7) 0.0383(5) Uani 1 1 d . . .
Cu6 Cu 0.55034(5) 0.24335(17) 0.39484(7) 0.0407(5) Uani 1 1 d . . .
Cu7 Cu 0.56901(5) 0.32610(16) 0.64450(7) 0.0337(5) Uani 1 1 d . . .
Cu8 Cu 0.63691(5) 0.16008(16) 0.27839(7) 0.0375(5) Uani 1 1 d . . .
I1 I 0.53805(2) 0.40305(8) 0.33481(3) 0.0392(2) Uani 1 1 d . . .
I2 I 0.60966(2) 0.58455(7) 0.47174(4) 0.0418(2) Uani 1 1 d . . .
I3 I 0.70188(2) 0.39772(8) 0.54889(4) 0.0422(2) Uani 1 1 d . . .
I4 I 0.68560(2) 0.04129(7) 0.53381(4) 0.0420(2) Uani 1 1 d . . .
I5 I 0.59270(2) -0.06698(7) 0.51527(3) 0.0384(2) Uani 1 1 d . . .
I6 I 0.51368(2) 0.07850(8) 0.37750(3) 0.0433(2) Uani 1 1 d . . .
P1 P 0.62189(8) 0.2620(3) 0.53652(12) 0.0293(7) Uani 1 1 d . . .
P2 P 0.57483(8) 0.2799(3) 0.48107(11) 0.0275(7) Uani 1 1 d . . .
P3 P 0.58178(8) 0.3189(3) 0.58297(12) 0.0291(7) Uani 1 1 d . . .
P4 P 0.60185(8) 0.1381(3) 0.41334(12) 0.0295(7) Uani 1 1 d . . .
P5 P 0.62784(8) 0.2835(3) 0.42885(12) 0.0283(7) Uani 1 1 d . . .
P6 P 0.62968(8) 0.1635(3) 0.34519(12) 0.0324(8) Uani 1 1 d . . .
N1A N 0.5271(3) 0.2733(10) 0.6292(4) 0.038(3) Uani 1 1 d . . .
C1A C 0.5014(4) 0.2587(12) 0.6207(6) 0.043(4) Uani 1 1 d . . .
C1B C 0.4696(4) 0.2431(15) 0.6105(7) 0.055(4) Uani 1 1 d . . .
H1BA H 0.4581 0.2048 0.5786 0.055 Uiso 1 1 calc R . .
H1BB H 0.4599 0.3135 0.6085 0.055 Uiso 1 1 calc R . .
H1BC H 0.4692 0.2005 0.6376 0.055 Uiso 1 1 calc R . .
N2A N 0.5670(3) 0.4691(11) 0.6770(4) 0.042(3) Uani 1 1 d . . .
C2A C 0.5608(4) 0.5501(12) 0.6899(6) 0.038(3) Uani 1 1 d . . .
C2B C 0.5510(4) 0.6520(13) 0.7022(6) 0.053(4) Uani 1 1 d . . .
H2BA H 0.5688 0.6865 0.7302 0.053 Uiso 1 1 calc R . .
H2BB H 0.5347 0.6383 0.7118 0.053 Uiso 1 1 calc R . .
H2BC H 0.5430 0.6998 0.6728 0.053 Uiso 1 1 calc R . .
N3A N 0.5982(3) 0.2414(10) 0.7066(5) 0.042(3) Uani 1 1 d . . .
C3A C 0.6166(4) 0.2003(12) 0.7412(6) 0.042(4) Uani 1 1 d . . .
C3B C 0.6407(4) 0.1484(13) 0.7864(6) 0.052(4) Uani 1 1 d . . .
H3BA H 0.6311 0.0953 0.7990 0.052 Uiso 1 1 calc R . .
H3BB H 0.6515 0.2033 0.8123 0.052 Uiso 1 1 calc R . .
H3BC H 0.6556 0.1120 0.7783 0.052 Uiso 1 1 calc R . .
N4A N 0.6045(3) 0.0940(11) 0.2152(5) 0.051(3) Uani 1 1 d . . .
C4A C 0.5864(3) 0.0646(11) 0.1769(6) 0.033(3) Uani 1 1 d . . .
C4B C 0.5621(4) 0.0244(14) 0.1265(6) 0.056(4) Uani 1 1 d . . .
H4BA H 0.5434 0.0690 0.1150 0.056 Uiso 1 1 calc R . .
H4BB H 0.5570 -0.0509 0.1296 0.056 Uiso 1 1 calc R . .
H4BC H 0.5701 0.0291 0.1022 0.056 Uiso 1 1 calc R . .
N5A N 0.6367(3) 0.3141(12) 0.2548(5) 0.049(3) Uani 1 1 d . . .
C5A C 0.6414(4) 0.4009(15) 0.2499(5) 0.046(4) Uani 1 1 d . . .
C5B C 0.6469(4) 0.5166(12) 0.2429(6) 0.048(4) Uani 1 1 d . . .
H5BA H 0.6398 0.5308 0.2071 0.048 Uiso 1 1 calc R . .
H5BB H 0.6692 0.5324 0.2619 0.048 Uiso 1 1 calc R . .
H5BC H 0.6355 0.5626 0.2550 0.048 Uiso 1 1 calc R . .
N6A N 0.6779(3) 0.1069(11) 0.2862(5) 0.044(3) Uani 1 1 d . . .
C6A C 0.7023(4) 0.0855(13) 0.2953(6) 0.047(4) Uani 1 1 d . . .
C6B C 0.7341(4) 0.0564(17) 0.3059(7) 0.066(5) Uani 1 1 d . . .
H6BA H 0.7487 0.0747 0.3407 0.099 Uiso 1 1 calc R . .
H6BB H 0.7397 0.0965 0.2832 0.099 Uiso 1 1 calc R . .
H6BC H 0.7352 -0.0213 0.3007 0.099 Uiso 1 1 calc R . .
C1 C 0.6180(3) 0.2903(10) 0.5894(5) 0.033(3) Uani 1 1 d . . .
C2 C 0.5573(3) 0.3084(10) 0.5181(5) 0.027(3) Uani 1 1 d . . .
C3 C 0.6407(4) 0.2746(10) 0.3848(5) 0.035(3) Uani 1 1 d . . .
C4 C 0.6076(3) 0.0891(11) 0.3648(4) 0.030(3) Uani 1 1 d . . .
C11 C 0.6470(3) 0.2867(10) 0.6389(4) 0.022(3) Uani 1 1 d . . .
C12 C 0.6663(3) 0.3784(12) 0.6567(5) 0.036(3) Uani 1 1 d . . .
C13 C 0.6936(3) 0.3719(12) 0.7023(5) 0.035(3) Uani 1 1 d . . .
H13 H 0.7071 0.4326 0.7136 0.043 Uiso 1 1 calc R . .
C14 C 0.7017(4) 0.2782(12) 0.7318(5) 0.039(3) Uani 1 1 d . . .
C15 C 0.6823(3) 0.1888(12) 0.7123(5) 0.039(3) Uani 1 1 d . . .
H15 H 0.6878 0.1232 0.7308 0.047 Uiso 1 1 calc R . .
C16 C 0.6564(3) 0.1917(10) 0.6688(5) 0.029(3) Uani 1 1 d . . .
C17 C 0.6581(4) 0.4838(11) 0.6285(5) 0.040(3) Uani 1 1 d . . .
H17A H 0.6737 0.5383 0.6479 0.060 Uiso 1 1 calc R . .
H17B H 0.6377 0.5077 0.6234 0.060 Uiso 1 1 calc R . .
H17C H 0.6575 0.4739 0.5958 0.060 Uiso 1 1 calc R . .
C18 C 0.7311(3) 0.2753(15) 0.7811(6) 0.052(4) Uani 1 1 d . . .
H18A H 0.7332 0.2043 0.7967 0.079 Uiso 1 1 calc R . .
H18B H 0.7302 0.3312 0.8034 0.079 Uiso 1 1 calc R . .
H18C H 0.7489 0.2887 0.7752 0.079 Uiso 1 1 calc R . .
C19 C 0.6355(4) 0.0948(12) 0.6500(6) 0.047(4) Uani 1 1 d . . .
H19A H 0.6432 0.0382 0.6757 0.070 Uiso 1 1 calc R . .
H19B H 0.6354 0.0678 0.6193 0.070 Uiso 1 1 calc R . .
H19C H 0.6144 0.1152 0.6426 0.070 Uiso 1 1 calc R . .
C21 C 0.5231(3) 0.3194(10) 0.4935(5) 0.030(3) Uani 1 1 d . . .
C22 C 0.5045(3) 0.2325(11) 0.4955(5) 0.033(3) Uani 1 1 d . . .
C23 C 0.4735(3) 0.2404(11) 0.4707(5) 0.033(3) Uani 1 1 d . . .
H23 H 0.4616 0.1827 0.4736 0.040 Uiso 1 1 calc R . .
C24 C 0.4576(3) 0.3290(11) 0.4404(5) 0.035(3) Uani 1 1 d . . .
C25 C 0.4769(3) 0.4133(12) 0.4396(5) 0.034(3) Uani 1 1 d . . .
H25 H 0.4671 0.4762 0.4208 0.040 Uiso 1 1 calc R . .
C26 C 0.5076(3) 0.4107(10) 0.4632(4) 0.029(3) Uani 1 1 d . . .
C27 C 0.5207(3) 0.1318(11) 0.5260(5) 0.036(3) Uani 1 1 d . . .
H27A H 0.5051 0.0813 0.5256 0.054 Uiso 1 1 calc R . .
H27B H 0.5348 0.1527 0.5607 0.054 Uiso 1 1 calc R . .
H27C H 0.5326 0.0971 0.5112 0.054 Uiso 1 1 calc R . .
C28 C 0.4239(3) 0.3352(13) 0.4146(6) 0.045(4) Uani 1 1 d . . .
H28A H 0.4174 0.4037 0.3962 0.067 Uiso 1 1 calc R . .
H28B H 0.4161 0.3312 0.4392 0.067 Uiso 1 1 calc R . .
H28C H 0.4154 0.2749 0.3909 0.067 Uiso 1 1 calc R . .
C29 C 0.5256(4) 0.5041(11) 0.4581(5) 0.039(4) Uani 1 1 d . . .
H29A H 0.5111 0.5603 0.4373 0.059 Uiso 1 1 calc R . .
H29B H 0.5380 0.4794 0.4422 0.059 Uiso 1 1 calc R . .
H29C H 0.5394 0.5336 0.4914 0.059 Uiso 1 1 calc R . .
C31 C 0.6638(3) 0.3592(10) 0.3856(4) 0.029(3) Uani 1 1 d . . .
C32 C 0.6525(3) 0.4604(11) 0.3658(5) 0.029(3) Uani 1 1 d . . .
C33 C 0.6750(4) 0.5422(12) 0.3716(5) 0.038(3) Uani 1 1 d . . .
H33 H 0.6679 0.6130 0.3594 0.046 Uiso 1 1 calc R . .
C34 C 0.7045(4) 0.5217(12) 0.3930(5) 0.039(3) Uani 1 1 d . . .
C35 C 0.7155(3) 0.4220(13) 0.4108(5) 0.043(4) Uani 1 1 d . . .
H35 H 0.7372 0.4083 0.4257 0.051 Uiso 1 1 calc R . .
C36 C 0.6947(3) 0.3365(12) 0.4074(5) 0.035(3) Uani 1 1 d . . .
C37 C 0.6184(4) 0.4862(13) 0.3398(6) 0.044(4) Uani 1 1 d . . .
H37A H 0.6067 0.4235 0.3417 0.067 Uiso 1 1 calc R . .
H37B H 0.6118 0.5037 0.3046 0.067 Uiso 1 1 calc R . .
H37C H 0.6145 0.5481 0.3563 0.067 Uiso 1 1 calc R . .
C38 C 0.7280(4) 0.6106(14) 0.3990(7) 0.060(5) Uani 1 1 d . . .
H38A H 0.7169 0.6780 0.3843 0.090 Uiso 1 1 calc R . .
H38B H 0.7399 0.5888 0.3818 0.090 Uiso 1 1 calc R . .
H38C H 0.7422 0.6219 0.4347 0.090 Uiso 1 1 calc R . .
C39 C 0.7072(3) 0.2272(12) 0.4291(6) 0.040(3) Uani 1 1 d . . .
H39A H 0.6899 0.1790 0.4234 0.060 Uiso 1 1 calc R . .
H39B H 0.7209 0.2340 0.4653 0.060 Uiso 1 1 calc R . .
H39C H 0.7188 0.1972 0.4129 0.060 Uiso 1 1 calc R . .
C41 C 0.5909(3) -0.0141(11) 0.3381(5) 0.030(3) Uani 1 1 d . . .
C42 C 0.6038(4) -0.1157(10) 0.3595(5) 0.036(3) Uani 1 1 d . . .
C43 C 0.5871(4) -0.2088(11) 0.3354(6) 0.042(4) Uani 1 1 d . . .
H43 H 0.5944 -0.2771 0.3507 0.051 Uiso 1 1 calc R . .
C44 C 0.5600(4) -0.2039(13) 0.2896(6) 0.044(4) Uani 1 1 d . . .
C45 C 0.5478(4) -0.1030(12) 0.2692(5) 0.038(3) Uani 1 1 d . . .
H45 H 0.5290 -0.0990 0.2385 0.046 Uiso 1 1 calc R . .
C46 C 0.5626(3) -0.0081(10) 0.2932(5) 0.030(3) Uani 1 1 d . . .
C47 C 0.6322(4) -0.1236(12) 0.4083(6) 0.048(4) Uani 1 1 d . . .
H47A H 0.6397 -0.0509 0.4210 0.072 Uiso 1 1 calc R . .
H47B H 0.6482 -0.1627 0.4039 0.072 Uiso 1 1 calc R . .
H47C H 0.6275 -0.1624 0.4322 0.072 Uiso 1 1 calc R . .
C48 C 0.5431(5) -0.3070(13) 0.2628(6) 0.059(5) Uani 1 1 d . . .
H48A H 0.5237 -0.2879 0.2331 0.088 Uiso 1 1 calc R . .
H48B H 0.5386 -0.3508 0.2856 0.088 Uiso 1 1 calc R . .
H48C H 0.5563 -0.3483 0.2525 0.088 Uiso 1 1 calc R . .
C49 C 0.5493(4) 0.0991(11) 0.2709(5) 0.039(3) Uani 1 1 d . . .
H49A H 0.5302 0.0884 0.2393 0.059 Uiso 1 1 calc R . .
H49B H 0.5643 0.1394 0.2644 0.059 Uiso 1 1 calc R . .
H49C H 0.5446 0.1398 0.2943 0.059 Uiso 1 1 calc R . .
C1S C 0.7310(4) 0.6441(13) 0.7897(7) 0.047(4) Uani 1 1 d . . .
C2S C 0.7590(6) 0.6457(16) 0.8360(7) 0.077(6) Uani 1 1 d . . .
H2SA H 0.7579 0.7027 0.8575 0.077 Uiso 1 1 calc R . .
H2SB H 0.7766 0.6596 0.8295 0.077 Uiso 1 1 calc R . .
H2SC H 0.7619 0.5756 0.8527 0.077 Uiso 1 1 calc R . .
C3S C 0.3173(5) 0.130(2) 0.3312(8) 0.071(6) Uani 1 1 d . . .
C4S C 0.3405(6) 0.2050(15) 0.3462(8) 0.079(6) Uani 1 1 d . . .
H4SA H 0.3589 0.1721 0.3467 0.079 Uiso 1 1 calc R . .
H4SB H 0.3456 0.2309 0.3799 0.079 Uiso 1 1 calc R . .
H4SC H 0.3336 0.2659 0.3226 0.079 Uiso 1 1 calc R . .
C5S C 0.2209(5) 0.4200(15) 0.4109(8) 0.064(5) Uani 1 1 d . . .
C6S C 0.2316(5) 0.4426(16) 0.4616(7) 0.073(6) Uani 1 1 d . . .
H6SA H 0.2263 0.3828 0.4774 0.073 Uiso 1 1 calc R . .
H6SB H 0.2219 0.5092 0.4650 0.073 Uiso 1 1 calc R . .
H6SC H 0.2542 0.4519 0.4780 0.073 Uiso 1 1 calc R . .
N1S N 0.7099(5) 0.6411(13) 0.7521(8) 0.080(5) Uani 1 1 d . . .
N2S N 0.2980(5) 0.0713(17) 0.3183(8) 0.084(5) Uani 1 1 d . . .
N3S N 0.2116(6) 0.3985(14) 0.3684(7) 0.096(6) Uani 1 1 d . . .
Cl1S Cl 0.2999(3) 0.2863(8) 0.5031(5) 0.090(3) Uani 0.50 1 d PD . .
Cl2S Cl 0.2886(3) 0.2827(9) 0.4004(5) 0.096(4) Uani 0.50 1 d PD . .
C11S C 0.3076(12) 0.282(4) 0.4585(8) 0.091(14) Uiso 0.50 1 d PD . .
H11A H 0.3221 0.3438 0.4655 0.109 Uiso 0.50 1 calc PR . .
H11B H 0.3206 0.2169 0.4656 0.109 Uiso 0.50 1 calc PR . .


_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 Cu2 2.553(3) . ?
Cu1 Cu6 2.516(3) . ?
Cu1 I1 2.627(2) . ?
Cu1 I2 2.590(2) . ?
Cu1 P2 2.511(4) . ?
Cu1 P5 2.522(4) . ?
Cu2 Cu3 2.483(3) . ?
Cu2 I2 2.550(2) . ?
Cu2 I3 2.586(2) . ?
Cu2 P1 2.820(4) . ?
Cu2 P5 2.304(4) . ?
Cu3 Cu4 2.537(3) . ?
Cu3 I3 2.584(2) . ?
Cu3 I4 2.562(2) . ?
Cu3 P1 2.306(4) . ?
Cu3 P5 2.650(4) . ?
Cu4 Cu5 2.494(3) . ?
Cu4 I4 2.563(2) . ?
Cu4 I5 2.585(2) . ?
Cu4 P1 2.570(4) . ?
Cu4 P4 2.543(4) . ?
Cu5 Cu6 2.471(3) . ?
Cu5 I5 2.564(2) . ?
Cu5 I6 2.587(2) . ?
Cu5 P2 2.624(4) . ?
Cu5 P4 2.331(4) . ?
Cu6 I1 2.555(2) . ?
Cu6 I6 2.599(2) . ?
Cu6 P2 2.341(4) . ?
Cu6 P4 2.646(4) . ?
Cu7 P3 2.218(4) . ?
Cu7 N1A 1.983(13) . ?
Cu7 N2A 2.049(14) . ?
Cu7 N3A 2.033(14) . ?
Cu8 P6 2.202(4) . ?
Cu8 N4A 1.994(15) . ?
Cu8 N5A 2.034(14) . ?
Cu8 N6A 2.012(14) . ?
P1 P2 2.124(5) . ?
P1 C1 1.727(14) . ?
P2 C2 1.730(12) . ?
P3 C1 1.720(15) . ?
P3 C2 1.754(13) . ?
P4 P5 2.122(5) . ?
P4 C4 1.724(13) . ?
P5 C3 1.719(13) . ?
P6 C3 1.734(13) . ?
P6 C4 1.720(13) . ?
N1A C1A 1.17(2) . ?
C1A C1B 1.45(2) . ?
N2A C2A 1.163(18) . ?
C2A C2B 1.46(2) . ?
N3A C3A 1.129(19) . ?
C3A C3B 1.47(2) . ?
N4A C4A 1.135(19) . ?
C4A C4B 1.51(2) . ?
N5A C5A 1.12(2) . ?
C5A C5B 1.49(2) . ?
N6A C6A 1.12(2) . ?
C6A C6B 1.48(3) . ?
C1 C11 1.500(18) . ?
C2 C21 1.48(2) . ?
C3 C31 1.529(18) . ?
C4 C41 1.525(19) . ?
C11 C12 1.412(18) . ?
C11 C16 1.421(18) . ?
C12 C13 1.40(2) . ?
C12 C17 1.50(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.39(2) . ?
C14 C18 1.50(2) . ?
C15 C16 1.33(2) . ?
C16 C19 1.50(2) . ?
C21 C22 1.427(19) . ?
C21 C26 1.428(19) . ?
C22 C23 1.34(2) . ?
C22 C27 1.53(2) . ?
C23 C24 1.40(2) . ?
C24 C25 1.412(19) . ?
C24 C28 1.46(2) . ?
C25 C26 1.325(19) . ?
C26 C29 1.50(2) . ?
C31 C32 1.386(19) . ?
C31 C36 1.36(2) . ?
C32 C33 1.439(19) . ?
C32 C37 1.50(2) . ?
C33 C34 1.30(2) . ?
C34 C35 1.35(2) . ?
C34 C38 1.54(2) . ?
C35 C36 1.44(2) . ?
C36 C39 1.50(2) . ?
C41 C42 1.419(19) . ?
C41 C46 1.41(2) . ?
C42 C43 1.40(2) . ?
C42 C47 1.48(2) . ?
C43 C44 1.39(2) . ?
C44 C45 1.40(2) . ?
C44 C48 1.53(2) . ?
C45 C46 1.39(2) . ?
C46 C49 1.493(19) . ?
C1S C2S 1.42(3) . ?
C1S N1S 1.12(2) . ?
C3S C4S 1.36(3) . ?
C3S N2S 1.11(3) . ?
C5S C6S 1.39(3) . ?
C5S N3S 1.17(2) . ?
Cl1S C11S 1.56(2) . ?
Cl2S C11S 1.55(2) . ?

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
Cu2 Cu1 I1 155.28(10) . . ?
Cu2 Cu1 I2 59.44(7) . . ?
Cu6 Cu1 Cu2 129.10(11) . . ?
Cu6 Cu1 I1 59.53(7) . . ?
Cu6 Cu1 I2 160.10(11) . . ?
Cu6 Cu1 P5 86.60(11) . . ?
I2 Cu1 I1 121.75(8) . . ?
P2 Cu1 Cu2 90.94(11) . . ?
P2 Cu1 Cu6 55.51(10) . . ?
P2 Cu1 I1 109.36(11) . . ?
P2 Cu1 I2 110.81(11) . . ?
P2 Cu1 P5 91.38(12) . . ?
P5 Cu1 Cu2 54.01(10) . . ?
P5 Cu1 I1 109.83(11) . . ?
P5 Cu1 I2 109.50(11) . . ?
Cu1 Cu2 I3 171.28(10) . . ?
Cu1 Cu2 P1 79.88(10) . . ?
Cu3 Cu2 Cu1 112.19(10) . . ?
Cu3 Cu2 I2 159.31(11) . . ?
Cu3 Cu2 I3 61.25(7) . . ?
Cu3 Cu2 P1 51.08(9) . . ?
I2 Cu2 Cu1 61.01(7) . . ?
I2 Cu2 I3 127.23(8) . . ?
I2 Cu2 P1 108.55(10) . . ?
I3 Cu2 P1 98.54(10) . . ?
P5 Cu2 Cu1 62.32(11) . . ?
P5 Cu2 Cu3 67.11(11) . . ?
P5 Cu2 I2 118.56(12) . . ?
P5 Cu2 I3 109.02(12) . . ?
P5 Cu2 P1 82.56(12) . . ?
Cu2 Cu3 Cu4 118.78(11) . . ?
Cu2 Cu3 I3 61.34(7) . . ?
Cu2 Cu3 I4 163.10(11) . . ?
Cu2 Cu3 P5 53.23(9) . . ?
Cu4 Cu3 I3 176.88(11) . . ?
Cu4 Cu3 I4 60.35(7) . . ?
Cu4 Cu3 P5 82.92(11) . . ?
I3 Cu3 P5 99.17(10) . . ?
I4 Cu3 I3 120.56(9) . . ?
I4 Cu3 P5 111.57(10) . . ?
P1 Cu3 Cu2 72.03(11) . . ?
P1 Cu3 Cu4 63.90(11) . . ?
P1 Cu3 I3 113.80(12) . . ?
P1 Cu3 I4 117.60(12) . . ?
P1 Cu3 P5 86.42(13) . . ?
Cu3 Cu4 I4 60.31(7) . . ?
Cu3 Cu4 I5 159.44(11) . . ?
Cu3 Cu4 P1 53.68(10) . . ?
Cu3 Cu4 P4 87.63(11) . . ?
Cu5 Cu4 Cu3 125.61(11) . . ?
Cu5 Cu4 I4 159.74(12) . . ?
Cu5 Cu4 I5 60.61(7) . . ?
Cu5 Cu4 P1 86.82(11) . . ?
Cu5 Cu4 P4 55.12(10) . . ?
I4 Cu4 I5 121.85(9) . . ?
I4 Cu4 P1 108.50(11) . . ?
P1 Cu4 I5 111.56(11) . . ?
P4 Cu4 I4 109.52(11) . . ?
P4 Cu4 I5 108.77(11) . . ?
P4 Cu4 P1 92.74(12) . . ?
Cu4 Cu5 I5 61.45(7) . . ?
Cu4 Cu5 I6 169.83(11) . . ?
Cu4 Cu5 P2 84.48(11) . . ?
Cu6 Cu5 Cu4 116.22(10) . . ?
Cu6 Cu5 I5 170.77(11) . . ?
Cu6 Cu5 I6 61.80(7) . . ?
Cu6 Cu5 P2 54.62(9) . . ?
I5 Cu5 I6 122.21(8) . . ?
I5 Cu5 P2 116.33(10) . . ?
I6 Cu5 P2 100.84(10) . . ?
P4 Cu5 Cu4 63.52(11) . . ?
P4 Cu5 Cu6 66.80(11) . . ?
P4 Cu5 I5 116.72(12) . . ?
P4 Cu5 I6 107.90(11) . . ?
P4 Cu5 P2 86.21(12) . . ?
Cu1 Cu6 I1 62.39(7) . . ?
Cu1 Cu6 I6 170.23(10) . . ?
Cu1 Cu6 P4 84.25(11) . . ?
Cu5 Cu6 Cu1 114.43(10) . . ?
Cu5 Cu6 I1 168.43(11) . . ?
Cu5 Cu6 I6 61.30(7) . . ?
Cu5 Cu6 P4 54.07(9) . . ?
I1 Cu6 I6 123.67(8) . . ?
I1 Cu6 P4 114.49(11) . . ?
I6 Cu6 P4 98.68(10) . . ?
P2 Cu6 Cu1 62.13(11) . . ?
P2 Cu6 Cu5 66.02(11) . . ?
P2 Cu6 I1 117.74(12) . . ?
P2 Cu6 I6 108.65(11) . . ?
P2 Cu6 P4 85.49(12) . . ?
N1A Cu7 P3 117.1(3) . . ?
N1A Cu7 N2A 96.9(5) . . ?
N1A Cu7 N3A 104.1(5) . . ?
N2A Cu7 P3 122.1(3) . . ?
N3A Cu7 P3 113.5(3) . . ?
N3A Cu7 N2A 100.1(5) . . ?
N4A Cu8 P6 119.2(4) . . ?
N4A Cu8 N5A 100.3(6) . . ?
N4A Cu8 N6A 106.1(5) . . ?
N5A Cu8 P6 109.0(4) . . ?
N6A Cu8 P6 118.4(4) . . ?
N6A Cu8 N5A 100.9(5) . . ?
Cu6 I1 Cu1 58.08(6) . . ?
Cu2 I2 Cu1 59.55(7) . . ?
Cu3 I3 Cu2 57.40(7) . . ?
Cu3 I4 Cu4 59.34(7) . . ?
Cu5 I5 Cu4 57.94(7) . . ?
Cu5 I6 Cu6 56.90(6) . . ?
Cu3 P1 Cu2 56.89(10) . . ?
Cu3 P1 Cu4 62.42(10) . . ?
Cu4 P1 Cu2 106.46(12) . . ?
P2 P1 Cu2 92.74(15) . . ?
P2 P1 Cu3 127.78(17) . . ?
P2 P1 Cu4 93.82(15) . . ?
C1 P1 Cu2 123.1(4) . . ?
C1 P1 Cu3 132.6(5) . . ?
C1 P1 Cu4 127.6(4) . . ?
C1 P1 P2 99.2(5) . . ?
Cu1 P2 Cu5 109.46(13) . . ?
Cu6 P2 Cu1 62.36(10) . . ?
Cu6 P2 Cu5 59.37(10) . . ?
P1 P2 Cu1 96.03(16) . . ?
P1 P2 Cu5 93.72(15) . . ?
P1 P2 Cu6 130.89(18) . . ?
C2 P2 Cu1 128.5(4) . . ?
C2 P2 Cu5 117.3(4) . . ?
C2 P2 Cu6 127.4(5) . . ?
C2 P2 P1 101.0(5) . . ?
C1 P3 Cu7 126.2(5) . . ?
C1 P3 C2 103.6(6) . . ?
C2 P3 Cu7 128.7(4) . . ?
Cu4 P4 Cu6 108.63(13) . . ?
Cu5 P4 Cu4 61.36(10) . . ?
Cu5 P4 Cu6 59.13(10) . . ?
P5 P4 Cu4 94.39(16) . . ?
P5 P4 Cu5 127.31(18) . . ?
P5 P4 Cu6 92.21(15) . . ?
C4 P4 Cu4 127.8(5) . . ?
C4 P4 Cu5 132.6(5) . . ?
C4 P4 Cu6 120.6(4) . . ?
C4 P4 P5 99.7(5) . . ?
Cu1 P5 Cu3 107.79(13) . . ?
Cu2 P5 Cu1 63.68(10) . . ?
Cu2 P5 Cu3 59.66(10) . . ?
P4 P5 Cu1 96.07(16) . . ?
P4 P5 Cu2 135.07(18) . . ?
P4 P5 Cu3 94.30(15) . . ?
C3 P5 Cu1 126.6(5) . . ?
C3 P5 Cu2 124.6(5) . . ?
C3 P5 Cu3 121.2(5) . . ?
C3 P5 P4 99.9(5) . . ?
C3 P6 Cu8 120.9(4) . . ?
C4 P6 Cu8 134.4(5) . . ?
C4 P6 C3 103.3(6) . . ?
C1A N1A Cu7 169.5(12) . . ?
N1A C1A C1B 178.7(17) . . ?
C2A N2A Cu7 169.1(13) . . ?
N2A C2A C2B 175.5(18) . . ?
C3A N3A Cu7 173.5(13) . . ?
N3A C3A C3B 179(2) . . ?
C4A N4A Cu8 173.5(13) . . ?
N4A C4A C4B 178.9(16) . . ?
C5A N5A Cu8 167.4(14) . . ?
N5A C5A C5B 179(2) . . ?
C6A N6A Cu8 171.7(13) . . ?
N6A C6A C6B 178.5(17) . . ?
P3 C1 P1 119.3(8) . . ?
C11 C1 P1 116.9(10) . . ?
C11 C1 P3 123.8(10) . . ?
P2 C2 P3 116.9(8) . . ?
C21 C2 P2 118.4(9) . . ?
C21 C2 P3 124.7(9) . . ?
P5 C3 P6 118.4(8) . . ?
C31 C3 P5 118.4(9) . . ?
C31 C3 P6 122.9(9) . . ?
P6 C4 P4 118.7(8) . . ?
C41 C4 P4 119.0(9) . . ?
C41 C4 P6 122.2(9) . . ?
C12 C11 C1 120.3(11) . . ?
C12 C11 C16 117.8(11) . . ?
C16 C11 C1 121.9(10) . . ?
C11 C12 C17 121.9(12) . . ?
C13 C12 C11 119.1(13) . . ?
C13 C12 C17 119.0(13) . . ?
C12 C13 C14 121.7(13) . . ?
C13 C14 C18 119.9(14) . . ?
C15 C14 C13 117.2(13) . . ?
C15 C14 C18 122.8(14) . . ?
C16 C15 C14 122.6(14) . . ?
C11 C16 C19 117.5(12) . . ?
C15 C16 C11 121.6(12) . . ?
C15 C16 C19 120.9(12) . . ?
C22 C21 C2 120.0(11) . . ?
C26 C21 C2 121.9(11) . . ?
C26 C21 C22 117.8(13) . . ?
C21 C22 C27 118.6(13) . . ?
C23 C22 C21 119.7(13) . . ?
C23 C22 C27 121.7(13) . . ?
C22 C23 C24 123.7(13) . . ?
C23 C24 C25 114.9(12) . . ?
C23 C24 C28 122.0(13) . . ?
C25 C24 C28 123.0(13) . . ?
C26 C25 C24 124.5(13) . . ?
C21 C26 C29 121.1(12) . . ?
C25 C26 C21 119.3(12) . . ?
C25 C26 C29 119.5(12) . . ?
C32 C31 C3 118.3(12) . . ?
C36 C31 C3 120.4(12) . . ?
C36 C31 C32 121.3(12) . . ?
C31 C32 C33 117.4(12) . . ?
C31 C32 C37 122.3(12) . . ?
C33 C32 C37 120.4(12) . . ?
C34 C33 C32 121.7(14) . . ?
C33 C34 C35 121.1(14) . . ?
C33 C34 C38 120.6(15) . . ?
C35 C34 C38 118.3(14) . . ?
C34 C35 C36 120.7(14) . . ?
C31 C36 C35 117.9(14) . . ?
C31 C36 C39 121.7(12) . . ?
C35 C36 C39 120.4(13) . . ?
C42 C41 C4 119.3(11) . . ?
C46 C41 C4 120.1(11) . . ?
C46 C41 C42 120.5(12) . . ?
C41 C42 C47 121.3(12) . . ?
C43 C42 C41 117.8(13) . . ?
C43 C42 C47 120.5(12) . . ?
C44 C43 C42 121.9(13) . . ?
C43 C44 C45 119.0(13) . . ?
C43 C44 C48 120.9(14) . . ?
C45 C44 C48 120.1(14) . . ?
C46 C45 C44 121.0(13) . . ?
C41 C46 C49 120.2(12) . . ?
C45 C46 C41 119.4(12) . . ?
C45 C46 C49 120.4(13) . . ?
N1S C1S C2S 176(2) . . ?
N2S C3S C4S 178(3) . . ?
N3S C5S C6S 178(2) . . ?
Cl2S C11S Cl1S 136(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        66.72
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.185
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.256
####################################################################### 
# 
# 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 1043731'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60.6 H75.2 Cl1.2 Cu7 Fe I6 N5 P6'
_chemical_formula_structural     
"[Cp* Fe(Me C N)3][(P3 C2 Mes2)2{Cu(Me C N)2}{Cu I)}6]\'u0.6CH2Cl2"
_chemical_formula_sum            'C60.6 H75.2 Cl1.2 Cu7 Fe I6 N5 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         2364.12
_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'
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'
Fe Fe -1.1336 3.1974 ' 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'
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'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.5667(6)
_cell_length_b                   29.4452(14)
_cell_length_c                   21.7343(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.144(5)
_cell_angle_gamma                90
_cell_volume                     8042.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    7373
_cell_measurement_theta_min      3.5142
_cell_measurement_theta_max      75.1824
_cell_special_details            
;
;

_exptl_crystal_description       rod
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.2882
_exptl_crystal_size_mid          0.1287
_exptl_crystal_size_min          0.0287
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4525
_exptl_absorpt_coefficient_mu    23.258
_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  0.069
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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      123.01(10)
_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            27532
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         75.35
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15888
# number of observed reflections (> n sig(I))
_reflns_number_gt                12704
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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     
' W=1/[Σ²(FO²)+(0.0977P)²]  WHERE P=(FO²+2FC²)/3 '
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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         15888
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.296

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

# 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 0.65190(4) 0.14206(2) 1.16762(2) 1.000 0.0349(1) d . . .
I2 I Uani 0.85339(4) 0.27137(2) 1.17063(2) 1.000 0.0359(1) d . . .
I3 I Uani 0.80257(4) 0.35648(2) 1.00017(2) 1.000 0.0355(1) d . . .
I4 I Uani 0.70838(4) 0.27526(2) 0.83508(2) 1.000 0.0370(1) d . . .
I5 I Uani 0.82632(4) 0.12866(2) 0.84151(2) 1.000 0.0381(1) d . . .
I6 I Uani 0.72304(4) 0.05120(2) 1.00860(2) 1.000 0.0366(1) d . . .
Cu1 Cu Uani 0.72982(10) 0.12991(4) 1.06135(5) 1.000 0.0347(3) d . . .
Cu2 Cu Uani 0.76047(8) 0.20567(3) 1.11182(5) 1.000 0.0268(3) d . . .
Cu3 Cu Uani 0.78895(10) 0.28220(4) 1.06109(6) 1.000 0.0381(3) d . . .
Cu4 Cu Uani 0.77630(10) 0.27873(4) 0.94683(6) 1.000 0.0363(3) d . . .
Cu5 Cu Uani 0.76675(11) 0.20290(4) 0.89545(5) 1.000 0.0394(4) d . . .
Cu6 Cu Uani 0.74830(11) 0.12702(4) 0.94905(6) 1.000 0.0398(3) d . . .
Cu7 Cu Uani 0.26478(8) 0.20494(3) 1.06727(5) 1.000 0.0258(3) d . . .
P1 P Uani 0.62311(13) 0.18164(5) 0.97393(7) 1.000 0.0220(4) d . . .
P2 P Uani 0.64538(13) 0.23852(5) 1.03180(8) 1.000 0.0225(4) d . . .
P3 P Uani 0.41694(13) 0.21897(5) 1.01623(8) 1.000 0.0235(4) d . . .
P4 P Uani 0.90238(13) 0.22477(5) 0.97425(8) 1.000 0.0229(4) d . . .
P5 P Uani 0.88133(13) 0.17053(5) 1.03656(7) 1.000 0.0222(4) d . . .
P6 P Uani 0.11016(13) 0.18989(5) 1.01844(8) 1.000 0.0239(4) d . . .
N1 N Uani 0.2323(5) 0.2540(2) 1.1278(3) 1.000 0.0343(17) d . . .
N2 N Uani 0.3056(5) 0.1542(2) 1.1252(3) 1.000 0.0377(19) d . . .
C1 C Uani 0.4860(5) 0.1790(2) 0.9728(3) 1.000 0.0254(17) d . . .
C2 C Uani 0.5160(5) 0.2529(2) 1.0478(3) 1.000 0.0210(17) d . . .
C3 C Uani 0.4228(5) 0.1486(2) 0.9323(3) 1.000 0.0260(17) d . . .
C4 C Uani 0.3979(6) 0.1636(3) 0.8726(4) 1.000 0.036(2) d . . .
C5 C Uani 0.3296(8) 0.1387(4) 0.8353(4) 1.000 0.049(3) d . . .
C6 C Uani 0.2828(7) 0.0982(3) 0.8563(5) 1.000 0.047(3) d . . .
C7 C Uani 0.3121(7) 0.0828(3) 0.9140(5) 1.000 0.049(3) d . . .
C8 C Uani 0.3818(6) 0.1061(2) 0.9531(4) 1.000 0.037(2) d . . .
C9 C Uani 0.4376(7) 0.2090(3) 0.8500(4) 1.000 0.043(3) d . . .
C10 C Uani 0.2050(10) 0.0724(5) 0.8169(7) 1.000 0.079(5) d . . .
C11 C Uani 0.4131(9) 0.0863(3) 1.0140(5) 1.000 0.050(3) d . . .
C12 C Uani 0.4893(5) 0.2959(2) 1.0810(3) 1.000 0.0243(17) d . . .
C13 C Uani 0.4708(6) 0.3356(2) 1.0458(4) 1.000 0.031(2) d . . .
C14 C Uani 0.4491(7) 0.3761(2) 1.0761(4) 1.000 0.039(2) d . . .
C15 C Uani 0.4452(7) 0.3782(3) 1.1405(4) 1.000 0.040(2) d . . .
C16 C Uani 0.4624(6) 0.3386(2) 1.1738(4) 1.000 0.0323(19) d . . .
C17 C Uani 0.4837(6) 0.2979(2) 1.1452(4) 1.000 0.0313(19) d . . .
C18 C Uani 0.4759(6) 0.3351(2) 0.9773(4) 1.000 0.033(2) d . . .
C19 C Uani 0.4228(10) 0.4231(3) 1.1723(5) 1.000 0.054(3) d . . .
C20 C Uani 0.4989(7) 0.2551(2) 1.1840(3) 1.000 0.0333(19) d . . .
C21 C Uani 0.0142(5) 0.1570(2) 1.0517(3) 1.000 0.0250(17) d . . .
C22 C Uani 0.0394(5) 0.2282(2) 0.9726(3) 1.000 0.0250(17) d . . .
C23 C Uani 0.0445(5) 0.1173(2) 1.0903(3) 1.000 0.0257(17) d . . .
C24 C Uani 0.0591(6) 0.1216(2) 1.1552(4) 1.000 0.0303(19) d . . .
C25 C Uani 0.0970(7) 0.0844(3) 1.1873(4) 1.000 0.042(2) d . . .
C26 C Uani 0.1142(7) 0.0423(3) 1.1598(6) 1.000 0.050(3) d . . .
C27 C Uani 0.0972(7) 0.0381(2) 1.0968(5) 1.000 0.046(3) d . . .
C28 C Uani 0.0656(6) 0.0755(2) 1.0609(4) 1.000 0.034(2) d . . .
C29 C Uani 0.0434(7) 0.1657(3) 1.1868(4) 1.000 0.039(2) d . . .
C30 C Uani 0.1476(10) 0.0011(3) 1.1972(7) 1.000 0.070(4) d . . .
C31 C Uani 0.0526(7) 0.0699(3) 0.9928(4) 1.000 0.043(3) d . . .
C32 C Uani 0.1018(5) 0.2595(2) 0.9331(3) 1.000 0.0267(17) d . . .
C33 C Uani 0.1310(6) 0.2457(3) 0.8732(4) 1.000 0.033(2) d . . .
C34 C Uani 0.1996(7) 0.2735(3) 0.8389(4) 1.000 0.038(2) d . . .
C35 C Uani 0.2390(7) 0.3127(3) 0.8609(4) 1.000 0.044(3) d . . .
C36 C Uani 0.2067(6) 0.3275(3) 0.9202(4) 1.000 0.036(2) d . . .
C37 C Uani 0.1387(6) 0.3013(2) 0.9562(4) 1.000 0.0303(19) d . . .
C38 C Uani 0.0911(7) 0.2019(3) 0.8465(4) 1.000 0.043(3) d . . .
C39 C Uani 0.3163(8) 0.3416(4) 0.8255(5) 1.000 0.059(3) d . . .
C40 C Uani 0.1079(6) 0.3196(3) 1.0194(4) 1.000 0.035(2) d . . .
C41 C Uani 0.2050(7) 0.2818(3) 1.1618(4) 1.000 0.035(2) d . . .
C42 C Uani 0.1679(8) 0.3179(3) 1.2011(4) 1.000 0.046(3) d . . .
C43 C Uani 0.3347(6) 0.1224(3) 1.1506(4) 1.000 0.037(2) d . . .
C44 C Uani 0.3730(8) 0.0804(3) 1.1783(5) 1.000 0.051(3) d . . .
Fe1 Fe Uani 0.91949(10) 0.50950(4) 1.17550(5) 1.000 0.0319(3) d . . .
N3 N Uani 0.7965(6) 0.5270(2) 1.2237(3) 1.000 0.0367(19) d . . .
N4 N Uani 0.9705(6) 0.5708(2) 1.1843(3) 1.000 0.0333(19) d . . .
N5 N Uani 0.9866(6) 0.4886(2) 1.2515(4) 1.000 0.040(2) d . . .
C45 C Uani 0.7288(7) 0.5380(3) 1.2547(5) 1.000 0.045(3) d . . .
C46 C Uani 0.6438(10) 0.5509(4) 1.2933(8) 1.000 0.081(5) d . . .
C47 C Uani 0.9960(6) 0.6092(2) 1.1837(3) 1.000 0.031(2) d . . .
C48 C Uani 1.0304(7) 0.6561(3) 1.1822(5) 1.000 0.043(3) d . . .
C49 C Uani 1.0186(7) 0.4727(3) 1.2948(4) 1.000 0.043(3) d . . .
C50 C Uani 1.0597(8) 0.4510(4) 1.3510(6) 1.000 0.065(4) d . . .
C51 C Uani 0.9216(8) 0.4442(3) 1.1371(4) 1.000 0.044(3) d . . .
C52 C Uani 1.0109(8) 0.4706(3) 1.1177(4) 1.000 0.046(3) d . . .
C53 C Uani 0.9703(11) 0.5101(3) 1.0849(4) 1.000 0.058(4) d . . .
C54 C Uani 0.8569(10) 0.5091(3) 1.0875(4) 1.000 0.049(3) d . . .
C55 C Uani 0.8278(8) 0.4677(3) 1.1190(4) 1.000 0.042(3) d . . .
C56 C Uani 0.9240(10) 0.4005(3) 1.1708(6) 1.000 0.060(4) d . . .
C57 C Uani 1.1246(9) 0.4559(5) 1.1260(7) 1.000 0.071(4) d . . .
C58 C Uani 1.0372(14) 0.5459(4) 1.0558(5) 1.000 0.085(6) d . . .
C59 C Uani 0.7806(15) 0.5417(4) 1.0580(6) 1.000 0.083(6) d . . .
C60 C Uani 0.7175(9) 0.4510(4) 1.1287(5) 1.000 0.063(3) d . . .
Cl20 Cl Uani 1.4814(5) 0.55663(19) 1.1360(4) 0.600 0.096(3) d . A 1
Cl21 Cl Uani 1.2606(4) 0.57386(19) 1.1605(2) 0.600 0.0650(14) d . A 1
C61 C Uani 1.3780(13) 0.5954(5) 1.1314(8) 0.600 0.048(5) d . A 1
H5 H Uiso 0.31460 0.14890 0.79580 1.000 0.0590 c . . .
H7 H Uiso 0.28390 0.05540 0.92760 1.000 0.0580 c . . .
H9A H Uiso 0.51380 0.20830 0.84690 1.000 0.0640 c . . .
H9B H Uiso 0.41690 0.23230 0.87840 1.000 0.0640 c . . .
H9C H Uiso 0.40740 0.21530 0.81030 1.000 0.0640 c . . .
H10A H Uiso 0.13410 0.08260 0.82550 1.000 0.1180 c . . .
H10B H Uiso 0.21060 0.04050 0.82570 1.000 0.1180 c . . .
H10C H Uiso 0.22090 0.07760 0.77430 1.000 0.1180 c . . .
H11A H Uiso 0.35850 0.09240 1.04360 1.000 0.0750 c . . .
H11B H Uiso 0.47880 0.09980 1.02740 1.000 0.0750 c . . .
H11C H Uiso 0.42220 0.05410 1.00980 1.000 0.0750 c . . .
H14 H Uiso 0.43680 0.40240 1.05330 1.000 0.0470 c . . .
H16 H Uiso 0.45930 0.33960 1.21650 1.000 0.0390 c . . .
H18A H Uiso 0.45070 0.36360 0.96150 1.000 0.0490 c . . .
H18B H Uiso 0.43220 0.31100 0.96170 1.000 0.0490 c . . .
H18C H Uiso 0.54820 0.33050 0.96450 1.000 0.0490 c . . .
H19A H Uiso 0.38310 0.41770 1.20930 1.000 0.0810 c . . .
H19B H Uiso 0.38230 0.44240 1.14530 1.000 0.0810 c . . .
H19C H Uiso 0.48890 0.43780 1.18250 1.000 0.0810 c . . .
H20A H Uiso 0.57360 0.24920 1.18890 1.000 0.0500 c . . .
H20B H Uiso 0.46570 0.22980 1.16370 1.000 0.0500 c . . .
H20C H Uiso 0.46700 0.25950 1.22360 1.000 0.0500 c . . .
H25 H Uiso 0.11160 0.08760 1.22910 1.000 0.0500 c . . .
H27 H Uiso 0.10690 0.01000 1.07810 1.000 0.0550 c . . .
H29A H Uiso 0.05480 0.16190 1.23020 1.000 0.0590 c . . .
H29B H Uiso -0.02780 0.17620 1.17970 1.000 0.0590 c . . .
H29C H Uiso 0.09310 0.18750 1.17110 1.000 0.0590 c . . .
H30A H Uiso 0.17350 -0.02210 1.17020 1.000 0.1050 c . . .
H30B H Uiso 0.08750 -0.01020 1.21970 1.000 0.1050 c . . .
H30C H Uiso 0.20290 0.00970 1.22550 1.000 0.1050 c . . .
H31A H Uiso 0.06590 0.03880 0.98180 1.000 0.0640 c . . .
H31B H Uiso 0.10230 0.08920 0.97190 1.000 0.0640 c . . .
H31C H Uiso -0.01860 0.07800 0.98110 1.000 0.0640 c . . .
H34 H Uiso 0.21870 0.26430 0.79950 1.000 0.0460 c . . .
H36 H Uiso 0.23140 0.35510 0.93530 1.000 0.0420 c . . .
H38A H Uiso 0.12110 0.19760 0.80630 1.000 0.0640 c . . .
H38B H Uiso 0.01500 0.20280 0.84340 1.000 0.0640 c . . .
H38C H Uiso 0.11190 0.17720 0.87260 1.000 0.0640 c . . .
H39A H Uiso 0.38700 0.33650 0.84080 1.000 0.0890 c . . .
H39B H Uiso 0.29800 0.37300 0.83060 1.000 0.0890 c . . .
H39C H Uiso 0.31300 0.33370 0.78270 1.000 0.0890 c . . .
H40A H Uiso 0.16860 0.33390 1.03810 1.000 0.0530 c . . .
H40B H Uiso 0.08390 0.29510 1.04490 1.000 0.0530 c . . .
H40C H Uiso 0.05180 0.34150 1.01490 1.000 0.0530 c . . .
H42A H Uiso 0.18730 0.34670 1.18360 1.000 0.0700 c . . .
H42B H Uiso 0.19980 0.31490 1.24110 1.000 0.0700 c . . .
H42C H Uiso 0.09190 0.31620 1.20470 1.000 0.0700 c . . .
H44A H Uiso 0.34140 0.05500 1.15750 1.000 0.0770 c . . .
H44B H Uiso 0.35400 0.07970 1.22100 1.000 0.0770 c . . .
H44C H Uiso 0.44900 0.07890 1.17440 1.000 0.0770 c . . .
H46A H Uiso 0.63480 0.58320 1.29160 1.000 0.1210 c . . .
H46B H Uiso 0.65940 0.54190 1.33480 1.000 0.1210 c . . .
H46C H Uiso 0.57960 0.53630 1.27980 1.000 0.1210 c . . .
H48A H Uiso 1.10510 0.65760 1.19140 1.000 0.0650 c . . .
H48B H Uiso 0.99150 0.67320 1.21230 1.000 0.0650 c . . .
H48C H Uiso 1.01740 0.66850 1.14200 1.000 0.0650 c . . .
H50A H Uiso 1.03600 0.46780 1.38630 1.000 0.0980 c . . .
H50B H Uiso 1.13600 0.45080 1.35010 1.000 0.0980 c . . .
H50C H Uiso 1.03380 0.42040 1.35340 1.000 0.0980 c . . .
H56A H Uiso 0.85980 0.39720 1.19420 1.000 0.0890 c . . .
H56B H Uiso 0.98420 0.40000 1.19810 1.000 0.0890 c . . .
H56C H Uiso 0.92970 0.37590 1.14190 1.000 0.0890 c . . .
H57A H Uiso 1.13260 0.44120 1.16520 1.000 0.1070 c . . .
H57B H Uiso 1.17040 0.48190 1.12430 1.000 0.1070 c . . .
H57C H Uiso 1.14350 0.43500 1.09390 1.000 0.1070 c . . .
H58A H Uiso 1.04660 0.53900 1.01300 1.000 0.1280 c . . .
H58B H Uiso 1.10540 0.54680 1.07580 1.000 0.1280 c . . .
H58C H Uiso 1.00280 0.57480 1.05990 1.000 0.1280 c . . .
H59A H Uiso 0.81510 0.57040 1.05200 1.000 0.1260 c . . .
H59B H Uiso 0.71990 0.54560 1.08420 1.000 0.1260 c . . .
H59C H Uiso 0.75800 0.52980 1.01900 1.000 0.1260 c . . .
H60A H Uiso 0.69130 0.43780 1.09120 1.000 0.0940 c . . .
H60B H Uiso 0.67260 0.47580 1.14050 1.000 0.0940 c . . .
H60C H Uiso 0.71760 0.42840 1.16060 1.000 0.0940 c . . .
H61A H Uiso 1.39730 0.62260 1.15410 0.600 0.0580 c . A 1
H61B H Uiso 1.36730 0.60390 1.08870 0.600 0.0580 c . A 1


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

# 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 Cu1 2.5363(12) . . yes
I1 Cu2 2.6170(11) . . yes
I2 Cu2 2.5947(11) . . yes
I2 Cu3 2.5330(14) . . yes
I3 Cu3 2.5627(13) . . yes
I3 Cu4 2.5869(13) . . yes
I4 Cu4 2.5744(14) . . yes
I4 Cu5 2.6066(13) . . yes
I5 Cu5 2.5919(13) . . yes
I5 Cu6 2.5374(14) . . yes
I6 Cu1 2.5870(13) . . yes
I6 Cu6 2.6004(13) . . yes
Cu1 P1 2.7777(19) . . yes
Cu1 P5 2.313(2) . . yes
Cu2 P2 2.458(2) . . yes
Cu2 P5 2.4628(19) . . yes
Cu3 P2 2.304(2) . . yes
Cu3 P4 2.910(2) . . yes
Cu4 P2 2.745(2) . . yes
Cu4 P4 2.321(2) . . yes
Cu5 P1 2.564(2) . . yes
Cu5 P4 2.498(2) . . yes
Cu6 P1 2.315(2) . . yes
Cu6 P5 2.835(2) . . yes
Cu7 P3 2.2513(19) . . yes
Cu7 P6 2.2556(19) . . yes
Cu7 N1 1.997(6) . . yes
Cu7 N2 2.019(6) . . yes
Fe1 C53 2.072(9) . . yes
Fe1 C54 2.066(9) . . yes
Fe1 C55 2.084(9) . . yes
Fe1 N3 1.939(7) . . yes
Fe1 N4 1.925(6) . . yes
Fe1 N5 1.952(8) . . yes
Fe1 C51 2.096(9) . . yes
Fe1 C52 2.054(9) . . yes
Cl20 C61 1.732(17) . . yes
Cl21 C61 1.727(17) . . yes
P1 P2 2.113(2) . . yes
P1 C1 1.725(6) . . yes
P2 C2 1.717(6) . . yes
P3 C1 1.742(6) . . yes
P3 C2 1.736(6) . . yes
P4 C22 1.725(6) . 1_655 yes
P4 P5 2.111(2) . . yes
P5 C21 1.747(6) . 1_655 yes
P6 C21 1.709(6) . . yes
P6 C22 1.747(6) . . yes
N1 C41 1.156(11) . . yes
N2 C43 1.146(11) . . yes
N3 C45 1.134(12) . . yes
N4 C47 1.175(9) . . yes
N5 C49 1.125(12) . . yes
C1 C3 1.484(9) . . no
C2 C12 1.496(9) . . no
C3 C4 1.405(11) . . no
C3 C8 1.427(9) . . no
C4 C5 1.389(13) . . no
C4 C9 1.510(12) . . no
C5 C6 1.406(14) . . no
C6 C10 1.504(17) . . no
C6 C7 1.383(15) . . no
C7 C8 1.399(12) . . no
C8 C11 1.498(13) . . no
C12 C17 1.399(11) . . no
C12 C13 1.416(9) . . no
C13 C14 1.390(9) . . no
C13 C18 1.490(12) . . no
C14 C15 1.402(12) . . no
C15 C16 1.389(11) . . no
C15 C19 1.519(13) . . no
C16 C17 1.377(9) . . no
C17 C20 1.528(9) . . no
C21 C23 1.488(9) . . no
C22 C32 1.485(9) . . no
C23 C24 1.428(11) . . no
C23 C28 1.412(9) . . no
C24 C25 1.383(11) . . no
C24 C29 1.482(11) . . no
C25 C26 1.393(13) . . no
C26 C30 1.519(15) . . no
C26 C27 1.391(17) . . no
C27 C28 1.406(11) . . no
C28 C31 1.498(12) . . no
C32 C37 1.407(9) . . no
C32 C33 1.413(11) . . no
C33 C34 1.404(12) . . no
C33 C38 1.500(12) . . no
C34 C35 1.344(12) . . no
C35 C36 1.421(12) . . no
C35 C39 1.505(14) . . no
C36 C37 1.393(11) . . no
C37 C40 1.526(12) . . no
C41 C42 1.442(13) . . no
C43 C44 1.457(13) . . no
C5 H5 0.9300 . . no
C7 H7 0.9300 . . no
C9 H9A 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9B 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C10 H10B 0.9600 . . no
C11 H11B 0.9600 . . no
C11 H11C 0.9600 . . no
C11 H11A 0.9600 . . no
C14 H14 0.9300 . . no
C16 H16 0.9300 . . no
C18 H18C 0.9600 . . no
C18 H18B 0.9600 . . no
C18 H18A 0.9600 . . no
C19 H19C 0.9600 . . no
C19 H19B 0.9600 . . no
C19 H19A 0.9600 . . no
C20 H20B 0.9600 . . no
C20 H20C 0.9600 . . no
C20 H20A 0.9600 . . no
C25 H25 0.9300 . . no
C27 H27 0.9300 . . no
C29 H29A 0.9600 . . no
C29 H29C 0.9600 . . no
C29 H29B 0.9600 . . no
C30 H30C 0.9600 . . no
C30 H30A 0.9600 . . no
C30 H30B 0.9600 . . no
C31 H31B 0.9600 . . no
C31 H31C 0.9600 . . no
C31 H31A 0.9600 . . no
C34 H34 0.9300 . . no
C36 H36 0.9300 . . no
C38 H38B 0.9600 . . no
C38 H38C 0.9600 . . no
C38 H38A 0.9600 . . no
C39 H39C 0.9600 . . no
C39 H39B 0.9600 . . no
C39 H39A 0.9600 . . no
C40 H40A 0.9600 . . no
C40 H40C 0.9600 . . no
C40 H40B 0.9600 . . no
C42 H42A 0.9600 . . no
C42 H42B 0.9600 . . no
C42 H42C 0.9600 . . no
C44 H44C 0.9600 . . no
C44 H44B 0.9600 . . no
C44 H44A 0.9600 . . no
C45 C46 1.412(17) . . no
C47 C48 1.448(11) . . no
C49 C50 1.471(15) . . no
C51 C56 1.481(13) . . no
C51 C52 1.430(14) . . no
C51 C55 1.422(14) . . no
C52 C57 1.503(15) . . no
C52 C53 1.456(13) . . no
C53 C54 1.427(19) . . no
C53 C58 1.490(17) . . no
C54 C59 1.500(18) . . no
C54 C55 1.446(13) . . no
C55 C60 1.486(15) . . no
C46 H46B 0.9600 . . no
C46 H46A 0.9600 . . no
C46 H46C 0.9600 . . no
C48 H48B 0.9600 . . no
C48 H48C 0.9600 . . no
C48 H48A 0.9600 . . no
C50 H50C 0.9600 . . no
C50 H50A 0.9600 . . no
C50 H50B 0.9600 . . no
C56 H56C 0.9600 . . no
C56 H56B 0.9600 . . no
C56 H56A 0.9600 . . no
C57 H57B 0.9600 . . no
C57 H57A 0.9600 . . no
C57 H57C 0.9600 . . no
C58 H58B 0.9600 . . no
C58 H58A 0.9600 . . no
C58 H58C 0.9600 . . no
C59 H59B 0.9600 . . no
C59 H59C 0.9600 . . no
C59 H59A 0.9600 . . no
C60 H60C 0.9600 . . no
C60 H60A 0.9600 . . no
C60 H60B 0.9600 . . no
C61 H61A 0.9700 . . no
C61 H61B 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
Cu1 I1 Cu2 58.40(4) . . . yes
Cu2 I2 Cu3 59.23(4) . . . yes
Cu3 I3 Cu4 57.83(4) . . . yes
Cu4 I4 Cu5 57.68(4) . . . yes
Cu5 I5 Cu6 59.12(4) . . . yes
Cu1 I6 Cu6 56.46(4) . . . yes
I1 Cu1 I6 121.17(5) . . . yes
I1 Cu1 P1 111.02(6) . . . yes
I1 Cu1 P5 117.33(6) . . . yes
I6 Cu1 P1 99.95(5) . . . yes
I6 Cu1 P5 112.72(6) . . . yes
P1 Cu1 P5 87.33(6) . . . yes
I1 Cu2 I2 122.67(4) . . . yes
I1 Cu2 P2 107.64(5) . . . yes
I1 Cu2 P5 109.28(5) . . . yes
I2 Cu2 P2 108.57(5) . . . yes
I2 Cu2 P5 111.28(5) . . . yes
P2 Cu2 P5 93.33(6) . . . yes
I2 Cu3 I3 124.85(5) . . . yes
I2 Cu3 P2 115.96(7) . . . yes
I2 Cu3 P4 112.37(6) . . . yes
I3 Cu3 P2 112.76(7) . . . yes
I3 Cu3 P4 97.32(5) . . . yes
P2 Cu3 P4 83.16(6) . . . yes
I3 Cu4 I4 119.97(5) . . . yes
I3 Cu4 P2 98.99(5) . . . yes
I3 Cu4 P4 113.86(6) . . . yes
I4 Cu4 P2 114.82(6) . . . yes
I4 Cu4 P4 116.08(7) . . . yes
P2 Cu4 P4 86.67(7) . . . yes
I4 Cu5 I5 122.89(4) . . . yes
I4 Cu5 P1 109.68(6) . . . yes
I4 Cu5 P4 108.97(6) . . . yes
I5 Cu5 P1 107.43(6) . . . yes
I5 Cu5 P4 109.28(6) . . . yes
P1 Cu5 P4 95.00(6) . . . yes
I5 Cu6 I6 121.52(5) . . . yes
I5 Cu6 P1 117.80(6) . . . yes
I5 Cu6 P5 112.38(6) . . . yes
I6 Cu6 P1 113.35(7) . . . yes
I6 Cu6 P5 97.27(5) . . . yes
P1 Cu6 P5 85.94(6) . . . yes
P3 Cu7 P6 122.41(8) . . . yes
P3 Cu7 N1 111.54(19) . . . yes
P3 Cu7 N2 103.20(19) . . . yes
P6 Cu7 N1 105.95(19) . . . yes
P6 Cu7 N2 111.42(18) . . . yes
N1 Cu7 N2 100.2(3) . . . yes
N3 Fe1 C52 157.9(3) . . . yes
N3 Fe1 C53 139.4(4) . . . yes
N3 Fe1 C54 101.5(4) . . . yes
N3 Fe1 C55 92.0(3) . . . yes
N4 Fe1 N5 93.9(3) . . . yes
N4 Fe1 C51 153.5(3) . . . yes
N4 Fe1 C52 113.4(3) . . . yes
N4 Fe1 C53 89.0(3) . . . yes
N4 Fe1 C54 102.9(3) . . . yes
N4 Fe1 C55 142.7(3) . . . yes
N5 Fe1 C51 92.4(3) . . . yes
N5 Fe1 C52 95.8(3) . . . yes
N5 Fe1 C53 132.3(4) . . . yes
N5 Fe1 C54 160.7(3) . . . yes
N5 Fe1 C55 123.3(3) . . . yes
C51 Fe1 C52 40.3(4) . . . yes
C51 Fe1 C53 68.0(3) . . . yes
C51 Fe1 C54 68.4(4) . . . yes
C51 Fe1 C55 39.8(4) . . . yes
C52 Fe1 C53 41.3(4) . . . yes
C52 Fe1 C54 69.1(4) . . . yes
C52 Fe1 C55 67.6(4) . . . yes
C53 Fe1 C54 40.3(5) . . . yes
C53 Fe1 C55 67.4(4) . . . yes
C54 Fe1 C55 40.8(4) . . . yes
N3 Fe1 N4 87.9(3) . . . yes
N3 Fe1 N5 88.3(3) . . . yes
N3 Fe1 C51 118.0(3) . . . yes
P2 P1 C1 100.1(2) . . . yes
Cu1 P1 P2 87.97(7) . . . yes
Cu1 P1 C1 117.8(2) . . . yes
Cu1 P1 Cu5 104.44(7) . . . yes
Cu1 P1 Cu6 56.74(5) . . . yes
Cu5 P1 P2 96.32(8) . . . yes
Cu5 P1 C1 134.9(2) . . . yes
Cu5 P1 Cu6 62.24(6) . . . yes
Cu6 P1 C1 130.2(2) . . . yes
Cu6 P1 P2 126.93(9) . . . yes
Cu2 P2 Cu4 107.05(7) . . . yes
Cu2 P2 Cu3 64.22(6) . . . yes
Cu3 P2 C2 123.2(2) . . . yes
Cu4 P2 P1 91.15(8) . . . yes
Cu4 P2 C2 126.8(2) . . . yes
Cu2 P2 P1 100.73(8) . . . yes
Cu2 P2 C2 120.7(2) . . . yes
Cu3 P2 Cu4 58.32(6) . . . yes
Cu3 P2 P1 135.19(10) . . . yes
P1 P2 C2 101.1(2) . . . yes
Cu7 P3 C1 124.6(2) . . . yes
Cu7 P3 C2 121.3(2) . . . yes
C1 P3 C2 104.2(3) . . . yes
Cu3 P4 C22 118.0(2) . . 1_655 yes
Cu4 P4 Cu5 62.36(6) . . . yes
Cu3 P4 P5 87.78(7) . . . yes
Cu3 P4 Cu4 55.49(5) . . . yes
Cu3 P4 Cu5 105.07(7) . . . yes
Cu5 P4 C22 132.9(2) . . 1_655 yes
P5 P4 C22 100.6(2) . . 1_655 yes
Cu4 P4 C22 129.5(2) . . 1_655 yes
Cu5 P4 P5 99.12(8) . . . yes
Cu4 P4 P5 126.60(9) . . . yes
Cu6 P5 C21 125.8(2) . . 1_655 yes
P4 P5 C21 99.9(2) . . 1_655 yes
Cu2 P5 C21 124.2(2) . . 1_655 yes
Cu6 P5 P4 89.21(7) . . . yes
Cu1 P5 Cu2 63.46(5) . . . yes
Cu1 P5 Cu6 55.83(5) . . . yes
Cu1 P5 P4 130.18(9) . . . yes
Cu1 P5 C21 128.7(2) . . 1_655 yes
Cu2 P5 Cu6 105.77(7) . . . yes
Cu2 P5 P4 100.76(8) . . . yes
C21 P6 C22 104.4(3) . . . yes
Cu7 P6 C21 121.4(2) . . . yes
Cu7 P6 C22 125.3(2) . . . yes
Cu7 N1 C41 174.5(7) . . . yes
Cu7 N2 C43 170.0(7) . . . yes
Fe1 N3 C45 175.8(7) . . . yes
Fe1 N4 C47 172.7(6) . . . yes
Fe1 N5 C49 172.8(7) . . . yes
P1 C1 C3 124.7(5) . . . yes
P1 C1 P3 117.5(4) . . . yes
P3 C1 C3 117.5(5) . . . yes
P2 C2 C12 121.4(5) . . . yes
P2 C2 P3 117.2(4) . . . yes
P3 C2 C12 121.1(5) . . . yes
C4 C3 C8 119.2(7) . . . no
C1 C3 C4 118.4(6) . . . no
C1 C3 C8 122.3(6) . . . no
C5 C4 C9 118.8(8) . . . no
C3 C4 C5 120.6(8) . . . no
C3 C4 C9 120.4(7) . . . no
C4 C5 C6 121.1(9) . . . no
C5 C6 C7 117.5(8) . . . no
C5 C6 C10 121.0(10) . . . no
C7 C6 C10 121.5(9) . . . no
C6 C7 C8 123.7(8) . . . no
C3 C8 C7 117.6(7) . . . no
C3 C8 C11 121.8(7) . . . no
C7 C8 C11 120.6(7) . . . no
C2 C12 C13 118.4(6) . . . no
C2 C12 C17 121.9(5) . . . no
C13 C12 C17 119.7(6) . . . no
C12 C13 C14 119.0(7) . . . no
C12 C13 C18 121.6(6) . . . no
C14 C13 C18 119.4(6) . . . no
C13 C14 C15 121.2(7) . . . no
C14 C15 C16 118.5(7) . . . no
C14 C15 C19 120.0(8) . . . no
C16 C15 C19 121.5(8) . . . no
C15 C16 C17 121.7(8) . . . no
C12 C17 C16 119.8(6) . . . no
C12 C17 C20 120.6(6) . . . no
C16 C17 C20 119.5(7) . . . no
P6 C21 C23 120.3(5) . . . yes
P5 C21 P6 117.8(4) 1_455 . . yes
P5 C21 C23 121.9(5) 1_455 . . yes
P6 C22 C32 117.5(5) . . . yes
P4 C22 P6 117.2(4) 1_455 . . yes
P4 C22 C32 125.2(5) 1_455 . . yes
C21 C23 C24 121.3(5) . . . no
C21 C23 C28 118.5(6) . . . no
C24 C23 C28 120.0(6) . . . no
C23 C24 C29 121.2(6) . . . no
C25 C24 C29 120.4(8) . . . no
C23 C24 C25 118.1(6) . . . no
C24 C25 C26 122.8(9) . . . no
C25 C26 C30 121.6(11) . . . no
C27 C26 C30 119.8(9) . . . no
C25 C26 C27 118.5(8) . . . no
C26 C27 C28 121.3(7) . . . no
C23 C28 C27 119.0(8) . . . no
C23 C28 C31 121.5(6) . . . no
C27 C28 C31 119.5(7) . . . no
C33 C32 C37 119.6(7) . . . no
C22 C32 C37 120.7(6) . . . no
C22 C32 C33 119.5(6) . . . no
C32 C33 C34 118.9(7) . . . no
C34 C33 C38 120.1(8) . . . no
C32 C33 C38 121.1(7) . . . no
C33 C34 C35 122.6(8) . . . no
C36 C35 C39 118.5(8) . . . no
C34 C35 C36 118.7(8) . . . no
C34 C35 C39 122.8(8) . . . no
C35 C36 C37 121.1(8) . . . no
C32 C37 C40 123.1(7) . . . no
C36 C37 C40 117.9(6) . . . no
C32 C37 C36 119.1(7) . . . no
N1 C41 C42 176.5(9) . . . yes
N2 C43 C44 175.6(9) . . . yes
C4 C5 H5 120.00 . . . no
C6 C5 H5 119.00 . . . no
C6 C7 H7 118.00 . . . no
C8 C7 H7 118.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9A 110.00 . . . no
C4 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C6 C10 H10A 109.00 . . . no
C6 C10 H10B 109.00 . . . no
C6 C10 H10C 109.00 . . . no
H10A C10 H10B 110.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 110.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 119.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 110.00 . . . no
C13 C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C15 C19 H19A 110.00 . . . no
C15 C19 H19B 110.00 . . . no
C15 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C17 C20 H20A 109.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20C 109.00 . . . no
H20A C20 H20B 110.00 . . . no
H20A C20 H20C 110.00 . . . no
C24 C25 H25 119.00 . . . no
C26 C25 H25 119.00 . . . no
C26 C27 H27 119.00 . . . no
C28 C27 H27 119.00 . . . no
H29A C29 H29B 109.00 . . . no
C24 C29 H29A 109.00 . . . no
C24 C29 H29B 109.00 . . . no
C24 C29 H29C 110.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C26 C30 H30A 110.00 . . . no
C26 C30 H30B 109.00 . . . no
C26 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30B C30 H30C 110.00 . . . no
H31B C31 H31C 110.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
C35 C34 H34 119.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 119.00 . . . no
C33 C38 H38A 109.00 . . . no
C33 C38 H38B 110.00 . . . no
C33 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C35 C39 H39A 109.00 . . . no
C35 C39 H39B 109.00 . . . no
C35 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 110.00 . . . no
H39B C39 H39C 110.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 110.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 110.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 110.00 . . . no
C43 C44 H44A 109.00 . . . no
C43 C44 H44B 110.00 . . . no
C43 C44 H44C 109.00 . . . no
H44A C44 H44B 110.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 110.00 . . . no
N3 C45 C46 179.0(10) . . . yes
N4 C47 C48 178.3(8) . . . yes
N5 C49 C50 178.8(10) . . . yes
Fe1 C51 C52 68.3(5) . . . yes
Fe1 C51 C55 69.7(5) . . . yes
Fe1 C51 C56 126.9(7) . . . yes
C52 C51 C55 107.7(8) . . . no
C52 C51 C56 127.1(9) . . . no
C55 C51 C56 125.2(9) . . . no
Fe1 C52 C51 71.5(5) . . . yes
Fe1 C52 C53 70.0(5) . . . yes
Fe1 C52 C57 128.3(8) . . . yes
C51 C52 C53 107.7(9) . . . no
C51 C52 C57 123.7(9) . . . no
C53 C52 C57 128.4(10) . . . no
Fe1 C53 C52 68.7(5) . . . yes
Fe1 C53 C54 69.6(6) . . . yes
Fe1 C53 C58 125.8(7) . . . yes
C52 C53 C54 108.2(9) . . . no
C52 C53 C58 125.1(12) . . . no
C54 C53 C58 126.6(10) . . . no
Fe1 C54 C53 70.0(6) . . . yes
Fe1 C54 C55 70.3(5) . . . yes
Fe1 C54 C59 129.3(7) . . . yes
C53 C54 C55 106.9(9) . . . no
C53 C54 C59 127.4(10) . . . no
C55 C54 C59 125.5(11) . . . no
Fe1 C55 C51 70.6(5) . . . yes
Fe1 C55 C54 69.0(5) . . . yes
Fe1 C55 C60 128.8(7) . . . yes
C51 C55 C54 109.3(9) . . . no
C51 C55 C60 124.9(8) . . . no
C54 C55 C60 125.7(9) . . . no
C45 C46 H46A 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C45 C46 H46C 110.00 . . . no
H46A C46 H46B 110.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C47 C48 H48A 109.00 . . . no
C47 C48 H48B 109.00 . . . no
C47 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 110.00 . . . no
H48B C48 H48C 110.00 . . . no
C49 C50 H50A 109.00 . . . no
C49 C50 H50B 110.00 . . . no
C49 C50 H50C 110.00 . . . no
H50A C50 H50B 109.00 . . . no
H50A C50 H50C 110.00 . . . no
H50B C50 H50C 110.00 . . . no
C51 C56 H56A 110.00 . . . no
C51 C56 H56B 110.00 . . . no
C51 C56 H56C 109.00 . . . no
H56A C56 H56B 109.00 . . . no
H56A C56 H56C 110.00 . . . no
H56B C56 H56C 109.00 . . . no
C52 C57 H57A 109.00 . . . no
C52 C57 H57B 110.00 . . . no
C52 C57 H57C 110.00 . . . no
H57A C57 H57B 109.00 . . . no
H57A C57 H57C 109.00 . . . no
H57B C57 H57C 110.00 . . . no
C53 C58 H58A 109.00 . . . no
C53 C58 H58B 109.00 . . . no
C53 C58 H58C 109.00 . . . no
H58A C58 H58B 109.00 . . . no
H58A C58 H58C 110.00 . . . no
H58B C58 H58C 110.00 . . . no
C54 C59 H59A 109.00 . . . no
C54 C59 H59B 109.00 . . . no
C54 C59 H59C 109.00 . . . no
H59A C59 H59B 110.00 . . . no
H59A C59 H59C 110.00 . . . no
H59B C59 H59C 110.00 . . . no
C55 C60 H60A 109.00 . . . no
C55 C60 H60B 110.00 . . . no
C55 C60 H60C 109.00 . . . no
H60A C60 H60B 110.00 . . . no
H60A C60 H60C 109.00 . . . no
H60B C60 H60C 110.00 . . . no
Cl20 C61 Cl21 112.2(9) . . . yes
Cl20 C61 H61A 109.00 . . . no
Cl20 C61 H61B 109.00 . . . no
Cl21 C61 H61A 109.00 . . . no
Cl21 C61 H61B 109.00 . . . no
H61A C61 H61B 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
Cu2 I1 Cu1 I6 173.19(7) . . . . no
Cu2 I1 Cu1 P1 -70.14(6) . . . . no
Cu2 I1 Cu1 P5 28.05(6) . . . . no
Cu1 I1 Cu2 I2 -157.49(6) . . . . no
Cu1 I1 Cu2 P2 75.57(6) . . . . no
Cu1 I1 Cu2 P5 -24.56(6) . . . . no
Cu3 I2 Cu2 P2 -25.03(6) . . . . no
Cu3 I2 Cu2 P5 76.31(6) . . . . no
Cu2 I2 Cu3 I3 178.11(8) . . . . no
Cu3 I2 Cu2 I1 -151.57(6) . . . . no
Cu2 I2 Cu3 P2 28.41(6) . . . . no
Cu2 I2 Cu3 P4 -64.86(5) . . . . no
Cu3 I3 Cu4 P4 -53.98(7) . . . . no
Cu3 I3 Cu4 I4 161.92(7) . . . . no
Cu3 I3 Cu4 P2 36.34(5) . . . . no
Cu4 I3 Cu3 I2 160.34(8) . . . . no
Cu4 I3 Cu3 P2 -49.13(7) . . . . no
Cu4 I3 Cu3 P4 36.50(5) . . . . no
Cu4 I4 Cu5 P1 75.03(6) . . . . no
Cu4 I4 Cu5 P4 -27.73(6) . . . . no
Cu5 I4 Cu4 P4 31.82(7) . . . . no
Cu5 I4 Cu4 I3 175.16(8) . . . . no
Cu5 I4 Cu4 P2 -67.10(6) . . . . no
Cu4 I4 Cu5 I5 -157.38(8) . . . . no
Cu6 I5 Cu5 I4 -154.24(8) . . . . no
Cu5 I5 Cu6 P5 -66.33(6) . . . . no
Cu6 I5 Cu5 P4 76.24(7) . . . . no
Cu5 I5 Cu6 I6 179.27(8) . . . . no
Cu6 I5 Cu5 P1 -25.68(6) . . . . no
Cu5 I5 Cu6 P1 31.18(7) . . . . no
Cu6 I6 Cu1 P1 36.91(5) . . . . no
Cu6 I6 Cu1 P5 -54.36(7) . . . . no
Cu6 I6 Cu1 I1 159.04(8) . . . . no
Cu1 I6 Cu6 I5 159.98(8) . . . . no
Cu1 I6 Cu6 P1 -50.64(7) . . . . no
Cu1 I6 Cu6 P5 38.07(5) . . . . no
I1 Cu1 P1 Cu5 146.74(6) . . . . no
I6 Cu1 P1 Cu5 -84.18(6) . . . . no
P5 Cu1 P1 Cu5 28.42(7) . . . . no
I1 Cu1 P1 Cu6 -171.34(7) . . . . no
I6 Cu1 P1 Cu6 -42.26(5) . . . . no
P5 Cu1 P1 Cu6 70.34(6) . . . . no
I1 Cu1 P1 P2 50.74(8) . . . . no
I6 Cu1 P1 P2 179.82(7) . . . . no
P5 Cu1 P1 P2 -67.58(8) . . . . no
I1 Cu1 P1 C1 -49.6(2) . . . . no
I6 Cu1 P1 C1 79.5(2) . . . . no
P5 Cu1 P1 C1 -167.9(2) . . . . no
P1 Cu1 P5 P4 2.48(12) . . . . no
I1 Cu1 P5 C21 85.4(3) . . . 1_655 no
I6 Cu1 P5 C21 -62.6(3) . . . 1_655 no
P1 Cu1 P5 C21 -162.2(3) . . . 1_655 no
I6 Cu1 P5 Cu6 48.68(5) . . . . no
P1 Cu1 P5 Cu6 -51.00(5) . . . . no
I1 Cu1 P5 P4 -109.86(11) . . . . no
I1 Cu1 P5 Cu2 -28.40(6) . . . . no
I6 Cu1 P5 Cu2 -176.39(6) . . . . no
P1 Cu1 P5 Cu2 83.94(5) . . . . no
I1 Cu1 P5 Cu6 -163.34(7) . . . . no
I6 Cu1 P5 P4 102.15(11) . . . . no
I2 Cu2 P5 Cu1 164.30(6) . . . . no
P2 Cu2 P5 Cu1 -84.28(6) . . . . no
I1 Cu2 P5 Cu1 25.72(5) . . . . no
P2 Cu2 P5 C21 155.4(3) . . . 1_655 no
I1 Cu2 P2 P1 -63.60(8) . . . . no
I2 Cu2 P2 P1 161.62(7) . . . . no
P5 Cu2 P2 P1 47.85(8) . . . . no
I1 Cu2 P2 C2 46.2(3) . . . . no
I2 Cu2 P2 C2 -88.5(2) . . . . no
P5 Cu2 P2 C2 157.7(2) . . . . no
I1 Cu2 P5 Cu6 63.20(7) . . . . no
I2 Cu2 P5 Cu6 -158.21(5) . . . . no
P2 Cu2 P5 Cu6 -46.80(7) . . . . no
I1 Cu2 P5 P4 155.44(7) . . . . no
I2 Cu2 P5 P4 -65.97(8) . . . . no
P2 Cu2 P5 P4 45.44(8) . . . . no
I1 Cu2 P5 C21 -94.7(3) . . . 1_655 no
I2 Cu2 P5 C21 43.9(3) . . . 1_655 no
P5 Cu2 P2 Cu4 -46.72(7) . . . . no
I2 Cu2 P2 Cu3 26.35(6) . . . . no
P5 Cu2 P2 Cu3 -87.42(6) . . . . no
I1 Cu2 P2 Cu3 161.14(6) . . . . no
I2 Cu2 P2 Cu4 67.05(7) . . . . no
I1 Cu2 P2 Cu4 -158.16(5) . . . . no
P2 Cu3 P4 C22 -170.3(3) . . . 1_655 no
I3 Cu3 P2 C2 -70.8(3) . . . . no
I3 Cu3 P2 Cu2 178.04(7) . . . . no
P4 Cu3 P2 Cu2 82.94(5) . . . . no
I3 Cu3 P4 C22 77.6(2) . . . 1_655 no
I2 Cu3 P2 Cu4 -161.54(7) . . . . no
I3 Cu3 P2 Cu4 45.15(5) . . . . no
P4 Cu3 P2 Cu4 -49.95(5) . . . . no
I2 Cu3 P2 Cu2 -28.64(6) . . . . no
P4 Cu3 P2 C2 -165.9(3) . . . . no
I2 Cu3 P2 C2 82.5(3) . . . . no
P2 Cu3 P4 Cu4 69.25(7) . . . . no
I2 Cu3 P2 P1 -107.52(13) . . . . no
I2 Cu3 P4 Cu5 144.74(6) . . . . no
I3 Cu3 P4 Cu5 -82.74(6) . . . . no
I2 Cu3 P4 C22 -55.0(3) . . . 1_655 no
I2 Cu3 P4 Cu4 -175.45(7) . . . . no
I3 Cu3 P4 Cu4 -42.93(5) . . . . no
P4 Cu3 P2 P1 4.06(13) . . . . no
P2 Cu3 P4 Cu5 29.44(7) . . . . no
I3 Cu3 P2 P1 99.16(13) . . . . no
I2 Cu3 P4 P5 45.89(8) . . . . no
P2 Cu3 P4 P5 -69.41(8) . . . . no
I3 Cu3 P4 P5 178.42(7) . . . . no
I4 Cu4 P2 Cu3 -170.04(7) . . . . no
I3 Cu4 P2 Cu3 -40.97(5) . . . . no
I4 Cu4 P2 Cu2 146.32(6) . . . . no
P4 Cu4 P2 Cu3 72.68(7) . . . . no
P2 Cu4 P4 Cu3 -51.32(5) . . . . no
P2 Cu4 P4 Cu5 84.42(6) . . . . no
I3 Cu4 P4 Cu5 -177.22(7) . . . . no
I4 Cu4 P4 Cu5 -31.66(6) . . . . no
P4 Cu4 P2 Cu2 29.04(7) . . . . no
P2 Cu4 P4 P5 3.98(11) . . . . no
I3 Cu4 P4 Cu3 47.04(5) . . . . no
I3 Cu4 P2 P1 173.81(7) . . . . no
I4 Cu4 P2 P1 44.73(8) . . . . no
P4 Cu4 P2 P1 -72.55(8) . . . . no
I3 Cu4 P4 P5 102.34(11) . . . . no
I4 Cu4 P4 P5 -112.10(11) . . . . no
I3 Cu4 P2 Cu2 -84.60(6) . . . . no
I4 Cu4 P4 Cu3 -167.41(7) . . . . no
I3 Cu4 P2 C2 69.0(3) . . . . no
I4 Cu4 P2 C2 -60.1(3) . . . . no
P4 Cu4 P2 C2 -177.3(3) . . . . no
P2 Cu4 P4 C22 -151.3(3) . . . 1_655 no
I3 Cu4 P4 C22 -52.9(3) . . . 1_655 no
I4 Cu4 P4 C22 92.6(3) . . . 1_655 no
P4 Cu5 P1 Cu1 -45.45(7) . . . . no
I4 Cu5 P1 Cu1 -157.65(5) . . . . no
I4 Cu5 P1 Cu6 163.21(7) . . . . no
I5 Cu5 P1 Cu1 66.57(7) . . . . no
I4 Cu5 P4 P5 156.19(7) . . . . no
I5 Cu5 P4 Cu4 166.26(7) . . . . no
P1 Cu5 P4 Cu4 -83.30(6) . . . . no
I4 Cu5 P1 P2 -68.13(8) . . . . no
P1 Cu5 P4 Cu3 -46.75(7) . . . . no
I4 Cu5 P4 Cu4 29.50(6) . . . . no
I5 Cu5 P4 C22 46.8(3) . . . 1_655 no
P1 Cu5 P4 C22 157.2(3) . . . 1_655 no
I5 Cu5 P1 Cu6 27.43(6) . . . . no
P4 Cu5 P1 Cu6 -84.59(7) . . . . no
I5 Cu5 P4 Cu3 -157.19(5) . . . . no
P1 Cu5 P4 P5 43.39(8) . . . . no
I4 Cu5 P4 C22 -90.0(3) . . . 1_655 no
I5 Cu5 P1 C1 -92.9(3) . . . . no
I5 Cu5 P4 P5 -67.05(8) . . . . no
I4 Cu5 P4 Cu3 66.05(7) . . . . no
P4 Cu5 P1 C1 155.1(3) . . . . no
I4 Cu5 P1 C1 42.9(3) . . . . no
I5 Cu5 P1 P2 156.10(7) . . . . no
P4 Cu5 P1 P2 44.08(8) . . . . no
I6 Cu6 P5 Cu1 -44.01(5) . . . . no
P1 Cu6 P5 Cu1 69.04(7) . . . . no
I5 Cu6 P5 Cu2 146.34(6) . . . . no
I5 Cu6 P5 Cu1 -172.50(7) . . . . no
P5 Cu6 P1 Cu1 -50.31(5) . . . . no
I5 Cu6 P1 Cu5 -30.50(6) . . . . no
I6 Cu6 P1 Cu5 178.89(7) . . . . no
I6 Cu6 P1 Cu1 45.87(5) . . . . no
I6 Cu6 P5 P4 173.88(7) . . . . no
P1 Cu6 P5 P4 -73.07(8) . . . . no
I6 Cu6 P1 C1 -54.2(3) . . . . no
P5 Cu6 P1 Cu5 82.72(5) . . . . no
I6 Cu6 P5 Cu2 -85.16(6) . . . . no
P1 Cu6 P5 Cu2 27.89(7) . . . . no
I5 Cu6 P5 P4 45.38(8) . . . . no
I5 Cu6 P1 Cu1 -163.52(8) . . . . no
P1 Cu6 P5 C21 -174.7(3) . . . 1_655 no
P5 Cu6 P1 P2 6.60(11) . . . . no
I5 Cu6 P1 C1 96.4(3) . . . . no
P5 Cu6 P1 C1 -150.4(3) . . . . no
I6 Cu6 P1 P2 102.78(11) . . . . no
I6 Cu6 P5 C21 72.2(3) . . . 1_655 no
I5 Cu6 P1 P2 -106.62(11) . . . . no
I5 Cu6 P5 C21 -56.3(3) . . . 1_655 no
N2 Cu7 P3 C2 -81.7(3) . . . . no
N2 Cu7 P3 C1 58.6(3) . . . . no
N1 Cu7 P3 C2 25.0(3) . . . . no
N1 Cu7 P3 C1 165.3(3) . . . . no
P3 Cu7 P6 C22 -66.2(3) . . . . no
P6 Cu7 P3 C2 151.9(2) . . . . no
N2 Cu7 P6 C21 29.1(3) . . . . no
P6 Cu7 P3 C1 -67.8(3) . . . . no
P3 Cu7 P6 C21 151.7(3) . . . . no
N1 Cu7 P6 C21 -79.0(3) . . . . no
N2 Cu7 P6 C22 171.1(3) . . . . no
N1 Cu7 P6 C22 63.1(3) . . . . no
C52 Fe1 C53 C54 120.2(8) . . . . no
C51 Fe1 C53 C54 82.1(6) . . . . no
C54 Fe1 C51 C56 -156.4(11) . . . . no
C55 Fe1 C51 C56 -119.3(11) . . . . no
N4 Fe1 C55 C51 137.0(6) . . . . no
N4 Fe1 C53 C54 -111.4(5) . . . . no
N5 Fe1 C53 C54 154.2(5) . . . . no
C51 Fe1 C54 C59 156.4(13) . . . . no
C55 Fe1 C53 C54 38.9(5) . . . . no
N3 Fe1 C53 C58 95.3(13) . . . . no
N4 Fe1 C53 C58 9.7(11) . . . . no
N5 Fe1 C53 C58 -84.8(11) . . . . no
C51 Fe1 C53 C58 -156.9(13) . . . . no
C52 Fe1 C53 C58 -118.7(14) . . . . no
C54 Fe1 C53 C58 121.1(13) . . . . no
C55 Fe1 C53 C58 160.0(13) . . . . no
C53 Fe1 C51 C56 160.0(11) . . . . no
N3 Fe1 C52 C57 -131.6(10) . . . . no
N4 Fe1 C52 C57 65.0(10) . . . . no
N3 Fe1 C55 C51 -133.9(5) . . . . no
N5 Fe1 C52 C57 -31.8(10) . . . . no
N5 Fe1 C55 C51 -44.6(7) . . . . no
C52 Fe1 C55 C51 37.3(5) . . . . no
C52 Fe1 C54 C59 -160.2(13) . . . . no
C53 Fe1 C54 C59 -122.6(13) . . . . no
C55 Fe1 C54 C59 120.2(14) . . . . no
N3 Fe1 C52 C53 104.8(10) . . . . no
N4 Fe1 C52 C53 -58.7(7) . . . . no
N5 Fe1 C52 C53 -155.5(6) . . . . no
C51 Fe1 C52 C53 117.6(8) . . . . no
C54 Fe1 C52 C53 36.8(6) . . . . no
C55 Fe1 C52 C53 80.8(7) . . . . no
N5 Fe1 C55 C60 75.1(10) . . . . no
C51 Fe1 C55 C60 119.7(11) . . . . no
C52 Fe1 C55 C60 157.1(10) . . . . no
C53 Fe1 C55 C60 -158.1(10) . . . . no
C54 Fe1 C55 C60 -119.5(11) . . . . no
C54 Fe1 C51 C52 82.7(6) . . . . no
C55 Fe1 C51 C52 119.9(7) . . . . no
N3 Fe1 C51 C55 54.7(6) . . . . no
N4 Fe1 C51 C55 -112.2(8) . . . . no
N5 Fe1 C51 C55 144.0(5) . . . . no
C52 Fe1 C51 C55 -119.9(7) . . . . no
C53 Fe1 C51 C55 -80.7(6) . . . . no
C54 Fe1 C51 C55 -37.1(6) . . . . no
N3 Fe1 C51 C56 -64.6(10) . . . . no
N4 Fe1 C51 C56 128.5(9) . . . . no
N5 Fe1 C51 C56 24.7(10) . . . . no
C52 Fe1 C51 C56 120.8(12) . . . . no
N3 Fe1 C54 C55 -79.6(6) . . . . no
N4 Fe1 C54 C55 -170.0(6) . . . . no
C51 Fe1 C54 C55 36.2(6) . . . . no
C51 Fe1 C52 C57 -118.7(11) . . . . no
C53 Fe1 C52 C57 123.7(12) . . . . no
C54 Fe1 C52 C57 160.4(11) . . . . no
C55 Fe1 C52 C57 -155.6(10) . . . . no
C53 Fe1 C55 C51 82.2(6) . . . . no
C54 Fe1 C55 C51 120.8(8) . . . . no
N3 Fe1 C55 C54 105.4(6) . . . . no
N3 Fe1 C54 C53 163.2(5) . . . . no
N4 Fe1 C54 C53 72.8(5) . . . . no
C51 Fe1 C54 C53 -81.0(6) . . . . no
C52 Fe1 C54 C53 -37.7(5) . . . . no
C55 Fe1 C54 C53 -117.3(8) . . . . no
C53 Fe1 C55 C54 -38.5(6) . . . . no
N3 Fe1 C53 C52 -146.0(5) . . . . no
N4 Fe1 C53 C52 128.4(6) . . . . no
C52 Fe1 C54 C55 79.6(6) . . . . no
N3 Fe1 C52 C51 -12.8(11) . . . . no
N4 Fe1 C52 C51 -176.3(5) . . . . no
N5 Fe1 C52 C51 86.9(5) . . . . no
C53 Fe1 C52 C51 -117.6(8) . . . . no
C54 Fe1 C52 C51 -80.8(6) . . . . no
C55 Fe1 C52 C51 -36.9(5) . . . . no
C53 Fe1 C51 C52 39.1(6) . . . . no
N4 Fe1 C55 C54 16.3(9) . . . . no
N5 Fe1 C55 C54 -165.4(6) . . . . no
C51 Fe1 C55 C54 -120.8(8) . . . . no
C52 Fe1 C55 C54 -83.4(6) . . . . no
N3 Fe1 C53 C54 -25.8(7) . . . . no
N4 Fe1 C54 C59 -49.8(12) . . . . no
N3 Fe1 C54 C59 40.7(12) . . . . no
N5 Fe1 C53 C52 33.9(8) . . . . no
C51 Fe1 C53 C52 -38.2(6) . . . . no
C54 Fe1 C53 C52 -120.2(8) . . . . no
C55 Fe1 C53 C52 -81.3(6) . . . . no
N4 Fe1 C51 C52 7.7(10) . . . . no
C53 Fe1 C54 C55 117.3(8) . . . . no
N4 Fe1 C55 C60 -103.3(9) . . . . no
N5 Fe1 C51 C52 -96.1(5) . . . . no
N3 Fe1 C55 C60 -14.1(9) . . . . no
N3 Fe1 C51 C52 174.6(5) . . . . no
Cu5 P1 P2 Cu2 -97.79(7) . . . . no
Cu6 P1 P2 Cu4 69.61(11) . . . . no
Cu6 P1 P2 C2 -162.4(2) . . . . no
C1 P1 P2 Cu4 -128.1(2) . . . . no
Cu1 P1 P2 Cu3 70.59(13) . . . . no
Cu5 P1 P2 Cu3 -33.72(14) . . . . no
Cu5 P1 P2 Cu4 9.81(7) . . . . no
Cu5 P1 P2 C2 137.8(2) . . . . no
Cu6 P1 P2 Cu2 -37.98(12) . . . . no
Cu6 P1 P2 Cu3 26.08(19) . . . . no
Cu1 P1 P2 Cu4 114.12(6) . . . . no
P2 P1 C1 C3 171.7(5) . . . . no
Cu1 P1 P2 Cu2 6.52(7) . . . . no
C1 P1 P2 Cu3 -171.6(2) . . . . no
Cu1 P1 P2 C2 -117.9(2) . . . . no
C1 P1 P2 Cu2 124.4(2) . . . . no
Cu6 P1 C1 C3 -26.8(7) . . . . no
Cu5 P1 C1 C3 62.1(6) . . . . no
Cu1 P1 C1 C3 -95.3(5) . . . . no
P2 P1 C1 P3 -1.2(4) . . . . no
C1 P1 P2 C2 -0.1(3) . . . . no
Cu1 P1 C1 P3 91.9(4) . . . . no
Cu5 P1 C1 P3 -110.8(4) . . . . no
Cu6 P1 C1 P3 160.3(2) . . . . no
Cu3 P2 C2 P3 174.2(2) . . . . no
Cu2 P2 C2 C12 78.9(5) . . . . no
Cu2 P2 C2 P3 -108.3(3) . . . . no
Cu3 P2 C2 C12 1.4(6) . . . . no
Cu4 P2 C2 C12 -71.5(6) . . . . no
P1 P2 C2 P3 1.3(4) . . . . no
Cu4 P2 C2 P3 101.3(3) . . . . no
P1 P2 C2 C12 -171.4(5) . . . . no
C2 P3 C1 P1 2.0(5) . . . . no
C2 P3 C1 C3 -171.4(5) . . . . no
Cu7 P3 C1 C3 42.9(6) . . . . no
C1 P3 C2 C12 170.7(5) . . . . no
C1 P3 C2 P2 -2.0(5) . . . . no
Cu7 P3 C1 P1 -143.8(3) . . . . no
Cu7 P3 C2 P2 145.1(3) . . . . no
Cu7 P3 C2 C12 -42.1(6) . . . . no
Cu5 P4 P5 Cu2 -96.71(7) . . . . no
Cu5 P4 P5 Cu1 -32.47(13) . . . . no
P5 P4 C22 P6 -0.2(4) 1_455 1_455 . . no
Cu3 P4 C22 C32 -90.3(6) 1_455 1_455 . . no
Cu4 P4 P5 C21 -162.3(2) . . . 1_655 no
Cu5 P4 C22 P6 -113.4(3) 1_455 1_455 . . no
Cu4 P4 P5 Cu1 29.75(17) . . . . no
Cu4 P4 P5 Cu6 71.43(11) . . . . no
Cu4 P4 C22 C32 -23.4(7) 1_455 1_455 . . no
C22 P4 P5 Cu1 -169.4(2) 1_655 . . . no
Cu4 P4 P5 Cu2 -34.48(13) . . . . no
C22 P4 P5 Cu6 -127.8(2) 1_655 . . . no
Cu5 P4 P5 Cu6 9.20(7) . . . . no
Cu5 P4 P5 C21 135.5(2) . . . 1_655 no
C22 P4 P5 C21 -1.5(3) 1_655 . . 1_655 no
Cu5 P4 C22 C32 63.4(6) 1_455 1_455 . . no
Cu4 P4 C22 P6 159.8(2) 1_455 1_455 . . no
C22 P4 P5 Cu2 126.3(2) 1_655 . . . no
Cu3 P4 P5 C21 -119.6(2) . . . 1_655 no
Cu3 P4 P5 Cu1 72.44(11) . . . . no
Cu3 P4 P5 Cu6 114.12(6) . . . . no
P5 P4 C22 C32 176.6(5) 1_455 1_455 . . no
Cu3 P4 P5 Cu2 8.21(7) . . . . no
Cu3 P4 C22 P6 92.9(4) 1_455 1_455 . . no
P4 P5 C21 P6 3.0(4) 1_455 1_455 . . no
Cu1 P5 C21 C23 -6.6(7) 1_455 1_455 . . no
Cu2 P5 C21 P6 -107.3(4) 1_455 1_455 . . no
Cu2 P5 C21 C23 74.8(5) 1_455 1_455 . . no
Cu1 P5 C21 P6 171.2(2) 1_455 1_455 . . no
P4 P5 C21 C23 -174.8(5) 1_455 1_455 . . no
Cu6 P5 C21 C23 -78.6(6) 1_455 1_455 . . no
Cu6 P5 C21 P6 99.2(4) 1_455 1_455 . . no
Cu7 P6 C21 P5 145.6(3) . . . 1_455 no
C21 P6 C22 P4 2.0(5) . . . 1_455 no
C21 P6 C22 C32 -175.1(5) . . . . no
Cu7 P6 C22 P4 -145.2(3) . . . 1_455 no
C22 P6 C21 P5 -3.3(5) . . . 1_455 no
Cu7 P6 C21 C23 -36.6(6) . . . . no
C22 P6 C21 C23 174.6(5) . . . . no
Cu7 P6 C22 C32 37.7(6) . . . . no
P3 C1 C3 C8 -89.5(7) . . . . no
P1 C1 C3 C4 -85.9(7) . . . . no
P1 C1 C3 C8 97.7(7) . . . . no
P3 C1 C3 C4 86.9(7) . . . . no
P3 C2 C12 C13 -82.4(7) . . . . no
P2 C2 C12 C17 -89.0(7) . . . . no
P3 C2 C12 C17 98.5(7) . . . . no
P2 C2 C12 C13 90.1(7) . . . . no
C4 C3 C8 C7 -4.4(10) . . . . no
C8 C3 C4 C9 178.3(7) . . . . no
C4 C3 C8 C11 174.5(8) . . . . no
C1 C3 C4 C5 -173.1(7) . . . . no
C1 C3 C4 C9 1.8(10) . . . . no
C1 C3 C8 C11 -9.1(11) . . . . no
C8 C3 C4 C5 3.5(11) . . . . no
C1 C3 C8 C7 172.0(7) . . . . no
C9 C4 C5 C6 -174.3(8) . . . . no
C3 C4 C5 C6 0.6(14) . . . . no
C4 C5 C6 C10 177.2(10) . . . . no
C4 C5 C6 C7 -3.6(14) . . . . no
C10 C6 C7 C8 -178.2(9) . . . . no
C5 C6 C7 C8 2.6(14) . . . . no
C6 C7 C8 C11 -177.6(9) . . . . no
C6 C7 C8 C3 1.3(13) . . . . no
C2 C12 C17 C16 177.8(6) . . . . no
C13 C12 C17 C16 -1.3(10) . . . . no
C13 C12 C17 C20 177.5(7) . . . . no
C2 C12 C13 C14 -178.1(7) . . . . no
C2 C12 C13 C18 0.9(10) . . . . no
C2 C12 C17 C20 -3.4(10) . . . . no
C17 C12 C13 C18 -180.0(7) . . . . no
C17 C12 C13 C14 1.1(11) . . . . no
C12 C13 C14 C15 -0.1(12) . . . . no
C18 C13 C14 C15 -179.0(8) . . . . no
C13 C14 C15 C19 179.2(9) . . . . no
C13 C14 C15 C16 -0.7(13) . . . . no
C19 C15 C16 C17 -179.4(9) . . . . no
C14 C15 C16 C17 0.5(12) . . . . no
C15 C16 C17 C12 0.5(12) . . . . no
C15 C16 C17 C20 -178.3(7) . . . . no
P5 C21 C23 C28 93.2(7) 1_455 . . . no
P6 C21 C23 C24 91.3(7) . . . . no
P6 C21 C23 C28 -84.6(7) . . . . no
P5 C21 C23 C24 -90.9(7) 1_455 . . . no
P4 C22 C32 C33 -88.3(7) 1_455 . . . no
P4 C22 C32 C37 96.3(7) 1_455 . . . no
P6 C22 C32 C33 88.5(7) . . . . no
P6 C22 C32 C37 -86.9(7) . . . . no
C24 C23 C28 C31 -179.2(7) . . . . no
C21 C23 C24 C29 0.7(10) . . . . no
C28 C23 C24 C25 1.9(10) . . . . no
C21 C23 C24 C25 -174.0(7) . . . . no
C21 C23 C28 C27 178.2(7) . . . . no
C21 C23 C28 C31 -3.2(10) . . . . no
C28 C23 C24 C29 176.6(7) . . . . no
C24 C23 C28 C27 2.3(10) . . . . no
C29 C24 C25 C26 -179.4(8) . . . . no
C23 C24 C25 C26 -4.6(12) . . . . no
C24 C25 C26 C30 -175.1(9) . . . . no
C24 C25 C26 C27 3.1(13) . . . . no
C25 C26 C27 C28 1.4(13) . . . . no
C30 C26 C27 C28 179.6(9) . . . . no
C26 C27 C28 C31 177.5(8) . . . . no
C26 C27 C28 C23 -4.0(12) . . . . no
C37 C32 C33 C38 -178.6(7) . . . . no
C33 C32 C37 C36 -2.4(10) . . . . no
C22 C32 C33 C34 -173.2(7) . . . . no
C22 C32 C37 C36 173.0(6) . . . . no
C22 C32 C33 C38 6.1(10) . . . . no
C37 C32 C33 C34 2.3(11) . . . . no
C22 C32 C37 C40 -6.9(10) . . . . no
C33 C32 C37 C40 177.8(7) . . . . no
C38 C33 C34 C35 -179.0(8) . . . . no
C32 C33 C34 C35 0.3(13) . . . . no
C33 C34 C35 C39 177.2(9) . . . . no
C33 C34 C35 C36 -2.6(13) . . . . no
C39 C35 C36 C37 -177.4(8) . . . . no
C34 C35 C36 C37 2.4(13) . . . . no
C35 C36 C37 C40 179.9(7) . . . . no
C35 C36 C37 C32 0.0(11) . . . . no
Fe1 C51 C55 C54 58.2(6) . . . . no
C52 C51 C55 C54 0.4(10) . . . . no
Fe1 C51 C55 C60 -124.3(9) . . . . no
Fe1 C51 C52 C53 -60.9(6) . . . . no
C56 C51 C55 Fe1 121.5(10) . . . . no
Fe1 C51 C52 C57 124.2(10) . . . . no
C55 C51 C52 Fe1 58.6(6) . . . . no
C52 C51 C55 Fe1 -57.8(6) . . . . no
C56 C51 C52 Fe1 -120.6(10) . . . . no
C56 C51 C52 C53 178.5(9) . . . . no
C56 C51 C55 C54 179.7(9) . . . . no
C52 C51 C55 C60 177.9(9) . . . . no
C56 C51 C52 C57 3.7(16) . . . . no
C55 C51 C52 C57 -177.1(10) . . . . no
C56 C51 C55 C60 -2.9(15) . . . . no
C55 C51 C52 C53 -2.3(10) . . . . no
Fe1 C52 C53 C58 119.6(9) . . . . no
C57 C52 C53 C58 -4.1(16) . . . . no
C51 C52 C53 Fe1 61.9(6) . . . . no
C57 C52 C53 Fe1 -123.6(11) . . . . no
C51 C52 C53 C54 3.4(10) . . . . no
C51 C52 C53 C58 -178.6(9) . . . . no
C57 C52 C53 C54 177.9(10) . . . . no
Fe1 C52 C53 C54 -58.5(6) . . . . no
Fe1 C53 C54 C55 -61.0(6) . . . . no
C58 C53 C54 Fe1 -120.1(9) . . . . no
C58 C53 C54 C55 178.9(9) . . . . no
C58 C53 C54 C59 4.7(16) . . . . no
C52 C53 C54 C55 -3.0(10) . . . . no
Fe1 C53 C54 C59 124.8(10) . . . . no
C52 C53 C54 Fe1 57.9(6) . . . . no
C52 C53 C54 C59 -177.3(9) . . . . no
Fe1 C54 C55 C51 -59.2(6) . . . . no
C59 C54 C55 Fe1 -124.8(10) . . . . no
C59 C54 C55 C51 176.0(9) . . . . no
C59 C54 C55 C60 -1.5(15) . . . . no
Fe1 C54 C55 C60 123.4(9) . . . . no
C53 C54 C55 Fe1 60.8(6) . . . . no
C53 C54 C55 C51 1.6(10) . . . . no
C53 C54 C55 C60 -175.8(9) . . . . 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)
#
C58 H58B Cl21 0.9600 2.7900 3.702(16) 158.00 . 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
