# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1038416'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H58 Cl2 Cu3 P6, B F4, 2(C H2 Cl2)'

_chemical_formula_structural     ?
_chemical_formula_sum            'C66 H62 B Cl6 Cu3 F4 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1531.14
_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'
B B 0.0090 0.0039 ' 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'
F F 0.0727 0.0534 ' 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                   12.4596(1)
_cell_length_b                   27.6079(2)
_cell_length_c                   20.0624(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.466(1)
_cell_angle_gamma                90
_cell_volume                     6682.34(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    23729
_cell_measurement_theta_min      3.1989
_cell_measurement_theta_max      73.5116
_cell_special_details            
;
 
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.1793
_exptl_crystal_size_mid          0.1324
_exptl_crystal_size_min          0.0398
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_crystal_density_meas_temp ?


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_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            38396
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_full        70.07
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             12632
# number of observed reflections (> n sig(I))
_reflns_number_gt                10855
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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)+(0.0467P)²+6.2731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom



_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         12632
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.076

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

# 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

Cu1 Cu Uani 0.49340(3) 0.21470(1) 0.67993(2) 1.000 0.0205(1) d . . .
Cu2 Cu Uani 0.46945(3) 0.11167(1) 0.65971(2) 1.000 0.0167(1) d . . .
Cu3 Cu Uani 0.48210(3) 0.01120(1) 0.69077(2) 1.000 0.0176(1) d . . .
Cl1 Cl Uani 0.45388(4) 0.17471(2) 0.57440(3) 1.000 0.0196(2) d . . .
Cl2 Cl Uani 0.44928(5) 0.04224(2) 0.58193(3) 1.000 0.0198(2) d . . .
P1 P Uani 0.67848(5) 0.22183(2) 0.70177(3) 1.000 0.0167(2) d . . .
P2 P Uani 0.65290(5) 0.11389(2) 0.71408(3) 1.000 0.0164(2) d . . .
P3 P Uani 0.66577(5) 0.00504(2) 0.72957(3) 1.000 0.0165(2) d . . .
P4 P Uani 0.33921(5) 0.00655(2) 0.73786(3) 1.000 0.0157(2) d . . .
P5 P Uani 0.32231(5) 0.11404(2) 0.70780(3) 1.000 0.0157(2) d . . .
P6 P Uani 0.34267(5) 0.22417(2) 0.71955(3) 1.000 0.0171(2) d . . .
C1 C Uani 0.72901(19) 0.16206(8) 0.68219(12) 1.000 0.0184(7) d . . .
C2 C Uani 0.73009(19) 0.05920(8) 0.70219(11) 1.000 0.0182(6) d . . .
C3 C Uani 0.31762(19) 0.06652(8) 0.77140(11) 1.000 0.0178(6) d . . .
C4 C Uani 0.31353(19) 0.16806(8) 0.76036(12) 1.000 0.0191(7) d . . .
C5 C Uani 0.72247(19) 0.26346(9) 0.64285(12) 1.000 0.0206(7) d . . .
C6 C Uani 0.6942(2) 0.25407(9) 0.57216(13) 1.000 0.0245(7) d . . .
C7 C Uani 0.7163(2) 0.28834(10) 0.52644(14) 1.000 0.0311(8) d . . .
C8 C Uani 0.7669(2) 0.33186(10) 0.55052(15) 1.000 0.0339(8) d . . .
C9 C Uani 0.7959(2) 0.34097(10) 0.62048(15) 1.000 0.0331(8) d . . .
C10 C Uani 0.7734(2) 0.30741(9) 0.66654(14) 1.000 0.0264(8) d . . .
C11 C Uani 0.7691(2) 0.23680(8) 0.78521(12) 1.000 0.0205(7) d . . .
C12 C Uani 0.8845(2) 0.23490(10) 0.79545(14) 1.000 0.0305(8) d . . .
C13 C Uani 0.9539(2) 0.24602(12) 0.85900(15) 1.000 0.0385(9) d . . .
C14 C Uani 0.9095(3) 0.25934(11) 0.91266(15) 1.000 0.0390(9) d . . .
C15 C Uani 0.7961(3) 0.26140(10) 0.90348(14) 1.000 0.0337(8) d . . .
C16 C Uani 0.7251(2) 0.25049(9) 0.83947(13) 1.000 0.0256(7) d . . .
C17 C Uani 0.6905(2) 0.12236(8) 0.80658(12) 1.000 0.0205(7) d . . .
C18 C Uani 0.7995(2) 0.12794(10) 0.84521(13) 1.000 0.0263(7) d . . .
C19 C Uani 0.8222(2) 0.13543(11) 0.91571(13) 1.000 0.0324(8) d . . .
C20 C Uani 0.7365(3) 0.13623(11) 0.94824(13) 1.000 0.0357(9) d . . .
C21 C Uani 0.6285(3) 0.13100(12) 0.91070(14) 1.000 0.0385(10) d . . .
C22 C Uani 0.6056(2) 0.12429(10) 0.84002(13) 1.000 0.0275(8) d . . .
C23 C Uani 0.7275(2) -0.00170(8) 0.82146(12) 1.000 0.0207(7) d . . .
C24 C Uani 0.8371(2) 0.00962(10) 0.85230(14) 1.000 0.0309(8) d . . .
C25 C Uani 0.8775(3) 0.00422(12) 0.92289(15) 1.000 0.0411(9) d . . .
C26 C Uani 0.8108(3) -0.01424(11) 0.96252(14) 1.000 0.0367(9) d . . .
C27 C Uani 0.7028(3) -0.02624(10) 0.93220(14) 1.000 0.0334(8) d . . .
C28 C Uani 0.6600(2) -0.01947(9) 0.86172(13) 1.000 0.0246(7) d . . .
C29 C Uani 0.72377(18) -0.04416(9) 0.68942(12) 1.000 0.0200(7) d . . .
C30 C Uani 0.7794(2) -0.08292(9) 0.72715(14) 1.000 0.0259(7) d . . .
C31 C Uani 0.8168(3) -0.12090(10) 0.69382(17) 1.000 0.0350(9) d . . .
C32 C Uani 0.7970(3) -0.12104(10) 0.62285(16) 1.000 0.0344(9) d . . .
C33 C Uani 0.7401(2) -0.08319(10) 0.58468(14) 1.000 0.0298(8) d . . .
C34 C Uani 0.7034(2) -0.04476(9) 0.61743(13) 1.000 0.0231(7) d . . .
C35 C Uani 0.35435(19) -0.03494(9) 0.81011(12) 1.000 0.0205(7) d . . .
C36 C Uani 0.3631(3) -0.02109(10) 0.87774(13) 1.000 0.0311(8) d . . .
C37 C Uani 0.3864(3) -0.05554(11) 0.92989(14) 1.000 0.0408(10) d . . .
C38 C Uani 0.3991(3) -0.10382(11) 0.91447(15) 1.000 0.0385(10) d . . .
C39 C Uani 0.3875(3) -0.11796(10) 0.84718(15) 1.000 0.0347(9) d . . .
C40 C Uani 0.3655(2) -0.08398(9) 0.79521(13) 1.000 0.0281(8) d . . .
C41 C Uani 0.20417(19) -0.00887(8) 0.68291(12) 1.000 0.0189(6) d . . .
C42 C Uani 0.1106(2) -0.01115(9) 0.70911(14) 1.000 0.0253(7) d . . .
C43 C Uani 0.0082(2) -0.02079(10) 0.66543(16) 1.000 0.0317(8) d . . .
C44 C Uani -0.0012(2) -0.02890(10) 0.59600(15) 1.000 0.0336(8) d . . .
C45 C Uani 0.0909(2) -0.02663(10) 0.57000(14) 1.000 0.0303(8) d . . .
C46 C Uani 0.1942(2) -0.01651(9) 0.61326(12) 1.000 0.0219(7) d . . .
C47 C Uani 0.18562(19) 0.11385(8) 0.64829(12) 1.000 0.0182(6) d . . .
C48 C Uani 0.0890(2) 0.10698(9) 0.67068(13) 1.000 0.0223(7) d . . .
C49 C Uani -0.0135(2) 0.11098(9) 0.62439(14) 1.000 0.0262(8) d . . .
C50 C Uani -0.0213(2) 0.12301(10) 0.55621(14) 1.000 0.0283(8) d . . .
C51 C Uani 0.0739(2) 0.12955(10) 0.53374(13) 1.000 0.0290(8) d . . .
C52 C Uani 0.1773(2) 0.12491(9) 0.57951(12) 1.000 0.0220(7) d . . .
C53 C Uani 0.21553(19) 0.23817(8) 0.65428(12) 1.000 0.0200(6) d . . .
C54 C Uani 0.1118(2) 0.23625(9) 0.66897(14) 1.000 0.0254(7) d . . .
C55 C Uani 0.0167(2) 0.24753(10) 0.61858(15) 1.000 0.0314(8) d . . .
C56 C Uani 0.0241(2) 0.26106(10) 0.55363(14) 1.000 0.0305(8) d . . .
C57 C Uani 0.1259(2) 0.26342(10) 0.53864(14) 1.000 0.0295(8) d . . .
C58 C Uani 0.2218(2) 0.25165(9) 0.58874(13) 1.000 0.0236(7) d . . .
C59 C Uani 0.3429(2) 0.27042(9) 0.78455(12) 1.000 0.0213(7) d . . .
C60 C Uani 0.2984(3) 0.26366(11) 0.84078(16) 1.000 0.0412(10) d . . .
C61 C Uani 0.2946(3) 0.30206(11) 0.88473(17) 1.000 0.0464(10) d . . .
C62 C Uani 0.3352(3) 0.34685(11) 0.87294(14) 1.000 0.0358(9) d . . .
C63 C Uani 0.3805(3) 0.35343(11) 0.81809(16) 1.000 0.0403(10) d . . .
C64 C Uani 0.3844(3) 0.31550(10) 0.77389(15) 1.000 0.0350(9) d . . .
F1 F Uani 0.57609(16) 0.39092(7) 0.43535(9) 1.000 0.0486(6) d . . .
F2 F Uani 0.5763(2) 0.42520(10) 0.33335(13) 1.000 0.0862(11) d . . .
F3 F Uani 0.7377(2) 0.40552(12) 0.40598(12) 1.000 0.0894(12) d . . .
F4 F Uani 0.6256(3) 0.34812(9) 0.35225(16) 1.000 0.0893(11) d . . .
B1 B Uani 0.6268(3) 0.39241(14) 0.38167(18) 1.000 0.0393(11) d . . .
Cl3 Cl Uani 0.42395(10) 0.42387(5) 0.63429(8) 1.000 0.0892(5) d . . .
Cl4 Cl Uani 0.47288(7) 0.32760(3) 0.59273(4) 1.000 0.0505(3) d . . .
C65 C Uani 0.5031(3) 0.38985(14) 0.59120(18) 1.000 0.0510(13) d . . .
Cl5 Cl Uani 0.54485(7) 0.10519(4) 0.36990(4) 1.000 0.0504(3) d . . .
Cl6 Cl Uani 0.68820(6) 0.09687(4) 0.50870(4) 1.000 0.0471(2) d . . .
C66 C Uani 0.5515(2) 0.09082(11) 0.45644(14) 1.000 0.0318(8) d . . .
H1A H Uiso 0.7194(3) 0.15898(11) 0.6368(10) 1.000 0.0220 c R . .
H1B H Uiso 0.8013(16) 0.15947(10) 0.7021(4) 1.000 0.0220 c R . .
H2A H Uiso 0.8030(15) 0.06181(10) 0.7279(5) 1.000 0.0220 c R . .
H2B H Uiso 0.73052(19) 0.05621(10) 0.6562(10) 1.000 0.0220 c R . .
H3A H Uiso 0.3729(11) 0.07248(15) 0.8121(8) 1.000 0.0210 c R . .
H3B H Uiso 0.2483(14) 0.06732(8) 0.7823(3) 1.000 0.0210 c R . .
H4A H Uiso 0.2434(15) 0.16984(9) 0.7677(2) 1.000 0.0230 c R . .
H4B H Uiso 0.3635(11) 0.16493(11) 0.8027(9) 1.000 0.0230 c R . .
H6 H Uiso 0.66060 0.22490 0.55560 1.000 0.0290 c R . .
H7 H Uiso 0.69690 0.28200 0.47940 1.000 0.0370 c R . .
H8 H Uiso 0.78120 0.35470 0.51980 1.000 0.0410 c R . .
H9 H Uiso 0.83090 0.36990 0.63680 1.000 0.0400 c R . .
H10 H Uiso 0.79230 0.31420 0.71340 1.000 0.0320 c R . .
H12 H Uiso 0.91470 0.22610 0.75920 1.000 0.0370 c R . .
H13 H Uiso 1.03040 0.24450 0.86550 1.000 0.0460 c R . .
H14 H Uiso 0.95620 0.26700 0.95530 1.000 0.0470 c R . .
H15 H Uiso 0.76680 0.27010 0.94010 1.000 0.0400 c R . .
H16 H Uiso 0.64870 0.25240 0.83330 1.000 0.0310 c R . .
H18 H Uiso 0.85730 0.12660 0.82360 1.000 0.0320 c R . .
H19 H Uiso 0.89490 0.13990 0.94110 1.000 0.0390 c R . .
H20 H Uiso 0.75200 0.14030 0.99570 1.000 0.0430 c R . .
H21 H Uiso 0.57100 0.13200 0.93260 1.000 0.0460 c R . .
H22 H Uiso 0.53240 0.12110 0.81470 1.000 0.0330 c R . .
H24 H Uiso 0.88340 0.02080 0.82580 1.000 0.0370 c R . .
H25 H Uiso 0.95010 0.01310 0.94380 1.000 0.0490 c R . .
H26 H Uiso 0.83910 -0.01850 1.00960 1.000 0.0440 c R . .
H27 H Uiso 0.65800 -0.03890 0.95870 1.000 0.0400 c R . .
H28 H Uiso 0.58620 -0.02680 0.84150 1.000 0.0300 c R . .
H30 H Uiso 0.79160 -0.08330 0.77480 1.000 0.0310 c R . .
H31 H Uiso 0.85530 -0.14640 0.71930 1.000 0.0420 c R . .
H32 H Uiso 0.82200 -0.14670 0.60080 1.000 0.0410 c R . .
H33 H Uiso 0.72660 -0.08350 0.53690 1.000 0.0360 c R . .
H34 H Uiso 0.66520 -0.01930 0.59170 1.000 0.0280 c R . .
H36 H Uiso 0.35340 0.01120 0.88820 1.000 0.0370 c R . .
H37 H Uiso 0.39350 -0.04620 0.97530 1.000 0.0490 c R . .
H38 H Uiso 0.41550 -0.12670 0.94960 1.000 0.0460 c R . .
H39 H Uiso 0.39450 -0.15050 0.83680 1.000 0.0420 c R . .
H40 H Uiso 0.35800 -0.09370 0.74990 1.000 0.0340 c R . .
H42 H Uiso 0.11710 -0.00620 0.75580 1.000 0.0300 c R . .
H43 H Uiso -0.05450 -0.02180 0.68260 1.000 0.0380 c R . .
H44 H Uiso -0.07010 -0.03590 0.56690 1.000 0.0400 c R . .
H45 H Uiso 0.08400 -0.03190 0.52330 1.000 0.0360 c R . .
H46 H Uiso 0.25640 -0.01490 0.59560 1.000 0.0260 c R . .
H48 H Uiso 0.09370 0.09970 0.71660 1.000 0.0270 c R . .
H49 H Uiso -0.07770 0.10560 0.63910 1.000 0.0310 c R . .
H50 H Uiso -0.09040 0.12670 0.52570 1.000 0.0340 c R . .
H51 H Uiso 0.06870 0.13710 0.48790 1.000 0.0350 c R . .
H52 H Uiso 0.24120 0.12920 0.56410 1.000 0.0260 c R . .
H54 H Uiso 0.10640 0.22740 0.71270 1.000 0.0310 c R . .
H55 H Uiso -0.05230 0.24600 0.62860 1.000 0.0380 c R . .
H56 H Uiso -0.03980 0.26860 0.51990 1.000 0.0370 c R . .
H57 H Uiso 0.13070 0.27290 0.49500 1.000 0.0350 c R . .
H58 H Uiso 0.29030 0.25280 0.57820 1.000 0.0280 c R . .
H60 H Uiso 0.27110 0.23350 0.84900 1.000 0.0490 c R . .
H61 H Uiso 0.26450 0.29760 0.92230 1.000 0.0560 c R . .
H62 H Uiso 0.33190 0.37260 0.90230 1.000 0.0430 c R . .
H63 H Uiso 0.40880 0.38360 0.81050 1.000 0.0480 c R . .
H64 H Uiso 0.41520 0.32030 0.73670 1.000 0.0420 c R . .
H65A H Uiso 0.582(2) 0.3950(2) 0.6127(6) 1.000 0.0610 c R . .
H65B H Uiso 0.4886(5) 0.4008(3) 0.5436(14) 1.000 0.0610 c R . .
H66A H Uiso 0.5263(6) 0.0578(8) 0.45922(15) 1.000 0.0380 c R . .
H66B H Uiso 0.5024(12) 0.1121(5) 0.4735(4) 1.000 0.0380 c R . .


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3287(7) . . yes
Cu1 P1 2.2458(7) . . yes
Cu1 P6 2.2301(7) . . yes
Cu2 Cl1 2.4146(7) . . yes
Cu2 Cl2 2.4445(7) . . yes
Cu2 P2 2.2743(7) . . yes
Cu2 P5 2.2760(7) . . yes
Cu3 Cl2 2.2855(7) . . yes
Cu3 P3 2.2320(7) . . yes
Cu3 P4 2.2179(7) . . yes
Cl3 C65 1.740(4) . . yes
Cl4 C65 1.761(4) . . yes
Cl5 C66 1.763(3) . . yes
Cl6 C66 1.771(3) . . yes
P1 C5 1.828(2) . . yes
P1 C1 1.843(2) . . yes
P1 C11 1.818(2) . . yes
P2 C17 1.812(2) . . yes
P2 C1 1.839(2) . . yes
P2 C2 1.838(2) . . yes
P3 C29 1.819(2) . . yes
P3 C2 1.844(2) . . yes
P3 C23 1.821(2) . . yes
P4 C3 1.832(2) . . yes
P4 C41 1.817(2) . . yes
P4 C35 1.820(2) . . yes
P5 C3 1.841(2) . . yes
P5 C4 1.846(2) . . yes
P5 C47 1.819(2) . . yes
P6 C59 1.825(2) . . yes
P6 C53 1.827(2) . . yes
P6 C4 1.830(2) . . yes
F1 B1 1.379(4) . . yes
F2 B1 1.360(5) . . yes
F3 B1 1.393(5) . . yes
F4 B1 1.356(5) . . yes
C5 C6 1.398(3) . . no
C5 C10 1.397(4) . . no
C6 C7 1.392(4) . . no
C7 C8 1.387(4) . . no
C8 C9 1.382(4) . . no
C9 C10 1.386(4) . . no
C11 C12 1.402(4) . . no
C11 C16 1.388(3) . . no
C12 C13 1.384(4) . . no
C13 C14 1.378(4) . . no
C14 C15 1.380(5) . . no
C15 C16 1.398(4) . . no
C17 C18 1.394(4) . . no
C17 C22 1.388(4) . . no
C18 C19 1.387(4) . . no
C19 C20 1.384(4) . . no
C20 C21 1.376(5) . . no
C21 C22 1.387(4) . . no
C23 C28 1.393(4) . . no
C23 C24 1.387(4) . . no
C24 C25 1.388(4) . . no
C25 C26 1.383(5) . . no
C26 C27 1.372(5) . . no
C27 C28 1.394(4) . . no
C29 C34 1.403(3) . . no
C29 C30 1.392(4) . . no
C30 C31 1.385(4) . . no
C31 C32 1.383(5) . . no
C32 C33 1.382(4) . . no
C33 C34 1.384(4) . . no
C35 C36 1.388(3) . . no
C35 C40 1.401(4) . . no
C36 C37 1.390(4) . . no
C37 C38 1.386(4) . . no
C38 C39 1.378(4) . . no
C39 C40 1.378(4) . . no
C41 C46 1.388(3) . . no
C41 C42 1.395(4) . . no
C42 C43 1.381(4) . . no
C43 C44 1.387(4) . . no
C44 C45 1.376(4) . . no
C45 C46 1.389(4) . . no
C47 C48 1.399(4) . . no
C47 C52 1.392(3) . . no
C48 C49 1.383(4) . . no
C49 C50 1.387(4) . . no
C50 C51 1.382(4) . . no
C51 C52 1.389(4) . . no
C53 C58 1.387(3) . . no
C53 C54 1.397(4) . . no
C54 C55 1.387(4) . . no
C55 C56 1.381(4) . . no
C56 C57 1.376(4) . . no
C57 C58 1.394(4) . . no
C59 C64 1.385(4) . . no
C59 C60 1.388(4) . . no
C60 C61 1.387(4) . . no
C61 C62 1.379(4) . . no
C62 C63 1.369(5) . . no
C63 C64 1.381(4) . . no
C1 H1A 0.892(19) . . no
C1 H1B 0.892(19) . . no
C2 H2A 0.929(17) . . no
C2 H2B 0.928(19) . . no
C3 H3B 0.943(17) . . no
C3 H3A 0.942(15) . . no
C4 H4B 0.923(17) . . no
C4 H4A 0.923(19) . . no
C6 H6 0.9300 . . no
C7 H7 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 H26 0.9300 . . no
C27 H27 0.9300 . . no
C28 H28 0.9300 . . no
C30 H30 0.9300 . . no
C31 H31 0.9300 . . no
C32 H32 0.9300 . . no
C33 H33 0.9300 . . no
C34 H34 0.9300 . . no
C36 H36 0.9300 . . no
C37 H37 0.9300 . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C42 H42 0.9300 . . no
C43 H43 0.9300 . . no
C44 H44 0.9300 . . no
C45 H45 0.9300 . . no
C46 H46 0.9300 . . no
C48 H48 0.9300 . . no
C49 H49 0.9300 . . no
C50 H50 0.9300 . . no
C51 H51 0.9300 . . no
C52 H52 0.9300 . . no
C54 H54 0.9300 . . no
C55 H55 0.9300 . . no
C56 H56 0.9300 . . no
C57 H57 0.9300 . . no
C58 H58 0.9300 . . no
C60 H60 0.9300 . . no
C61 H61 0.9300 . . no
C62 H62 0.9300 . . no
C63 H63 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65B 0.98(3) . . no
C65 H65A 0.98(2) . . no
C66 H66A 0.97(2) . . no
C66 H66B 0.970(14) . . 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
Cl1 Cu1 P1 101.10(2) . . . yes
Cl1 Cu1 P6 111.96(3) . . . yes
P1 Cu1 P6 146.65(3) . . . yes
Cl1 Cu2 Cl2 97.79(2) . . . yes
Cl1 Cu2 P2 102.34(2) . . . yes
Cl1 Cu2 P5 110.43(2) . . . yes
Cl2 Cu2 P2 104.96(2) . . . yes
Cl2 Cu2 P5 109.14(3) . . . yes
P2 Cu2 P5 127.98(3) . . . yes
Cl2 Cu3 P3 106.56(3) . . . yes
Cl2 Cu3 P4 117.23(3) . . . yes
P3 Cu3 P4 135.17(3) . . . yes
Cu1 Cl1 Cu2 74.70(2) . . . yes
Cu2 Cl2 Cu3 73.67(2) . . . yes
Cu1 P1 C1 105.59(8) . . . yes
Cu1 P1 C5 112.83(8) . . . yes
Cu1 P1 C11 124.82(9) . . . yes
C1 P1 C5 104.57(11) . . . yes
C1 P1 C11 103.49(11) . . . yes
C5 P1 C11 103.59(11) . . . yes
Cu2 P2 C1 113.36(8) . . . yes
Cu2 P2 C2 114.30(8) . . . yes
Cu2 P2 C17 117.80(9) . . . yes
C1 P2 C2 102.53(11) . . . yes
C1 P2 C17 103.84(11) . . . yes
C2 P2 C17 103.25(10) . . . yes
Cu3 P3 C2 108.57(8) . . . yes
Cu3 P3 C23 119.86(9) . . . yes
Cu3 P3 C29 112.87(8) . . . yes
C2 P3 C23 106.22(10) . . . yes
C2 P3 C29 102.91(11) . . . yes
C23 P3 C29 104.95(11) . . . yes
Cu3 P4 C3 108.14(8) . . . yes
Cu3 P4 C35 116.18(8) . . . yes
Cu3 P4 C41 118.38(8) . . . yes
C3 P4 C35 105.77(11) . . . yes
C3 P4 C41 103.65(11) . . . yes
C35 P4 C41 103.41(11) . . . yes
Cu2 P5 C3 116.21(8) . . . yes
Cu2 P5 C4 115.75(8) . . . yes
Cu2 P5 C47 116.29(8) . . . yes
C3 P5 C4 99.39(10) . . . yes
C3 P5 C47 105.44(11) . . . yes
C4 P5 C47 101.41(11) . . . yes
Cu1 P6 C4 109.82(8) . . . yes
Cu1 P6 C53 115.21(8) . . . yes
Cu1 P6 C59 119.06(9) . . . yes
C4 P6 C53 105.45(11) . . . yes
C4 P6 C59 103.75(11) . . . yes
C53 P6 C59 102.15(11) . . . yes
P1 C1 P2 109.88(13) . . . yes
P2 C2 P3 110.31(13) . . . yes
P4 C3 P5 110.88(12) . . . yes
P5 C4 P6 112.44(12) . . . yes
P1 C5 C6 119.95(19) . . . yes
P1 C5 C10 120.68(19) . . . yes
C6 C5 C10 119.0(2) . . . no
C5 C6 C7 120.1(2) . . . no
C6 C7 C8 120.5(3) . . . no
C7 C8 C9 119.5(3) . . . no
C8 C9 C10 120.7(3) . . . no
C5 C10 C9 120.3(2) . . . no
P1 C11 C12 120.33(19) . . . yes
P1 C11 C16 120.53(19) . . . yes
C12 C11 C16 119.1(2) . . . no
C11 C12 C13 120.6(2) . . . no
C12 C13 C14 119.9(3) . . . no
C13 C14 C15 120.3(3) . . . no
C14 C15 C16 120.4(3) . . . no
C11 C16 C15 119.7(3) . . . no
P2 C17 C18 123.39(19) . . . yes
P2 C17 C22 117.82(19) . . . yes
C18 C17 C22 118.8(2) . . . no
C17 C18 C19 120.4(2) . . . no
C18 C19 C20 119.9(2) . . . no
C19 C20 C21 120.3(2) . . . no
C20 C21 C22 119.8(3) . . . no
C17 C22 C21 120.8(3) . . . no
P3 C23 C24 123.26(19) . . . yes
P3 C23 C28 117.36(19) . . . yes
C24 C23 C28 119.4(2) . . . no
C23 C24 C25 119.8(3) . . . no
C24 C25 C26 120.6(3) . . . no
C25 C26 C27 119.9(3) . . . no
C26 C27 C28 120.1(3) . . . no
C23 C28 C27 120.2(3) . . . no
P3 C29 C30 122.18(19) . . . yes
P3 C29 C34 118.37(18) . . . yes
C30 C29 C34 119.2(2) . . . no
C29 C30 C31 120.1(3) . . . no
C30 C31 C32 120.3(3) . . . no
C31 C32 C33 120.2(3) . . . no
C32 C33 C34 120.1(3) . . . no
C29 C34 C33 120.1(2) . . . no
P4 C35 C36 124.9(2) . . . yes
P4 C35 C40 115.75(18) . . . yes
C36 C35 C40 119.2(2) . . . no
C35 C36 C37 119.9(3) . . . no
C36 C37 C38 120.3(3) . . . no
C37 C38 C39 120.1(3) . . . no
C38 C39 C40 120.1(3) . . . no
C35 C40 C39 120.5(2) . . . no
P4 C41 C42 121.09(19) . . . yes
P4 C41 C46 118.88(19) . . . yes
C42 C41 C46 120.0(2) . . . no
C41 C42 C43 119.7(2) . . . no
C42 C43 C44 120.1(2) . . . no
C43 C44 C45 120.3(3) . . . no
C44 C45 C46 120.2(2) . . . no
C41 C46 C45 119.7(2) . . . no
P5 C47 C48 121.95(18) . . . yes
P5 C47 C52 118.41(19) . . . yes
C48 C47 C52 119.4(2) . . . no
C47 C48 C49 119.9(2) . . . no
C48 C49 C50 120.4(2) . . . no
C49 C50 C51 119.9(2) . . . no
C50 C51 C52 120.2(2) . . . no
C47 C52 C51 120.2(2) . . . no
P6 C53 C54 121.55(19) . . . yes
P6 C53 C58 119.48(19) . . . yes
C54 C53 C58 119.0(2) . . . no
C53 C54 C55 120.3(2) . . . no
C54 C55 C56 120.2(2) . . . no
C55 C56 C57 120.1(2) . . . no
C56 C57 C58 120.1(2) . . . no
C53 C58 C57 120.3(2) . . . no
P6 C59 C60 123.9(2) . . . yes
P6 C59 C64 116.9(2) . . . yes
C60 C59 C64 119.1(2) . . . no
C59 C60 C61 119.9(3) . . . no
C60 C61 C62 120.3(3) . . . no
C61 C62 C63 120.0(3) . . . no
C62 C63 C64 120.2(3) . . . no
C59 C64 C63 120.5(3) . . . no
P1 C1 H1A 109.7(3) . . . no
P1 C1 H1B 109.7(3) . . . no
P2 C1 H1A 109.7(3) . . . no
P2 C1 H1B 109.7(5) . . . no
H1A C1 H1B 108.2(9) . . . no
P2 C2 H2A 109.6(4) . . . no
P2 C2 H2B 109.6(4) . . . no
P3 C2 H2A 109.6(5) . . . no
P3 C2 H2B 109.6(3) . . . no
H2A C2 H2B 108.2(9) . . . no
P4 C3 H3A 109.5(5) . . . no
P4 C3 H3B 109.5(3) . . . no
P5 C3 H3A 109.5(6) . . . no
P5 C3 H3B 109.5(3) . . . no
H3A C3 H3B 108.0(10) . . . no
P5 C4 H4A 109.1(3) . . . no
P5 C4 H4B 109.1(5) . . . no
P6 C4 H4A 109.1(2) . . . no
P6 C4 H4B 109.1(5) . . . no
H4A C4 H4B 107.8(10) . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C5 C10 H10 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C11 C16 H16 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C17 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C23 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C43 C44 H44 120.00 . . . no
C45 C44 H44 120.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C41 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C47 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C54 H54 120.00 . . . no
C54 C55 H55 120.00 . . . no
C56 C55 H55 120.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C56 C57 H57 120.00 . . . no
C58 C57 H57 120.00 . . . no
C53 C58 H58 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C60 C61 H61 120.00 . . . no
C62 C61 H61 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C59 C64 H64 120.00 . . . no
C63 C64 H64 120.00 . . . no
Cl3 C65 Cl4 111.6(2) . . . yes
Cl3 C65 H65B 109.3(7) . . . no
Cl4 C65 H65A 109.2(5) . . . no
Cl3 C65 H65A 109.5(8) . . . no
H65A C65 H65B 107.8(10) . . . no
Cl4 C65 H65B 109.4(8) . . . no
Cl5 C66 Cl6 111.32(15) . . . yes
Cl6 C66 H66A 109.4(5) . . . no
Cl6 C66 H66B 109.4(7) . . . no
H66A C66 H66B 107.9(11) . . . no
Cl5 C66 H66A 109.4(3) . . . no
Cl5 C66 H66B 109.4(6) . . . no
F3 B1 F4 106.8(3) . . . yes
F2 B1 F3 108.6(3) . . . yes
F2 B1 F4 109.7(3) . . . yes
F1 B1 F2 110.9(3) . . . yes
F1 B1 F3 110.0(3) . . . yes
F1 B1 F4 110.8(3) . . . yes

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
P1 Cu1 Cl1 Cu2 94.78(2) . . . . no
P6 Cu1 Cl1 Cu2 -80.75(3) . . . . no
Cl1 Cu1 P6 C53 -38.22(9) . . . . no
P1 Cu1 P6 C53 149.78(9) . . . . no
Cl1 Cu1 P6 C59 -160.07(9) . . . . no
P1 Cu1 P6 C59 27.92(11) . . . . no
P6 Cu1 P1 C5 -119.29(9) . . . . no
Cl1 Cu1 P1 C11 -164.64(9) . . . . no
P6 Cu1 P1 C11 7.82(11) . . . . no
P1 Cu1 P6 C4 -91.37(9) . . . . no
Cl1 Cu1 P1 C1 -45.36(8) . . . . no
P6 Cu1 P1 C1 127.09(9) . . . . no
Cl1 Cu1 P1 C5 68.26(9) . . . . no
Cl1 Cu1 P6 C4 80.64(8) . . . . no
P2 Cu2 Cl2 Cu3 71.51(2) . . . . no
P2 Cu2 P5 C3 -57.22(9) . . . . no
Cl1 Cu2 P5 C4 -66.62(9) . . . . no
P5 Cu2 Cl2 Cu3 -68.57(3) . . . . no
P2 Cu2 Cl1 Cu1 -68.10(2) . . . . no
P5 Cu2 Cl1 Cu1 70.81(2) . . . . no
Cl1 Cu2 Cl2 Cu3 176.56(2) . . . . no
P5 Cu2 P2 C2 117.23(8) . . . . no
Cl1 Cu2 P2 C17 124.35(8) . . . . no
Cl2 Cu2 P2 C17 -133.99(8) . . . . no
Cl2 Cu2 Cl1 Cu1 -175.36(2) . . . . no
Cl1 Cu2 P2 C1 2.87(9) . . . . no
Cl2 Cu2 P5 C4 -173.02(8) . . . . no
P2 Cu2 P5 C4 58.84(9) . . . . no
Cl1 Cu2 P5 C47 52.29(9) . . . . no
Cl2 Cu2 P5 C47 -54.12(9) . . . . no
P2 Cu2 P5 C47 177.75(8) . . . . no
P5 Cu2 P2 C17 -4.26(9) . . . . no
Cl1 Cu2 P2 C2 -114.16(8) . . . . no
Cl2 Cu2 P2 C1 104.52(8) . . . . no
P5 Cu2 P2 C1 -125.75(8) . . . . no
Cl2 Cu2 P5 C3 70.91(8) . . . . no
Cl2 Cu2 P2 C2 -12.50(8) . . . . no
Cl1 Cu2 P5 C3 177.32(8) . . . . no
Cl2 Cu3 P3 C2 40.39(8) . . . . no
P3 Cu3 Cl2 Cu2 -89.02(2) . . . . no
P4 Cu3 Cl2 Cu2 81.07(3) . . . . no
P4 Cu3 P3 C2 -127.07(8) . . . . no
Cl2 Cu3 P3 C23 162.57(9) . . . . no
P4 Cu3 P3 C23 -4.89(10) . . . . no
Cl2 Cu3 P3 C29 -73.03(9) . . . . no
P4 Cu3 P3 C29 119.51(9) . . . . no
Cl2 Cu3 P4 C3 -80.60(8) . . . . no
P3 Cu3 P4 C3 85.87(8) . . . . no
Cl2 Cu3 P4 C35 160.74(9) . . . . no
P3 Cu3 P4 C35 -32.80(10) . . . . no
Cl2 Cu3 P4 C41 36.74(9) . . . . no
P3 Cu3 P4 C41 -156.80(9) . . . . no
Cu1 P1 C1 P2 -41.29(12) . . . . no
C5 P1 C1 P2 -160.54(12) . . . . no
C11 P1 C1 P2 91.28(14) . . . . no
Cu1 P1 C11 C16 -7.8(2) . . . . no
C1 P1 C11 C16 -128.0(2) . . . . no
C5 P1 C11 C16 123.1(2) . . . . no
C1 P1 C5 C10 -133.4(2) . . . . no
Cu1 P1 C11 C12 172.59(16) . . . . no
C1 P1 C11 C12 52.4(2) . . . . no
C5 P1 C11 C12 -56.5(2) . . . . no
Cu1 P1 C5 C6 -60.4(2) . . . . no
C1 P1 C5 C6 53.8(2) . . . . no
C11 P1 C5 C6 161.9(2) . . . . no
Cu1 P1 C5 C10 112.4(2) . . . . no
C11 P1 C5 C10 -25.3(2) . . . . no
C1 P2 C17 C18 -48.8(2) . . . . no
C2 P2 C17 C18 57.9(2) . . . . no
Cu2 P2 C1 P1 65.04(13) . . . . no
C2 P2 C1 P1 -171.24(12) . . . . no
C17 P2 C1 P1 -63.99(14) . . . . no
Cu2 P2 C2 P3 -55.72(12) . . . . no
Cu2 P2 C17 C18 -175.10(18) . . . . no
C17 P2 C2 P3 73.48(14) . . . . no
Cu2 P2 C17 C22 3.6(2) . . . . no
C1 P2 C2 P3 -178.82(11) . . . . no
C2 P2 C17 C22 -123.4(2) . . . . no
C1 P2 C17 C22 129.9(2) . . . . no
C29 P3 C23 C24 73.4(2) . . . . no
C2 P3 C23 C24 -35.2(2) . . . . no
C29 P3 C2 P2 162.66(11) . . . . no
C23 P3 C29 C30 14.0(2) . . . . no
Cu3 P3 C29 C30 -118.3(2) . . . . no
C2 P3 C29 C30 124.9(2) . . . . no
C29 P3 C23 C28 -106.2(2) . . . . no
Cu3 P3 C29 C34 56.4(2) . . . . no
Cu3 P3 C23 C24 -158.55(18) . . . . no
C23 P3 C29 C34 -171.42(19) . . . . no
Cu3 P3 C23 C28 21.9(2) . . . . no
C2 P3 C29 C34 -60.5(2) . . . . no
C23 P3 C2 P2 -87.32(13) . . . . no
C2 P3 C23 C28 145.22(19) . . . . no
Cu3 P3 C2 P2 42.82(12) . . . . no
C35 P4 C41 C42 51.5(2) . . . . no
Cu3 P4 C41 C42 -178.36(16) . . . . no
C3 P4 C35 C40 176.46(19) . . . . no
Cu3 P4 C35 C36 111.8(3) . . . . no
C3 P4 C41 C42 -58.7(2) . . . . no
C41 P4 C35 C36 -116.8(3) . . . . no
Cu3 P4 C35 C40 -63.6(2) . . . . no
C3 P4 C35 C36 -8.2(3) . . . . no
C41 P4 C3 P5 -80.32(14) . . . . no
Cu3 P4 C3 P5 46.14(13) . . . . no
Cu3 P4 C41 C46 -1.0(2) . . . . no
C41 P4 C35 C40 67.8(2) . . . . no
C3 P4 C41 C46 118.71(19) . . . . no
C35 P4 C41 C46 -131.08(19) . . . . no
C35 P4 C3 P5 171.24(12) . . . . no
Cu2 P5 C47 C48 168.99(17) . . . . no
C4 P5 C47 C48 -64.6(2) . . . . no
C3 P5 C4 P6 168.93(13) . . . . no
C4 P5 C3 P4 -174.19(13) . . . . no
C47 P5 C3 P4 81.11(14) . . . . no
Cu2 P5 C47 C52 -16.5(2) . . . . no
Cu2 P5 C3 P4 -49.28(14) . . . . no
C47 P5 C4 P6 -83.10(14) . . . . no
C4 P5 C47 C52 110.0(2) . . . . no
C3 P5 C47 C48 38.6(2) . . . . no
Cu2 P5 C4 P6 43.70(15) . . . . no
C3 P5 C47 C52 -146.81(19) . . . . no
C59 P6 C53 C54 -61.5(2) . . . . no
C59 P6 C4 P5 -174.37(13) . . . . no
C53 P6 C59 C60 93.0(3) . . . . no
Cu1 P6 C59 C60 -138.8(2) . . . . no
Cu1 P6 C53 C54 167.96(17) . . . . no
C53 P6 C59 C64 -83.0(2) . . . . no
Cu1 P6 C59 C64 45.2(3) . . . . no
Cu1 P6 C53 C58 -12.9(2) . . . . no
C4 P6 C53 C58 -134.14(19) . . . . no
C59 P6 C53 C58 117.7(2) . . . . no
C53 P6 C4 P5 78.63(15) . . . . no
C4 P6 C53 C54 46.7(2) . . . . no
C4 P6 C59 C60 -16.4(3) . . . . no
Cu1 P6 C4 P5 -46.08(14) . . . . no
C4 P6 C59 C64 167.5(2) . . . . no
C6 C5 C10 C9 -0.3(4) . . . . no
P1 C5 C6 C7 172.6(2) . . . . no
P1 C5 C10 C9 -173.2(2) . . . . no
C10 C5 C6 C7 -0.3(4) . . . . no
C5 C6 C7 C8 0.3(4) . . . . no
C6 C7 C8 C9 0.3(4) . . . . no
C7 C8 C9 C10 -1.0(4) . . . . no
C8 C9 C10 C5 1.0(4) . . . . no
C12 C11 C16 C15 -1.0(4) . . . . no
P1 C11 C12 C13 -179.7(2) . . . . no
C16 C11 C12 C13 0.7(4) . . . . no
P1 C11 C16 C15 179.36(19) . . . . no
C11 C12 C13 C14 -0.4(4) . . . . no
C12 C13 C14 C15 0.4(5) . . . . no
C13 C14 C15 C16 -0.7(4) . . . . no
C14 C15 C16 C11 1.0(4) . . . . no
C18 C17 C22 C21 -0.8(4) . . . . no
C22 C17 C18 C19 -0.2(4) . . . . no
P2 C17 C22 C21 -179.6(2) . . . . no
P2 C17 C18 C19 178.5(2) . . . . no
C17 C18 C19 C20 1.6(4) . . . . no
C18 C19 C20 C21 -1.9(5) . . . . no
C19 C20 C21 C22 0.8(5) . . . . no
C20 C21 C22 C17 0.6(5) . . . . no
P3 C23 C24 C25 179.0(2) . . . . no
C24 C23 C28 C27 -0.7(4) . . . . no
C28 C23 C24 C25 -1.5(4) . . . . no
P3 C23 C28 C27 178.9(2) . . . . no
C23 C24 C25 C26 2.7(5) . . . . no
C24 C25 C26 C27 -1.6(5) . . . . no
C25 C26 C27 C28 -0.6(5) . . . . no
C26 C27 C28 C23 1.7(4) . . . . no
P3 C29 C30 C31 176.4(2) . . . . no
C30 C29 C34 C33 -1.1(4) . . . . no
C34 C29 C30 C31 1.8(4) . . . . no
P3 C29 C34 C33 -175.9(2) . . . . no
C29 C30 C31 C32 -1.4(5) . . . . no
C30 C31 C32 C33 0.2(5) . . . . no
C31 C32 C33 C34 0.5(5) . . . . no
C32 C33 C34 C29 -0.1(4) . . . . no
C40 C35 C36 C37 2.2(5) . . . . no
P4 C35 C40 C39 174.1(2) . . . . no
P4 C35 C36 C37 -173.0(3) . . . . no
C36 C35 C40 C39 -1.5(4) . . . . no
C35 C36 C37 C38 -1.1(6) . . . . no
C36 C37 C38 C39 -0.7(6) . . . . no
C37 C38 C39 C40 1.3(6) . . . . no
C38 C39 C40 C35 -0.2(5) . . . . no
P4 C41 C42 C43 177.0(2) . . . . no
P4 C41 C46 C45 -177.7(2) . . . . no
C42 C41 C46 C45 -0.3(4) . . . . no
C46 C41 C42 C43 -0.3(4) . . . . no
C41 C42 C43 C44 1.0(4) . . . . no
C42 C43 C44 C45 -1.1(4) . . . . no
C43 C44 C45 C46 0.4(4) . . . . no
C44 C45 C46 C41 0.2(4) . . . . no
C52 C47 C48 C49 0.3(4) . . . . no
P5 C47 C48 C49 174.83(19) . . . . no
C48 C47 C52 C51 0.6(4) . . . . no
P5 C47 C52 C51 -174.1(2) . . . . no
C47 C48 C49 C50 -1.7(4) . . . . no
C48 C49 C50 C51 2.1(4) . . . . no
C49 C50 C51 C52 -1.1(4) . . . . no
C50 C51 C52 C47 -0.3(4) . . . . no
P6 C53 C54 C55 179.4(2) . . . . no
C54 C53 C58 C57 0.5(4) . . . . no
C58 C53 C54 C55 0.2(4) . . . . no
P6 C53 C58 C57 -178.7(2) . . . . no
C53 C54 C55 C56 -0.4(4) . . . . no
C54 C55 C56 C57 0.0(4) . . . . no
C55 C56 C57 C58 0.7(4) . . . . no
C56 C57 C58 C53 -0.9(4) . . . . no
P6 C59 C60 C61 -175.0(3) . . . . no
C64 C59 C60 C61 0.9(5) . . . . no
P6 C59 C64 C63 175.5(3) . . . . no
C60 C59 C64 C63 -0.7(5) . . . . no
C59 C60 C61 C62 -0.2(5) . . . . no
C60 C61 C62 C63 -0.7(5) . . . . no
C61 C62 C63 C64 0.9(5) . . . . no
C62 C63 C64 C59 -0.2(5) . . . . 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)
#
C19 H19 F1 0.9300 2.4400 3.173(3) 136.00 4_555 yes
C48 H48 F2 0.9300 2.5000 3.424(4) 171.00 4_455 yes
C50 H50 Cl6 0.9300 2.8200 3.579(3) 140.00 1_455 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_1
_database_code_depnum_ccdc_archive 'CCDC 1038417'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H68 Cl2 Cu3 Mo2 O4 P8, B F4, 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C80 H72 B Cl6 Cu3 F4 Mo2 O4 P8'
_chemical_formula_iupac          ?
_chemical_formula_weight         2027.18
_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'
B B 0.0090 0.0039 ' 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'
F F 0.0727 0.0534 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   12.8855(1)
_cell_length_b                   43.5442(4)
_cell_length_c                   14.9499(1)
_cell_angle_alpha                90
_cell_angle_beta                 95.216(1)
_cell_angle_gamma                90
_cell_volume                     8353.49(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    32352
_cell_measurement_theta_min      2.9657
_cell_measurement_theta_max      73.5167
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.1711
_exptl_crystal_size_mid          0.1014
_exptl_crystal_size_min          0.0190
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4072
_exptl_absorpt_coefficient_mu    6.923
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_crystal_density_meas_temp ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_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            60821
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         73.67
_diffrn_reflns_theta_full        67.70
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             16362
# number of observed reflections (> n sig(I))
_reflns_number_gt                15012
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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)+(0.0455P)²+39.6569P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         16362
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     110
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.106

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

# 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

Mo1 Mo Uani 0.36091(2) 0.26937(1) 0.01570(2) 1.000 0.0300(1) d . . .
Mo2 Mo Uani 0.48268(3) 0.30344(1) -0.11401(2) 1.000 0.0338(1) d . . .
Cu1 Cu Uani 0.64215(4) 0.38113(1) 0.56197(4) 1.000 0.0253(1) d . . .
Cu2 Cu Uani 0.58548(4) 0.35802(1) 0.38698(3) 1.000 0.0219(1) d . . .
Cu3 Cu Uani 0.53155(4) 0.34984(1) 0.16431(3) 1.000 0.0207(1) d . . .
Cl1 Cl Uani 0.51340(6) 0.31837(2) 0.29075(5) 1.000 0.0224(2) d . . .
Cl2 Cl Uani 0.57078(6) 0.33408(2) 0.53859(6) 1.000 0.0272(2) d . . .
P1 P Uani 0.46532(8) 0.31859(2) 0.04250(6) 1.000 0.0278(3) d . . .
P2 P Uani 0.32431(9) 0.32238(2) -0.03721(7) 1.000 0.0374(3) d . . .
P3 P Uani 0.54236(7) 0.42296(2) 0.56103(6) 1.000 0.0223(2) d . . .
P4 P Uani 0.47899(6) 0.39929(2) 0.37259(5) 1.000 0.0191(2) d . . .
P5 P Uani 0.43544(6) 0.39341(2) 0.16528(5) 1.000 0.0191(2) d . . .
P6 P Uani 0.70357(6) 0.36017(2) 0.15576(6) 1.000 0.0214(2) d . . .
P7 P Uani 0.75507(6) 0.36071(2) 0.36433(6) 1.000 0.0221(2) d . . .
P8 P Uani 0.81414(6) 0.38567(2) 0.55496(6) 1.000 0.0249(2) d . . .
O1 O Uani 0.2878(3) 0.29546(10) -0.2528(2) 1.000 0.0671(13) d . . .
O2 O Uani 0.4751(4) 0.37168(8) -0.1785(2) 1.000 0.0677(13) d . . .
O3 O Uani 0.2674(3) 0.28641(7) 0.1946(2) 1.000 0.0442(10) d . . .
O4 O Uani 0.5769(2) 0.24882(7) 0.10980(19) 1.000 0.0397(9) d . . .
C1 C Uani 0.5965(4) 0.26084(10) -0.1023(3) 1.000 0.0407(14) d . . .
C2 C Uani 0.5637(4) 0.26581(9) -0.1934(3) 1.000 0.0430(14) d . . .
C3 C Uani 0.6002(4) 0.29494(10) -0.2186(3) 1.000 0.0458(14) d . . .
C4 C Uani 0.6559(4) 0.30791(11) -0.1411(3) 1.000 0.0520(16) d . . .
C5 C Uani 0.6537(4) 0.28713(11) -0.0708(3) 1.000 0.0482(14) d . . .
C6 C Uani 0.3574(4) 0.29816(11) -0.2006(3) 1.000 0.0507(14) d . . .
C7 C Uani 0.4753(4) 0.34749(10) -0.1526(3) 1.000 0.0479(14) d . . .
C8 C Uani 0.2281(3) 0.25105(11) -0.0890(3) 1.000 0.0459(12) d . . .
C9 C Uani 0.3195(4) 0.23532(10) -0.1055(3) 1.000 0.0443(12) d . . .
C10 C Uani 0.3537(4) 0.21854(9) -0.0305(3) 1.000 0.0496(15) d . . .
C11 C Uani 0.2826(4) 0.22300(10) 0.0339(3) 1.000 0.0548(16) d . . .
C12 C Uani 0.2037(4) 0.24346(12) -0.0026(3) 1.000 0.0528(16) d . . .
C13 C Uani 0.3066(3) 0.28164(9) 0.1320(2) 1.000 0.0327(11) d . . .
C14 C Uani 0.4986(3) 0.25772(9) 0.0775(3) 1.000 0.0357(11) d . . .
C15 C Uani 0.5134(3) 0.43345(8) 0.4424(2) 1.000 0.0256(9) d . . .
C16 C Uani 0.4696(3) 0.41858(7) 0.2622(2) 1.000 0.0223(9) d . . .
C17 C Uani 0.7763(3) 0.37744(7) 0.2545(2) 1.000 0.0250(9) d . . .
C18 C Uani 0.8344(3) 0.38815(8) 0.4354(2) 1.000 0.0271(10) d . . .
C19 C Uani 0.6054(3) 0.45720(8) 0.6120(2) 1.000 0.0266(9) d . . .
C20 C Uani 0.5928(3) 0.46395(10) 0.7009(3) 1.000 0.0389(12) d . . .
C21 C Uani 0.6474(4) 0.48807(11) 0.7442(3) 1.000 0.0449(12) d . . .
C22 C Uani 0.7163(3) 0.50507(9) 0.6992(3) 1.000 0.0387(11) d . . .
C23 C Uani 0.7299(3) 0.49840(9) 0.6103(3) 1.000 0.0358(11) d . . .
C24 C Uani 0.6747(3) 0.47444(8) 0.5665(3) 1.000 0.0307(10) d . . .
C25 C Uani 0.4155(3) 0.42176(8) 0.6053(2) 1.000 0.0275(10) d . . .
C26 C Uani 0.3782(3) 0.39375(9) 0.6318(3) 1.000 0.0347(11) d . . .
C27 C Uani 0.2799(4) 0.39211(12) 0.6634(4) 1.000 0.0530(16) d . . .
C28 C Uani 0.2207(4) 0.41825(13) 0.6692(4) 1.000 0.0551(16) d . . .
C29 C Uani 0.2579(3) 0.44608(11) 0.6431(3) 1.000 0.0472(14) d . . .
C30 C Uani 0.3547(3) 0.44808(9) 0.6117(3) 1.000 0.0349(11) d . . .
C31 C Uani 0.3444(3) 0.39075(8) 0.3933(2) 1.000 0.0222(9) d . . .
C32 C Uani 0.3190(3) 0.36060(8) 0.4107(3) 1.000 0.0286(10) d . . .
C33 C Uani 0.2176(3) 0.35294(10) 0.4237(3) 1.000 0.0387(11) d . . .
C34 C Uani 0.1421(3) 0.37533(11) 0.4195(3) 1.000 0.0427(13) d . . .
C35 C Uani 0.1663(3) 0.40544(10) 0.4024(3) 1.000 0.0416(11) d . . .
C36 C Uani 0.2682(3) 0.41329(9) 0.3894(3) 1.000 0.0319(11) d . . .
C37 C Uani 0.2940(3) 0.39000(8) 0.1635(2) 1.000 0.0239(9) d . . .
C38 C Uani 0.2519(3) 0.36156(9) 0.1806(3) 1.000 0.0306(11) d . . .
C39 C Uani 0.1449(3) 0.35834(11) 0.1808(3) 1.000 0.0428(14) d . . .
C40 C Uani 0.0802(3) 0.38340(12) 0.1645(3) 1.000 0.0474(15) d . . .
C41 C Uani 0.1215(3) 0.41189(11) 0.1478(3) 1.000 0.0428(14) d . . .
C42 C Uani 0.2289(3) 0.41515(9) 0.1468(3) 1.000 0.0323(11) d . . .
C43 C Uani 0.4500(3) 0.41930(7) 0.0710(2) 1.000 0.0241(9) d . . .
C44 C Uani 0.5228(3) 0.44319(8) 0.0749(3) 1.000 0.0311(11) d . . .
C45 C Uani 0.5315(3) 0.46171(9) 0.0013(3) 1.000 0.0384(11) d . . .
C46 C Uani 0.4696(4) 0.45679(10) -0.0775(3) 1.000 0.0421(14) d . . .
C47 C Uani 0.4005(4) 0.43268(10) -0.0837(3) 1.000 0.0395(11) d . . .
C48 C Uani 0.3908(3) 0.41373(8) -0.0104(2) 1.000 0.0313(11) d . . .
C49 C Uani 0.7313(3) 0.38727(8) 0.0670(3) 1.000 0.0286(10) d . . .
C50 C Uani 0.8036(3) 0.41073(9) 0.0786(3) 1.000 0.0386(13) d . . .
C51 C Uani 0.8198(4) 0.42992(10) 0.0066(4) 1.000 0.0483(14) d . . .
C52 C Uani 0.7638(4) 0.42607(10) -0.0757(3) 1.000 0.0495(16) d . . .
C53 C Uani 0.6904(4) 0.40280(10) -0.0870(3) 1.000 0.0510(14) d . . .
C54 C Uani 0.6743(4) 0.38357(9) -0.0160(3) 1.000 0.0401(13) d . . .
C55 C Uani 0.7828(3) 0.32671(8) 0.1337(2) 1.000 0.0265(10) d . . .
C56 C Uani 0.8706(3) 0.32830(9) 0.0862(3) 1.000 0.0389(11) d . . .
C57 C Uani 0.9291(4) 0.30218(11) 0.0747(4) 1.000 0.0489(14) d . . .
C58 C Uani 0.9005(4) 0.27447(10) 0.1105(3) 1.000 0.0490(14) d . . .
C59 C Uani 0.8130(3) 0.27268(9) 0.1569(3) 1.000 0.0418(13) d . . .
C60 C Uani 0.7536(3) 0.29871(8) 0.1688(3) 1.000 0.0302(10) d . . .
C61 C Uani 0.8333(3) 0.32548(8) 0.3710(2) 1.000 0.0262(10) d . . .
C62 C Uani 0.9315(3) 0.32380(9) 0.3407(3) 1.000 0.0328(11) d . . .
C63 C Uani 0.9875(3) 0.29671(10) 0.3466(3) 1.000 0.0397(13) d . . .
C64 C Uani 0.9448(3) 0.27098(10) 0.3835(4) 1.000 0.0450(14) d . . .
C65 C Uani 0.8481(3) 0.27243(10) 0.4139(4) 1.000 0.0519(16) d . . .
C66 C Uani 0.7916(3) 0.29965(9) 0.4085(3) 1.000 0.0394(13) d . . .
C67 C Uani 0.8963(3) 0.35423(9) 0.6018(3) 1.000 0.0324(11) d . . .
C68 C Uani 1.0032(3) 0.35478(12) 0.6029(3) 1.000 0.0480(16) d . . .
C69 C Uani 1.0629(4) 0.33046(13) 0.6386(4) 1.000 0.0594(16) d . . .
C70 C Uani 1.0173(4) 0.30633(11) 0.6770(4) 1.000 0.0696(18) d . . .
C71 C Uani 0.9109(5) 0.30605(12) 0.6816(5) 1.000 0.084(2) d . . .
C72 C Uani 0.8506(4) 0.32976(11) 0.6422(4) 1.000 0.0630(19) d . . .
C73 C Uani 0.8821(3) 0.41954(8) 0.6025(2) 1.000 0.0277(10) d . . .
C74 C Uani 0.9363(3) 0.44005(9) 0.5529(3) 1.000 0.0313(11) d . . .
C75 C Uani 0.9871(3) 0.46516(9) 0.5943(3) 1.000 0.0353(11) d . . .
C76 C Uani 0.9845(3) 0.46986(9) 0.6854(3) 1.000 0.0363(11) d . . .
C77 C Uani 0.9303(4) 0.44984(11) 0.7342(3) 1.000 0.0472(14) d . . .
C78 C Uani 0.8789(3) 0.42476(10) 0.6936(3) 1.000 0.0415(12) d . . .
F1 F Uani 0.7095(3) 0.44612(10) 0.3119(4) 0.670 0.0649(19) d DP A 1
F2 F Uani 0.8823(3) 0.44445(9) 0.2979(3) 0.670 0.0547(13) d DP A 1
F3 F Uani 0.8167(4) 0.48091(9) 0.3831(3) 0.670 0.0536(14) d DP A 1
F4 F Uani 0.7844(4) 0.48285(10) 0.2336(3) 0.670 0.0712(18) d DP A 1
B1 B Uani 0.7975(5) 0.46390(13) 0.3067(4) 0.670 0.0373(19) d DP A 1
F5 F Uiso 0.8086(10) 0.4831(3) 0.3719(7) 0.330 0.098(6) d DP B 2
F6 F Uiso 0.7056(6) 0.44439(18) 0.3196(6) 0.330 0.036(2) d DP B 2
F7 F Uiso 0.8517(7) 0.4555(3) 0.2544(7) 0.330 0.092(4) d DP B 2
F8 F Uiso 0.7150(8) 0.4876(2) 0.2382(7) 0.330 0.097(4) d DP B 2
B2 B Uiso 0.7699(9) 0.4677(3) 0.2957(8) 0.330 0.083(9) d DP B 2
Cl3 Cl Uani 0.7875(5) 0.50875(10) -0.0508(3) 0.500 0.1324(19) d DP . -1
Cl4 Cl Uani 0.9719(2) 0.50532(9) 0.0660(2) 0.500 0.0899(11) d DP . -1
C901 C Uani 0.8373(9) 0.5146(4) 0.0616(8) 0.500 0.079(5) d DP . -1
Cl5 Cl Uani 0.1198(3) 0.44415(11) 0.9158(2) 0.500 0.0955(16) d DP . 2
Cl6 Cl Uani 0.2265(2) 0.48958(7) 1.0358(3) 0.500 0.0611(12) d DP . 2
C902 C Uani 0.1828(14) 0.4797(3) 0.9240(9) 0.500 0.118(7) d DP . 2
Cl7 Cl Uani -0.0305(4) 0.35273(14) 0.8760(3) 0.490 0.134(2) d DP . -1
Cl8 Cl Uani 0.1336(3) 0.39636(12) 0.8695(4) 0.490 0.145(2) d DP . -1
C903 C Uiso 0.1032(7) 0.3584(2) 0.9002(7) 0.490 0.0465(17) d DP . -1
Cl9 Cl Uani 0.0652(11) 0.3162(3) 0.8954(11) 0.230 0.180(8) d DP . 2
Cl10 Cl Uani -0.1130(5) 0.3522(2) 0.8528(5) 0.230 0.093(3) d DP . 2
C904 C Uiso 0.0252(11) 0.3538(3) 0.8644(15) 0.230 0.0465(17) d DP . 2
Cl11 Cl Uani 0.1534(9) 0.3694(3) 0.8516(9) 0.280 0.250(5) d DP . 3
Cl12 Cl Uani -0.0476(8) 0.3752(3) 0.8980(11) 0.280 0.250(5) d DP . 3
C905 C Uiso 0.0747(9) 0.3758(4) 0.9376(9) 0.280 0.0465(17) d DP . 3
H1 H Uiso 0.58310 0.24350 -0.06880 1.000 0.0490 c R . .
H2 H Uiso 0.52470 0.25220 -0.23080 1.000 0.0520 c R . .
H3 H Uiso 0.58970 0.30390 -0.27510 1.000 0.0550 c R . .
H4 H Uiso 0.68830 0.32700 -0.13810 1.000 0.0620 c R . .
H5 H Uiso 0.68460 0.29000 -0.01270 1.000 0.0580 c R . .
H8 H Uiso 0.19040 0.26420 -0.12870 1.000 0.0550 c R . .
H9 H Uiso 0.35180 0.23610 -0.15860 1.000 0.0530 c R . .
H10 H Uiso 0.41330 0.20640 -0.02380 1.000 0.0590 c R . .
H11 H Uiso 0.28630 0.21410 0.09070 1.000 0.0660 c R . .
H12 H Uiso 0.14680 0.25040 0.02560 1.000 0.0630 c R . .
H15A H Uiso 0.57380 0.44340 0.42100 1.000 0.0310 c R . .
H15B H Uiso 0.45600 0.44790 0.43680 1.000 0.0310 c R . .
H16A H Uiso 0.41770 0.43470 0.26230 1.000 0.0270 c R . .
H16B H Uiso 0.53600 0.42830 0.25450 1.000 0.0270 c R . .
H17A H Uiso 0.75860 0.39910 0.25590 1.000 0.0300 c R . .
H17B H Uiso 0.85000 0.37610 0.24660 1.000 0.0300 c R . .
H18A H Uiso 0.90750 0.38450 0.42830 1.000 0.0320 c R . .
H18B H Uiso 0.81800 0.40880 0.41450 1.000 0.0320 c R . .
H20 H Uiso 0.54740 0.45230 0.73190 1.000 0.0470 c R . .
H21 H Uiso 0.63750 0.49270 0.80350 1.000 0.0540 c R . .
H22 H Uiso 0.75360 0.52100 0.72830 1.000 0.0460 c R . .
H23 H Uiso 0.77610 0.51000 0.57980 1.000 0.0430 c R . .
H24 H Uiso 0.68410 0.47000 0.50700 1.000 0.0370 c R . .
H26 H Uiso 0.41840 0.37610 0.62860 1.000 0.0420 c R . .
H27 H Uiso 0.25420 0.37330 0.68060 1.000 0.0640 c R . .
H28 H Uiso 0.15540 0.41700 0.69080 1.000 0.0660 c R . .
H29 H Uiso 0.21750 0.46370 0.64670 1.000 0.0560 c R . .
H30 H Uiso 0.37980 0.46700 0.59470 1.000 0.0420 c R . .
H32 H Uiso 0.37030 0.34550 0.41370 1.000 0.0340 c R . .
H33 H Uiso 0.20030 0.33270 0.43520 1.000 0.0460 c R . .
H34 H Uiso 0.07380 0.37010 0.42830 1.000 0.0510 c R . .
H35 H Uiso 0.11470 0.42040 0.39960 1.000 0.0500 c R . .
H36 H Uiso 0.28530 0.43360 0.37810 1.000 0.0380 c R . .
H38 H Uiso 0.29530 0.34470 0.19180 1.000 0.0370 c R . .
H39 H Uiso 0.11650 0.33920 0.19190 1.000 0.0520 c R . .
H40 H Uiso 0.00850 0.38110 0.16470 1.000 0.0570 c R . .
H41 H Uiso 0.07790 0.42880 0.13740 1.000 0.0510 c R . .
H42 H Uiso 0.25710 0.43420 0.13490 1.000 0.0390 c R . .
H44 H Uiso 0.56560 0.44660 0.12750 1.000 0.0370 c R . .
H45 H Uiso 0.57970 0.47770 0.00480 1.000 0.0460 c R . .
H46 H Uiso 0.47460 0.46980 -0.12640 1.000 0.0500 c R . .
H47 H Uiso 0.36000 0.42910 -0.13740 1.000 0.0470 c R . .
H48 H Uiso 0.34480 0.39720 -0.01550 1.000 0.0370 c R . .
H50 H Uiso 0.84110 0.41370 0.13400 1.000 0.0460 c R . .
H51 H Uiso 0.86910 0.44550 0.01420 1.000 0.0580 c R . .
H52 H Uiso 0.77530 0.43900 -0.12340 1.000 0.0600 c R . .
H53 H Uiso 0.65200 0.40010 -0.14220 1.000 0.0610 c R . .
H54 H Uiso 0.62490 0.36800 -0.02370 1.000 0.0480 c R . .
H56 H Uiso 0.89000 0.34690 0.06230 1.000 0.0470 c R . .
H57 H Uiso 0.98760 0.30320 0.04270 1.000 0.0590 c R . .
H58 H Uiso 0.94040 0.25700 0.10330 1.000 0.0590 c R . .
H59 H Uiso 0.79370 0.25400 0.18040 1.000 0.0500 c R . .
H60 H Uiso 0.69450 0.29750 0.19990 1.000 0.0360 c R . .
H62 H Uiso 0.96010 0.34110 0.31610 1.000 0.0390 c R . .
H63 H Uiso 1.05340 0.29580 0.32590 1.000 0.0480 c R . .
H64 H Uiso 0.98200 0.25270 0.38750 1.000 0.0540 c R . .
H65 H Uiso 0.81990 0.25500 0.43850 1.000 0.0630 c R . .
H66 H Uiso 0.72610 0.30050 0.42990 1.000 0.0470 c R . .
H68 H Uiso 1.03580 0.37160 0.57940 1.000 0.0570 c R . .
H69 H Uiso 1.13480 0.33070 0.63630 1.000 0.0710 c R . .
H70 H Uiso 1.05770 0.29000 0.70020 1.000 0.0830 c R . .
H71 H Uiso 0.87980 0.29010 0.71090 1.000 0.1010 c R . .
H72 H Uiso 0.77850 0.32910 0.64300 1.000 0.0760 c R . .
H74 H Uiso 0.93860 0.43700 0.49150 1.000 0.0370 c R . .
H75 H Uiso 1.02290 0.47880 0.56050 1.000 0.0420 c R . .
H76 H Uiso 1.01930 0.48650 0.71340 1.000 0.0440 c R . .
H77 H Uiso 0.92780 0.45310 0.79550 1.000 0.0560 c R . .
H78 H Uiso 0.84220 0.41140 0.72770 1.000 0.0500 c R . .
H90A H Uiso 0.80210 0.50140 0.10160 0.500 0.0950 c RP . -1
H90B H Uiso 0.82790 0.53580 0.07920 0.500 0.0950 c RP . -1
H90C H Uiso 0.13530 0.49550 0.89920 0.500 0.1410 c RP . 2
H90D H Uiso 0.24200 0.47930 0.88840 0.500 0.1410 c RP . 2
H90E H Uiso 0.14170 0.34380 0.86680 0.490 0.0560 c RP . -1
H90F H Uiso 0.12250 0.35520 0.96380 0.490 0.0560 c RP . -1
H90G H Uiso 0.05170 0.35970 0.80820 0.230 0.0560 c RP . 2
H90H H Uiso 0.04980 0.36840 0.91050 0.230 0.0560 c RP . 2
H90I H Uiso 0.08730 0.36000 0.98310 0.280 0.0560 c RP . 3
H90J H Uiso 0.09130 0.39550 0.96530 0.280 0.0560 c RP . 3


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

# 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
Mo1 P1 2.5430(10) . . yes
Mo1 P2 2.4717(9) . . yes
Mo1 C8 2.351(4) . . yes
Mo1 C9 2.364(4) . . yes
Mo1 C10 2.318(4) . . yes
Mo1 C11 2.284(5) . . yes
Mo1 C12 2.313(5) . . yes
Mo1 C13 2.005(3) . . yes
Mo1 C14 1.990(4) . . yes
Mo2 P1 2.4607(9) . . yes
Mo2 P2 2.5669(12) . . yes
Mo2 C1 2.361(5) . . yes
Mo2 C2 2.326(4) . . yes
Mo2 C3 2.303(5) . . yes
Mo2 C4 2.313(5) . . yes
Mo2 C5 2.349(5) . . yes
Mo2 C6 1.989(5) . . yes
Mo2 C7 2.003(4) . . yes
Cu1 Cl2 2.2598(9) . . yes
Cu1 P3 2.2291(10) . . yes
Cu1 P8 2.2369(9) . . yes
Cu2 Cl1 2.3814(9) . . yes
Cu2 Cl2 2.5176(10) . . yes
Cu2 P4 2.2593(9) . . yes
Cu2 P7 2.2446(9) . . yes
Cu3 Cl1 2.3635(9) . . yes
Cu3 P1 2.3692(10) . . yes
Cu3 P5 2.2666(9) . . yes
Cu3 P6 2.2767(9) . . yes
Cl3 C901 1.762(13) . . yes
Cl4 C901 1.776(12) . . yes
Cl5 C902 1.747(15) . . yes
Cl6 C902 1.768(14) . . yes
Cl7 C903 1.745(10) . . yes
Cl8 C903 1.769(10) . . yes
Cl9 C904 1.766(19) . . yes
Cl10 C904 1.775(16) . . yes
Cl11 C905 1.731(18) . . yes
Cl12 C905 1.633(16) . . yes
P1 P2 2.0869(15) . . yes
P3 C15 1.837(3) . . yes
P3 C25 1.819(4) . . yes
P3 C19 1.831(4) . . yes
P4 C15 1.848(3) . . yes
P4 C31 1.827(4) . . yes
P4 C16 1.846(3) . . yes
P5 C16 1.838(3) . . yes
P5 C37 1.826(4) . . yes
P5 C43 1.828(3) . . yes
P6 C55 1.826(4) . . yes
P6 C49 1.835(4) . . yes
P6 C17 1.836(3) . . yes
P7 C17 1.839(3) . . yes
P7 C61 1.833(4) . . yes
P7 C18 1.845(4) . . yes
P8 C73 1.826(4) . . yes
P8 C18 1.833(3) . . yes
P8 C67 1.831(4) . . yes
F1 B1 1.381(7) . . yes
F2 B1 1.398(7) . . yes
F3 B1 1.365(7) . . yes
F4 B1 1.368(7) . . yes
F5 B2 1.376(17) . . yes
F6 B2 1.378(15) . . yes
F7 B2 1.376(16) . . yes
F8 B2 1.371(16) . . yes
O1 C6 1.140(6) . . yes
O2 C7 1.122(6) . . yes
O3 C13 1.123(5) . . yes
O4 C14 1.146(5) . . yes
C1 C5 1.419(7) . . no
C1 C2 1.406(6) . . no
C2 C3 1.416(6) . . no
C3 C4 1.423(7) . . no
C4 C5 1.389(7) . . no
C8 C12 1.397(6) . . no
C8 C9 1.404(6) . . no
C9 C10 1.377(6) . . no
C10 C11 1.402(7) . . no
C11 C12 1.423(7) . . no
C19 C24 1.391(5) . . no
C19 C20 1.385(5) . . no
C20 C21 1.391(6) . . no
C21 C22 1.377(6) . . no
C22 C23 1.387(6) . . no
C23 C24 1.392(6) . . no
C25 C26 1.382(5) . . no
C25 C30 1.396(5) . . no
C26 C27 1.393(7) . . no
C27 C28 1.377(8) . . no
C28 C29 1.373(7) . . no
C29 C30 1.375(6) . . no
C31 C36 1.386(5) . . no
C31 C32 1.383(5) . . no
C32 C33 1.379(6) . . no
C33 C34 1.375(6) . . no
C34 C35 1.377(6) . . no
C35 C36 1.388(6) . . no
C37 C42 1.388(5) . . no
C37 C38 1.385(5) . . no
C38 C39 1.386(6) . . no
C39 C40 1.381(7) . . no
C40 C41 1.382(7) . . no
C41 C42 1.393(6) . . no
C43 C48 1.397(5) . . no
C43 C44 1.398(5) . . no
C44 C45 1.377(6) . . no
C45 C46 1.378(6) . . no
C46 C47 1.374(7) . . no
C47 C48 1.387(5) . . no
C49 C54 1.393(6) . . no
C49 C50 1.383(5) . . no
C50 C51 1.393(7) . . no
C51 C52 1.379(7) . . no
C52 C53 1.386(7) . . no
C53 C54 1.382(6) . . no
C55 C56 1.391(5) . . no
C55 C60 1.393(5) . . no
C56 C57 1.384(6) . . no
C57 C58 1.384(7) . . no
C58 C59 1.379(6) . . no
C59 C60 1.388(5) . . no
C61 C62 1.384(5) . . no
C61 C66 1.387(5) . . no
C62 C63 1.381(6) . . no
C63 C64 1.385(6) . . no
C64 C65 1.366(6) . . no
C65 C66 1.390(6) . . no
C67 C68 1.376(5) . . no
C67 C72 1.383(7) . . no
C68 C69 1.387(7) . . no
C69 C70 1.357(8) . . no
C70 C71 1.379(8) . . no
C71 C72 1.391(8) . . no
C73 C78 1.385(5) . . no
C73 C74 1.389(5) . . no
C74 C75 1.391(6) . . no
C75 C76 1.381(6) . . no
C76 C77 1.368(6) . . no
C77 C78 1.388(6) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C15 H15A 0.9700 . . no
C15 H15B 0.9700 . . no
C16 H16B 0.9700 . . no
C16 H16A 0.9700 . . no
C17 H17A 0.9700 . . no
C17 H17B 0.9700 . . no
C18 H18B 0.9700 . . no
C18 H18A 0.9700 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C26 H26 0.9300 . . no
C27 H27 0.9300 . . no
C28 H28 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C32 H32 0.9300 . . no
C33 H33 0.9300 . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
C36 H36 0.9300 . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C41 H41 0.9300 . . no
C42 H42 0.9300 . . no
C44 H44 0.9300 . . no
C45 H45 0.9300 . . no
C46 H46 0.9300 . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no
C50 H50 0.9300 . . no
C51 H51 0.9300 . . no
C52 H52 0.9300 . . no
C53 H53 0.9300 . . no
C54 H54 0.9300 . . no
C56 H56 0.9300 . . no
C57 H57 0.9300 . . no
C58 H58 0.9300 . . no
C59 H59 0.9300 . . no
C60 H60 0.9300 . . no
C62 H62 0.9300 . . no
C63 H63 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65 0.9300 . . no
C66 H66 0.9300 . . no
C68 H68 0.9300 . . no
C69 H69 0.9300 . . no
C70 H70 0.9300 . . no
C71 H71 0.9300 . . no
C72 H72 0.9300 . . no
C74 H74 0.9300 . . no
C75 H75 0.9300 . . no
C76 H76 0.9300 . . no
C77 H77 0.9300 . . no
C78 H78 0.9300 . . no
C901 H90A 0.9700 . . no
C901 H90B 0.9700 . . no
C902 H90D 0.9700 . . no
C902 H90C 0.9700 . . no
C903 H90F 0.9700 . . no
C903 H90E 0.9700 . . no
C904 H90H 0.9700 . . no
C904 H90G 0.9700 . . no
C905 H90I 0.9700 . . no
C905 H90J 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
P1 Mo1 P2 49.16(3) . . . yes
P1 Mo1 C8 137.18(12) . . . yes
P1 Mo1 C9 136.77(12) . . . yes
P1 Mo1 C10 149.10(13) . . . yes
P1 Mo1 C11 163.59(12) . . . yes
P1 Mo1 C12 151.02(13) . . . yes
P1 Mo1 C13 81.95(11) . . . yes
P1 Mo1 C14 72.85(12) . . . yes
P2 Mo1 C8 89.86(12) . . . yes
P2 Mo1 C9 108.49(11) . . . yes
P2 Mo1 C10 142.67(11) . . . yes
P2 Mo1 C11 142.19(13) . . . yes
P2 Mo1 C12 106.14(13) . . . yes
P2 Mo1 C13 87.54(11) . . . yes
P2 Mo1 C14 121.51(12) . . . yes
C8 Mo1 C9 34.63(16) . . . yes
C8 Mo1 C10 58.04(17) . . . yes
C8 Mo1 C11 58.46(16) . . . yes
C8 Mo1 C12 34.83(15) . . . yes
C8 Mo1 C13 112.18(15) . . . yes
C8 Mo1 C14 141.90(16) . . . yes
C9 Mo1 C10 34.18(15) . . . yes
C9 Mo1 C11 57.71(16) . . . yes
C9 Mo1 C12 57.95(17) . . . yes
C9 Mo1 C13 139.42(16) . . . yes
C9 Mo1 C14 109.00(17) . . . yes
C10 Mo1 C11 35.45(17) . . . yes
C10 Mo1 C12 59.21(18) . . . yes
C10 Mo1 C13 120.35(16) . . . yes
C10 Mo1 C14 84.55(17) . . . yes
C11 Mo1 C12 36.05(18) . . . yes
C11 Mo1 C13 86.53(16) . . . yes
C11 Mo1 C14 95.99(17) . . . yes
C12 Mo1 C13 82.05(16) . . . yes
C12 Mo1 C14 131.67(17) . . . yes
C13 Mo1 C14 91.84(16) . . . yes
P1 Mo2 P2 48.99(3) . . . yes
P1 Mo2 C1 104.46(11) . . . yes
P1 Mo2 C2 139.29(11) . . . yes
P1 Mo2 C3 144.17(12) . . . yes
P1 Mo2 C4 108.46(12) . . . yes
P1 Mo2 C5 89.06(11) . . . yes
P1 Mo2 C6 120.76(14) . . . yes
P1 Mo2 C7 90.63(13) . . . yes
P2 Mo2 C1 137.13(12) . . . yes
P2 Mo2 C2 150.08(12) . . . yes
P2 Mo2 C3 162.50(12) . . . yes
P2 Mo2 C4 150.51(12) . . . yes
P2 Mo2 C5 137.57(11) . . . yes
P2 Mo2 C6 72.36(14) . . . yes
P2 Mo2 C7 78.59(14) . . . yes
C1 Mo2 C2 34.89(16) . . . yes
C1 Mo2 C3 58.79(16) . . . yes
C1 Mo2 C4 58.42(17) . . . yes
C1 Mo2 C5 35.05(17) . . . yes
C1 Mo2 C6 114.80(18) . . . yes
C1 Mo2 C7 141.87(19) . . . yes
C2 Mo2 C3 35.61(15) . . . yes
C2 Mo2 C4 58.99(17) . . . yes
C2 Mo2 C5 58.26(16) . . . yes
C2 Mo2 C6 87.81(18) . . . yes
C2 Mo2 C7 122.65(17) . . . yes
C3 Mo2 C4 35.91(16) . . . yes
C3 Mo2 C5 58.66(16) . . . yes
C3 Mo2 C6 94.84(18) . . . yes
C3 Mo2 C7 88.58(18) . . . yes
C4 Mo2 C5 34.66(16) . . . yes
C4 Mo2 C6 129.42(18) . . . yes
C4 Mo2 C7 83.70(19) . . . yes
C5 Mo2 C6 146.07(18) . . . yes
C5 Mo2 C7 112.80(19) . . . yes
C6 Mo2 C7 84.8(2) . . . yes
Cl2 Cu1 P3 120.90(4) . . . yes
Cl2 Cu1 P8 117.64(4) . . . yes
P3 Cu1 P8 120.06(4) . . . yes
Cl1 Cu2 Cl2 100.75(3) . . . yes
Cl1 Cu2 P4 108.61(3) . . . yes
Cl1 Cu2 P7 106.16(3) . . . yes
Cl2 Cu2 P4 108.68(3) . . . yes
Cl2 Cu2 P7 108.14(3) . . . yes
P4 Cu2 P7 122.36(4) . . . yes
Cl1 Cu3 P1 103.11(3) . . . yes
Cl1 Cu3 P5 112.73(3) . . . yes
Cl1 Cu3 P6 109.09(3) . . . yes
P1 Cu3 P5 109.08(4) . . . yes
P1 Cu3 P6 110.78(4) . . . yes
P5 Cu3 P6 111.73(3) . . . yes
Cu2 Cl1 Cu3 90.07(3) . . . yes
Cu1 Cl2 Cu2 72.60(3) . . . yes
Mo1 P1 Mo2 73.54(3) . . . yes
Mo1 P1 Cu3 138.90(4) . . . yes
Mo1 P1 P2 63.64(4) . . . yes
Mo2 P1 Cu3 145.82(5) . . . yes
Mo2 P1 P2 68.16(4) . . . yes
Cu3 P1 P2 128.87(5) . . . yes
Mo1 P2 Mo2 72.95(3) . . . yes
Mo1 P2 P1 67.20(4) . . . yes
Mo2 P2 P1 62.85(4) . . . yes
Cu1 P3 C15 106.01(12) . . . yes
Cu1 P3 C19 115.41(13) . . . yes
Cu1 P3 C25 120.74(12) . . . yes
C15 P3 C19 104.06(15) . . . yes
C15 P3 C25 104.36(16) . . . yes
C19 P3 C25 104.56(16) . . . yes
Cu2 P4 C15 118.30(12) . . . yes
Cu2 P4 C16 115.91(11) . . . yes
Cu2 P4 C31 113.55(12) . . . yes
C15 P4 C16 97.56(14) . . . yes
C15 P4 C31 104.53(16) . . . yes
C16 P4 C31 104.95(16) . . . yes
Cu3 P5 C16 114.35(11) . . . yes
Cu3 P5 C37 118.48(12) . . . yes
Cu3 P5 C43 114.64(11) . . . yes
C16 P5 C37 103.13(16) . . . yes
C16 P5 C43 101.90(14) . . . yes
C37 P5 C43 102.19(16) . . . yes
Cu3 P6 C17 117.66(12) . . . yes
Cu3 P6 C49 114.98(13) . . . yes
Cu3 P6 C55 114.56(12) . . . yes
C17 P6 C49 101.49(16) . . . yes
C17 P6 C55 102.66(16) . . . yes
C49 P6 C55 103.51(16) . . . yes
Cu2 P7 C17 112.41(13) . . . yes
Cu2 P7 C18 116.29(12) . . . yes
Cu2 P7 C61 119.09(12) . . . yes
C17 P7 C18 97.94(15) . . . yes
C17 P7 C61 104.73(15) . . . yes
C18 P7 C61 103.74(16) . . . yes
Cu1 P8 C18 106.29(13) . . . yes
Cu1 P8 C67 117.19(13) . . . yes
Cu1 P8 C73 119.69(13) . . . yes
C18 P8 C67 106.76(18) . . . yes
C18 P8 C73 103.07(15) . . . yes
C67 P8 C73 102.41(17) . . . yes
Mo2 C1 C2 71.2(3) . . . yes
Mo2 C1 C5 72.0(3) . . . yes
C2 C1 C5 107.4(4) . . . no
Mo2 C2 C1 73.9(3) . . . yes
Mo2 C2 C3 71.3(3) . . . yes
C1 C2 C3 108.5(4) . . . no
Mo2 C3 C2 73.1(3) . . . yes
Mo2 C3 C4 72.4(3) . . . yes
C2 C3 C4 107.1(4) . . . no
Mo2 C4 C3 71.7(3) . . . yes
Mo2 C4 C5 74.1(3) . . . yes
C3 C4 C5 108.3(4) . . . no
Mo2 C5 C1 72.9(3) . . . yes
Mo2 C5 C4 71.2(3) . . . yes
C1 C5 C4 108.7(4) . . . no
Mo2 C6 O1 177.4(4) . . . yes
Mo2 C7 O2 175.5(4) . . . yes
Mo1 C8 C9 73.2(3) . . . yes
Mo1 C8 C12 71.1(3) . . . yes
C9 C8 C12 108.1(4) . . . no
Mo1 C9 C8 72.2(3) . . . yes
Mo1 C9 C10 71.1(2) . . . yes
C8 C9 C10 109.1(4) . . . no
Mo1 C10 C9 74.8(2) . . . yes
Mo1 C10 C11 71.0(2) . . . yes
C9 C10 C11 107.8(4) . . . no
Mo1 C11 C10 73.6(3) . . . yes
Mo1 C11 C12 73.1(3) . . . yes
C10 C11 C12 108.2(4) . . . no
Mo1 C12 C8 74.1(3) . . . yes
Mo1 C12 C11 70.9(3) . . . yes
C8 C12 C11 106.9(4) . . . no
Mo1 C13 O3 172.5(4) . . . yes
Mo1 C14 O4 174.6(4) . . . yes
P3 C15 P4 111.25(18) . . . yes
P4 C16 P5 115.15(16) . . . yes
P6 C17 P7 116.68(18) . . . yes
P7 C18 P8 113.76(19) . . . yes
P3 C19 C20 119.1(3) . . . yes
P3 C19 C24 121.1(3) . . . yes
C20 C19 C24 119.4(3) . . . no
C19 C20 C21 120.6(4) . . . no
C20 C21 C22 120.0(4) . . . no
C21 C22 C23 119.9(4) . . . no
C22 C23 C24 120.3(4) . . . no
C19 C24 C23 119.9(4) . . . no
P3 C25 C26 118.5(3) . . . yes
P3 C25 C30 122.0(3) . . . yes
C26 C25 C30 119.5(4) . . . no
C25 C26 C27 119.5(4) . . . no
C26 C27 C28 120.3(5) . . . no
C27 C28 C29 120.1(5) . . . no
C28 C29 C30 120.3(4) . . . no
C25 C30 C29 120.2(4) . . . no
P4 C31 C32 118.0(3) . . . yes
P4 C31 C36 121.9(3) . . . yes
C32 C31 C36 120.1(4) . . . no
C31 C32 C33 120.0(4) . . . no
C32 C33 C34 119.8(4) . . . no
C33 C34 C35 120.8(4) . . . no
C34 C35 C36 119.6(4) . . . no
C31 C36 C35 119.7(4) . . . no
P5 C37 C38 118.5(3) . . . yes
P5 C37 C42 121.6(3) . . . yes
C38 C37 C42 119.9(4) . . . no
C37 C38 C39 119.8(4) . . . no
C38 C39 C40 120.3(4) . . . no
C39 C40 C41 120.3(4) . . . no
C40 C41 C42 119.5(4) . . . no
C37 C42 C41 120.2(4) . . . no
P5 C43 C44 122.8(3) . . . yes
P5 C43 C48 118.6(3) . . . yes
C44 C43 C48 118.5(3) . . . no
C43 C44 C45 120.4(4) . . . no
C44 C45 C46 120.6(4) . . . no
C45 C46 C47 119.8(4) . . . no
C46 C47 C48 120.4(4) . . . no
C43 C48 C47 120.2(4) . . . no
P6 C49 C50 123.9(3) . . . yes
P6 C49 C54 116.6(3) . . . yes
C50 C49 C54 119.5(4) . . . no
C49 C50 C51 119.5(4) . . . no
C50 C51 C52 120.9(4) . . . no
C51 C52 C53 119.6(4) . . . no
C52 C53 C54 119.9(4) . . . no
C49 C54 C53 120.7(4) . . . no
P6 C55 C56 123.1(3) . . . yes
P6 C55 C60 117.1(3) . . . yes
C56 C55 C60 119.7(3) . . . no
C55 C56 C57 120.0(4) . . . no
C56 C57 C58 120.1(5) . . . no
C57 C58 C59 120.2(4) . . . no
C58 C59 C60 120.3(4) . . . no
C55 C60 C59 119.7(4) . . . no
P7 C61 C62 122.7(3) . . . yes
P7 C61 C66 118.0(3) . . . yes
C62 C61 C66 119.3(3) . . . no
C61 C62 C63 120.8(4) . . . no
C62 C63 C64 119.5(4) . . . no
C63 C64 C65 120.2(4) . . . no
C64 C65 C66 120.6(4) . . . no
C61 C66 C65 119.7(4) . . . no
P8 C67 C68 122.3(3) . . . yes
P8 C67 C72 119.3(3) . . . yes
C68 C67 C72 118.3(4) . . . no
C67 C68 C69 120.7(4) . . . no
C68 C69 C70 120.5(5) . . . no
C69 C70 C71 119.9(5) . . . no
C70 C71 C72 119.5(5) . . . no
C67 C72 C71 120.9(5) . . . no
P8 C73 C74 123.9(3) . . . yes
P8 C73 C78 117.3(3) . . . yes
C74 C73 C78 118.7(3) . . . no
C73 C74 C75 120.5(4) . . . no
C74 C75 C76 120.2(4) . . . no
C75 C76 C77 119.4(4) . . . no
C76 C77 C78 121.0(4) . . . no
C73 C78 C77 120.2(4) . . . no
Mo2 C1 H1 122.00 . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mo2 C2 H2 121.00 . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mo2 C3 H3 120.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mo2 C4 H4 120.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mo2 C5 H5 122.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mo1 C8 H8 122.00 . . . no
C9 C8 H8 126.00 . . . no
C12 C8 H8 126.00 . . . no
Mo1 C9 H9 123.00 . . . no
C8 C9 H9 125.00 . . . no
C10 C9 H9 125.00 . . . no
Mo1 C10 H10 120.00 . . . no
C9 C10 H10 126.00 . . . no
C11 C10 H10 126.00 . . . no
Mo1 C11 H11 119.00 . . . no
C10 C11 H11 126.00 . . . no
C12 C11 H11 126.00 . . . no
Mo1 C12 H12 120.00 . . . no
C8 C12 H12 127.00 . . . no
C11 C12 H12 127.00 . . . no
P3 C15 H15A 109.00 . . . no
P3 C15 H15B 109.00 . . . no
P4 C15 H15A 109.00 . . . no
P4 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
P4 C16 H16A 108.00 . . . no
P4 C16 H16B 109.00 . . . no
P5 C16 H16A 108.00 . . . no
P5 C16 H16B 108.00 . . . no
H16A C16 H16B 107.00 . . . no
P6 C17 H17A 108.00 . . . no
P6 C17 H17B 108.00 . . . no
P7 C17 H17A 108.00 . . . no
P7 C17 H17B 108.00 . . . no
H17A C17 H17B 107.00 . . . no
P7 C18 H18A 109.00 . . . no
P7 C18 H18B 109.00 . . . no
P8 C18 H18A 109.00 . . . no
P8 C18 H18B 109.00 . . . no
H18A C18 H18B 108.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C19 C24 H24 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C25 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 120.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C31 C36 H36 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C37 C42 H42 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C44 H44 120.00 . . . no
C45 C44 H44 120.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C43 C48 H48 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 119.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C56 H56 120.00 . . . no
C56 C57 H57 120.00 . . . no
C58 C57 H57 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C55 C60 H60 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C61 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . no
C67 C68 H68 120.00 . . . no
C69 C68 H68 120.00 . . . no
C68 C69 H69 120.00 . . . no
C70 C69 H69 120.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 120.00 . . . no
C72 C71 H71 120.00 . . . no
C67 C72 H72 120.00 . . . no
C71 C72 H72 119.00 . . . no
C73 C74 H74 120.00 . . . no
C75 C74 H74 120.00 . . . no
C74 C75 H75 120.00 . . . no
C76 C75 H75 120.00 . . . no
C75 C76 H76 120.00 . . . no
C77 C76 H76 120.00 . . . no
C76 C77 H77 120.00 . . . no
C78 C77 H77 120.00 . . . no
C73 C78 H78 120.00 . . . no
C77 C78 H78 120.00 . . . no
F1 B1 F2 108.6(4) . . . yes
F1 B1 F3 110.2(5) . . . yes
F1 B1 F4 109.9(5) . . . yes
F2 B1 F3 108.9(5) . . . yes
F2 B1 F4 109.3(5) . . . yes
F3 B1 F4 109.9(5) . . . yes
F5 B2 F6 109.0(10) . . . yes
F5 B2 F7 109.0(11) . . . yes
F5 B2 F8 109.8(11) . . . yes
F6 B2 F7 109.6(11) . . . yes
F6 B2 F8 109.9(10) . . . yes
F7 B2 F8 109.6(10) . . . yes
Cl3 C901 Cl4 105.8(7) . . . yes
Cl3 C901 H90A 111.00 . . . no
Cl3 C901 H90B 111.00 . . . no
Cl4 C901 H90A 111.00 . . . no
Cl4 C901 H90B 111.00 . . . no
H90A C901 H90B 109.00 . . . no
Cl5 C902 Cl6 112.8(8) . . . yes
Cl5 C902 H90C 109.00 . . . no
Cl5 C902 H90D 109.00 . . . no
Cl6 C902 H90C 109.00 . . . no
Cl6 C902 H90D 109.00 . . . no
H90C C902 H90D 108.00 . . . no
Cl7 C903 Cl8 108.4(5) . . . yes
Cl7 C903 H90E 110.00 . . . no
Cl7 C903 H90F 110.00 . . . no
Cl8 C903 H90E 110.00 . . . no
Cl8 C903 H90F 110.00 . . . no
H90E C903 H90F 108.00 . . . no
Cl9 C904 Cl10 104.8(9) . . . yes
Cl9 C904 H90G 111.00 . . . no
Cl9 C904 H90H 111.00 . . . no
Cl10 C904 H90G 111.00 . . . no
Cl10 C904 H90H 111.00 . . . no
H90G C904 H90H 109.00 . . . no
Cl11 C905 Cl12 109.9(10) . . . yes
Cl11 C905 H90I 110.00 . . . no
Cl11 C905 H90J 110.00 . . . no
Cl12 C905 H90I 110.00 . . . no
Cl12 C905 H90J 110.00 . . . no
H90I C905 H90J 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
C8 Mo1 C9 C10 -118.3(4) . . . . no
C11 Mo1 C9 C10 -38.3(3) . . . . no
C12 Mo1 C9 C10 -81.2(3) . . . . no
C13 Mo1 C9 C10 -70.3(4) . . . . no
C14 Mo1 C9 C10 46.7(3) . . . . no
C8 Mo1 P2 Mo2 -99.19(10) . . . . no
C9 Mo1 P2 Mo2 -69.46(13) . . . . no
C10 Mo1 P2 Mo2 -70.4(2) . . . . no
P1 Mo1 C10 C9 -93.7(3) . . . . no
P2 Mo1 C10 C9 1.5(4) . . . . no
C8 Mo1 C10 C9 36.1(3) . . . . no
P2 Mo1 P1 Mo2 -73.35(4) . . . . no
C8 Mo1 P1 Mo2 -52.97(16) . . . . no
C9 Mo1 P1 Mo2 -1.25(18) . . . . no
C10 Mo1 P1 Mo2 53.7(2) . . . . no
C12 Mo1 P1 Mo2 -110.0(2) . . . . no
C13 Mo1 P1 Mo2 -167.06(11) . . . . no
C14 Mo1 P1 Mo2 98.49(13) . . . . no
P2 Mo1 P1 Cu3 119.83(8) . . . . no
C8 Mo1 P1 Cu3 140.21(16) . . . . no
C9 Mo1 P1 Cu3 -168.08(18) . . . . no
C10 Mo1 P1 Cu3 -113.1(2) . . . . no
C12 Mo1 P1 Cu3 83.2(2) . . . . no
C13 Mo1 P1 Cu3 26.11(12) . . . . no
C14 Mo1 P1 Cu3 -68.34(15) . . . . no
C8 Mo1 P1 P2 20.38(16) . . . . no
C9 Mo1 P1 P2 72.10(18) . . . . no
C10 Mo1 P1 P2 127.0(2) . . . . no
C12 Mo1 P1 P2 -36.7(2) . . . . no
C13 Mo1 P1 P2 -93.72(11) . . . . no
C14 Mo1 P1 P2 171.84(14) . . . . no
P2 Mo1 C11 C12 -0.2(4) . . . . no
C8 Mo1 C11 C12 -37.5(3) . . . . no
C9 Mo1 C11 C12 -78.6(3) . . . . no
C10 Mo1 C11 C12 -115.5(4) . . . . no
C13 Mo1 C11 C12 81.2(3) . . . . no
C14 Mo1 C11 C12 172.7(3) . . . . no
P2 Mo1 C8 C9 124.2(3) . . . . no
C10 Mo1 C8 C9 -35.7(3) . . . . no
C11 Mo1 C8 C9 -77.6(3) . . . . no
P1 Mo1 C12 C8 93.2(3) . . . . no
P2 Mo1 C12 C8 65.1(3) . . . . no
C9 Mo1 C12 C8 -36.9(3) . . . . no
C10 Mo1 C12 C8 -77.1(3) . . . . no
C11 Mo1 C12 C8 -114.7(4) . . . . no
C13 Mo1 C12 C8 150.2(3) . . . . no
C14 Mo1 C12 C8 -124.4(3) . . . . no
P1 Mo1 C12 C11 -152.1(2) . . . . no
P2 Mo1 C12 C11 179.9(2) . . . . no
C8 Mo1 C12 C11 114.7(4) . . . . no
C9 Mo1 C12 C11 77.8(3) . . . . no
C10 Mo1 C12 C11 37.6(3) . . . . no
C13 Mo1 C12 C11 -95.1(3) . . . . no
C14 Mo1 C12 C11 -9.7(4) . . . . no
C13 Mo1 C10 C11 19.4(3) . . . . no
C14 Mo1 C10 C11 108.4(3) . . . . no
P1 Mo1 C9 C8 -110.1(3) . . . . no
P2 Mo1 C9 C8 -60.8(3) . . . . no
C10 Mo1 C9 C8 118.3(4) . . . . no
C11 Mo1 C9 C8 80.0(3) . . . . no
C12 Mo1 C9 C8 37.1(3) . . . . no
C13 Mo1 C9 C8 48.0(4) . . . . no
C14 Mo1 C9 C8 165.0(3) . . . . no
P1 Mo1 C9 C10 131.6(3) . . . . no
P2 Mo1 C9 C10 -179.0(3) . . . . no
C13 Mo1 P2 P1 81.49(11) . . . . no
C14 Mo1 P2 P1 -9.16(15) . . . . no
P1 Mo1 P2 Mo2 67.12(4) . . . . no
P1 Mo1 C8 C9 108.9(3) . . . . no
C12 Mo1 C10 C11 -38.2(3) . . . . no
C10 Mo1 P2 P1 -137.5(2) . . . . no
C11 Mo1 P2 Mo2 -130.26(19) . . . . no
C12 Mo1 P2 Mo2 -130.41(12) . . . . no
C13 Mo1 P2 Mo2 148.61(11) . . . . no
C14 Mo1 P2 Mo2 57.96(15) . . . . no
C8 Mo1 P2 P1 -166.31(11) . . . . no
C9 Mo1 P2 P1 -136.58(14) . . . . no
C8 Mo1 C11 C10 78.0(3) . . . . no
C11 Mo1 P2 P1 162.62(19) . . . . no
C12 Mo1 P2 P1 162.48(12) . . . . no
C14 Mo1 C11 C10 -71.8(3) . . . . no
C13 Mo1 C8 C12 -32.1(3) . . . . no
C8 Mo1 C10 C11 -79.2(3) . . . . no
C9 Mo1 C10 C11 -115.4(4) . . . . no
P2 Mo1 C10 C11 -113.9(3) . . . . no
C9 Mo1 C11 C10 36.9(3) . . . . no
C12 Mo1 C11 C10 115.5(4) . . . . no
C13 Mo1 C11 C10 -163.3(3) . . . . no
C12 Mo1 C8 C9 -116.5(4) . . . . no
C13 Mo1 C8 C9 -148.6(3) . . . . no
P2 Mo1 C11 C10 115.2(3) . . . . no
C14 Mo1 C8 C9 -23.4(4) . . . . no
P1 Mo1 C8 C12 -134.6(3) . . . . no
P2 Mo1 C8 C12 -119.4(3) . . . . no
C9 Mo1 C8 C12 116.5(4) . . . . no
C11 Mo1 C8 C12 38.9(3) . . . . no
C13 Mo1 C10 C9 134.8(3) . . . . no
C14 Mo1 C8 C12 93.1(4) . . . . no
C14 Mo1 C10 C9 -136.3(3) . . . . no
P1 Mo1 C10 C11 150.9(2) . . . . no
C12 Mo1 C10 C9 77.2(3) . . . . no
C11 Mo1 C10 C9 115.4(4) . . . . no
C10 Mo1 C8 C12 80.8(3) . . . . no
C4 Mo2 C3 C2 114.8(4) . . . . no
C6 Mo2 P2 Mo1 98.30(15) . . . . no
P2 Mo2 C4 C3 -149.5(2) . . . . no
C1 Mo2 C3 C2 36.8(3) . . . . no
C1 Mo2 P2 P1 63.23(17) . . . . no
C7 Mo2 P1 Mo1 141.88(15) . . . . no
P2 Mo2 P1 Cu3 -127.82(9) . . . . no
C6 Mo2 P1 Mo1 57.60(16) . . . . no
C6 Mo2 C5 C4 81.4(4) . . . . no
P1 Mo2 C4 C3 175.1(2) . . . . no
C2 Mo2 P1 Mo1 -70.98(19) . . . . no
C3 Mo2 P1 P2 162.69(19) . . . . no
C4 Mo2 P1 P2 157.80(13) . . . . no
C5 Mo2 P1 P2 -172.97(12) . . . . no
C7 Mo2 P2 Mo1 -173.63(14) . . . . no
C7 Mo2 P1 P2 74.23(15) . . . . no
C5 Mo2 C3 C2 78.0(3) . . . . no
C6 Mo2 C3 C2 -79.4(3) . . . . no
C7 Mo2 C3 C2 -164.0(3) . . . . no
P1 Mo2 C3 C4 -7.9(4) . . . . no
C1 Mo2 C3 C4 -78.0(3) . . . . no
P1 Mo2 C3 C2 106.9(3) . . . . no
C3 Mo2 C5 C4 38.1(3) . . . . no
C7 Mo2 C3 C4 81.2(3) . . . . no
P2 Mo2 P1 Mo1 67.64(3) . . . . no
C7 Mo2 C5 C4 -35.2(3) . . . . no
C1 Mo2 P1 Mo1 -73.51(12) . . . . no
P1 Mo2 P2 Mo1 -72.65(4) . . . . no
C3 Mo2 P1 Mo1 -129.67(19) . . . . no
P1 Mo2 C2 C1 -4.3(4) . . . . no
P2 Mo2 C2 C1 -94.4(3) . . . . no
C1 Mo2 C4 C3 79.2(3) . . . . no
C2 Mo2 C4 C3 38.1(3) . . . . no
C5 Mo2 C4 C3 116.0(4) . . . . no
C6 Mo2 C4 C3 -18.4(4) . . . . no
C7 Mo2 C4 C3 -96.3(3) . . . . no
C2 Mo2 C3 C4 -114.8(4) . . . . no
C5 Mo2 C3 C4 -36.8(3) . . . . no
C6 Mo2 C3 C4 165.8(3) . . . . no
C2 Mo2 C5 C4 80.2(3) . . . . no
C1 Mo2 C5 C4 117.3(4) . . . . no
C7 Mo2 C2 C3 19.1(4) . . . . no
C6 Mo2 C2 C3 101.4(3) . . . . no
C1 Mo2 P2 Mo1 -9.43(17) . . . . no
C2 Mo2 P2 Mo1 47.5(2) . . . . no
C4 Mo2 P2 Mo1 -119.4(2) . . . . no
C5 Mo2 P2 Mo1 -62.21(18) . . . . no
P1 Mo2 C1 C5 -66.6(3) . . . . no
P2 Mo2 C1 C5 -110.7(3) . . . . no
C2 Mo2 C1 C5 116.3(4) . . . . no
C2 Mo2 P2 P1 120.2(2) . . . . no
C4 Mo2 P2 P1 -46.7(2) . . . . no
C5 Mo2 P2 P1 10.45(18) . . . . no
C6 Mo2 P2 P1 170.95(15) . . . . no
C7 Mo2 P2 P1 -100.98(14) . . . . no
P2 Mo2 C5 C4 -133.3(2) . . . . no
C7 Mo2 C1 C5 43.7(4) . . . . no
C2 Mo2 C4 C5 -77.9(3) . . . . no
C1 Mo2 P1 P2 -141.16(13) . . . . no
C2 Mo2 P1 P2 -138.62(19) . . . . no
C3 Mo2 C1 C2 -37.5(3) . . . . no
C4 Mo2 C1 C2 -79.9(3) . . . . no
C3 Mo2 C2 C1 116.5(4) . . . . no
C4 Mo2 C2 C1 78.1(3) . . . . no
C5 Mo2 C2 C1 37.3(3) . . . . no
C6 Mo2 C2 C1 -142.1(3) . . . . no
C7 Mo2 C2 C1 135.6(3) . . . . no
P1 Mo2 C2 C3 -120.8(2) . . . . no
P2 Mo2 C2 C3 149.1(2) . . . . no
C1 Mo2 C2 C3 -116.5(4) . . . . no
C4 Mo2 C2 C3 -38.4(3) . . . . no
C5 Mo2 C2 C3 -79.3(3) . . . . no
C4 Mo2 P1 Cu3 29.98(15) . . . . no
C3 Mo2 C4 C5 -116.0(4) . . . . no
C6 Mo2 C4 C5 -134.4(3) . . . . no
C7 Mo2 C4 C5 147.7(3) . . . . no
P2 Mo2 C1 C2 133.0(2) . . . . no
C5 Mo2 C1 C2 -116.3(4) . . . . no
C6 Mo2 P1 P2 -10.05(17) . . . . no
P2 Mo2 C5 C1 109.4(3) . . . . no
C2 Mo2 C5 C1 -37.1(3) . . . . no
C3 Mo2 C5 C1 -79.1(3) . . . . no
C4 Mo2 C5 C1 -117.3(4) . . . . no
C6 Mo2 C5 C1 -35.9(4) . . . . no
C7 Mo2 C5 C1 -152.4(3) . . . . no
P1 Mo2 C5 C4 -125.5(3) . . . . no
C6 Mo2 C1 C5 158.9(3) . . . . no
C5 Mo2 P1 Mo1 -105.33(12) . . . . no
C5 Mo2 P1 Cu3 59.20(14) . . . . no
C6 Mo2 P1 Cu3 -137.87(17) . . . . no
C7 Mo2 P1 Cu3 -53.59(17) . . . . no
P1 Mo2 C1 C2 177.1(2) . . . . no
P1 Mo2 C4 C5 59.1(3) . . . . no
C4 Mo2 P1 Mo1 -134.56(13) . . . . no
C1 Mo2 C4 C5 -36.8(3) . . . . no
C6 Mo2 C1 C2 42.6(3) . . . . no
C7 Mo2 C1 C2 -72.6(4) . . . . no
P2 Mo2 C4 C5 94.5(3) . . . . no
C1 Mo2 P1 Cu3 91.02(14) . . . . no
P1 Mo2 C5 C1 117.3(3) . . . . no
C3 Mo2 P1 Cu3 34.9(2) . . . . no
C3 Mo2 C1 C5 78.7(3) . . . . no
C4 Mo2 C1 C5 36.4(3) . . . . no
C2 Mo2 P1 Cu3 93.6(2) . . . . no
Cl2 Cu1 P3 C25 35.73(14) . . . . no
P3 Cu1 Cl2 Cu2 82.99(4) . . . . no
Cl2 Cu1 P8 C18 80.83(13) . . . . no
Cl2 Cu1 P3 C19 163.05(12) . . . . no
P8 Cu1 P3 C15 83.78(13) . . . . no
P8 Cu1 Cl2 Cu2 -83.48(4) . . . . no
P3 Cu1 P8 C18 -85.75(13) . . . . no
P8 Cu1 P3 C19 -30.81(13) . . . . no
P3 Cu1 P8 C67 155.04(16) . . . . no
Cl2 Cu1 P8 C67 -38.37(17) . . . . no
P8 Cu1 P3 C25 -158.13(12) . . . . no
P3 Cu1 P8 C73 30.22(13) . . . . no
Cl2 Cu1 P8 C73 -163.20(12) . . . . no
Cl2 Cu1 P3 C15 -82.36(13) . . . . no
Cl2 Cu2 P7 C18 -69.01(12) . . . . no
P7 Cu2 P4 C15 -57.70(13) . . . . no
P4 Cu2 P7 C61 -176.35(11) . . . . no
P7 Cu2 Cl1 Cu3 -70.56(4) . . . . no
Cl2 Cu2 P4 C31 -53.62(11) . . . . no
Cl1 Cu2 P4 C16 -66.51(13) . . . . no
Cl2 Cu2 P7 C17 179.25(11) . . . . no
Cl2 Cu2 P7 C61 56.29(12) . . . . no
Cl2 Cu2 P4 C15 69.42(13) . . . . no
Cl1 Cu2 P4 C15 178.18(12) . . . . no
Cl1 Cu2 P7 C18 -176.43(12) . . . . no
Cl1 Cu2 P7 C17 71.84(11) . . . . no
P4 Cu2 Cl1 Cu3 62.73(4) . . . . no
P4 Cu2 P7 C18 58.34(13) . . . . no
Cl1 Cu2 P4 C31 55.13(11) . . . . no
Cl2 Cu2 Cl1 Cu3 176.80(3) . . . . no
P4 Cu2 P7 C17 -53.39(12) . . . . no
Cl1 Cu2 Cl2 Cu1 -179.48(3) . . . . no
P4 Cu2 Cl2 Cu1 -65.46(3) . . . . no
P7 Cu2 Cl2 Cu1 69.41(4) . . . . no
Cl1 Cu2 P7 C61 -51.12(12) . . . . no
P7 Cu2 P4 C31 179.26(11) . . . . no
Cl2 Cu2 P4 C16 -175.27(13) . . . . no
P7 Cu2 P4 C16 57.62(13) . . . . no
P1 Cu3 P5 C43 -68.15(13) . . . . no
P6 Cu3 Cl1 Cu2 62.39(4) . . . . no
P6 Cu3 P5 C37 175.55(11) . . . . no
Cl1 Cu3 P5 C43 177.96(13) . . . . no
P6 Cu3 P1 Mo2 -27.21(9) . . . . no
P1 Cu3 Cl1 Cu2 -179.83(4) . . . . no
P5 Cu3 P1 Mo2 96.17(8) . . . . no
P6 Cu3 P5 C16 -62.50(13) . . . . no
Cl1 Cu3 P6 C17 -55.26(12) . . . . no
P1 Cu3 P6 C17 -168.10(12) . . . . no
Cl1 Cu3 P1 Mo2 -143.80(7) . . . . no
P1 Cu3 P5 C16 174.69(13) . . . . no
Cl1 Cu3 P1 P2 106.54(7) . . . . no
P1 Cu3 P5 C37 52.73(12) . . . . no
P5 Cu3 P1 Mo1 -106.72(6) . . . . no
P6 Cu3 P1 Mo1 129.89(6) . . . . no
Cl1 Cu3 P1 Mo1 13.30(8) . . . . no
Cl1 Cu3 P5 C37 -61.17(12) . . . . no
P5 Cu3 P6 C17 70.06(12) . . . . no
P1 Cu3 P6 C55 -47.34(12) . . . . no
Cl1 Cu3 P6 C55 65.50(12) . . . . no
P5 Cu3 P6 C55 -169.18(11) . . . . no
Cl1 Cu3 P5 C16 60.79(13) . . . . no
P6 Cu3 P1 P2 -136.87(6) . . . . no
P5 Cu3 Cl1 Cu2 -62.35(4) . . . . no
P5 Cu3 P1 P2 -13.48(8) . . . . no
P1 Cu3 P6 C49 72.41(14) . . . . no
P6 Cu3 P5 C43 54.67(13) . . . . no
P5 Cu3 P6 C49 -49.43(15) . . . . no
Cl1 Cu3 P6 C49 -174.75(14) . . . . no
Mo2 P1 P2 Mo1 81.84(2) . . . . no
Cu3 P1 P2 Mo2 145.25(6) . . . . no
Cu3 P1 P2 Mo1 -132.91(6) . . . . no
Mo1 P1 P2 Mo2 -81.84(2) . . . . no
C15 P3 C19 C24 -38.6(4) . . . . no
C25 P3 C19 C24 -147.9(3) . . . . no
C15 P3 C25 C30 -65.9(3) . . . . no
C19 P3 C15 P4 166.03(19) . . . . no
Cu1 P3 C19 C24 77.1(3) . . . . no
Cu1 P3 C15 P4 43.9(2) . . . . no
C19 P3 C25 C26 -138.0(3) . . . . no
C25 P3 C19 C20 39.5(3) . . . . no
C15 P3 C19 C20 148.7(3) . . . . no
C19 P3 C25 C30 43.1(3) . . . . no
Cu1 P3 C25 C30 175.2(3) . . . . no
C25 P3 C15 P4 -84.6(2) . . . . no
Cu1 P3 C25 C26 -5.9(3) . . . . no
C15 P3 C25 C26 113.0(3) . . . . no
Cu1 P3 C19 C20 -95.6(3) . . . . no
Cu2 P4 C15 P3 -49.8(2) . . . . no
C31 P4 C16 P5 -72.7(2) . . . . no
C15 P4 C31 C36 48.4(3) . . . . no
Cu2 P4 C31 C36 178.7(3) . . . . no
Cu2 P4 C16 P5 53.4(2) . . . . no
C16 P4 C15 P3 -174.7(2) . . . . no
C31 P4 C15 P3 77.7(2) . . . . no
C15 P4 C31 C32 -133.5(3) . . . . no
C16 P4 C31 C32 124.4(3) . . . . no
C16 P4 C31 C36 -53.8(3) . . . . no
Cu2 P4 C31 C32 -3.2(3) . . . . no
C15 P4 C16 P5 -180.0(2) . . . . no
C16 P5 C37 C42 65.0(3) . . . . no
C43 P5 C37 C42 -40.5(3) . . . . no
Cu3 P5 C43 C48 83.2(3) . . . . no
C16 P5 C43 C44 31.7(3) . . . . no
Cu3 P5 C43 C44 -92.4(3) . . . . no
Cu3 P5 C16 P4 -48.9(2) . . . . no
Cu3 P5 C37 C42 -167.5(3) . . . . no
C37 P5 C43 C44 138.1(3) . . . . no
C43 P5 C16 P4 -173.2(2) . . . . no
C37 P5 C16 P4 81.1(2) . . . . no
C37 P5 C43 C48 -46.3(3) . . . . no
Cu3 P5 C37 C38 13.4(3) . . . . no
C16 P5 C37 C38 -114.1(3) . . . . no
C16 P5 C43 C48 -152.8(3) . . . . no
C43 P5 C37 C38 140.5(3) . . . . no
Cu3 P6 C55 C60 -32.7(3) . . . . no
C17 P6 C55 C60 96.0(3) . . . . no
C49 P6 C17 P7 171.2(2) . . . . no
Cu3 P6 C55 C56 148.9(3) . . . . no
Cu3 P6 C49 C54 -42.3(4) . . . . no
C17 P6 C49 C50 9.1(4) . . . . no
C55 P6 C49 C50 -97.1(4) . . . . no
Cu3 P6 C17 P7 44.8(2) . . . . no
C49 P6 C55 C56 23.0(4) . . . . no
C55 P6 C17 P7 -82.0(2) . . . . no
C17 P6 C49 C54 -170.4(3) . . . . no
C17 P6 C55 C56 -82.3(3) . . . . no
Cu3 P6 C49 C50 137.2(3) . . . . no
C55 P6 C49 C54 83.4(3) . . . . no
C49 P6 C55 C60 -158.7(3) . . . . no
C18 P7 C61 C66 117.5(3) . . . . no
Cu2 P7 C61 C62 166.7(3) . . . . no
C18 P7 C61 C62 -62.2(3) . . . . no
Cu2 P7 C17 P6 -52.4(2) . . . . no
Cu2 P7 C61 C66 -13.7(3) . . . . no
C61 P7 C17 P6 78.3(2) . . . . no
C61 P7 C18 P8 -85.4(2) . . . . no
C17 P7 C18 P8 167.3(2) . . . . no
C17 P7 C61 C66 -140.3(3) . . . . no
C17 P7 C61 C62 40.0(3) . . . . no
C18 P7 C17 P6 -175.2(2) . . . . no
Cu2 P7 C18 P8 47.4(2) . . . . no
C18 P8 C67 C68 62.4(4) . . . . no
Cu1 P8 C73 C78 60.7(3) . . . . no
C18 P8 C67 C72 -121.3(4) . . . . no
Cu1 P8 C67 C68 -178.7(3) . . . . no
C18 P8 C73 C74 -1.8(4) . . . . no
C73 P8 C67 C68 -45.6(4) . . . . no
C67 P8 C73 C78 -70.9(3) . . . . no
C18 P8 C73 C78 178.4(3) . . . . no
Cu1 P8 C67 C72 -2.4(4) . . . . no
C67 P8 C18 P7 82.8(2) . . . . no
C67 P8 C73 C74 109.0(3) . . . . no
Cu1 P8 C73 C74 -119.4(3) . . . . no
Cu1 P8 C18 P7 -43.0(2) . . . . no
C73 P8 C67 C72 130.7(4) . . . . no
C73 P8 C18 P7 -169.68(19) . . . . no
C2 C1 C5 Mo2 62.8(3) . . . . no
C2 C1 C5 C4 0.1(6) . . . . no
Mo2 C1 C5 C4 -62.7(4) . . . . no
C5 C1 C2 C3 0.1(6) . . . . no
C5 C1 C2 Mo2 -63.3(3) . . . . no
Mo2 C1 C2 C3 63.4(3) . . . . no
C1 C2 C3 Mo2 -65.1(4) . . . . no
C1 C2 C3 C4 -0.2(6) . . . . no
Mo2 C2 C3 C4 64.9(3) . . . . no
C2 C3 C4 C5 0.3(6) . . . . no
C2 C3 C4 Mo2 -65.3(3) . . . . no
Mo2 C3 C4 C5 65.6(4) . . . . no
C3 C4 C5 Mo2 -64.0(4) . . . . no
Mo2 C4 C5 C1 63.8(4) . . . . no
C3 C4 C5 C1 -0.2(6) . . . . no
C12 C8 C9 Mo1 -63.0(3) . . . . no
C9 C8 C12 Mo1 64.3(3) . . . . no
C9 C8 C12 C11 0.6(5) . . . . no
C12 C8 C9 C10 -1.2(5) . . . . no
Mo1 C8 C12 C11 -63.8(3) . . . . no
Mo1 C8 C9 C10 61.8(3) . . . . no
C8 C9 C10 C11 1.3(5) . . . . no
C8 C9 C10 Mo1 -62.5(3) . . . . no
Mo1 C9 C10 C11 63.8(3) . . . . no
C9 C10 C11 Mo1 -66.3(3) . . . . no
Mo1 C10 C11 C12 65.4(3) . . . . no
C9 C10 C11 C12 -0.9(5) . . . . no
Mo1 C11 C12 C8 65.9(3) . . . . no
C10 C11 C12 C8 0.2(5) . . . . no
C10 C11 C12 Mo1 -65.7(3) . . . . no
C20 C19 C24 C23 -0.6(6) . . . . no
P3 C19 C20 C21 173.9(3) . . . . no
P3 C19 C24 C23 -173.2(3) . . . . no
C24 C19 C20 C21 1.1(6) . . . . no
C19 C20 C21 C22 -1.3(7) . . . . no
C20 C21 C22 C23 1.0(7) . . . . no
C21 C22 C23 C24 -0.4(6) . . . . no
C22 C23 C24 C19 0.2(6) . . . . no
C26 C25 C30 C29 -0.8(6) . . . . no
P3 C25 C26 C27 -178.1(4) . . . . no
C30 C25 C26 C27 0.9(6) . . . . no
P3 C25 C30 C29 178.1(3) . . . . no
C25 C26 C27 C28 -0.7(8) . . . . no
C26 C27 C28 C29 0.6(9) . . . . no
C27 C28 C29 C30 -0.5(8) . . . . no
C28 C29 C30 C25 0.6(7) . . . . no
C32 C31 C36 C35 -0.5(6) . . . . no
C36 C31 C32 C33 0.4(6) . . . . no
P4 C31 C36 C35 177.6(3) . . . . no
P4 C31 C32 C33 -177.8(3) . . . . no
C31 C32 C33 C34 -0.1(7) . . . . no
C32 C33 C34 C35 0.0(7) . . . . no
C33 C34 C35 C36 -0.1(7) . . . . no
C34 C35 C36 C31 0.3(6) . . . . no
P5 C37 C38 C39 179.2(3) . . . . no
C38 C37 C42 C41 0.4(6) . . . . no
C42 C37 C38 C39 0.1(6) . . . . no
P5 C37 C42 C41 -178.6(3) . . . . no
C37 C38 C39 C40 -0.4(7) . . . . no
C38 C39 C40 C41 0.0(7) . . . . no
C39 C40 C41 C42 0.5(7) . . . . no
C40 C41 C42 C37 -0.7(7) . . . . no
P5 C43 C44 C45 179.0(3) . . . . no
C44 C43 C48 C47 -3.6(6) . . . . no
C48 C43 C44 C45 3.4(5) . . . . no
P5 C43 C48 C47 -179.3(3) . . . . no
C43 C44 C45 C46 -0.8(6) . . . . no
C44 C45 C46 C47 -1.8(7) . . . . no
C45 C46 C47 C48 1.6(7) . . . . no
C46 C47 C48 C43 1.1(7) . . . . no
C54 C49 C50 C51 -1.3(6) . . . . no
P6 C49 C54 C53 -179.6(4) . . . . no
P6 C49 C50 C51 179.3(3) . . . . no
C50 C49 C54 C53 0.9(6) . . . . no
C49 C50 C51 C52 0.8(7) . . . . no
C50 C51 C52 C53 0.0(7) . . . . no
C51 C52 C53 C54 -0.3(7) . . . . no
C52 C53 C54 C49 -0.1(7) . . . . no
P6 C55 C56 C57 177.7(4) . . . . no
P6 C55 C60 C59 -177.8(3) . . . . no
C56 C55 C60 C59 0.7(6) . . . . no
C60 C55 C56 C57 -0.6(6) . . . . no
C55 C56 C57 C58 -0.1(7) . . . . no
C56 C57 C58 C59 0.7(8) . . . . no
C57 C58 C59 C60 -0.7(7) . . . . no
C58 C59 C60 C55 -0.1(6) . . . . no
C66 C61 C62 C63 0.7(6) . . . . no
P7 C61 C62 C63 -179.6(3) . . . . no
C62 C61 C66 C65 -1.0(6) . . . . no
P7 C61 C66 C65 179.4(4) . . . . no
C61 C62 C63 C64 -0.2(7) . . . . no
C62 C63 C64 C65 -0.1(8) . . . . no
C63 C64 C65 C66 -0.2(8) . . . . no
C64 C65 C66 C61 0.7(8) . . . . no
P8 C67 C68 C69 -179.7(4) . . . . no
C68 C67 C72 C71 -1.1(8) . . . . no
C72 C67 C68 C69 4.0(7) . . . . no
P8 C67 C72 C71 -177.5(5) . . . . no
C67 C68 C69 C70 -3.2(8) . . . . no
C68 C69 C70 C71 -0.7(9) . . . . no
C69 C70 C71 C72 3.6(9) . . . . no
C70 C71 C72 C67 -2.7(9) . . . . no
P8 C73 C74 C75 -179.3(3) . . . . no
C78 C73 C74 C75 0.6(6) . . . . no
P8 C73 C78 C77 179.0(3) . . . . no
C74 C73 C78 C77 -0.9(6) . . . . no
C73 C74 C75 C76 0.3(6) . . . . no
C74 C75 C76 C77 -0.9(6) . . . . no
C75 C76 C77 C78 0.7(7) . . . . no
C76 C77 C78 C73 0.3(7) . . . . 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)
#
C2 H2 O4 0.9300 2.5300 3.030(5) 114.00 4_554 yes
C9 H9 O3 0.9300 2.5500 3.148(5) 122.00 4_554 yes
C10 H10 Cl2 0.9300 2.7800 3.690(5) 165.00 4_554 yes
C11 H11 O1 0.9300 2.3700 3.283(5) 165.00 4_555 yes
C15 H15A F1 0.9700 2.5000 3.375(6) 150.00 . yes
C16 H16B F1 0.9700 2.4500 3.336(6) 152.00 . yes
C17 H17A F1 0.9700 2.3200 3.249(5) 159.00 . yes
C18 H18B F2 0.9700 2.5300 3.294(5) 136.00 . yes
C29 H29 F3 0.9300 2.4800 3.334(6) 152.00 3_666 yes
C38 H38 O3 0.9300 2.5600 3.284(5) 135.00 . yes
C42 H42 Cl3 0.9300 2.8200 3.610(6) 144.00 3_665 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_1
_database_code_depnum_ccdc_archive 'CCDC 1038418'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C78 H68 As2 Cl2 Cu3 Mo2 O4 P6,  B F4, 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C80 H72 As2 B Cl6 Cu3 F4 Mo2 O4 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         2115.08
_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'
As As -0.9300 1.0051 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 ' 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'
F F 0.0727 0.0534 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   12.8880(2)
_cell_length_b                   43.5784(5)
_cell_length_c                   15.0001(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.152(2)
_cell_angle_gamma                90
_cell_volume                     8390.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    28706
_cell_measurement_theta_min      2.9555
_cell_measurement_theta_max      71.3021
_cell_special_details            
;
 
;

_exptl_crystal_description       plate
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.2747
_exptl_crystal_size_mid          0.1373
_exptl_crystal_size_min          0.0341
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4216
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_crystal_density_meas_temp ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_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            62003
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             14787
# number of observed reflections (> n sig(I))
_reflns_number_gt                12776
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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)+(0.0575P)²+25.5557P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         14787
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     103
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.095

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

# 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

Mo1 Mo Uani 1.01663(4) 0.19638(1) 1.12358(3) 1.000 0.0419(1) d . A .
Mo2 Mo Uani 1.14014(3) 0.23144(1) 0.99425(3) 1.000 0.0362(1) d . A .
As1 As Uani 1.03071(5) 0.18058(1) 0.96051(3) 1.000 0.0383(2) d . . .
As2 As Uani 1.18587(5) 0.17660(1) 1.04960(4) 1.000 0.0479(2) d . A .
Cu1 Cu Uani 0.85527(5) 0.11843(1) 0.44132(4) 1.000 0.0309(2) d . A .
Cu2 Cu Uani 0.91210(5) 0.14073(1) 0.61611(4) 1.000 0.0281(2) d . A .
Cu3 Cu Uani 0.96322(5) 0.14761(1) 0.82910(4) 1.000 0.0277(2) d . A .
Cl1 Cl Uani 0.92736(8) 0.16524(2) 0.46578(7) 1.000 0.0326(3) d . . .
Cl2 Cl Uani 0.98441(8) 0.18101(2) 0.71043(7) 1.000 0.0287(3) d . . .
P1 P Uani 0.95549(8) 0.07672(2) 0.43981(8) 1.000 0.0281(3) d . . .
P2 P Uani 1.01947(8) 0.09951(2) 0.62834(7) 1.000 0.0255(3) d . . .
P3 P Uani 1.06356(8) 0.10527(2) 0.83372(7) 1.000 0.0254(3) d . . .
P4 P Uani 0.79322(9) 0.13882(2) 0.84575(8) 1.000 0.0283(3) d . . .
P5 P Uani 0.74217(8) 0.13841(2) 0.63869(8) 1.000 0.0290(3) d . . .
P6 P Uani 0.68337(8) 0.11400(3) 0.44841(8) 1.000 0.0316(3) d . . .
O1 O Uani 1.2091(4) 0.20553(12) 1.2636(3) 1.000 0.0731(18) d . . .
O2 O Uani 1.0195(5) 0.12769(9) 1.1827(3) 1.000 0.0745(19) d . . .
O3 O Uani 0.9252(3) 0.25199(8) 0.8992(2) 1.000 0.0460(11) d . . .
O4 O Uani 1.2364(3) 0.21428(8) 0.8166(3) 1.000 0.0508(14) d . . .
C1 C Uani 0.8459(5) 0.21272(14) 1.0782(4) 1.000 0.0541(19) d . . .
C2 C Uani 0.9024(4) 0.23888(12) 1.1108(4) 1.000 0.0461(17) d . . .
C3 C Uani 0.9340(5) 0.23411(12) 1.2013(4) 1.000 0.0479(19) d . . .
C4 C Uani 0.8983(5) 0.20495(12) 1.2267(4) 1.000 0.0542(19) d . . .
C5 C Uani 0.8434(5) 0.19185(13) 1.1494(4) 1.000 0.056(2) d . . .
C6 C Uani 1.1412(5) 0.20191(13) 1.2099(4) 1.000 0.0549(19) d . . .
C7 C Uani 1.0221(6) 0.15250(12) 1.1583(4) 1.000 0.058(2) d . . .
C8 C Uani 1.1419(5) 0.28212(12) 1.0419(4) 1.000 0.0521(19) d . . .
C9 C Uani 1.2154(5) 0.27831(13) 0.9773(4) 1.000 0.059(2) d . . .
C10 C Uani 1.2950(5) 0.25840(14) 1.0136(4) 1.000 0.0542(19) d . . .
C11 C Uani 1.2716(4) 0.25013(13) 1.0995(4) 1.000 0.0483(17) d . . .
C12 C Uani 1.1782(4) 0.26506(12) 1.1175(4) 1.000 0.0474(17) d . . .
C13 C Uani 1.0030(4) 0.24285(10) 0.9321(3) 1.000 0.0393(16) d . . .
C14 C Uani 1.1961(4) 0.21919(11) 0.8798(4) 1.000 0.0439(16) d . . .
C15 C Uani 0.9848(4) 0.06579(9) 0.5576(3) 1.000 0.0301(12) d . . .
C16 C Uani 1.0311(3) 0.07994(9) 0.7374(3) 1.000 0.0268(11) d . . .
C17 C Uani 0.7195(3) 0.12182(10) 0.7472(3) 1.000 0.0328(14) d . A .
C18 C Uani 0.6627(4) 0.11133(10) 0.5669(3) 1.000 0.0349(14) d . A .
C19 C Uani 0.8923(3) 0.04292(10) 0.3872(3) 1.000 0.0325(14) d . . .
C20 C Uani 0.8229(4) 0.02536(10) 0.4328(3) 1.000 0.0356(16) d . . .
C21 C Uani 0.7674(4) 0.00161(10) 0.3885(4) 1.000 0.0393(16) d . . .
C22 C Uani 0.7805(4) -0.00475(11) 0.3000(4) 1.000 0.0435(16) d . . .
C23 C Uani 0.8492(4) 0.01231(13) 0.2553(4) 1.000 0.0489(17) d . . .
C24 C Uani 0.9044(4) 0.03627(12) 0.2993(4) 1.000 0.0444(17) d . . .
C25 C Uani 1.0821(4) 0.07819(10) 0.3949(3) 1.000 0.0327(12) d . . .
C26 C Uani 1.1425(4) 0.05222(12) 0.3873(3) 1.000 0.0400(17) d . . .
C27 C Uani 1.2396(4) 0.05436(13) 0.3555(4) 1.000 0.0502(19) d . . .
C28 C Uani 1.2766(4) 0.08250(15) 0.3313(5) 1.000 0.058(2) d . . .
C29 C Uani 1.2166(5) 0.10824(14) 0.3377(5) 1.000 0.059(2) d . . .
C30 C Uani 1.1193(4) 0.10633(11) 0.3699(4) 1.000 0.0401(17) d . . .
C31 C Uani 1.1535(3) 0.10842(9) 0.6074(3) 1.000 0.0283(12) d . . .
C32 C Uani 1.2305(4) 0.08601(11) 0.6096(3) 1.000 0.0375(16) d . . .
C33 C Uani 1.3323(4) 0.09415(12) 0.5982(4) 1.000 0.0457(17) d . . .
C34 C Uani 1.3562(4) 0.12428(13) 0.5833(4) 1.000 0.0463(16) d . . .
C35 C Uani 1.2807(4) 0.14684(12) 0.5804(4) 1.000 0.0436(17) d . . .
C36 C Uani 1.1788(4) 0.13864(10) 0.5914(3) 1.000 0.0344(14) d . . .
C37 C Uani 1.2045(3) 0.10960(10) 0.8360(3) 1.000 0.0291(12) d . . .
C38 C Uani 1.2710(4) 0.08460(11) 0.8516(3) 1.000 0.0368(16) d . . .
C39 C Uani 1.3782(4) 0.08846(13) 0.8517(4) 1.000 0.0465(17) d . . .
C40 C Uani 1.4185(4) 0.11712(13) 0.8384(4) 1.000 0.0482(16) d . . .
C41 C Uani 1.3532(4) 0.14204(13) 0.8225(4) 1.000 0.0485(17) d . . .
C42 C Uani 1.2462(4) 0.13838(10) 0.8212(3) 1.000 0.0351(14) d . . .
C43 C Uani 1.0494(3) 0.08005(9) 0.9284(3) 1.000 0.0305(12) d . . .
C44 C Uani 0.9763(4) 0.05619(10) 0.9252(3) 1.000 0.0369(16) d . . .
C45 C Uani 0.9666(4) 0.03796(11) 0.9997(4) 1.000 0.0450(16) d . . .
C46 C Uani 1.0291(5) 0.04316(11) 1.0780(4) 1.000 0.0465(19) d . . .
C47 C Uani 1.0989(5) 0.06724(12) 1.0837(4) 1.000 0.0461(19) d . . .
C48 C Uani 1.1082(4) 0.08557(11) 1.0089(3) 1.000 0.0375(16) d . . .
C49 C Uani 0.7686(13) 0.1116(4) 0.9422(10) 0.610 0.040(5) d DP A 1
C50 C Uani 0.6933(16) 0.0881(4) 0.9264(16) 0.610 0.041(5) d DP A 1
C51 C Uani 0.6808(9) 0.0711(3) 1.0054(9) 0.610 0.041(4) d DP A 1
C52 C Uani 0.7423(10) 0.0744(3) 1.0855(8) 0.610 0.043(4) d DP A 1
C53 C Uani 0.8192(10) 0.0964(2) 1.0928(6) 0.610 0.036(3) d DP A 1
C54 C Uani 0.8352(9) 0.1152(2) 1.0205(6) 0.610 0.032(3) d DP A 1
C57 C Uani 0.7168(4) 0.17269(10) 0.8686(3) 1.000 0.0317(12) d . A .
C58 C Uani 0.6295(4) 0.17159(11) 0.9167(4) 1.000 0.0411(16) d . . .
C59 C Uani 0.5717(4) 0.19776(12) 0.9283(4) 1.000 0.0519(19) d . . .
C60 C Uani 0.6024(4) 0.22553(11) 0.8943(4) 1.000 0.0475(17) d . . .
C61 C Uani 0.6901(4) 0.22692(11) 0.8488(4) 1.000 0.0447(16) d . . .
C62 C Uani 0.7474(4) 0.20078(10) 0.8355(3) 1.000 0.0353(16) d . . .
C63 C Uani 0.6658(3) 0.17370(10) 0.6326(3) 1.000 0.0318(14) d . A .
C64 C Uani 0.5676(4) 0.17581(11) 0.6637(4) 1.000 0.0388(14) d . . .
C65 C Uani 0.5130(4) 0.20333(12) 0.6581(4) 1.000 0.0463(19) d . . .
C66 C Uani 0.5558(4) 0.22883(12) 0.6221(4) 1.000 0.0485(19) d . . .
C67 C Uani 0.6524(4) 0.22705(12) 0.5903(5) 1.000 0.055(2) d . . .
C68 C Uani 0.7079(4) 0.19958(11) 0.5959(4) 1.000 0.0448(18) d . . .
C69 C Uani 0.6020(4) 0.14554(11) 0.4022(4) 1.000 0.0395(14) d U A .
C70 C Uani 0.4941(4) 0.14492(13) 0.4013(4) 1.000 0.0501(17) d U . .
C71 C Uani 0.4346(5) 0.16924(15) 0.3666(5) 1.000 0.0617(17) d U . .
C72 C Uani 0.4801(5) 0.19386(14) 0.3306(5) 1.000 0.0677(19) d U . .
C73 C Uani 0.5867(5) 0.19438(14) 0.3262(5) 1.000 0.0705(19) d U . .
C74 C Uani 0.6473(5) 0.17059(13) 0.3641(5) 1.000 0.0566(19) d U . .
C75 C Uani 0.6152(3) 0.08029(10) 0.4000(3) 1.000 0.0335(14) d . A .
C76 C Uani 0.5608(4) 0.05973(11) 0.4498(3) 1.000 0.0361(14) d . . .
C77 C Uani 0.5102(4) 0.03478(11) 0.4073(4) 1.000 0.0398(14) d . . .
C78 C Uani 0.5123(4) 0.03015(11) 0.3166(4) 1.000 0.0402(14) d . . .
C79 C Uani 0.5668(4) 0.05053(13) 0.2679(4) 1.000 0.0493(17) d . . .
C80 C Uani 0.6180(4) 0.07534(12) 0.3100(4) 1.000 0.0478(17) d . . .
C151 C Uiso 0.6712(18) 0.0665(5) 0.9786(12) 0.390 0.035(5) d DP A 2
C152 C Uiso 0.7178(19) 0.0722(6) 1.0627(17) 0.390 0.040(6) d DP A 2
C153 C Uiso 0.7809(14) 0.0973(4) 1.0817(14) 0.390 0.047(7) d DP A 2
C154 C Uiso 0.8017(12) 0.1167(4) 1.0133(12) 0.390 0.027(5) d DP A 2
C149 C Uiso 0.7639(18) 0.1132(6) 0.9255(15) 0.390 0.018(5) d DP A 2
C150 C Uiso 0.694(4) 0.0891(9) 0.918(3) 0.390 0.056(14) d DP A 2
Cl5 Cl Uani 0.4731(3) 0.00392(10) 0.0689(3) 0.540 0.0969(16) d DP . 2
Cl6 Cl Uani 0.2834(7) 0.0092(2) -0.0480(7) 0.540 0.103(3) d DP . 2
C901 C Uani 0.3391(10) 0.0129(5) 0.0631(11) 0.540 0.088(8) d DP . 2
F1 F Uani 0.6227(4) 0.05223(12) 0.7119(5) 1.000 0.129(2) d . . .
F2 F Uani 0.6890(3) 0.01816(8) 0.6189(3) 1.000 0.0730(14) d . . .
F3 F Uani 0.7920(2) 0.05468(7) 0.6854(3) 1.000 0.0616(13) d . . .
F4 F Uani 0.7324(7) 0.01524(12) 0.7642(3) 1.000 0.150(3) d . . .
B1 B Uani 0.7111(7) 0.03423(16) 0.6968(5) 1.000 0.064(3) d . . .
Cl3 Cl Uani 0.2751(5) 0.0119(2) -0.0296(7) 0.460 0.069(2) d DP B 1
Cl4 Cl Uani 0.3796(3) 0.05938(13) 0.0850(3) 0.460 0.0892(18) d DP B 1
C900 C Uani 0.323(2) 0.0227(4) 0.0798(12) 0.460 0.118(11) d DP B 1
Cl7 Cl Uani 0.5479(11) 0.1264(3) 1.1128(8) 0.250 0.128(6) d DP . 3
Cl8 Cl Uani 0.4482(11) 0.1843(3) 1.1194(8) 0.250 0.129(5) d DP . 3
C902 C Uani 0.451(3) 0.1468(5) 1.151(3) 0.250 0.098(11) d DUP . 3
Cl9 Cl Uani 0.6186(8) 0.1495(3) 1.1517(7) 0.280 0.127(5) d DP . 4
Cl10 Cl Uani 0.4006(8) 0.1414(3) 1.1091(9) 0.280 0.135(5) d DP . 4
C903 C Uani 0.5099(15) 0.1285(9) 1.167(3) 0.280 0.137(12) d DUP . 4
Cl11 Cl Uani 0.3710(3) 0.10153(11) 1.1258(4) 0.470 0.1045(19) d DP . 5
Cl12 Cl Uani 0.5275(5) 0.14883(12) 1.1308(3) 0.470 0.0851(19) d DP . 5
C904 C Uani 0.4525(11) 0.1225(3) 1.0688(10) 0.470 0.077(6) d DP . 5
H5 H Uiso 0.81140 0.17270 1.14650 1.000 0.0670 c R . .
H1 H Uiso 0.81570 0.20990 1.02010 1.000 0.0650 c R . .
H2 H Uiso 0.91620 0.25620 1.07770 1.000 0.0550 c R . .
H3 H Uiso 0.97210 0.24780 1.23870 1.000 0.0580 c R . .
H4 H Uiso 0.90880 0.19610 1.28310 1.000 0.0650 c R . .
H15B H Uiso 0.92460 0.05570 0.57880 1.000 0.0360 c R . .
H16A H Uiso 0.96570 0.06970 0.74530 1.000 0.0320 c R . .
H16B H Uiso 1.08450 0.06430 0.73680 1.000 0.0320 c R . .
H17A H Uiso 0.73610 0.10010 0.74570 1.000 0.0390 c R . .
H17B H Uiso 0.64590 0.12350 0.75500 1.000 0.0390 c R . .
H18A H Uiso 0.67860 0.09060 0.58730 1.000 0.0420 c R . .
H18B H Uiso 0.58970 0.11510 0.57390 1.000 0.0420 c R . .
H20 H Uiso 0.81390 0.02950 0.49240 1.000 0.0430 c R . .
H21 H Uiso 0.72120 -0.01000 0.41870 1.000 0.0470 c R . .
H22 H Uiso 0.74290 -0.02060 0.27060 1.000 0.0520 c R . .
H23 H Uiso 0.85880 0.00790 0.19590 1.000 0.0580 c R . .
H24 H Uiso 0.95010 0.04790 0.26860 1.000 0.0530 c R . .
H26 H Uiso 1.11760 0.03320 0.40370 1.000 0.0480 c R . .
H27 H Uiso 1.27980 0.03680 0.35050 1.000 0.0600 c R . .
H28 H Uiso 1.34230 0.08400 0.31060 1.000 0.0690 c R . .
H29 H Uiso 1.24140 0.12720 0.32020 1.000 0.0710 c R . .
H30 H Uiso 1.07930 0.12390 0.37470 1.000 0.0480 c R . .
H32 H Uiso 1.21360 0.06560 0.61870 1.000 0.0450 c R . .
H33 H Uiso 1.38420 0.07930 0.60060 1.000 0.0550 c R . .
H34 H Uiso 1.42450 0.12960 0.57500 1.000 0.0550 c R . .
H35 H Uiso 1.29800 0.16720 0.57130 1.000 0.0520 c R . .
H36 H Uiso 1.12700 0.15360 0.58790 1.000 0.0410 c R . .
H38 H Uiso 1.24370 0.06530 0.86200 1.000 0.0440 c R . .
H39 H Uiso 1.42240 0.07170 0.86080 1.000 0.0560 c R . .
H40 H Uiso 1.49030 0.11980 0.84020 1.000 0.0580 c R . .
H41 H Uiso 1.38100 0.16130 0.81260 1.000 0.0580 c R . .
H42 H Uiso 1.20240 0.15520 0.81040 1.000 0.0420 c R . .
H44 H Uiso 0.93400 0.05260 0.87280 1.000 0.0440 c R . .
H45 H Uiso 0.91790 0.02220 0.99700 1.000 0.0540 c R . .
H46 H Uiso 1.02400 0.03040 1.12710 1.000 0.0560 c R . .
H47 H Uiso 1.13930 0.07120 1.13700 1.000 0.0550 c R . .
H48 H Uiso 1.15480 0.10190 1.01300 1.000 0.0450 c R . .
H50 H Uiso 0.65670 0.08430 0.87130 0.610 0.0500 c RP A 1
H51 H Uiso 0.62750 0.05670 1.00330 0.610 0.0490 c RP A 1
H52 H Uiso 0.73170 0.06180 1.13400 0.610 0.0520 c RP A 1
H53 H Uiso 0.86050 0.09880 1.14650 0.610 0.0440 c RP A 1
H54 H Uiso 0.88840 0.12970 1.02400 0.610 0.0390 c RP A 1
H58 H Uiso 0.60990 0.15310 0.94120 1.000 0.0490 c R . .
H59 H Uiso 0.51220 0.19670 0.95890 1.000 0.0620 c R . .
H60 H Uiso 0.56380 0.24320 0.90230 1.000 0.0570 c R . .
H61 H Uiso 0.71110 0.24560 0.82660 1.000 0.0540 c R . .
H62 H Uiso 0.80650 0.20200 0.80440 1.000 0.0420 c R . .
H64 H Uiso 0.53810 0.15870 0.68840 1.000 0.0470 c R . .
H65 H Uiso 0.44730 0.20450 0.67880 1.000 0.0560 c R . .
H66 H Uiso 0.51950 0.24730 0.61930 1.000 0.0580 c R . .
H67 H Uiso 0.68080 0.24420 0.56490 1.000 0.0660 c R . .
H68 H Uiso 0.77350 0.19860 0.57490 1.000 0.0540 c R . .
H70 H Uiso 0.46160 0.12800 0.42440 1.000 0.0600 c R . .
H71 H Uiso 0.36260 0.16870 0.36780 1.000 0.0740 c R . .
H72 H Uiso 0.43960 0.21040 0.30900 1.000 0.0810 c R . .
H73 H Uiso 0.61760 0.21060 0.29810 1.000 0.0850 c R . .
H74 H Uiso 0.71940 0.17150 0.36400 1.000 0.0680 c R . .
H76 H Uiso 0.55830 0.06270 0.51100 1.000 0.0440 c R . .
H77 H Uiso 0.47450 0.02100 0.44070 1.000 0.0480 c R . .
H78 H Uiso 0.47760 0.01360 0.28860 1.000 0.0480 c R . .
H79 H Uiso 0.56920 0.04760 0.20670 1.000 0.0590 c R . .
H80 H Uiso 0.65480 0.08880 0.27650 1.000 0.0570 c R . .
H8 H Uiso 1.08120 0.29380 1.03520 1.000 0.0620 c R . .
H9 H Uiso 1.21160 0.28740 0.92100 1.000 0.0710 c R . .
H10 H Uiso 1.35260 0.25200 0.98530 1.000 0.0650 c R . .
H11 H Uiso 1.31080 0.23700 1.13830 1.000 0.0580 c R . .
H12 H Uiso 1.14630 0.26380 1.17060 1.000 0.0570 c R . .
H15A H Uiso 1.04220 0.05130 0.56250 1.000 0.0360 c R . .
H150 H Uiso 0.65470 0.08780 0.86320 0.390 0.0670 c RP A 2
H151 H Uiso 0.62960 0.04940 0.96380 0.390 0.0420 c RP A 2
H152 H Uiso 0.70630 0.05860 1.10870 0.390 0.0480 c RP A 2
H153 H Uiso 0.80920 0.10100 1.14000 0.390 0.0560 c RP A 2
H154 H Uiso 0.84450 0.13350 1.02760 0.390 0.0330 c RP A 2
H90C H Uiso 0.30430 -0.00080 0.10170 0.540 0.1050 c RP . 2
H90D H Uiso 0.33010 0.03380 0.08360 0.540 0.1050 c RP . 2
H90A H Uiso 0.26570 0.02230 0.11790 0.460 0.1400 c RP B 1
H90B H Uiso 0.37400 0.00780 0.10300 0.460 0.1400 c RP B 1
H90E H Uiso 0.45710 0.14570 1.21580 0.250 0.1170 c RP . 3
H90F H Uiso 0.38500 0.13730 1.12970 0.250 0.1170 c RP . 3
H90G H Uiso 0.52180 0.10750 1.14870 0.280 0.1660 c RP . 4
H90H H Uiso 0.49950 0.12830 1.22980 0.280 0.1660 c RP . 4
H90I H Uiso 0.41160 0.13330 1.02130 0.470 0.0910 c RP . 5
H90J H Uiso 0.49850 0.10860 1.04090 0.470 0.0910 c RP . 5


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

# 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
Mo1 As1 2.5632(6) . . yes
Mo1 As2 2.6770(8) . . yes
Mo1 C1 2.354(6) . . yes
Mo1 C2 2.363(5) . . yes
Mo1 C3 2.328(6) . . yes
Mo1 C4 2.298(6) . . yes
Mo1 C5 2.308(6) . . yes
Mo1 C6 1.985(6) . . yes
Mo1 C7 1.981(5) . . yes
Mo2 As1 2.6515(6) . . yes
Mo2 As2 2.5809(7) . . yes
Mo2 C8 2.321(5) . . yes
Mo2 C9 2.285(6) . . yes
Mo2 C10 2.312(6) . . yes
Mo2 C11 2.355(6) . . yes
Mo2 C12 2.375(6) . . yes
Mo2 C13 1.986(5) . . yes
Mo2 C14 1.994(6) . . yes
As1 As2 2.3097(9) . . yes
As1 Cu3 2.5295(8) . . yes
Cu1 Cl1 2.2578(11) . . yes
Cu1 P1 2.2311(11) . . yes
Cu1 P6 2.2359(12) . . yes
Cu2 Cl1 2.5187(12) . . yes
Cu2 Cl2 2.3904(11) . . yes
Cu2 P2 2.2650(11) . . yes
Cu2 P5 2.2482(12) . . yes
Cu3 Cl2 2.3343(11) . . yes
Cu3 P3 2.2507(11) . . yes
Cu3 P4 2.2600(13) . . yes
Cl5 Cl5 2.264(6) . 3_655 yes
Cl5 C901 1.765(14) . . yes
Cl6 C901 1.762(19) . . yes
Cl3 C900 1.77(2) . . yes
Cl4 C900 1.76(2) . . yes
Cl7 C902 1.68(4) . . yes
Cl8 C902 1.70(3) . . yes
Cl9 C903 1.71(3) . . yes
Cl10 C903 1.68(3) . . yes
Cl11 C904 1.683(15) . . yes
Cl12 C904 1.719(15) . . yes
P1 C15 1.836(5) . . yes
P1 C19 1.828(4) . . yes
P1 C25 1.822(5) . . yes
P2 C15 1.844(4) . . yes
P2 C31 1.825(4) . . yes
P2 C16 1.839(4) . . yes
P3 C37 1.824(4) . . yes
P3 C16 1.836(4) . . yes
P3 C43 1.818(4) . . yes
P4 C17 1.840(4) . . yes
P4 C49 1.919(16) . . yes
P4 C57 1.824(5) . . yes
P4 C149 1.70(2) . . yes
P5 C17 1.828(5) . . yes
P5 C63 1.824(4) . . yes
P5 C18 1.845(5) . . yes
P6 C18 1.824(5) . . yes
P6 C69 1.827(5) . . yes
P6 C75 1.828(4) . . yes
F1 B1 1.418(10) . . yes
F2 B1 1.370(9) . . yes
F3 B1 1.394(9) . . yes
F4 B1 1.316(9) . . yes
O1 C6 1.146(8) . . yes
O2 C7 1.143(7) . . yes
O3 C13 1.148(6) . . yes
O4 C14 1.141(7) . . yes
C1 C5 1.405(8) . . no
C1 C2 1.416(8) . . no
C2 C3 1.397(8) . . no
C3 C4 1.415(8) . . no
C4 C5 1.423(8) . . no
C8 C9 1.424(9) . . no
C8 C12 1.401(8) . . no
C9 C10 1.415(9) . . no
C10 C11 1.397(8) . . no
C11 C12 1.416(7) . . no
C19 C20 1.401(6) . . no
C19 C24 1.373(7) . . no
C20 C21 1.393(7) . . no
C21 C22 1.381(8) . . no
C22 C23 1.376(8) . . no
C23 C24 1.396(8) . . no
C25 C30 1.381(7) . . no
C25 C26 1.384(7) . . no
C26 C27 1.382(7) . . no
C27 C28 1.376(9) . . no
C28 C29 1.371(9) . . no
C29 C30 1.386(8) . . no
C31 C36 1.383(6) . . no
C31 C32 1.391(6) . . no
C32 C33 1.385(7) . . no
C33 C34 1.372(8) . . no
C34 C35 1.381(8) . . no
C35 C36 1.385(7) . . no
C37 C42 1.390(6) . . no
C37 C38 1.393(6) . . no
C38 C39 1.392(7) . . no
C39 C40 1.374(8) . . no
C40 C41 1.382(8) . . no
C41 C42 1.387(7) . . no
C43 C48 1.388(6) . . no
C43 C44 1.401(6) . . no
C44 C45 1.386(7) . . no
C45 C46 1.382(8) . . no
C46 C47 1.380(8) . . no
C47 C48 1.391(7) . . no
C49 C54 1.400(18) . . no
C49 C50 1.42(3) . . no
C50 C51 1.42(3) . . no
C51 C52 1.386(18) . . no
C52 C53 1.376(17) . . no
C53 C54 1.389(13) . . no
C57 C58 1.391(7) . . no
C57 C62 1.391(6) . . no
C58 C59 1.382(7) . . no
C59 C60 1.385(7) . . no
C60 C61 1.373(8) . . no
C61 C62 1.382(7) . . no
C63 C68 1.387(7) . . no
C63 C64 1.391(7) . . no
C64 C65 1.389(7) . . no
C65 C66 1.373(8) . . no
C66 C67 1.375(8) . . no
C67 C68 1.393(7) . . no
C69 C70 1.390(7) . . no
C69 C74 1.385(8) . . no
C70 C71 1.382(9) . . no
C71 C72 1.358(9) . . no
C72 C73 1.382(9) . . no
C73 C74 1.389(9) . . no
C75 C80 1.371(7) . . no
C75 C76 1.395(6) . . no
C76 C77 1.393(7) . . no
C77 C78 1.378(8) . . no
C78 C79 1.381(8) . . no
C79 C80 1.389(8) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C15 H15A 0.9700 . . no
C15 H15B 0.9700 . . no
C16 H16A 0.9700 . . no
C16 H16B 0.9700 . . no
C17 H17A 0.9700 . . no
C17 H17B 0.9700 . . no
C18 H18A 0.9700 . . no
C18 H18B 0.9700 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C26 H26 0.9300 . . no
C27 H27 0.9300 . . no
C28 H28 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C32 H32 0.9300 . . no
C33 H33 0.9300 . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
C36 H36 0.9300 . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C41 H41 0.9300 . . no
C42 H42 0.9300 . . no
C44 H44 0.9300 . . no
C45 H45 0.9300 . . no
C46 H46 0.9300 . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no
C149 C154 1.37(3) . . no
C149 C150 1.38(5) . . no
C50 H50 0.9300 . . no
C150 C151 1.39(5) . . no
C151 C152 1.37(3) . . no
C51 H51 0.9300 . . no
C152 C153 1.38(3) . . no
C52 H52 0.9300 . . no
C153 C154 1.37(3) . . no
C53 H53 0.9300 . . no
C54 H54 0.9300 . . no
C58 H58 0.9300 . . no
C59 H59 0.9300 . . no
C60 H60 0.9300 . . no
C61 H61 0.9300 . . no
C62 H62 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65 0.9300 . . no
C66 H66 0.9300 . . no
C67 H67 0.9300 . . no
C68 H68 0.9300 . . no
C70 H70 0.9300 . . no
C71 H71 0.9300 . . no
C72 H72 0.9300 . . no
C73 H73 0.9300 . . no
C74 H74 0.9300 . . no
C76 H76 0.9300 . . no
C77 H77 0.9300 . . no
C78 H78 0.9300 . . no
C79 H79 0.9300 . . no
C80 H80 0.9300 . . no
C150 H150 0.9300 . . no
C151 H151 0.9300 . . no
C152 H152 0.9300 . . no
C153 H153 0.9300 . . no
C154 H154 0.9300 . . no
C901 H90D 0.9700 . . no
C901 H90C 0.9700 . . no
C900 H90B 0.9700 . . no
C900 H90A 0.9700 . . no
C902 H90F 0.9700 . . no
C902 H90E 0.9700 . . no
C903 H90H 0.9600 . . no
C903 H90G 0.9700 . . no
C904 H90I 0.9700 . . no
C904 H90J 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
As1 Mo1 As2 52.25(2) . . . yes
As1 Mo1 C1 87.12(15) . . . yes
As1 Mo1 C2 103.30(15) . . . yes
As1 Mo1 C3 137.93(15) . . . yes
As1 Mo1 C4 142.57(16) . . . yes
As1 Mo1 C5 106.83(15) . . . yes
As1 Mo1 C6 122.19(18) . . . yes
As1 Mo1 C7 89.30(17) . . . yes
As2 Mo1 C1 138.82(15) . . . yes
As2 Mo1 C2 138.04(14) . . . yes
As2 Mo1 C3 149.47(15) . . . yes
As2 Mo1 C4 161.08(15) . . . yes
As2 Mo1 C5 151.44(14) . . . yes
As2 Mo1 C6 70.62(18) . . . yes
As2 Mo1 C7 77.7(2) . . . yes
C1 Mo1 C2 34.9(2) . . . yes
C1 Mo1 C3 58.2(2) . . . yes
C1 Mo1 C4 59.1(2) . . . yes
C1 Mo1 C5 35.1(2) . . . yes
C1 Mo1 C6 146.3(2) . . . yes
C1 Mo1 C7 112.2(3) . . . yes
C2 Mo1 C3 34.7(2) . . . yes
C2 Mo1 C4 58.7(2) . . . yes
C2 Mo1 C5 58.38(19) . . . yes
C2 Mo1 C6 114.8(2) . . . yes
C2 Mo1 C7 141.7(3) . . . yes
C3 Mo1 C4 35.62(19) . . . yes
C3 Mo1 C5 58.9(2) . . . yes
C3 Mo1 C6 88.1(2) . . . yes
C3 Mo1 C7 123.9(2) . . . yes
C4 Mo1 C5 36.0(2) . . . yes
C4 Mo1 C6 95.1(2) . . . yes
C4 Mo1 C7 89.4(2) . . . yes
C5 Mo1 C6 129.7(2) . . . yes
C5 Mo1 C7 83.4(3) . . . yes
C6 Mo1 C7 86.5(3) . . . yes
As1 Mo2 As2 52.37(2) . . . yes
As1 Mo2 C8 147.64(16) . . . yes
As1 Mo2 C9 161.77(15) . . . yes
As1 Mo2 C10 152.53(15) . . . yes
As1 Mo2 C11 139.06(14) . . . yes
As1 Mo2 C12 137.16(13) . . . yes
As1 Mo2 C13 71.58(13) . . . yes
As1 Mo2 C14 80.74(14) . . . yes
As2 Mo2 C8 141.86(15) . . . yes
As2 Mo2 C9 140.95(16) . . . yes
As2 Mo2 C10 105.10(15) . . . yes
As2 Mo2 C11 88.56(14) . . . yes
As2 Mo2 C12 107.19(13) . . . yes
As2 Mo2 C13 123.41(13) . . . yes
As2 Mo2 C14 86.51(14) . . . yes
C8 Mo2 C9 36.0(2) . . . yes
C8 Mo2 C10 59.6(2) . . . yes
C8 Mo2 C11 58.5(2) . . . yes
C8 Mo2 C12 34.7(2) . . . yes
C8 Mo2 C13 83.7(2) . . . yes
C8 Mo2 C14 121.7(2) . . . yes
C9 Mo2 C10 35.8(2) . . . yes
C9 Mo2 C11 58.6(2) . . . yes
C9 Mo2 C12 58.4(2) . . . yes
C9 Mo2 C13 95.3(2) . . . yes
C9 Mo2 C14 87.3(2) . . . yes
C10 Mo2 C11 34.8(2) . . . yes
C10 Mo2 C12 58.2(2) . . . yes
C10 Mo2 C13 130.8(2) . . . yes
C10 Mo2 C14 82.5(2) . . . yes
C11 Mo2 C12 34.82(18) . . . yes
C11 Mo2 C13 141.68(19) . . . yes
C11 Mo2 C14 112.1(2) . . . yes
C12 Mo2 C13 108.90(18) . . . yes
C12 Mo2 C14 140.36(19) . . . yes
C13 Mo2 C14 92.2(2) . . . yes
Mo1 As1 Mo2 71.05(2) . . . yes
Mo1 As1 As2 66.41(2) . . . yes
Mo1 As1 Cu3 147.93(3) . . . yes
Mo2 As1 As2 62.25(2) . . . yes
Mo2 As1 Cu3 139.76(3) . . . yes
As2 As1 Cu3 128.87(3) . . . yes
Mo1 As2 Mo2 70.38(2) . . . yes
Mo1 As2 As1 61.34(2) . . . yes
Mo2 As2 As1 65.39(2) . . . yes
Cl1 Cu1 P1 120.50(5) . . . yes
Cl1 Cu1 P6 117.73(5) . . . yes
P1 Cu1 P6 120.47(5) . . . yes
Cl1 Cu2 Cl2 99.26(4) . . . yes
Cl1 Cu2 P2 108.21(4) . . . yes
Cl1 Cu2 P5 108.02(4) . . . yes
Cl2 Cu2 P2 109.36(4) . . . yes
Cl2 Cu2 P5 106.09(4) . . . yes
P2 Cu2 P5 123.26(4) . . . yes
As1 Cu3 Cl2 100.63(3) . . . yes
As1 Cu3 P3 106.57(4) . . . yes
As1 Cu3 P4 106.21(4) . . . yes
Cl2 Cu3 P3 115.37(4) . . . yes
Cl2 Cu3 P4 111.77(5) . . . yes
P3 Cu3 P4 114.69(4) . . . yes
Cu1 Cl1 Cu2 72.44(3) . . . yes
Cu2 Cl2 Cu3 85.84(4) . . . yes
Cl5 Cl5 C901 111.5(6) 3_655 . . yes
Cu1 P1 C19 115.15(14) . . . yes
Cu1 P1 C25 120.91(15) . . . yes
C15 P1 C19 104.6(2) . . . yes
C15 P1 C25 104.6(2) . . . yes
C19 P1 C25 104.4(2) . . . yes
Cu1 P1 C15 105.71(15) . . . yes
Cu2 P2 C15 118.08(16) . . . yes
Cu2 P2 C31 113.46(13) . . . yes
C15 P2 C16 97.96(19) . . . yes
C15 P2 C31 104.8(2) . . . yes
C16 P2 C31 104.42(19) . . . yes
Cu2 P2 C16 116.12(13) . . . yes
Cu3 P3 C16 112.27(13) . . . yes
Cu3 P3 C37 118.97(14) . . . yes
C16 P3 C37 103.48(19) . . . yes
C16 P3 C43 102.68(19) . . . yes
Cu3 P3 C43 114.96(14) . . . yes
C37 P3 C43 102.57(19) . . . yes
Cu3 P4 C49 114.6(5) . . . yes
Cu3 P4 C57 115.39(16) . . . yes
Cu3 P4 C17 114.54(14) . . . yes
C17 P4 C49 104.4(5) . . . yes
C17 P4 C57 103.2(2) . . . yes
Cu3 P4 C149 117.9(8) . . . yes
C49 P4 C57 103.3(5) . . . yes
C57 P4 C149 103.9(8) . . . yes
C17 P4 C149 99.7(8) . . . yes
Cu2 P5 C17 112.81(13) . . . yes
Cu2 P5 C18 115.99(16) . . . yes
C17 P5 C18 98.2(2) . . . yes
C17 P5 C63 104.4(2) . . . yes
Cu2 P5 C63 118.89(14) . . . yes
C18 P5 C63 104.0(2) . . . yes
Cu1 P6 C69 117.03(17) . . . yes
Cu1 P6 C75 119.56(14) . . . yes
Cu1 P6 C18 106.49(17) . . . yes
C18 P6 C75 103.2(2) . . . yes
C69 P6 C75 102.4(2) . . . yes
C18 P6 C69 106.8(2) . . . yes
Mo1 C1 C5 70.7(4) . . . yes
C2 C1 C5 107.7(5) . . . no
Mo1 C1 C2 72.9(3) . . . yes
Mo1 C2 C3 71.3(3) . . . yes
C1 C2 C3 108.2(5) . . . no
Mo1 C2 C1 72.2(3) . . . yes
Mo1 C3 C4 71.0(3) . . . yes
C2 C3 C4 108.8(5) . . . no
Mo1 C3 C2 74.0(3) . . . yes
Mo1 C4 C5 72.4(4) . . . yes
C3 C4 C5 106.9(5) . . . no
Mo1 C4 C3 73.3(4) . . . yes
Mo1 C5 C1 74.3(4) . . . yes
C1 C5 C4 108.4(5) . . . no
Mo1 C5 C4 71.6(4) . . . yes
Mo1 C6 O1 175.8(5) . . . yes
Mo1 C7 O2 174.7(6) . . . yes
Mo2 C8 C12 74.8(3) . . . yes
C9 C8 C12 107.1(5) . . . no
Mo2 C8 C9 70.6(3) . . . yes
Mo2 C9 C8 73.4(3) . . . yes
C8 C9 C10 108.3(5) . . . no
Mo2 C9 C10 73.1(3) . . . yes
Mo2 C10 C9 71.1(4) . . . yes
C9 C10 C11 107.7(5) . . . no
Mo2 C10 C11 74.3(3) . . . yes
Mo2 C11 C10 70.9(3) . . . yes
Mo2 C11 C12 73.4(3) . . . yes
C10 C11 C12 108.4(5) . . . no
Mo2 C12 C8 70.5(3) . . . yes
Mo2 C12 C11 71.8(3) . . . yes
C8 C12 C11 108.5(5) . . . no
Mo2 C13 O3 174.0(4) . . . yes
Mo2 C14 O4 172.8(4) . . . yes
P1 C15 P2 111.4(2) . . . yes
P2 C16 P3 114.6(2) . . . yes
P4 C17 P5 116.4(2) . . . yes
P5 C18 P6 114.0(3) . . . yes
P1 C19 C20 120.6(3) . . . yes
P1 C19 C24 120.0(3) . . . yes
C20 C19 C24 119.1(4) . . . no
C19 C20 C21 119.7(4) . . . no
C20 C21 C22 120.4(5) . . . no
C21 C22 C23 120.0(5) . . . no
C22 C23 C24 119.8(5) . . . no
C19 C24 C23 121.0(5) . . . no
P1 C25 C26 122.1(4) . . . yes
C26 C25 C30 119.5(5) . . . no
P1 C25 C30 118.4(4) . . . yes
C25 C26 C27 120.5(5) . . . no
C26 C27 C28 119.8(5) . . . no
C27 C28 C29 120.0(5) . . . no
C28 C29 C30 120.6(6) . . . no
C25 C30 C29 119.7(5) . . . no
P2 C31 C32 122.1(3) . . . yes
C32 C31 C36 119.6(4) . . . no
P2 C31 C36 118.3(3) . . . yes
C31 C32 C33 120.0(4) . . . no
C32 C33 C34 119.6(5) . . . no
C33 C34 C35 121.2(5) . . . no
C34 C35 C36 119.0(5) . . . no
C31 C36 C35 120.5(4) . . . no
P3 C37 C42 119.3(3) . . . yes
C38 C37 C42 119.5(4) . . . no
P3 C37 C38 121.3(3) . . . yes
C37 C38 C39 120.1(4) . . . no
C38 C39 C40 119.9(5) . . . no
C39 C40 C41 120.5(5) . . . no
C40 C41 C42 120.1(5) . . . no
C37 C42 C41 120.0(4) . . . no
P3 C43 C44 122.4(3) . . . yes
C44 C43 C48 118.1(4) . . . no
P3 C43 C48 119.3(3) . . . yes
C43 C44 C45 120.5(4) . . . no
C44 C45 C46 120.2(5) . . . no
C45 C46 C47 120.3(5) . . . no
C46 C47 C48 119.3(5) . . . no
C43 C48 C47 121.5(5) . . . no
P4 C49 C54 115.6(11) . . . yes
C50 C49 C54 125.5(15) . . . no
P4 C49 C50 118.6(13) . . . yes
C49 C50 C51 111.4(17) . . . no
C50 C51 C52 124.8(13) . . . no
C51 C52 C53 119.5(11) . . . no
C52 C53 C54 120.3(10) . . . no
C49 C54 C53 117.8(11) . . . no
P4 C57 C62 118.0(4) . . . yes
C58 C57 C62 118.9(4) . . . no
P4 C57 C58 123.0(3) . . . yes
C57 C58 C59 120.5(5) . . . no
C58 C59 C60 120.0(5) . . . no
C59 C60 C61 119.8(5) . . . no
C60 C61 C62 120.7(5) . . . no
C57 C62 C61 120.1(5) . . . no
P5 C63 C64 122.8(3) . . . yes
P5 C63 C68 118.5(3) . . . yes
C64 C63 C68 118.7(4) . . . no
C63 C64 C65 120.5(5) . . . no
C64 C65 C66 120.2(5) . . . no
C65 C66 C67 120.0(5) . . . no
C66 C67 C68 120.2(5) . . . no
C63 C68 C67 120.4(5) . . . no
P6 C69 C70 121.9(4) . . . yes
C70 C69 C74 118.0(5) . . . no
P6 C69 C74 120.0(4) . . . yes
C69 C70 C71 120.6(5) . . . no
C70 C71 C72 120.7(6) . . . no
C71 C72 C73 119.9(6) . . . no
C72 C73 C74 119.6(6) . . . no
C69 C74 C73 121.0(6) . . . no
P6 C75 C80 117.6(3) . . . yes
C76 C75 C80 119.0(4) . . . no
P6 C75 C76 123.4(3) . . . yes
C75 C76 C77 119.6(4) . . . no
C76 C77 C78 121.1(5) . . . no
C77 C78 C79 119.0(5) . . . no
C78 C79 C80 120.2(5) . . . no
C75 C80 C79 121.1(5) . . . no
Mo1 C1 H1 122.00 . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
C3 C2 H2 126.00 . . . no
C1 C2 H2 126.00 . . . no
Mo1 C2 H2 122.00 . . . no
Mo1 C3 H3 121.00 . . . no
C4 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 127.00 . . . no
Mo1 C4 H4 120.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mo1 C5 H5 120.00 . . . no
C12 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mo2 C8 H8 120.00 . . . no
C10 C9 H9 126.00 . . . no
C8 C9 H9 126.00 . . . no
Mo2 C9 H9 120.00 . . . no
Mo2 C10 H10 120.00 . . . no
C9 C10 H10 126.00 . . . no
C11 C10 H10 126.00 . . . no
C12 C11 H11 126.00 . . . no
C10 C11 H11 126.00 . . . no
Mo2 C11 H11 122.00 . . . no
Mo2 C12 H12 124.00 . . . no
C11 C12 H12 126.00 . . . no
C8 C12 H12 126.00 . . . no
P1 C15 H15A 109.00 . . . no
P1 C15 H15B 109.00 . . . no
P2 C15 H15A 109.00 . . . no
H15A C15 H15B 108.00 . . . no
P2 C15 H15B 109.00 . . . no
P3 C16 H16B 109.00 . . . no
P2 C16 H16B 109.00 . . . no
P3 C16 H16A 109.00 . . . no
H16A C16 H16B 108.00 . . . no
P2 C16 H16A 109.00 . . . no
P4 C17 H17A 108.00 . . . no
P4 C17 H17B 108.00 . . . no
P5 C17 H17B 108.00 . . . no
H17A C17 H17B 107.00 . . . no
P5 C17 H17A 108.00 . . . no
P6 C18 H18B 109.00 . . . no
P5 C18 H18B 109.00 . . . no
P6 C18 H18A 109.00 . . . no
P5 C18 H18A 109.00 . . . no
H18A C18 H18B 108.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C22 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C19 C24 H24 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C28 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 120.00 . . . no
C25 C30 H30 120.00 . . . no
C33 C32 H32 120.00 . . . no
C31 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C34 H34 119.00 . . . no
C36 C35 H35 120.00 . . . no
C34 C35 H35 120.00 . . . no
C31 C36 H36 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C40 C39 H39 120.00 . . . no
C38 C39 H39 120.00 . . . no
C41 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C42 C41 H41 120.00 . . . no
C40 C41 H41 120.00 . . . no
C37 C42 H42 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C44 H44 120.00 . . . no
C45 C44 H44 120.00 . . . no
C46 C45 H45 120.00 . . . no
C44 C45 H45 120.00 . . . no
C47 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C43 C48 H48 119.00 . . . no
C47 C48 H48 119.00 . . . no
P4 C149 C150 129(2) . . . yes
P4 C149 C154 121.3(18) . . . yes
C150 C149 C154 110(3) . . . no
C149 C150 C151 131(4) . . . no
C49 C50 H50 124.00 . . . no
C51 C50 H50 124.00 . . . no
C50 C51 H51 118.00 . . . no
C150 C151 C152 112(3) . . . no
C52 C51 H51 118.00 . . . no
C151 C152 C153 122(2) . . . no
C53 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C152 C153 C154 119(2) . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C49 C54 H54 121.00 . . . no
C53 C54 H54 121.00 . . . no
C149 C154 C153 124.9(18) . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C61 C60 H60 120.00 . . . no
C59 C60 H60 120.00 . . . no
C62 C61 H61 120.00 . . . no
C60 C61 H61 120.00 . . . no
C57 C62 H62 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C66 C65 H65 120.00 . . . no
C64 C65 H65 120.00 . . . no
C65 C66 H66 120.00 . . . no
C67 C66 H66 120.00 . . . no
C68 C67 H67 120.00 . . . no
C66 C67 H67 120.00 . . . no
C63 C68 H68 120.00 . . . no
C67 C68 H68 120.00 . . . no
C71 C70 H70 120.00 . . . no
C69 C70 H70 120.00 . . . no
C72 C71 H71 120.00 . . . no
C70 C71 H71 120.00 . . . no
C71 C72 H72 120.00 . . . no
C73 C72 H72 120.00 . . . no
C72 C73 H73 120.00 . . . no
C74 C73 H73 120.00 . . . no
C73 C74 H74 120.00 . . . no
C69 C74 H74 119.00 . . . no
C75 C76 H76 120.00 . . . no
C77 C76 H76 120.00 . . . no
C78 C77 H77 119.00 . . . no
C76 C77 H77 119.00 . . . no
C77 C78 H78 121.00 . . . no
C79 C78 H78 120.00 . . . no
C80 C79 H79 120.00 . . . no
C78 C79 H79 120.00 . . . no
C75 C80 H80 120.00 . . . no
C79 C80 H80 119.00 . . . no
C151 C150 H150 114.00 . . . no
C149 C150 H150 115.00 . . . no
C150 C151 H151 124.00 . . . no
C152 C151 H151 124.00 . . . no
C153 C152 H152 119.00 . . . no
C151 C152 H152 119.00 . . . no
C152 C153 H153 120.00 . . . no
C154 C153 H153 121.00 . . . no
C149 C154 H154 117.00 . . . no
C153 C154 H154 118.00 . . . no
Cl5 C901 Cl6 109.9(9) . . . yes
Cl5 C901 H90C 110.00 . . . no
Cl5 C901 H90D 110.00 . . . no
Cl6 C901 H90C 110.00 . . . no
Cl6 C901 H90D 110.00 . . . no
H90C C901 H90D 108.00 . . . no
F1 B1 F2 108.1(7) . . . yes
F1 B1 F3 106.7(5) . . . yes
F1 B1 F4 109.9(7) . . . yes
F2 B1 F3 108.8(6) . . . yes
F2 B1 F4 110.3(6) . . . yes
F3 B1 F4 112.9(7) . . . yes
Cl3 C900 Cl4 113.2(10) . . . yes
Cl3 C900 H90A 109.00 . . . no
Cl3 C900 H90B 109.00 . . . no
Cl4 C900 H90A 109.00 . . . no
Cl4 C900 H90B 109.00 . . . no
H90A C900 H90B 108.00 . . . no
Cl7 C902 Cl8 114(2) . . . yes
Cl7 C902 H90E 109.00 . . . no
Cl7 C902 H90F 109.00 . . . no
Cl8 C902 H90E 109.00 . . . no
Cl8 C902 H90F 109.00 . . . no
H90E C902 H90F 107.00 . . . no
Cl9 C903 Cl10 114(2) . . . yes
Cl9 C903 H90G 108.00 . . . no
Cl9 C903 H90H 109.00 . . . no
Cl10 C903 H90G 108.00 . . . no
Cl10 C903 H90H 109.00 . . . no
H90G C903 H90H 108.00 . . . no
Cl11 C904 Cl12 115.7(9) . . . yes
Cl11 C904 H90I 108.00 . . . no
Cl11 C904 H90J 108.00 . . . no
Cl12 C904 H90I 108.00 . . . no
Cl12 C904 H90J 108.00 . . . no
H90I C904 H90J 107.00 . . . 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
As2 Mo1 As1 Mo2 -67.21(2) . . . . no
C1 Mo1 As1 Mo2 105.55(15) . . . . no
C2 Mo1 As1 Mo2 74.35(13) . . . . no
C3 Mo1 As1 Mo2 73.0(2) . . . . no
C4 Mo1 As1 Mo2 129.7(2) . . . . no
C5 Mo1 As1 Mo2 134.93(15) . . . . no
C6 Mo1 As1 Mo2 -56.8(2) . . . . no
C7 Mo1 As1 Mo2 -142.2(2) . . . . no
C1 Mo1 As1 As2 172.76(15) . . . . no
C2 Mo1 As1 As2 141.56(13) . . . . no
C3 Mo1 As1 As2 140.2(2) . . . . no
C4 Mo1 As1 As2 -163.1(2) . . . . no
C5 Mo1 As1 As2 -157.87(15) . . . . no
C6 Mo1 As1 As2 10.4(2) . . . . no
C7 Mo1 As1 As2 -75.0(2) . . . . no
As2 Mo1 As1 Cu3 126.35(6) . . . . no
C1 Mo1 As1 Cu3 -60.89(16) . . . . no
C2 Mo1 As1 Cu3 -92.09(14) . . . . no
C3 Mo1 As1 Cu3 -93.5(2) . . . . no
C4 Mo1 As1 Cu3 -36.8(2) . . . . no
C5 Mo1 As1 Cu3 -31.52(16) . . . . no
C6 Mo1 As1 Cu3 136.8(2) . . . . no
C7 Mo1 As1 Cu3 51.4(2) . . . . no
As1 Mo1 C1 C5 125.2(3) . . . . no
As2 Mo1 C1 C5 133.9(3) . . . . no
C2 Mo1 C1 C5 -116.5(5) . . . . no
C3 Mo1 C1 C5 -79.9(4) . . . . no
C4 Mo1 C1 C5 -38.0(3) . . . . no
C6 Mo1 C1 C5 -82.4(5) . . . . no
C7 Mo1 C1 C5 37.1(4) . . . . no
As2 Mo1 C5 C4 146.9(3) . . . . no
C1 Mo1 C5 C4 -116.1(5) . . . . no
C2 Mo1 C5 C4 -79.1(3) . . . . no
C3 Mo1 C5 C4 -38.3(3) . . . . no
C6 Mo1 C5 C4 18.3(4) . . . . no
C7 Mo1 C5 C4 98.2(3) . . . . no
As1 Mo1 C2 C1 64.6(3) . . . . no
As2 Mo1 C2 C1 111.9(3) . . . . no
C3 Mo1 C2 C1 -117.0(5) . . . . no
C4 Mo1 C2 C1 -79.6(4) . . . . no
C5 Mo1 C2 C1 -37.2(3) . . . . no
C6 Mo1 C2 C1 -160.0(4) . . . . no
C7 Mo1 C2 C1 -41.6(5) . . . . no
As1 Mo1 C2 C3 -178.4(3) . . . . no
As2 Mo1 C2 C3 -131.1(3) . . . . no
C1 Mo1 C2 C3 117.0(5) . . . . no
C4 Mo1 C2 C3 37.4(3) . . . . no
As1 Mo1 As2 Mo2 72.00(2) . . . . no
C1 Mo1 As2 Mo2 61.0(2) . . . . no
C2 Mo1 As2 Mo2 7.2(2) . . . . no
C3 Mo1 As2 Mo2 -50.4(3) . . . . no
C5 Mo1 As2 Mo2 121.0(3) . . . . no
C6 Mo1 As2 Mo2 -98.67(18) . . . . no
C7 Mo1 As2 Mo2 170.79(19) . . . . no
C1 Mo1 As2 As1 -11.0(2) . . . . no
C2 Mo1 As2 As1 -64.8(2) . . . . no
C3 Mo1 As2 As1 -122.4(3) . . . . no
C5 Mo1 As2 As1 49.0(3) . . . . no
C6 Mo1 As2 As1 -170.67(18) . . . . no
C7 Mo1 As2 As1 98.79(19) . . . . no
As1 Mo1 C3 C4 119.3(3) . . . . no
As2 Mo1 C3 C4 -146.2(3) . . . . no
C1 Mo1 C3 C4 80.0(4) . . . . no
C2 Mo1 C3 C4 116.9(5) . . . . no
C5 Mo1 C3 C4 38.7(4) . . . . no
C6 Mo1 C3 C4 -101.4(4) . . . . no
C7 Mo1 C3 C4 -16.9(5) . . . . no
C3 Mo1 C1 C2 36.6(3) . . . . no
C4 Mo1 C1 C2 78.5(4) . . . . no
C5 Mo1 C1 C2 116.5(5) . . . . no
As1 Mo1 C4 C3 -105.9(4) . . . . no
C1 Mo1 C4 C3 -77.4(4) . . . . no
C2 Mo1 C4 C3 -36.4(3) . . . . no
C5 Mo1 C4 C3 -114.4(5) . . . . no
C6 Mo1 C4 C3 79.6(4) . . . . no
C7 Mo1 C4 C3 166.0(4) . . . . no
As1 Mo1 C4 C5 8.5(4) . . . . no
C1 Mo1 C4 C5 37.0(3) . . . . no
C2 Mo1 C4 C5 78.0(3) . . . . no
C3 Mo1 C4 C5 114.4(5) . . . . no
C6 Mo1 C4 C5 -166.0(3) . . . . no
C7 Mo1 C4 C5 -79.6(4) . . . . no
C6 Mo1 C2 C3 -43.0(4) . . . . no
C7 Mo1 C2 C3 75.4(5) . . . . no
As2 Mo1 C1 C2 -109.6(3) . . . . no
As1 Mo1 C5 C1 -58.5(3) . . . . no
As2 Mo1 C5 C1 -97.1(4) . . . . no
C2 Mo1 C5 C1 37.0(3) . . . . no
C3 Mo1 C5 C1 77.8(4) . . . . no
C4 Mo1 C5 C1 116.1(5) . . . . no
C6 Mo1 C5 C1 134.4(4) . . . . no
C7 Mo1 C5 C1 -145.8(4) . . . . no
As1 Mo1 C5 C4 -174.6(3) . . . . no
C7 Mo1 C3 C2 -133.8(4) . . . . no
C1 Mo1 C3 C2 -36.9(3) . . . . no
As1 Mo1 C3 C2 2.4(4) . . . . no
C5 Mo1 C2 C3 79.9(4) . . . . no
C6 Mo1 C3 C2 141.8(4) . . . . no
As1 Mo1 C1 C2 -118.3(3) . . . . no
C5 Mo1 C3 C2 -78.2(4) . . . . no
As2 Mo1 C3 C2 97.0(4) . . . . no
C6 Mo1 C1 C2 34.1(6) . . . . no
C4 Mo1 C3 C2 -116.9(5) . . . . no
C7 Mo1 C1 C2 153.6(4) . . . . no
C10 Mo2 C8 C9 37.8(3) . . . . no
C11 Mo2 As1 As2 -20.4(2) . . . . no
C10 Mo2 As1 As2 39.7(3) . . . . no
As2 Mo2 C8 C9 112.7(3) . . . . no
C8 Mo2 As1 As2 -129.7(3) . . . . no
C9 Mo2 As2 As1 -162.4(2) . . . . no
C11 Mo2 C8 C12 -36.2(3) . . . . no
C14 Mo2 As2 Mo1 -147.61(15) . . . . no
C10 Mo2 C8 C12 -77.0(4) . . . . no
C8 Mo2 As2 As1 138.2(3) . . . . no
As1 Mo2 C8 C9 -147.9(3) . . . . no
C9 Mo2 C12 C11 -79.2(4) . . . . no
C10 Mo2 C12 C11 -36.8(3) . . . . no
C11 Mo2 C8 C9 78.6(4) . . . . no
C12 Mo2 As1 As2 -73.58(19) . . . . no
C13 Mo2 As1 As2 -171.79(14) . . . . no
C14 Mo2 C8 C9 -19.4(4) . . . . no
As1 Mo2 C8 C12 97.3(4) . . . . no
As2 Mo2 C8 C12 -2.1(5) . . . . no
C9 Mo2 C8 C12 -114.8(5) . . . . no
C14 Mo2 C9 C8 163.5(4) . . . . no
As2 Mo2 C9 C10 0.3(5) . . . . no
C8 Mo2 C9 C10 115.6(5) . . . . no
C11 Mo2 C9 C10 37.2(3) . . . . no
C14 Mo2 As1 As2 92.74(16) . . . . no
C8 Mo2 C12 C11 -118.1(5) . . . . no
C14 Mo2 C9 C10 -80.8(4) . . . . no
C10 Mo2 C11 C12 116.8(5) . . . . no
As2 Mo2 As1 Cu3 -118.41(5) . . . . no
C12 Mo2 C8 C9 114.8(5) . . . . no
C13 Mo2 C8 C9 -108.1(4) . . . . no
As2 Mo2 C10 C9 -179.8(3) . . . . no
C8 Mo2 C10 C9 -38.0(3) . . . . no
C11 Mo2 C10 C9 -115.5(5) . . . . no
C12 Mo2 C10 C9 -78.7(4) . . . . no
C13 Mo2 C10 C9 9.5(5) . . . . no
C14 Mo2 C10 C9 95.9(4) . . . . no
As1 Mo2 C10 C11 -95.9(4) . . . . no
As2 Mo2 C10 C11 -64.3(3) . . . . no
C12 Mo2 C9 C10 78.3(4) . . . . no
C13 Mo2 C9 C10 -172.8(3) . . . . no
C9 Mo2 C10 C11 115.5(5) . . . . no
C12 Mo2 C10 C11 36.8(3) . . . . no
C13 Mo2 C10 C11 125.0(3) . . . . no
C8 Mo2 As1 Cu3 111.9(3) . . . . no
As1 Mo2 C10 C9 148.6(3) . . . . no
As2 Mo2 As1 Mo1 72.70(2) . . . . no
C8 Mo2 As1 Mo1 -57.0(3) . . . . no
C10 Mo2 As1 Mo1 112.4(3) . . . . no
C11 Mo2 As1 Mo1 52.3(2) . . . . no
C12 Mo2 As1 Mo1 -0.88(19) . . . . no
C13 Mo2 As1 Mo1 -99.10(14) . . . . no
C14 Mo2 As1 Mo1 165.44(16) . . . . no
C14 Mo2 C11 C10 33.9(4) . . . . no
As1 Mo2 C11 C12 -107.6(3) . . . . no
As2 Mo2 C11 C12 -123.6(3) . . . . no
C8 Mo2 C11 C12 36.1(3) . . . . no
C9 Mo2 C11 C12 78.6(4) . . . . no
C13 Mo2 As2 Mo1 -57.28(16) . . . . no
C10 Mo2 C12 C8 81.3(4) . . . . no
C11 Mo2 C12 C8 118.1(5) . . . . no
C10 Mo2 As1 Cu3 -78.7(3) . . . . no
C11 Mo2 As1 Cu3 -138.8(2) . . . . no
C12 Mo2 As1 Cu3 168.01(19) . . . . no
C13 Mo2 As1 Cu3 69.80(15) . . . . no
C14 Mo2 As1 Cu3 -25.67(16) . . . . no
As2 Mo2 C12 C11 60.6(3) . . . . no
C12 Mo2 C9 C8 -37.4(3) . . . . no
C13 Mo2 C12 C8 -45.7(4) . . . . no
C14 Mo2 C12 C8 72.8(5) . . . . no
C13 Mo2 C8 C12 137.1(4) . . . . no
C14 Mo2 C8 C12 -134.2(3) . . . . no
As1 Mo2 C12 C11 113.3(3) . . . . no
C11 Mo2 C9 C8 -78.5(4) . . . . no
C12 Mo2 As2 Mo1 70.32(13) . . . . no
C13 Mo2 C9 C8 71.6(4) . . . . no
C14 Mo2 C10 C11 -148.6(4) . . . . no
C13 Mo2 C12 C11 -163.8(3) . . . . no
As2 Mo2 C9 C8 -115.3(3) . . . . no
C10 Mo2 C9 C8 -115.6(5) . . . . no
C11 Mo2 As2 Mo1 100.17(14) . . . . no
C12 Mo2 As2 As1 136.95(13) . . . . no
C13 Mo2 As2 As1 9.34(16) . . . . no
As1 Mo2 As2 Mo1 -66.62(2) . . . . no
C8 Mo2 As2 Mo1 71.6(3) . . . . no
C9 Mo2 As2 Mo1 131.0(2) . . . . no
C10 Mo2 As2 Mo1 131.14(16) . . . . no
C11 Mo2 As2 As1 166.79(14) . . . . no
C14 Mo2 C11 C12 150.7(3) . . . . no
C8 Mo2 C10 C11 77.6(4) . . . . no
C14 Mo2 As2 As1 -80.99(15) . . . . no
As2 Mo2 C12 C8 178.7(3) . . . . no
C13 Mo2 C11 C12 25.3(5) . . . . no
C10 Mo2 As2 As1 -162.24(16) . . . . no
C13 Mo2 C11 C10 -91.6(4) . . . . no
As2 Mo2 C11 C10 119.5(3) . . . . no
C14 Mo2 C12 C11 -45.3(5) . . . . no
As1 Mo2 C11 C10 135.6(3) . . . . no
C9 Mo2 C11 C10 -38.3(4) . . . . no
C9 Mo2 C12 C8 38.8(4) . . . . no
C12 Mo2 C11 C10 -116.8(5) . . . . no
As1 Mo2 C12 C8 -128.7(3) . . . . no
C8 Mo2 C11 C10 -80.8(4) . . . . no
Mo2 As1 Cu3 Cl2 -15.02(6) . . . . no
Mo1 As1 Cu3 Cl2 144.92(5) . . . . no
Cu3 As1 As2 Mo2 133.14(4) . . . . no
Mo1 As1 Cu3 P3 -94.38(6) . . . . no
As2 As1 Cu3 P4 136.88(4) . . . . no
Mo2 As1 Cu3 P3 105.69(5) . . . . no
Cu3 As1 As2 Mo1 -146.68(4) . . . . no
Mo2 As1 As2 Mo1 80.18(2) . . . . no
As2 As1 Cu3 Cl2 -106.53(4) . . . . no
Mo1 As1 As2 Mo2 -80.18(2) . . . . no
Mo1 As1 Cu3 P4 28.32(7) . . . . no
Mo2 As1 Cu3 P4 -131.61(5) . . . . no
As2 As1 Cu3 P3 14.18(5) . . . . no
P6 Cu1 P1 C15 -84.02(17) . . . . no
Cl1 Cu1 P1 C19 -162.42(16) . . . . no
P6 Cu1 P1 C25 157.77(18) . . . . no
P1 Cu1 P6 C75 -29.75(19) . . . . no
Cl1 Cu1 P1 C15 82.69(17) . . . . no
P6 Cu1 P1 C19 30.87(17) . . . . no
Cl1 Cu1 P6 C69 38.7(2) . . . . no
Cl1 Cu1 P1 C25 -35.52(19) . . . . no
P1 Cu1 Cl1 Cu2 -83.61(5) . . . . no
Cl1 Cu1 P6 C75 163.18(17) . . . . no
P1 Cu1 P6 C18 86.48(16) . . . . no
Cl1 Cu1 P6 C18 -80.59(16) . . . . no
P1 Cu1 P6 C69 -154.3(2) . . . . no
P6 Cu1 Cl1 Cu2 83.46(5) . . . . no
P2 Cu2 P5 C17 54.01(17) . . . . no
Cl2 Cu2 P5 C17 -72.99(16) . . . . no
Cl1 Cu2 P5 C17 -178.66(15) . . . . no
Cl1 Cu2 P2 C16 174.37(15) . . . . no
P5 Cu2 Cl2 Cu3 71.43(5) . . . . no
Cl1 Cu2 P5 C18 69.24(16) . . . . no
P2 Cu2 P5 C18 -58.10(17) . . . . no
Cl2 Cu2 P5 C63 49.76(18) . . . . no
Cl1 Cu2 Cl2 Cu3 -176.65(4) . . . . no
P5 Cu2 Cl1 Cu1 -69.66(4) . . . . no
P2 Cu2 Cl2 Cu3 -63.51(5) . . . . no
P5 Cu2 P2 C15 57.50(18) . . . . no
Cl1 Cu2 P5 C63 -55.91(18) . . . . no
Cl2 Cu2 P2 C31 -53.81(17) . . . . no
P5 Cu2 P2 C31 -179.38(16) . . . . no
P2 Cu2 P5 C63 176.76(17) . . . . no
Cl2 Cu2 P5 C18 174.90(16) . . . . no
Cl2 Cu2 P2 C15 -176.92(17) . . . . no
Cl2 Cu2 Cl1 Cu1 179.95(5) . . . . no
P2 Cu2 Cl1 Cu1 65.91(4) . . . . no
Cl1 Cu2 P2 C15 -69.75(18) . . . . no
P5 Cu2 P2 C16 -58.38(16) . . . . no
Cl2 Cu2 P2 C16 67.20(15) . . . . no
Cl1 Cu2 P2 C31 53.37(16) . . . . no
Cl2 Cu3 P3 C43 178.13(15) . . . . no
Cl2 Cu3 P3 C16 -64.99(15) . . . . no
Cl2 Cu3 P4 C17 59.53(16) . . . . no
P4 Cu3 P3 C16 67.06(15) . . . . no
Cl2 Cu3 P3 C37 55.98(18) . . . . no
As1 Cu3 P3 C37 -54.76(17) . . . . no
As1 Cu3 P3 C43 67.38(15) . . . . no
P3 Cu3 P4 C17 -74.20(16) . . . . no
P4 Cu3 P3 C43 -49.83(16) . . . . no
As1 Cu3 P3 C16 -175.73(14) . . . . no
As1 Cu3 P4 C17 168.38(15) . . . . no
P4 Cu3 P3 C37 -171.97(17) . . . . no
P3 Cu3 P4 C57 166.16(17) . . . . no
P3 Cu3 P4 C49 46.4(5) . . . . no
As1 Cu3 P4 C57 48.75(17) . . . . no
P4 Cu3 Cl2 Cu2 -66.96(5) . . . . no
P3 Cu3 Cl2 Cu2 66.44(5) . . . . no
As1 Cu3 P4 C49 -71.0(5) . . . . no
Cl2 Cu3 P4 C57 -60.10(17) . . . . no
As1 Cu3 Cl2 Cu2 -179.35(3) . . . . no
Cl2 Cu3 P4 C49 -179.9(5) . . . . no
C901 Cl5 Cl5 C901 180.0(11) . . 3_655 3_655 no
Cl5 Cl5 C901 Cl6 6.1(13) 3_655 . . . no
C25 P1 C19 C24 -38.7(4) . . . . no
C25 P1 C19 C20 147.8(4) . . . . no
Cu1 P1 C19 C20 -77.3(4) . . . . no
C19 P1 C25 C30 138.0(4) . . . . no
C15 P1 C19 C24 -148.2(4) . . . . no
C15 P1 C19 C20 38.3(4) . . . . no
Cu1 P1 C25 C30 6.3(5) . . . . no
Cu1 P1 C25 C26 -175.3(3) . . . . no
C19 P1 C15 P2 -166.1(2) . . . . no
C25 P1 C15 P2 84.5(3) . . . . no
Cu1 P1 C15 P2 -44.1(3) . . . . no
C15 P1 C25 C30 -112.5(4) . . . . no
Cu1 P1 C19 C24 96.2(4) . . . . no
C19 P1 C25 C26 -43.7(4) . . . . no
C15 P1 C25 C26 65.9(4) . . . . no
Cu2 P2 C15 P1 50.1(3) . . . . no
Cu2 P2 C16 P3 -52.1(2) . . . . no
C15 P2 C31 C36 133.6(4) . . . . no
Cu2 P2 C31 C36 3.4(4) . . . . no
C31 P2 C15 P1 -77.3(3) . . . . no
C16 P2 C31 C32 54.2(4) . . . . no
C16 P2 C15 P1 175.4(2) . . . . no
C31 P2 C16 P3 73.6(2) . . . . no
Cu2 P2 C31 C32 -178.4(3) . . . . no
C16 P2 C31 C36 -124.0(4) . . . . no
C15 P2 C16 P3 -178.8(2) . . . . no
C15 P2 C31 C32 -48.2(4) . . . . no
C16 P3 C37 C42 115.6(4) . . . . no
C16 P3 C43 C44 -32.3(4) . . . . no
C43 P3 C37 C42 -137.9(4) . . . . no
Cu3 P3 C43 C44 89.9(4) . . . . no
Cu3 P3 C16 P2 47.8(2) . . . . no
C37 P3 C43 C44 -139.5(4) . . . . no
C37 P3 C16 P2 -81.8(2) . . . . no
Cu3 P3 C43 C48 -86.0(4) . . . . no
C37 P3 C43 C48 44.6(4) . . . . no
C43 P3 C37 C38 42.6(4) . . . . no
C43 P3 C16 P2 171.8(2) . . . . no
Cu3 P3 C37 C42 -9.7(4) . . . . no
Cu3 P3 C37 C38 170.8(3) . . . . no
C16 P3 C37 C38 -63.9(4) . . . . no
C16 P3 C43 C48 151.8(4) . . . . no
Cu3 P4 C49 C54 39.4(13) . . . . no
Cu3 P4 C57 C62 28.8(4) . . . . no
Cu3 P4 C49 C50 -134.7(13) . . . . no
C49 P4 C57 C58 -25.9(7) . . . . no
Cu3 P4 C17 P5 -44.3(3) . . . . no
C57 P4 C49 C50 99.0(14) . . . . no
C17 P4 C49 C54 165.5(10) . . . . no
C17 P4 C57 C62 -96.9(4) . . . . no
Cu3 P4 C57 C58 -151.7(4) . . . . no
C49 P4 C17 P5 -170.3(6) . . . . no
C17 P4 C49 C50 -8.7(15) . . . . no
C57 P4 C17 P5 82.0(3) . . . . no
C17 P4 C57 C58 82.6(5) . . . . no
C49 P4 C57 C62 154.6(6) . . . . no
C57 P4 C49 C54 -86.9(11) . . . . no
C63 P5 C17 P4 -78.5(3) . . . . no
C63 P5 C18 P6 85.1(3) . . . . no
C17 P5 C63 C64 -39.2(5) . . . . no
Cu2 P5 C63 C68 13.6(5) . . . . no
Cu2 P5 C63 C64 -166.0(4) . . . . no
C18 P5 C17 P4 174.7(2) . . . . no
C18 P5 C63 C64 63.2(5) . . . . no
C17 P5 C63 C68 140.4(4) . . . . no
C18 P5 C63 C68 -117.2(4) . . . . no
Cu2 P5 C17 P4 52.0(3) . . . . no
C17 P5 C18 P6 -167.7(3) . . . . no
Cu2 P5 C18 P6 -47.3(3) . . . . no
C69 P6 C75 C76 -109.3(4) . . . . no
C75 P6 C69 C70 45.8(5) . . . . no
C18 P6 C69 C70 -62.3(5) . . . . no
C18 P6 C69 C74 119.8(5) . . . . no
Cu1 P6 C69 C70 178.6(4) . . . . no
C75 P6 C69 C74 -132.1(5) . . . . no
Cu1 P6 C75 C76 119.5(4) . . . . no
C69 P6 C75 C80 70.4(4) . . . . no
Cu1 P6 C69 C74 0.7(6) . . . . no
Cu1 P6 C75 C80 -60.8(4) . . . . no
C75 P6 C18 P5 169.5(2) . . . . no
C18 P6 C75 C76 1.5(4) . . . . no
Cu1 P6 C18 P5 42.8(3) . . . . no
C69 P6 C18 P5 -83.0(3) . . . . no
C18 P6 C75 C80 -178.8(4) . . . . no
C2 C1 C5 C4 0.0(7) . . . . no
C5 C1 C2 Mo1 62.5(4) . . . . no
C5 C1 C2 C3 -0.2(7) . . . . no
C2 C1 C5 Mo1 -63.9(4) . . . . no
Mo1 C1 C5 C4 64.0(4) . . . . no
Mo1 C1 C2 C3 -62.6(4) . . . . no
C1 C2 C3 C4 0.2(7) . . . . no
Mo1 C2 C3 C4 -63.0(4) . . . . no
C1 C2 C3 Mo1 63.2(4) . . . . no
Mo1 C3 C4 C5 -65.1(4) . . . . no
C2 C3 C4 C5 -0.2(7) . . . . no
C2 C3 C4 Mo1 64.9(4) . . . . no
Mo1 C4 C5 C1 -65.7(5) . . . . no
C3 C4 C5 Mo1 65.8(4) . . . . no
C3 C4 C5 C1 0.1(7) . . . . no
Mo2 C8 C12 C11 62.1(4) . . . . no
C12 C8 C9 C10 1.2(7) . . . . no
C9 C8 C12 C11 -1.5(6) . . . . no
C9 C8 C12 Mo2 -63.7(4) . . . . no
Mo2 C8 C9 C10 -65.3(4) . . . . no
C12 C8 C9 Mo2 66.5(4) . . . . no
C8 C9 C10 Mo2 65.5(4) . . . . no
C8 C9 C10 C11 -0.3(7) . . . . no
Mo2 C9 C10 C11 -65.8(4) . . . . no
C9 C10 C11 Mo2 63.7(4) . . . . no
Mo2 C10 C11 C12 -64.3(4) . . . . no
C9 C10 C11 C12 -0.6(7) . . . . no
Mo2 C11 C12 C8 -61.3(4) . . . . no
C10 C11 C12 C8 1.4(7) . . . . no
C10 C11 C12 Mo2 62.7(4) . . . . no
P1 C19 C20 C21 173.4(4) . . . . no
C20 C19 C24 C23 -0.3(7) . . . . no
C24 C19 C20 C21 -0.1(7) . . . . no
P1 C19 C24 C23 -173.9(4) . . . . no
C19 C20 C21 C22 0.1(7) . . . . no
C20 C21 C22 C23 0.4(8) . . . . no
C21 C22 C23 C24 -0.9(8) . . . . no
C22 C23 C24 C19 0.8(8) . . . . no
P1 C25 C26 C27 -178.0(4) . . . . no
C26 C25 C30 C29 -0.1(8) . . . . no
C30 C25 C26 C27 0.4(7) . . . . no
P1 C25 C30 C29 178.3(5) . . . . no
C25 C26 C27 C28 0.1(8) . . . . no
C26 C27 C28 C29 -0.8(10) . . . . no
C27 C28 C29 C30 1.1(11) . . . . no
C28 C29 C30 C25 -0.7(10) . . . . no
C32 C31 C36 C35 -2.1(7) . . . . no
C36 C31 C32 C33 1.7(7) . . . . no
P2 C31 C32 C33 -176.4(4) . . . . no
P2 C31 C36 C35 176.2(4) . . . . no
C31 C32 C33 C34 -1.1(8) . . . . no
C32 C33 C34 C35 0.7(9) . . . . no
C33 C34 C35 C36 -1.0(9) . . . . no
C34 C35 C36 C31 1.7(8) . . . . no
C38 C37 C42 C41 -0.3(7) . . . . no
P3 C37 C38 C39 179.1(4) . . . . no
P3 C37 C42 C41 -179.8(4) . . . . no
C42 C37 C38 C39 -0.4(7) . . . . no
C37 C38 C39 C40 1.5(8) . . . . no
C38 C39 C40 C41 -1.8(9) . . . . no
C39 C40 C41 C42 1.0(9) . . . . no
C40 C41 C42 C37 0.1(8) . . . . no
P3 C43 C44 C45 -178.5(4) . . . . no
C44 C43 C48 C47 2.8(7) . . . . no
C48 C43 C44 C45 -2.6(7) . . . . no
P3 C43 C48 C47 178.9(4) . . . . no
C43 C44 C45 C46 0.0(8) . . . . no
C44 C45 C46 C47 2.4(8) . . . . no
C45 C46 C47 C48 -2.2(9) . . . . no
C46 C47 C48 C43 -0.5(8) . . . . no
P4 C49 C50 C51 -177.0(11) . . . . no
C50 C49 C54 C53 -8(2) . . . . no
P4 C49 C54 C53 178.8(9) . . . . no
C54 C49 C50 C51 10(2) . . . . no
C49 C50 C51 C52 -7(2) . . . . no
C50 C51 C52 C53 3(2) . . . . no
C51 C52 C53 C54 0.0(18) . . . . no
C52 C53 C54 C49 2.1(17) . . . . no
C58 C57 C62 C61 -1.5(7) . . . . no
C62 C57 C58 C59 2.6(8) . . . . no
P4 C57 C58 C59 -176.9(4) . . . . no
P4 C57 C62 C61 178.1(4) . . . . no
C57 C58 C59 C60 -2.0(9) . . . . no
C58 C59 C60 C61 0.3(9) . . . . no
C59 C60 C61 C62 0.9(9) . . . . no
C60 C61 C62 C57 -0.3(8) . . . . no
C68 C63 C64 C65 -0.1(8) . . . . no
P5 C63 C64 C65 179.5(4) . . . . no
C64 C63 C68 C67 -0.2(8) . . . . no
P5 C63 C68 C67 -179.7(5) . . . . no
C63 C64 C65 C66 -0.3(9) . . . . no
C64 C65 C66 C67 0.9(9) . . . . no
C65 C66 C67 C68 -1.1(10) . . . . no
C66 C67 C68 C63 0.8(10) . . . . no
P6 C69 C70 C71 179.4(5) . . . . no
C74 C69 C70 C71 -2.6(9) . . . . no
C70 C69 C74 C73 0.1(10) . . . . no
P6 C69 C74 C73 178.1(5) . . . . no
C69 C70 C71 C72 1.7(10) . . . . no
C70 C71 C72 C73 1.8(11) . . . . no
C71 C72 C73 C74 -4.3(11) . . . . no
C72 C73 C74 C69 3.4(11) . . . . no
P6 C75 C76 C77 179.4(4) . . . . no
C76 C75 C80 C79 0.8(7) . . . . no
C80 C75 C76 C77 -0.3(7) . . . . no
P6 C75 C80 C79 -179.0(4) . . . . no
C75 C76 C77 C78 -0.5(8) . . . . no
C76 C77 C78 C79 0.8(8) . . . . no
C77 C78 C79 C80 -0.4(8) . . . . no
C78 C79 C80 C75 -0.4(8) . . . . 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)
#
C3 H3 O3 0.9300 2.5300 3.042(7) 115.00 4_555 yes
C8 H8 Cl1 0.9300 2.8000 3.694(6) 162.00 4_555 yes
C9 H9 O1 0.9300 2.3800 3.276(7) 162.00 4_554 yes
C12 H12 O4 0.9300 2.5700 3.145(7) 120.00 4_555 yes
C15 H15B F3 0.9700 2.4400 3.307(6) 148.00 . yes
C16 H16A F3 0.9700 2.4300 3.299(5) 149.00 . yes
C17 H17A F3 0.9700 2.3200 3.232(5) 157.00 . yes
C18 H18A F3 0.9700 2.5200 3.391(6) 149.00 . yes
C27 H27 F2 0.9300 2.4600 3.304(7) 150.00 3_756 yes
C38 H38 Cl6 0.9300 2.8200 3.612(10) 144.00 1_656 yes
C53 H53 O2 0.9300 2.4200 3.117(13) 131.00 . yes
C901 H90C F4 0.9700 2.2000 3.081(18) 151.00 3_656 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_1
_database_code_depnum_ccdc_archive 'CCDC 1038419'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H73 Cl2 Cu3 Fe P11, B F4'
_chemical_formula_structural     ?
_chemical_formula_sum            'C74 H73 B Cl2 Cu3 F4 Fe P11'
_chemical_formula_iupac          ?
_chemical_formula_weight         1707.21
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   12.5098(3)
_cell_length_b                   25.2944(6)
_cell_length_c                   27.8308(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.692(2)
_cell_angle_gamma                90
_cell_volume                     8727.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    23025
_cell_measurement_theta_min      3.0318
_cell_measurement_theta_max      29.4325
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            green

_exptl_crystal_size_max          0.4258
_exptl_crystal_size_mid          0.1704
_exptl_crystal_size_min          0.1052
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_crystal_density_meas_temp ?


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            64795
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             19018
# number of observed reflections (> n sig(I))
_reflns_number_gt                13117
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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)+(0.0855P)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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         19018
_refine_ls_number_parameters     890
_refine_ls_number_restraints     48
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.081

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

# 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 0.14457(3) 0.19528(2) 0.90959(2) 1.000 0.0214(1) . .
Cu2 Cu Uani 0.12573(3) 0.20420(2) 0.79055(2) 1.000 0.0244(1) . .
Cu3 Cu Uani 0.14714(3) 0.30327(2) 1.17244(2) 1.000 0.0253(1) . .
Fe1 Fe Uani -0.04546(4) 0.24131(2) 1.03548(2) 1.000 0.0248(2) . .
Cl1 Cl Uani 0.02302(6) 0.23766(3) 0.85085(2) 1.000 0.0261(3) . .
Cl2 Cl Uani 0.02908(7) 0.23980(4) 0.71843(3) 1.000 0.0310(3) . .
P1 P Uani 0.08232(7) 0.23015(4) 0.98004(3) 1.000 0.0247(3) . .
P2 P Uani 0.13824(7) 0.21623(4) 1.05410(3) 1.000 0.0268(3) . .
P3 P Uani 0.08664(7) 0.28206(4) 1.09203(3) 1.000 0.0281(3) . .
P4 P Uani -0.00648(8) 0.33306(4) 1.04281(3) 1.000 0.0316(3) . .
P5 P Uani -0.01117(7) 0.30011(4) 0.97283(3) 1.000 0.0291(3) . .
P6 P Uani 0.13661(7) 0.10585(3) 0.89984(3) 1.000 0.0205(3) . .
P7 P Uani 0.11024(7) 0.11626(4) 0.78738(3) 1.000 0.0224(3) . .
P8 P Uani 0.31718(7) 0.27066(4) 1.19143(3) 1.000 0.0230(3) . .
P9 P Uani 0.15158(7) 0.39294(4) 1.18042(3) 1.000 0.0258(3) . .
P10 P Uani 0.28999(7) 0.24008(4) 0.80015(3) 1.000 0.0227(3) . .
P11 P Uani 0.31667(7) 0.22667(3) 0.91143(3) 1.000 0.0207(3) . .
C1 C Uani -0.1216(3) 0.16722(16) 1.02891(11) 1.000 0.0318(11) . .
C2 C Uani -0.1817(3) 0.20506(15) 0.99799(11) 1.000 0.0297(10) . .
C3 C Uani -0.2138(3) 0.24655(16) 1.02760(11) 1.000 0.0325(11) . .
C4 C Uani -0.1738(3) 0.23436(17) 1.07678(11) 1.000 0.0334(13) . .
C5 C Uani -0.1173(3) 0.18673(16) 1.07789(11) 1.000 0.0322(11) . .
C6 C Uani -0.0792(3) 0.11580(16) 1.01419(13) 1.000 0.0396(11) . .
C7 C Uani -0.2100(3) 0.20045(17) 0.94419(11) 1.000 0.0373(13) . .
C8 C Uani -0.2844(3) 0.29262(18) 1.01068(13) 1.000 0.0448(14) . .
C9 C Uani -0.1976(3) 0.26691(18) 1.11965(12) 1.000 0.0440(14) . .
C10 C Uani -0.0651(3) 0.15762(17) 1.12182(12) 1.000 0.0418(13) . .
C11 C Uani 0.1732(3) 0.08073(13) 0.84191(10) 1.000 0.0243(10) . .
C12 C Uani 0.3771(3) 0.28030(14) 1.25530(10) 1.000 0.0249(10) . .
C13 C Uani 0.1840(3) 0.41727(14) 1.24312(10) 1.000 0.0250(10) . .
C14 C Uani 0.3760(3) 0.21711(14) 0.85506(10) 1.000 0.0241(10) . .
C15 C Uani 0.2302(3) 0.07095(14) 0.94460(10) 1.000 0.0234(10) . .
C16 C Uani 0.2487(3) 0.09249(14) 0.99113(11) 1.000 0.0284(11) . .
C17 C Uani 0.3175(3) 0.06742(17) 1.02753(11) 1.000 0.0354(13) . .
C18 C Uani 0.3679(3) 0.02183(17) 1.01801(13) 1.000 0.0396(14) . .
C19 C Uani 0.3516(3) 0.00040(17) 0.97182(13) 1.000 0.0430(14) . .
C20 C Uani 0.2828(3) 0.02474(15) 0.93553(12) 1.000 0.0355(11) . .
C21 C Uani 0.0073(3) 0.07363(13) 0.90304(10) 1.000 0.0239(10) . .
C22 C Uani -0.0023(3) 0.02364(15) 0.92282(12) 1.000 0.0344(11) . .
C23 C Uani -0.1041(3) 0.00109(17) 0.92241(14) 1.000 0.0441(12) . .
C24 C Uani -0.1950(3) 0.02752(17) 0.90104(13) 1.000 0.0390(14) . .
C25 C Uani -0.1853(3) 0.07679(15) 0.88129(11) 1.000 0.0308(11) . .
C26 C Uani -0.0844(3) 0.10005(14) 0.88259(10) 1.000 0.0248(10) . .
C45 C Uani 0.2623(4) 0.4288(2) 1.15142(15) 0.570 0.026(2) . .
C46 C Uani 0.2631(4) 0.41836(19) 1.10243(15) 0.570 0.030(2) . .
C47 C Uani 0.3379(5) 0.4432(2) 1.07736(13) 0.570 0.039(3) . .
C48 C Uani 0.4118(4) 0.4785(2) 1.10127(18) 0.570 0.048(3) . .
C49 C Uani 0.4110(4) 0.4890(2) 1.15025(18) 0.570 0.063(3) . .
C50 C Uani 0.3363(4) 0.4641(2) 1.17533(13) 0.570 0.045(3) . .
C51 C Uani 0.0351(6) 0.4329(4) 1.1564(4) 0.590 0.025(2) . .
C52 C Uani -0.0646(7) 0.4077(3) 1.1507(4) 0.590 0.027(2) . .
C53 C Uani -0.1575(6) 0.4360(3) 1.1340(3) 0.590 0.032(3) . .
C54 C Uani -0.1507(5) 0.4894(3) 1.1231(3) 0.590 0.036(2) . .
C55 C Uani -0.0510(6) 0.5146(3) 1.1288(3) 0.590 0.051(3) . .
C56 C Uani 0.0419(5) 0.4863(4) 1.1454(4) 0.590 0.041(3) . .
C57 C Uani 0.3137(5) 0.31193(15) 0.8019(3) 0.570 0.025(2) . .
C58 C Uani 0.2243(4) 0.34371(19) 0.8051(2) 0.570 0.032(2) . .
C59 C Uani 0.2357(4) 0.39834(18) 0.80757(19) 0.570 0.032(2) . .
C60 C Uani 0.3365(5) 0.42119(15) 0.8069(2) 0.570 0.038(3) . .
C61 C Uani 0.4259(4) 0.3894(2) 0.8037(2) 0.570 0.047(3) . .
C62 C Uani 0.4145(4) 0.3348(2) 0.8012(3) 0.570 0.039(3) . .
C63 C Uani 0.3481(8) 0.2953(3) 0.9256(5) 0.590 0.024(2) . .
C64 C Uani 0.2653(6) 0.3306(3) 0.9308(4) 0.590 0.030(2) . .
C65 C Uani 0.2889(5) 0.3833(3) 0.9417(3) 0.590 0.033(3) . .
C66 C Uani 0.3953(6) 0.4007(2) 0.9475(2) 0.590 0.032(3) . .
C67 C Uani 0.4781(5) 0.3654(3) 0.9423(3) 0.590 0.034(3) . .
C68 C Uani 0.4545(7) 0.3127(3) 0.9314(4) 0.590 0.032(3) . .
C69 C Uani 0.4162(3) 0.19440(14) 0.95616(11) 1.000 0.0274(10) . .
C70 C Uani 0.4847(3) 0.15460(16) 0.94440(13) 1.000 0.0344(11) . .
C71 C Uani 0.5576(3) 0.13124(18) 0.98039(14) 1.000 0.0450(14) . .
C72 C Uani 0.5626(3) 0.14816(18) 1.02785(14) 1.000 0.0489(14) . .
C73 C Uani 0.4954(4) 0.18670(18) 1.03977(13) 1.000 0.0452(15) . .
C74 C Uani 0.4214(3) 0.20969(16) 1.00455(11) 1.000 0.0332(11) . .
C81 C Uani 0.4110(4) 0.2946(2) 1.10866(17) 0.570 0.026(2) . .
C82 C Uani 0.4775(5) 0.3208(2) 1.08022(12) 0.570 0.030(2) . .
C83 C Uani 0.5527(5) 0.3573(2) 1.10119(15) 0.570 0.037(3) . .
C84 C Uani 0.5613(4) 0.3677(2) 1.15060(16) 0.570 0.034(3) . .
C85 C Uani 0.4948(4) 0.3416(2) 1.17904(12) 0.570 0.029(2) . .
C86 C Uani 0.4197(4) 0.3051(2) 1.15807(17) 0.570 0.030(3) . .
C127 C Uani -0.0260(4) 0.0914(3) 0.7746(4) 0.690 0.022(2) . .
C128 C Uani -0.0474(5) 0.0375(3) 0.7752(3) 0.690 0.031(2) . .
C129 C Uani -0.1533(6) 0.0195(2) 0.7666(2) 0.690 0.033(2) . .
C130 C Uani -0.2377(4) 0.0554(2) 0.7575(2) 0.690 0.034(2) . .
C131 C Uani -0.2162(5) 0.1093(2) 0.7569(2) 0.690 0.031(2) . .
C132 C Uani -0.1104(6) 0.1273(2) 0.7655(3) 0.690 0.0279(19) . .
C133 C Uani 0.3461(5) 0.20093(17) 1.1799(2) 0.540 0.0193(10) . .
C134 C Uani 0.4484(4) 0.1819(2) 1.1754(3) 0.540 0.034(3) . .
C135 C Uani 0.4640(4) 0.1282(2) 1.1682(3) 0.540 0.044(3) . .
C136 C Uani 0.3771(5) 0.09356(17) 1.1655(2) 0.540 0.035(3) . .
C137 C Uani 0.2747(5) 0.1126(2) 1.1700(2) 0.540 0.030(3) . .
C138 C Uani 0.2592(4) 0.1663(2) 1.1772(2) 0.540 0.029(3) . .
C78 C Uiso 0.4199(5) 0.4603(3) 1.1429(3) 0.430 0.049(3) . .
C79 C Uiso 0.3458(7) 0.4379(3) 1.1699(2) 0.430 0.037(2) . .
C80 C Uiso 0.2452(6) 0.4219(3) 1.1472(3) 0.430 0.027(3) . .
C151 C Uiso 0.0235(10) 0.4256(6) 1.1587(7) 0.410 0.033(4) . .
C152 C Uiso -0.0717(13) 0.3967(4) 1.1515(7) 0.410 0.029(3) . .
C153 C Uiso -0.1684(10) 0.4217(4) 1.1346(5) 0.410 0.035(3) . .
C154 C Uiso -0.1699(8) 0.4756(4) 1.1249(4) 0.410 0.031(3) . .
C155 C Uiso -0.0747(10) 0.5046(4) 1.1322(5) 0.410 0.037(3) . .
C156 C Uiso 0.0220(8) 0.4796(6) 1.1491(6) 0.410 0.031(3) . .
C157 C Uiso 0.2883(8) 0.3110(3) 0.8022(4) 0.430 0.026(3) . .
C27 C Uiso -0.0235(12) 0.0826(8) 0.7753(10) 0.310 0.026(5) . .
C28 C Uiso -0.0363(13) 0.0281(8) 0.7776(9) 0.310 0.035(5) . .
C29 C Uiso -0.1391(16) 0.0062(5) 0.7712(7) 0.310 0.034(4) . .
C30 C Uiso -0.2291(12) 0.0388(5) 0.7626(6) 0.310 0.032(4) . .
C31 C Uiso -0.2163(13) 0.0932(5) 0.7603(6) 0.310 0.026(4) . .
C32 C Uiso -0.1135(15) 0.1152(5) 0.7667(8) 0.310 0.028(4) . .
C33 C Uiso 0.3227(7) 0.1995(3) 1.1797(3) 0.460 0.029(3) . .
C34 C Uiso 0.4197(5) 0.1759(3) 1.1726(4) 0.460 0.036(3) . .
C35 C Uiso 0.4247(5) 0.1216(3) 1.1655(4) 0.460 0.046(3) . .
C36 C Uiso 0.3326(6) 0.0909(3) 1.1656(3) 0.460 0.036(3) . .
C37 C Uiso 0.2356(5) 0.1144(3) 1.1727(3) 0.460 0.038(3) . .
C38 C Uiso 0.2306(5) 0.1687(3) 1.1798(4) 0.460 0.033(3) . .
C39 C Uiso 0.4114(5) 0.3003(3) 1.1577(2) 0.430 0.017(3) . .
C40 C Uiso 0.3823(5) 0.3077(3) 1.1081(3) 0.430 0.022(3) . .
C41 C Uiso 0.4532(6) 0.3323(4) 1.08083(19) 0.430 0.031(3) . .
C42 C Uiso 0.5532(6) 0.3495(4) 1.1030(2) 0.430 0.034(4) . .
C43 C Uiso 0.5824(5) 0.3422(3) 1.1526(2) 0.430 0.040(3) . .
C44 C Uiso 0.5115(6) 0.3176(3) 1.17986(19) 0.430 0.031(3) . .
C75 C Uiso 0.2188(5) 0.4284(4) 1.0974(3) 0.430 0.043(3) . .
C76 C Uiso 0.2929(6) 0.4507(4) 1.0704(2) 0.430 0.055(4) . .
C77 C Uiso 0.3935(6) 0.4667(4) 1.0931(3) 0.430 0.053(4) . .
C163 C Uiso 0.3362(12) 0.2982(4) 0.9248(8) 0.410 0.026(5) . .
C164 C Uiso 0.2460(9) 0.3302(6) 0.9255(7) 0.410 0.023(3) . .
C165 C Uiso 0.2588(7) 0.3837(6) 0.9363(5) 0.410 0.038(4) . .
C166 C Uiso 0.3616(9) 0.4052(4) 0.9464(4) 0.410 0.037(4) . .
C167 C Uiso 0.4517(7) 0.3732(5) 0.9456(5) 0.410 0.027(3) . .
C168 C Uiso 0.4390(10) 0.3197(5) 0.9349(7) 0.410 0.027(3) . .
C161 C Uiso 0.3841(5) 0.3938(3) 0.8075(3) 0.430 0.034(3) . .
C162 C Uiso 0.3848(6) 0.3389(3) 0.8056(4) 0.430 0.033(3) . .
C159 C Uiso 0.1905(5) 0.3930(3) 0.8025(3) 0.430 0.036(3) . .
C160 C Uiso 0.2870(6) 0.4208(3) 0.8060(3) 0.430 0.030(2) . .
C158 C Uiso 0.1912(6) 0.3381(3) 0.8006(4) 0.430 0.029(3) . .
F1 F Uani -0.4074(6) 0.5960(4) 0.6794(4) 0.610 0.076(3) . .
F2 F Uani -0.5733(3) 0.62847(17) 0.67929(18) 0.610 0.0711(18) . .
F3 F Uani -0.5553(5) 0.5471(3) 0.6513(3) 0.610 0.085(3) . .
F4 F Uani -0.5169(4) 0.5649(4) 0.7309(2) 0.610 0.116(4) . .
B1 B Uani -0.5140(5) 0.5835(3) 0.6841(2) 0.610 0.034(2) . .
F5 F Uiso -0.5210(10) 0.5350(5) 0.7171(4) 0.390 0.104(5) . .
F6 F Uiso -0.3848(7) 0.5108(4) 0.6797(3) 0.390 0.102(3) . .
F7 F Uiso -0.5339(12) 0.5458(7) 0.6387(6) 0.390 0.145(8) . .
F8 F Uiso -0.4203(10) 0.5959(5) 0.6872(5) 0.390 0.049(3) . .
B2 B Uiso -0.4656(11) 0.5464(5) 0.6804(5) 0.390 0.083(5) . .
H8C H Uiso -0.35870 0.28280 1.01010 1.000 0.0670 calc .
H9A H Uiso -0.26640 0.25680 1.12840 1.000 0.0660 calc .
H8A H Uiso -0.27150 0.30270 0.97870 1.000 0.0670 calc .
H8B H Uiso -0.26800 0.32180 1.03250 1.000 0.0670 calc .
H6A H Uiso -0.13120 0.08850 1.01730 1.000 0.0590 calc .
H6B H Uiso -0.01320 0.10780 1.03460 1.000 0.0590 calc .
H6C H Uiso -0.06580 0.11780 0.98110 1.000 0.0590 calc .
H7A H Uiso -0.27280 0.17860 0.93690 1.000 0.0560 calc .
H7B H Uiso -0.15080 0.18480 0.93070 1.000 0.0560 calc .
H7C H Uiso -0.22440 0.23500 0.93050 1.000 0.0560 calc .
H68 H Uiso 0.50990 0.28900 0.92790 0.590 0.0380 calc .
H70 H Uiso 0.48190 0.14350 0.91240 1.000 0.0410 calc .
H71 H Uiso 0.60270 0.10430 0.97250 1.000 0.0540 calc .
H72 H Uiso 0.61230 0.13300 1.05180 1.000 0.0590 calc .
H73 H Uiso 0.49920 0.19770 1.07180 1.000 0.0540 calc .
H74 H Uiso 0.37470 0.23550 1.01320 1.000 0.0400 calc .
H81 H Uiso 0.36080 0.27020 1.09460 0.570 0.0320 calc .
H82 H Uiso 0.47180 0.31380 1.04720 0.570 0.0360 calc .
H83 H Uiso 0.59720 0.37480 1.08220 0.570 0.0440 calc .
H84 H Uiso 0.61160 0.39220 1.16460 0.570 0.0400 calc .
H85 H Uiso 0.50060 0.34860 1.21210 0.570 0.0350 calc .
H128 H Uiso 0.00900 0.01350 0.78130 0.690 0.0370 calc .
H129 H Uiso -0.16760 -0.01650 0.76700 0.690 0.0400 calc .
H130 H Uiso -0.30850 0.04340 0.75170 0.690 0.0410 calc .
H131 H Uiso -0.27270 0.13330 0.75080 0.690 0.0370 calc .
H132 H Uiso -0.09610 0.16340 0.76510 0.690 0.0330 calc .
H134 H Uiso 0.50660 0.20500 1.17720 0.540 0.0410 calc .
H135 H Uiso 0.53250 0.11540 1.16520 0.540 0.0530 calc .
H136 H Uiso 0.38740 0.05760 1.16070 0.540 0.0420 calc .
H137 H Uiso 0.21650 0.08950 1.16820 0.540 0.0360 calc .
H138 H Uiso 0.19060 0.17910 1.18020 0.540 0.0350 calc .
H9B H Uiso -0.19910 0.30370 1.11120 1.000 0.0660 calc .
H9C H Uiso -0.14260 0.26090 1.14660 1.000 0.0660 calc .
H10A H Uiso -0.04470 0.18230 1.14760 1.000 0.0620 calc .
H10B H Uiso -0.00220 0.13950 1.11410 1.000 0.0620 calc .
H10C H Uiso -0.11520 0.13240 1.13180 1.000 0.0620 calc .
H11A H Uiso 0.15300 0.04370 0.83880 1.000 0.0290 calc .
H11B H Uiso 0.25100 0.08270 0.84310 1.000 0.0290 calc .
H12A H Uiso 0.44400 0.26050 1.26100 1.000 0.0300 calc .
H12B H Uiso 0.39480 0.31740 1.26030 1.000 0.0300 calc .
H13A H Uiso 0.26080 0.41300 1.25320 1.000 0.0300 calc .
H13B H Uiso 0.16820 0.45480 1.24360 1.000 0.0300 calc .
H14A H Uiso 0.39090 0.17980 0.85150 1.000 0.0290 calc .
H14B H Uiso 0.44420 0.23580 0.85780 1.000 0.0290 calc .
H16 H Uiso 0.21490 0.12380 0.99790 1.000 0.0340 calc .
H17 H Uiso 0.32900 0.08190 1.05850 1.000 0.0430 calc .
H18 H Uiso 0.41320 0.00500 1.04250 1.000 0.0470 calc .
H19 H Uiso 0.38720 -0.03050 0.96520 1.000 0.0520 calc .
H20 H Uiso 0.27180 0.00990 0.90470 1.000 0.0420 calc .
H22 H Uiso 0.05900 0.00530 0.93630 1.000 0.0410 calc .
H23 H Uiso -0.11090 -0.03180 0.93660 1.000 0.0530 calc .
H24 H Uiso -0.26260 0.01200 0.90000 1.000 0.0470 calc .
H25 H Uiso -0.24640 0.09460 0.86700 1.000 0.0370 calc .
H26 H Uiso -0.07850 0.13360 0.86960 1.000 0.0300 calc .
H46 H Uiso 0.21360 0.39470 1.08640 0.570 0.0360 calc .
H47 H Uiso 0.33840 0.43620 1.04460 0.570 0.0470 calc .
H48 H Uiso 0.46190 0.49510 1.08450 0.570 0.0580 calc .
H49 H Uiso 0.46060 0.51260 1.16630 0.570 0.0750 calc .
H50 H Uiso 0.33570 0.47110 1.20810 0.570 0.0540 calc .
H52 H Uiso -0.06910 0.37200 1.15800 0.590 0.0330 calc .
H53 H Uiso -0.22420 0.41920 1.13020 0.590 0.0380 calc .
H54 H Uiso -0.21280 0.50830 1.11200 0.590 0.0440 calc .
H55 H Uiso -0.04650 0.55030 1.12150 0.590 0.0610 calc .
H56 H Uiso 0.10860 0.50310 1.14930 0.590 0.0480 calc .
H58 H Uiso 0.15680 0.32840 0.80560 0.570 0.0380 calc .
H59 H Uiso 0.17580 0.41960 0.80970 0.570 0.0380 calc .
H60 H Uiso 0.34410 0.45770 0.80850 0.570 0.0460 calc .
H61 H Uiso 0.49340 0.40470 0.80320 0.570 0.0560 calc .
H62 H Uiso 0.47430 0.31350 0.79910 0.570 0.0470 calc .
H64 H Uiso 0.19420 0.31900 0.92690 0.590 0.0360 calc .
H65 H Uiso 0.23350 0.40700 0.94520 0.590 0.0390 calc .
H66 H Uiso 0.41110 0.43590 0.95480 0.590 0.0380 calc .
H67 H Uiso 0.54920 0.37700 0.94620 0.590 0.0400 calc .
H28 H Uiso 0.02390 0.00630 0.78340 0.310 0.0420 calc .
H29 H Uiso -0.14770 -0.03030 0.77280 0.310 0.0400 calc .
H30 H Uiso -0.29790 0.02410 0.75840 0.310 0.0390 calc .
H31 H Uiso -0.27660 0.11500 0.75460 0.310 0.0310 calc .
H32 H Uiso -0.10500 0.15160 0.76520 0.310 0.0330 calc .
H34 H Uiso 0.48140 0.19650 1.17260 0.460 0.0430 calc .
H35 H Uiso 0.48960 0.10580 1.16080 0.460 0.0560 calc .
H36 H Uiso 0.33590 0.05450 1.16090 0.460 0.0430 calc .
H37 H Uiso 0.17390 0.09390 1.17270 0.460 0.0450 calc .
H38 H Uiso 0.16570 0.18450 1.18450 0.460 0.0400 calc .
H40 H Uiso 0.31540 0.29610 1.09330 0.430 0.0270 calc .
H41 H Uiso 0.43370 0.33720 1.04770 0.430 0.0380 calc .
H42 H Uiso 0.60070 0.36600 1.08480 0.430 0.0410 calc .
H43 H Uiso 0.64930 0.35380 1.16740 0.430 0.0480 calc .
H44 H Uiso 0.53100 0.31270 1.21300 0.430 0.0370 calc .
H75 H Uiso 0.15160 0.41770 1.08220 0.430 0.0520 calc .
H76 H Uiso 0.27530 0.45500 1.03710 0.430 0.0660 calc .
H77 H Uiso 0.44300 0.48170 1.07510 0.430 0.0630 calc .
H78 H Uiso 0.48710 0.47090 1.15810 0.430 0.0580 calc .
H79 H Uiso 0.36340 0.43360 1.20320 0.430 0.0450 calc .
H152 H Uiso -0.07070 0.36060 1.15790 0.410 0.0350 calc .
H153 H Uiso -0.23210 0.40230 1.12970 0.410 0.0420 calc .
H154 H Uiso -0.23470 0.49230 1.11360 0.410 0.0380 calc .
H155 H Uiso -0.07570 0.54060 1.12580 0.410 0.0440 calc .
H156 H Uiso 0.08570 0.49900 1.15400 0.410 0.0370 calc .
H158 H Uiso 0.12660 0.31940 0.79830 0.430 0.0350 calc .
H159 H Uiso 0.12550 0.41110 0.80150 0.430 0.0430 calc .
H160 H Uiso 0.28660 0.45760 0.80720 0.430 0.0360 calc .
H161 H Uiso 0.44870 0.41250 0.80980 0.430 0.0410 calc .
H162 H Uiso 0.44980 0.32080 0.80660 0.430 0.0390 calc .
H164 H Uiso 0.17720 0.31580 0.91880 0.410 0.0270 calc .
H165 H Uiso 0.19850 0.40510 0.93680 0.410 0.0450 calc .
H166 H Uiso 0.37010 0.44090 0.95360 0.410 0.0440 calc .
H167 H Uiso 0.52050 0.38750 0.95240 0.410 0.0320 calc .
H168 H Uiso 0.49930 0.29830 0.93440 0.410 0.0330 calc .


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

# 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
Cu1 Cl1 2.3385(8) . . yes
Cu1 P1 2.3743(10) . . yes
Cu1 P6 2.2789(9) . . yes
Cu1 P11 2.2888(10) . . yes
Cu2 Cl1 2.4002(8) . . yes
Cu2 Cl2 2.3773(10) . . yes
Cu2 P7 2.2335(11) . . yes
Cu2 P10 2.2295(10) . . yes
Cu3 P3 2.3271(10) . . yes
Cu3 P8 2.2768(10) . . yes
Cu3 P9 2.2790(11) . . yes
Cu3 Cl2 2.3479(10) . 4_555 yes
Fe1 P1 2.3824(10) . . yes
Fe1 P2 2.3734(10) . . yes
Fe1 P3 2.3610(10) . . yes
Fe1 P4 2.3746(11) . . yes
Fe1 P5 2.3741(11) . . yes
Fe1 C1 2.099(4) . . yes
Fe1 C2 2.088(4) . . yes
Fe1 C3 2.092(4) . . yes
Fe1 C4 2.103(4) . . yes
Fe1 C5 2.095(4) . . yes
P1 P2 2.1156(12) . . yes
P1 P5 2.1158(14) . . yes
P2 P3 2.1180(13) . . yes
P3 P4 2.1143(13) . . yes
P4 P5 2.1120(12) . . yes
P6 C11 1.847(3) . . yes
P6 C15 1.820(3) . . yes
P6 C21 1.824(4) . . yes
P7 C11 1.847(3) . . yes
P7 C127 1.807(6) . . yes
P7 C27 1.867(17) . . yes
P7 C13 1.842(3) . 4_554 yes
P8 C12 1.851(3) . . yes
P8 C86 1.893(5) . . yes
P8 C133 1.837(5) . . yes
P8 C33 1.832(8) . . yes
P8 C39 1.769(6) . . yes
P9 C13 1.844(3) . . yes
P9 C45 1.921(5) . . yes
P9 C51 1.825(9) . . yes
P9 C80 1.747(8) . . yes
P9 C151 1.832(14) . . yes
P10 C14 1.841(3) . . yes
P10 C57 1.841(4) . . yes
P10 C157 1.795(8) . . yes
P10 C12 1.837(3) . 4_554 yes
P11 C14 1.839(3) . . yes
P11 C63 1.812(8) . . yes
P11 C69 1.831(4) . . yes
P11 C163 1.857(11) . . yes
F1 B1 1.394(10) . . yes
F2 B1 1.355(8) . . yes
F3 B1 1.350(10) . . yes
F4 B1 1.390(8) . . yes
F5 B2 1.340(18) . . yes
F6 B2 1.356(16) . . yes
F7 B2 1.35(2) . . yes
F8 B2 1.377(18) . . yes
C1 C5 1.444(4) . . no
C1 C2 1.431(5) . . no
C1 C6 1.483(6) . . no
C2 C7 1.496(4) . . no
C2 C3 1.425(5) . . no
C3 C8 1.500(6) . . no
C3 C4 1.427(4) . . no
C4 C9 1.512(5) . . no
C4 C5 1.395(6) . . no
C5 C10 1.500(5) . . no
C15 C16 1.395(4) . . no
C15 C20 1.381(5) . . no
C16 C17 1.391(5) . . no
C17 C18 1.357(6) . . no
C18 C19 1.385(5) . . no
C19 C20 1.381(5) . . no
C21 C22 1.391(5) . . no
C21 C26 1.383(5) . . no
C22 C23 1.394(5) . . no
C23 C24 1.383(6) . . no
C24 C25 1.374(6) . . no
C25 C26 1.389(5) . . no
C27 C28 1.39(3) . . no
C27 C32 1.39(2) . . no
C28 C29 1.39(3) . . no
C29 C30 1.39(2) . . no
C30 C31 1.388(18) . . no
C31 C32 1.39(2) . . no
C33 C38 1.391(11) . . no
C33 C34 1.390(11) . . no
C34 C35 1.390(11) . . no
C35 C36 1.390(10) . . no
C36 C37 1.389(10) . . no
C37 C38 1.390(11) . . no
C39 C44 1.390(10) . . no
C39 C40 1.392(10) . . no
C40 C41 1.389(10) . . no
C41 C42 1.389(11) . . no
C42 C43 1.392(8) . . no
C43 C44 1.389(9) . . no
C45 C50 1.390(7) . . no
C45 C46 1.390(6) . . no
C46 C47 1.390(7) . . no
C47 C48 1.389(7) . . no
C48 C49 1.390(7) . . no
C49 C50 1.390(7) . . no
C51 C52 1.391(12) . . no
C51 C56 1.390(14) . . no
C52 C53 1.391(12) . . no
C53 C54 1.390(11) . . no
C54 C55 1.391(10) . . no
C55 C56 1.390(11) . . no
C57 C62 1.390(8) . . no
C57 C58 1.390(8) . . no
C58 C59 1.390(7) . . no
C59 C60 1.390(8) . . no
C60 C61 1.390(8) . . no
C61 C62 1.389(7) . . no
C63 C64 1.390(12) . . no
C63 C68 1.391(13) . . no
C64 C65 1.390(11) . . no
C65 C66 1.391(10) . . no
C66 C67 1.390(10) . . no
C67 C68 1.390(11) . . no
C69 C74 1.394(4) . . no
C69 C70 1.389(5) . . no
C70 C71 1.393(5) . . no
C71 C72 1.382(6) . . no
C72 C73 1.357(6) . . no
C73 C74 1.383(6) . . no
C75 C76 1.389(11) . . no
C75 C80 1.391(12) . . no
C76 C77 1.391(11) . . no
C77 C78 1.391(12) . . no
C78 C79 1.390(11) . . no
C79 C80 1.391(11) . . no
C81 C82 1.391(7) . . no
C81 C86 1.390(7) . . no
C82 C83 1.390(8) . . no
C83 C84 1.390(6) . . no
C84 C85 1.390(7) . . no
C85 C86 1.389(7) . . no
C6 H6A 0.9600 . . no
C6 H6B 0.9600 . . no
C6 H6C 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8A 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9A 0.9600 . . no
C10 H10B 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C11 H11B 0.9700 . . no
C11 H11A 0.9700 . . no
C12 H12B 0.9700 . . no
C12 H12A 0.9700 . . no
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 H26 0.9300 . . no
C127 C128 1.390(11) . . no
C127 C132 1.390(9) . . no
C28 H28 0.9300 . . no
C128 C129 1.391(10) . . no
C29 H29 0.9300 . . no
C129 C130 1.390(8) . . no
C30 H30 0.9300 . . no
C130 C131 1.390(7) . . no
C131 C132 1.390(10) . . no
C31 H31 0.9300 . . no
C32 H32 0.9300 . . no
C133 C134 1.389(8) . . no
C133 C138 1.390(8) . . no
C134 C135 1.391(7) . . no
C34 H34 0.9300 . . no
C135 C136 1.390(8) . . no
C35 H35 0.9300 . . no
C36 H36 0.9300 . . no
C136 C137 1.390(9) . . no
C37 H37 0.9300 . . no
C137 C138 1.390(7) . . no
C38 H38 0.9300 . . no
C40 H40 0.9300 . . no
C41 H41 0.9300 . . no
C42 H42 0.9300 . . no
C43 H43 0.9300 . . no
C44 H44 0.9300 . . no
C46 H46 0.9300 . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no
C49 H49 0.9300 . . no
C50 H50 0.9300 . . no
C151 C152 1.39(2) . . no
C151 C156 1.39(2) . . no
C52 H52 0.9300 . . no
C152 C153 1.39(2) . . no
C153 C154 1.390(14) . . no
C53 H53 0.9300 . . no
C154 C155 1.390(16) . . no
C54 H54 0.9300 . . no
C155 C156 1.390(17) . . no
C55 H55 0.9300 . . no
C56 H56 0.9300 . . no
C157 C158 1.390(12) . . no
C157 C162 1.391(12) . . no
C58 H58 0.9300 . . no
C158 C159 1.390(11) . . no
C59 H59 0.9300 . . no
C159 C160 1.389(10) . . no
C160 C161 1.389(10) . . no
C60 H60 0.9300 . . no
C61 H61 0.9300 . . no
C161 C162 1.390(11) . . no
C62 H62 0.9300 . . no
C163 C164 1.391(19) . . no
C163 C168 1.39(2) . . no
C164 C165 1.39(2) . . no
C64 H64 0.9300 . . no
C165 C166 1.390(15) . . no
C65 H65 0.9300 . . no
C166 C167 1.390(15) . . no
C66 H66 0.9300 . . no
C167 C168 1.390(18) . . no
C67 H67 0.9300 . . no
C68 H68 0.9300 . . no
C70 H70 0.9300 . . no
C71 H71 0.9300 . . no
C72 H72 0.9300 . . no
C73 H73 0.9300 . . no
C74 H74 0.9300 . . no
C75 H75 0.9300 . . no
C76 H76 0.9300 . . no
C77 H77 0.9300 . . no
C78 H78 0.9300 . . no
C79 H79 0.9300 . . no
C81 H81 0.9300 . . no
C82 H82 0.9300 . . no
C83 H83 0.9300 . . no
C84 H84 0.9300 . . no
C85 H85 0.9300 . . no
C128 H128 0.9300 . . no
C129 H129 0.9300 . . no
C130 H130 0.9300 . . no
C131 H131 0.9300 . . no
C132 H132 0.9300 . . no
C134 H134 0.9300 . . no
C135 H135 0.9300 . . no
C136 H136 0.9300 . . no
C137 H137 0.9300 . . no
C138 H138 0.9300 . . no
C152 H152 0.9300 . . no
C153 H153 0.9300 . . no
C154 H154 0.9300 . . no
C155 H155 0.9300 . . no
C156 H156 0.9300 . . no
C158 H158 0.9300 . . no
C159 H159 0.9300 . . no
C160 H160 0.9300 . . no
C161 H161 0.9300 . . no
C162 H162 0.9300 . . no
C164 H164 0.9300 . . no
C165 H165 0.9300 . . no
C166 H166 0.9300 . . no
C167 H167 0.9300 . . no
C168 H168 0.9300 . . 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
Cl1 Cu1 P1 98.78(3) . . . yes
Cl1 Cu1 P6 110.97(3) . . . yes
Cl1 Cu1 P11 112.23(3) . . . yes
P1 Cu1 P6 116.95(4) . . . yes
P1 Cu1 P11 105.32(4) . . . yes
P6 Cu1 P11 111.90(3) . . . yes
Cl1 Cu2 Cl2 101.39(3) . . . yes
Cl1 Cu2 P7 109.09(3) . . . yes
Cl1 Cu2 P10 110.11(4) . . . yes
Cl2 Cu2 P7 108.20(4) . . . yes
Cl2 Cu2 P10 107.66(4) . . . yes
P7 Cu2 P10 118.94(4) . . . yes
P3 Cu3 P8 108.25(4) . . . yes
P3 Cu3 P9 108.89(4) . . . yes
Cl2 Cu3 P3 105.66(4) 4_555 . . yes
P8 Cu3 P9 109.16(4) . . . yes
Cl2 Cu3 P8 109.98(4) 4_555 . . yes
Cl2 Cu3 P9 114.68(4) 4_555 . . yes
P1 Fe1 P2 52.83(3) . . . yes
P1 Fe1 P3 90.75(3) . . . yes
P1 Fe1 P4 91.35(4) . . . yes
P1 Fe1 P5 52.82(3) . . . yes
P1 Fe1 C1 100.01(10) . . . yes
P1 Fe1 C2 101.42(10) . . . yes
P1 Fe1 C3 133.86(9) . . . yes
P1 Fe1 C4 166.28(11) . . . yes
P1 Fe1 C5 131.47(11) . . . yes
P2 Fe1 P3 53.15(3) . . . yes
P2 Fe1 P4 93.48(4) . . . yes
P2 Fe1 P5 93.61(4) . . . yes
P2 Fe1 C1 101.26(11) . . . yes
P2 Fe1 C2 133.91(11) . . . yes
P2 Fe1 C3 166.28(11) . . . yes
P2 Fe1 C4 130.24(10) . . . yes
P2 Fe1 C5 100.18(11) . . . yes
P3 Fe1 P4 53.04(3) . . . yes
P3 Fe1 P5 92.12(4) . . . yes
P3 Fe1 C1 135.79(10) . . . yes
P3 Fe1 C2 167.61(10) . . . yes
P3 Fe1 C3 130.33(10) . . . yes
P3 Fe1 C4 100.93(10) . . . yes
P3 Fe1 C5 103.11(10) . . . yes
P4 Fe1 P5 52.82(3) . . . yes
P4 Fe1 C1 164.93(11) . . . yes
P4 Fe1 C2 128.08(11) . . . yes
P4 Fe1 C3 98.01(12) . . . yes
P4 Fe1 C4 101.41(12) . . . yes
P4 Fe1 C5 133.96(10) . . . yes
P5 Fe1 C1 128.30(9) . . . yes
P5 Fe1 C2 97.11(10) . . . yes
P5 Fe1 C3 99.30(10) . . . yes
P5 Fe1 C4 132.84(11) . . . yes
P5 Fe1 C5 163.68(10) . . . yes
C1 Fe1 C2 39.98(14) . . . yes
C1 Fe1 C3 66.97(15) . . . yes
C1 Fe1 C4 66.57(15) . . . yes
C1 Fe1 C5 40.27(13) . . . yes
C2 Fe1 C3 39.86(14) . . . yes
C2 Fe1 C4 66.71(13) . . . yes
C2 Fe1 C5 66.99(13) . . . yes
C3 Fe1 C4 39.76(12) . . . yes
C3 Fe1 C5 66.37(14) . . . yes
C4 Fe1 C5 38.81(16) . . . yes
Cu1 Cl1 Cu2 88.18(3) . . . yes
Cu2 Cl2 Cu3 89.92(4) . . 4_554 yes
Cu1 P1 Fe1 154.36(5) . . . yes
Cu1 P1 P2 129.83(5) . . . yes
Cu1 P1 P5 118.07(5) . . . yes
Fe1 P1 P2 63.37(4) . . . yes
Fe1 P1 P5 63.39(4) . . . yes
P2 P1 P5 109.76(5) . . . yes
Fe1 P2 P1 63.80(4) . . . yes
Fe1 P2 P3 63.12(4) . . . yes
P1 P2 P3 105.76(5) . . . yes
Cu3 P3 Fe1 148.24(4) . . . yes
Cu3 P3 P2 125.38(5) . . . yes
Cu3 P3 P4 124.23(5) . . . yes
Fe1 P3 P2 63.73(4) . . . yes
Fe1 P3 P4 63.81(4) . . . yes
P2 P3 P4 109.57(5) . . . yes
Fe1 P4 P3 63.15(4) . . . yes
Fe1 P4 P5 63.58(4) . . . yes
P3 P4 P5 107.55(6) . . . yes
Fe1 P5 P1 63.79(4) . . . yes
Fe1 P5 P4 63.60(4) . . . yes
P1 P5 P4 107.21(5) . . . yes
Cu1 P6 C11 115.69(11) . . . yes
Cu1 P6 C15 112.72(12) . . . yes
Cu1 P6 C21 117.55(11) . . . yes
C11 P6 C15 102.64(15) . . . yes
C11 P6 C21 102.35(15) . . . yes
C15 P6 C21 104.08(16) . . . yes
Cu2 P7 C11 115.27(11) . . . yes
Cu2 P7 C127 115.4(2) . . . yes
Cu2 P7 C27 122.2(6) . . . yes
Cu2 P7 C13 115.88(12) . . 4_554 yes
C11 P7 C127 106.2(3) . . . yes
C11 P7 C27 101.5(8) . . . yes
C11 P7 C13 97.40(15) . . 4_554 yes
C13 P7 C127 104.6(3) 4_554 . . yes
C13 P7 C27 100.8(7) 4_554 . . yes
Cu3 P8 C12 114.90(12) . . . yes
Cu3 P8 C86 113.12(16) . . . yes
Cu3 P8 C133 120.5(2) . . . yes
Cu3 P8 C33 111.8(3) . . . yes
Cu3 P8 C39 113.1(2) . . . yes
C12 P8 C86 101.34(19) . . . yes
C12 P8 C133 103.3(2) . . . yes
C12 P8 C33 106.3(3) . . . yes
C12 P8 C39 103.9(2) . . . yes
Cu3 P9 C13 115.08(12) . . . yes
Cu3 P9 C45 116.00(15) . . . yes
Cu3 P9 C51 120.5(3) . . . yes
Cu3 P9 C80 112.0(3) . . . yes
Cu3 P9 C151 114.1(5) . . . yes
C13 P9 C45 99.23(18) . . . yes
C13 P9 C51 103.0(4) . . . yes
C13 P9 C80 106.4(3) . . . yes
C13 P9 C151 103.5(6) . . . yes
Cu2 P10 C14 113.44(12) . . . yes
Cu2 P10 C57 123.2(2) . . . yes
Cu2 P10 C157 113.3(3) . . . yes
Cu2 P10 C12 115.17(12) . . 4_554 yes
C14 P10 C57 102.4(3) . . . yes
C14 P10 C157 107.3(4) . . . yes
C12 P10 C14 98.13(15) 4_554 . . yes
C12 P10 C57 100.8(3) 4_554 . . yes
C12 P10 C157 108.2(4) 4_554 . . yes
Cu1 P11 C14 114.90(12) . . . yes
Cu1 P11 C63 120.9(3) . . . yes
Cu1 P11 C69 114.37(12) . . . yes
Cu1 P11 C163 116.2(5) . . . yes
C14 P11 C63 102.2(4) . . . yes
C14 P11 C69 101.89(16) . . . yes
C14 P11 C163 104.0(6) . . . yes
C63 P11 C69 99.9(4) . . . yes
C69 P11 C163 103.8(6) . . . yes
Fe1 C1 C2 69.6(2) . . . yes
Fe1 C1 C5 69.7(2) . . . yes
Fe1 C1 C6 129.2(3) . . . yes
C2 C1 C5 106.8(3) . . . no
C2 C1 C6 126.8(3) . . . no
C5 C1 C6 126.2(3) . . . no
Fe1 C2 C1 70.4(2) . . . yes
Fe1 C2 C3 70.2(2) . . . yes
Fe1 C2 C7 127.0(3) . . . yes
C1 C2 C3 108.1(3) . . . no
C1 C2 C7 125.8(3) . . . no
C3 C2 C7 126.1(3) . . . no
Fe1 C3 C2 69.9(2) . . . yes
Fe1 C3 C4 70.5(2) . . . yes
Fe1 C3 C8 128.6(3) . . . yes
C2 C3 C4 107.8(3) . . . no
C2 C3 C8 126.2(3) . . . no
C4 C3 C8 125.8(3) . . . no
Fe1 C4 C3 69.7(2) . . . yes
Fe1 C4 C5 70.3(2) . . . yes
Fe1 C4 C9 129.1(3) . . . yes
C3 C4 C5 108.6(3) . . . no
C3 C4 C9 124.0(4) . . . no
C5 C4 C9 127.3(3) . . . no
Fe1 C5 C1 70.0(2) . . . yes
Fe1 C5 C4 70.9(2) . . . yes
Fe1 C5 C10 127.6(3) . . . yes
C1 C5 C4 108.6(3) . . . no
C1 C5 C10 124.0(3) . . . no
C4 C5 C10 127.3(3) . . . no
P6 C11 P7 114.94(19) . . . yes
P8 C12 P10 114.5(2) . . 4_555 yes
P7 C13 P9 114.39(19) 4_555 . . yes
P10 C14 P11 114.1(2) . . . yes
P6 C15 C16 117.2(3) . . . yes
P6 C15 C20 124.3(2) . . . yes
C16 C15 C20 118.4(3) . . . no
C15 C16 C17 120.5(3) . . . no
C16 C17 C18 120.2(3) . . . no
C17 C18 C19 120.0(3) . . . no
C18 C19 C20 120.3(4) . . . no
C15 C20 C19 120.6(3) . . . no
P6 C21 C22 123.4(3) . . . yes
P6 C21 C26 117.2(3) . . . yes
C22 C21 C26 119.4(3) . . . no
C21 C22 C23 119.7(3) . . . no
C22 C23 C24 120.2(4) . . . no
C23 C24 C25 119.9(4) . . . no
C24 C25 C26 120.2(3) . . . no
C21 C26 C25 120.5(3) . . . no
C28 C27 C32 120.0(15) . . . no
P7 C27 C28 123.4(13) . . . yes
P7 C27 C32 116.5(14) . . . yes
C27 C28 C29 120.0(16) . . . no
C28 C29 C30 120.0(13) . . . no
C29 C30 C31 120.0(14) . . . no
C30 C31 C32 120.1(14) . . . no
C27 C32 C31 119.9(13) . . . no
P8 C33 C38 119.9(6) . . . yes
P8 C33 C34 120.1(6) . . . yes
C34 C33 C38 119.9(7) . . . no
C33 C34 C35 120.1(6) . . . no
C34 C35 C36 119.9(6) . . . no
C35 C36 C37 120.1(7) . . . no
C36 C37 C38 120.0(6) . . . no
C33 C38 C37 120.0(6) . . . no
P8 C39 C44 121.5(4) . . . yes
P8 C39 C40 118.6(5) . . . yes
C40 C39 C44 119.9(6) . . . no
C39 C40 C41 120.0(6) . . . no
C40 C41 C42 120.0(6) . . . no
C41 C42 C43 120.0(7) . . . no
C42 C43 C44 119.9(6) . . . no
C39 C44 C43 120.1(5) . . . no
P9 C45 C46 115.0(4) . . . yes
P9 C45 C50 125.0(3) . . . yes
C46 C45 C50 120.0(4) . . . no
C45 C46 C47 120.0(4) . . . no
C46 C47 C48 120.0(4) . . . no
C47 C48 C49 120.1(5) . . . no
C48 C49 C50 120.0(4) . . . no
C45 C50 C49 120.0(4) . . . no
P9 C51 C52 116.6(7) . . . yes
P9 C51 C56 123.3(6) . . . yes
C52 C51 C56 120.0(8) . . . no
C51 C52 C53 119.9(8) . . . no
C52 C53 C54 120.0(7) . . . no
C53 C54 C55 120.1(7) . . . no
C54 C55 C56 119.9(7) . . . no
C51 C56 C55 120.0(7) . . . no
C58 C57 C62 120.0(4) . . . no
P10 C57 C58 116.4(4) . . . yes
P10 C57 C62 123.6(4) . . . yes
C57 C58 C59 120.0(5) . . . no
C58 C59 C60 120.0(4) . . . no
C59 C60 C61 120.0(4) . . . no
C60 C61 C62 120.0(5) . . . no
C57 C62 C61 120.0(5) . . . no
C64 C63 C68 120.0(7) . . . no
P11 C63 C64 119.7(7) . . . yes
P11 C63 C68 120.3(7) . . . yes
C63 C64 C65 120.0(7) . . . no
C64 C65 C66 120.1(6) . . . no
C65 C66 C67 120.0(6) . . . no
C66 C67 C68 120.0(6) . . . no
C63 C68 C67 120.1(7) . . . no
P11 C69 C70 123.2(2) . . . yes
P11 C69 C74 118.2(3) . . . yes
C70 C69 C74 118.6(3) . . . no
C69 C70 C71 120.2(3) . . . no
C70 C71 C72 119.8(4) . . . no
C71 C72 C73 120.4(4) . . . no
C72 C73 C74 120.4(3) . . . no
C69 C74 C73 120.5(4) . . . no
C76 C75 C80 120.0(7) . . . no
C75 C76 C77 120.1(6) . . . no
C76 C77 C78 119.9(7) . . . no
C77 C78 C79 120.0(7) . . . no
C78 C79 C80 120.1(6) . . . no
P9 C80 C75 119.4(6) . . . yes
P9 C80 C79 120.8(6) . . . yes
C75 C80 C79 119.9(7) . . . no
C82 C81 C86 119.9(4) . . . no
C81 C82 C83 120.0(4) . . . no
C82 C83 C84 120.0(5) . . . no
C83 C84 C85 120.0(5) . . . no
C84 C85 C86 120.0(4) . . . no
P8 C86 C81 115.4(4) . . . yes
C81 C86 C85 120.1(4) . . . no
P8 C86 C85 124.4(3) . . . yes
H6B C6 H6C 109.00 . . . no
C1 C6 H6A 110.00 . . . no
C1 C6 H6B 109.00 . . . no
C1 C6 H6C 110.00 . . . no
H6A C6 H6B 110.00 . . . no
H6A C6 H6C 109.00 . . . no
C2 C7 H7A 109.00 . . . no
H7A C7 H7B 109.00 . . . no
C2 C7 H7B 109.00 . . . no
C2 C7 H7C 109.00 . . . no
H7A C7 H7C 110.00 . . . no
H7B C7 H7C 109.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8A 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 110.00 . . . no
C3 C8 H8C 109.00 . . . no
H8B C8 H8C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 110.00 . . . no
C4 C9 H9C 110.00 . . . no
H9B C9 H9C 109.00 . . . no
C5 C10 H10A 109.00 . . . no
C5 C10 H10B 109.00 . . . no
C5 C10 H10C 109.00 . . . no
H10A C10 H10B 110.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 109.00 . . . no
P6 C11 H11B 108.00 . . . no
P7 C11 H11A 109.00 . . . no
P6 C11 H11A 109.00 . . . no
H11A C11 H11B 107.00 . . . no
P7 C11 H11B 109.00 . . . no
H12A C12 H12B 107.00 . . . no
P8 C12 H12B 109.00 . . . no
P8 C12 H12A 109.00 . . . no
P10 C12 H12B 109.00 4_555 . . no
P10 C12 H12A 109.00 4_555 . . no
P9 C13 H13B 109.00 . . . no
P7 C13 H13B 109.00 4_555 . . no
H13A C13 H13B 107.00 . . . no
P7 C13 H13A 109.00 4_555 . . no
P9 C13 H13A 109.00 . . . no
P10 C14 H14A 109.00 . . . no
P11 C14 H14B 109.00 . . . no
P10 C14 H14B 109.00 . . . no
P11 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C17 C16 H16 120.00 . . . no
C15 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 120.00 . . . no
C25 C26 H26 120.00 . . . no
P7 C127 C132 118.8(5) . . . yes
C128 C127 C132 120.0(6) . . . no
P7 C127 C128 121.1(5) . . . yes
C127 C128 C129 120.0(6) . . . no
C29 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C28 C29 H29 120.00 . . . no
C128 C129 C130 120.0(5) . . . no
C30 C29 H29 120.00 . . . no
C129 C130 C131 120.0(5) . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C130 C131 C132 120.0(5) . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C27 C32 H32 120.00 . . . no
C127 C132 C131 120.0(5) . . . no
C134 C133 C138 120.0(4) . . . no
P8 C133 C138 116.3(4) . . . yes
P8 C133 C134 123.6(4) . . . yes
C33 C34 H34 120.00 . . . no
C133 C134 C135 120.0(5) . . . no
C35 C34 H34 120.00 . . . no
C134 C135 C136 120.0(5) . . . no
C36 C35 H35 120.00 . . . no
C34 C35 H35 120.00 . . . no
C35 C36 H36 120.00 . . . no
C135 C136 C137 120.0(4) . . . no
C37 C36 H36 120.00 . . . no
C38 C37 H37 120.00 . . . no
C36 C37 H37 120.00 . . . no
C136 C137 C138 120.0(5) . . . no
C133 C138 C137 120.0(5) . . . no
C33 C38 H38 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C44 C43 H43 120.00 . . . no
C42 C43 H43 120.00 . . . no
C39 C44 H44 120.00 . . . no
C43 C44 H44 120.00 . . . no
C47 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no
C48 C47 H47 120.00 . . . no
C46 C47 H47 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C50 C49 H49 120.00 . . . no
C48 C49 H49 120.00 . . . no
C45 C50 H50 120.00 . . . no
C49 C50 H50 120.00 . . . no
P9 C151 C156 119.7(10) . . . yes
P9 C151 C152 120.4(11) . . . yes
C152 C151 C156 120.0(12) . . . no
C151 C152 C153 120.0(11) . . . no
C53 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C54 C53 H53 120.00 . . . no
C152 C153 C154 120.0(11) . . . no
C52 C53 H53 120.00 . . . no
C53 C54 H54 120.00 . . . no
C153 C154 C155 120.0(10) . . . no
C55 C54 H54 120.00 . . . no
C154 C155 C156 119.9(10) . . . no
C54 C55 H55 120.00 . . . no
C56 C55 H55 120.00 . . . no
C51 C56 H56 120.00 . . . no
C151 C156 C155 120.0(11) . . . no
C55 C56 H56 120.00 . . . no
C158 C157 C162 119.9(7) . . . no
P10 C157 C158 120.4(7) . . . yes
P10 C157 C162 119.7(7) . . . yes
C59 C58 H58 120.00 . . . no
C157 C158 C159 120.1(7) . . . no
C57 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C158 C159 C160 119.9(7) . . . no
C159 C160 C161 120.1(7) . . . no
C61 C60 H60 120.00 . . . no
C59 C60 H60 120.00 . . . no
C62 C61 H61 120.00 . . . no
C160 C161 C162 120.0(7) . . . no
C60 C61 H61 120.00 . . . no
C57 C62 H62 120.00 . . . no
C61 C62 H62 120.00 . . . no
C157 C162 C161 120.0(7) . . . no
P11 C163 C164 119.0(11) . . . yes
P11 C163 C168 121.0(10) . . . yes
C164 C163 C168 120.0(11) . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C163 C164 C165 119.9(11) . . . no
C164 C165 C166 120.1(10) . . . no
C66 C65 H65 120.00 . . . no
C64 C65 H65 120.00 . . . no
C67 C66 H66 120.00 . . . no
C165 C166 C167 119.9(11) . . . no
C65 C66 H66 120.00 . . . no
C68 C67 H67 120.00 . . . no
C66 C67 H67 120.00 . . . no
C166 C167 C168 120.0(10) . . . no
C63 C68 H68 120.00 . . . no
C163 C168 C167 120.0(11) . . . no
C67 C68 H68 120.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C72 C71 H71 120.00 . . . no
C70 C71 H71 120.00 . . . no
C71 C72 H72 120.00 . . . no
C73 C72 H72 120.00 . . . no
C72 C73 H73 120.00 . . . no
C74 C73 H73 120.00 . . . no
C69 C74 H74 120.00 . . . no
C73 C74 H74 120.00 . . . no
C76 C75 H75 120.00 . . . no
C80 C75 H75 120.00 . . . no
C75 C76 H76 120.00 . . . no
C77 C76 H76 120.00 . . . no
C76 C77 H77 120.00 . . . no
C78 C77 H77 120.00 . . . no
C79 C78 H78 120.00 . . . no
C77 C78 H78 120.00 . . . no
C78 C79 H79 120.00 . . . no
C80 C79 H79 120.00 . . . no
C82 C81 H81 120.00 . . . no
C86 C81 H81 120.00 . . . no
C83 C82 H82 120.00 . . . no
C81 C82 H82 120.00 . . . no
C84 C83 H83 120.00 . . . no
C82 C83 H83 120.00 . . . no
C83 C84 H84 120.00 . . . no
C85 C84 H84 120.00 . . . no
C84 C85 H85 120.00 . . . no
C86 C85 H85 120.00 . . . no
C129 C128 H128 120.00 . . . no
C127 C128 H128 120.00 . . . no
C128 C129 H129 120.00 . . . no
C130 C129 H129 120.00 . . . no
C129 C130 H130 120.00 . . . no
C131 C130 H130 120.00 . . . no
C132 C131 H131 120.00 . . . no
C130 C131 H131 120.00 . . . no
C127 C132 H132 120.00 . . . no
C131 C132 H132 120.00 . . . no
C133 C134 H134 120.00 . . . no
C135 C134 H134 120.00 . . . no
C136 C135 H135 120.00 . . . no
C134 C135 H135 120.00 . . . no
C137 C136 H136 120.00 . . . no
C135 C136 H136 120.00 . . . no
C136 C137 H137 120.00 . . . no
C138 C137 H137 120.00 . . . no
C137 C138 H138 120.00 . . . no
C133 C138 H138 120.00 . . . no
C151 C152 H152 120.00 . . . no
C153 C152 H152 120.00 . . . no
C152 C153 H153 120.00 . . . no
C154 C153 H153 120.00 . . . no
C153 C154 H154 120.00 . . . no
C155 C154 H154 120.00 . . . no
C154 C155 H155 120.00 . . . no
C156 C155 H155 120.00 . . . no
C151 C156 H156 120.00 . . . no
C155 C156 H156 120.00 . . . no
C157 C158 H158 120.00 . . . no
C159 C158 H158 120.00 . . . no
C158 C159 H159 120.00 . . . no
C160 C159 H159 120.00 . . . no
C159 C160 H160 120.00 . . . no
C161 C160 H160 120.00 . . . no
C160 C161 H161 120.00 . . . no
C162 C161 H161 120.00 . . . no
C157 C162 H162 120.00 . . . no
C161 C162 H162 120.00 . . . no
C163 C164 H164 120.00 . . . no
C165 C164 H164 120.00 . . . no
C164 C165 H165 120.00 . . . no
C166 C165 H165 120.00 . . . no
C165 C166 H166 120.00 . . . no
C167 C166 H166 120.00 . . . no
C166 C167 H167 120.00 . . . no
C168 C167 H167 120.00 . . . no
C163 C168 H168 120.00 . . . no
C167 C168 H168 120.00 . . . no
F1 B1 F2 108.6(7) . . . yes
F1 B1 F3 112.1(7) . . . yes
F1 B1 F4 108.1(6) . . . yes
F2 B1 F3 110.5(6) . . . yes
F2 B1 F4 107.1(6) . . . yes
F3 B1 F4 110.3(7) . . . yes
F5 B2 F6 109.3(11) . . . yes
F5 B2 F7 108.7(13) . . . yes
F5 B2 F8 109.7(12) . . . yes
F6 B2 F7 111.6(12) . . . yes
F6 B2 F8 108.2(12) . . . yes
F7 B2 F8 109.3(13) . . . yes

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
P1 Cu1 Cl1 Cu2 172.20(3) . . . . no
P6 Cu1 Cl1 Cu2 -64.42(4) . . . . no
P11 Cu1 Cl1 Cu2 61.60(4) . . . . no
P6 Cu1 P11 C69 -53.68(13) . . . . no
P6 Cu1 P1 P5 -138.69(5) . . . . no
P11 Cu1 P1 P5 96.34(5) . . . . no
P11 Cu1 P6 C21 174.64(11) . . . . no
P1 Cu1 P6 C21 53.06(11) . . . . no
Cl1 Cu1 P1 P2 179.60(6) . . . . no
P6 Cu1 P1 P2 60.61(8) . . . . no
P11 Cu1 P1 P2 -64.35(7) . . . . no
Cl1 Cu1 P11 C14 -61.82(13) . . . . no
Cl1 Cu1 P1 Fe1 66.73(11) . . . . no
P6 Cu1 P1 Fe1 -52.25(12) . . . . no
P11 Cu1 P1 Fe1 -177.22(10) . . . . no
Cl1 Cu1 P11 C63 61.5(5) . . . . no
P1 Cu1 P11 C63 -45.0(5) . . . . no
P6 Cu1 P11 C63 -173.0(5) . . . . no
Cl1 Cu1 P1 P5 -19.71(6) . . . . no
P1 Cu1 P6 C15 -68.00(13) . . . . no
P11 Cu1 P6 C15 53.58(13) . . . . no
Cl1 Cu1 P6 C21 -59.15(11) . . . . no
Cl1 Cu1 P11 C69 -179.19(12) . . . . no
P1 Cu1 P11 C69 74.38(12) . . . . no
Cl1 Cu1 P6 C11 62.10(13) . . . . no
P6 Cu1 P11 C14 63.69(13) . . . . no
P1 Cu1 P6 C11 174.31(13) . . . . no
P1 Cu1 P11 C14 -168.25(13) . . . . no
Cl1 Cu1 P6 C15 179.78(12) . . . . no
P11 Cu1 P6 C11 -64.11(14) . . . . no
Cl1 Cu2 P7 C127 57.5(4) . . . . no
P10 Cu2 Cl2 Cu3 66.35(4) . . . 4_554 no
P7 Cu2 Cl2 Cu3 -63.38(4) . . . 4_554 no
P10 Cu2 P7 C11 60.33(14) . . . . no
Cl2 Cu2 P7 C127 -52.0(4) . . . . no
P10 Cu2 Cl1 Cu1 -65.52(4) . . . . no
Cl1 Cu2 Cl2 Cu3 -178.05(3) . . . 4_554 no
Cl2 Cu2 P7 C11 -176.54(13) . . . . no
Cl1 Cu2 P10 C12 -178.24(12) . . . 4_554 no
Cl2 Cu2 P10 C12 -68.54(13) . . . 4_554 no
P7 Cu2 P10 C12 54.86(13) . . . 4_554 no
P7 Cu2 Cl1 Cu1 66.69(4) . . . . no
P10 Cu2 P7 C127 -175.2(4) . . . . no
Cl1 Cu2 P7 C13 -179.83(12) . . . 4_554 no
Cl2 Cu2 P7 C13 70.68(13) . . . 4_554 no
P7 Cu2 P10 C57 178.5(3) . . . . no
Cl1 Cu2 P7 C11 -67.05(13) . . . . no
Cl2 Cu2 P10 C14 179.49(12) . . . . no
P7 Cu2 P10 C14 -57.11(13) . . . . no
Cl2 Cu2 Cl1 Cu1 -179.31(3) . . . . no
Cl2 Cu2 P10 C57 55.1(3) . . . . no
Cl1 Cu2 P10 C14 69.78(13) . . . . no
Cl1 Cu2 P10 C57 -54.6(3) . . . . no
P10 Cu2 P7 C13 -52.46(13) . . . 4_554 no
P8 Cu3 Cl2 Cu2 -64.00(4) 4_554 4_554 . . no
P8 Cu3 P9 C13 -68.17(14) . . . . no
Cl2 Cu3 P9 C13 55.73(14) 4_555 . . . no
P9 Cu3 Cl2 Cu2 59.46(4) 4_554 4_554 . . no
P8 Cu3 P9 C45 47.01(16) . . . . no
Cl2 Cu3 P9 C45 170.90(15) 4_555 . . . no
P3 Cu3 Cl2 Cu2 179.39(4) 4_554 4_554 . . no
P3 Cu3 P8 C12 -176.78(13) . . . . no
P9 Cu3 P8 C12 64.84(13) . . . . no
Cl2 Cu3 P8 C12 -61.80(13) 4_555 . . . no
P3 Cu3 P9 C45 -70.98(15) . . . . no
Cl2 Cu3 P8 C86 -177.50(17) 4_555 . . . no
P3 Cu3 P8 C133 -52.2(2) . . . . no
P9 Cu3 P8 C133 -170.6(2) . . . . no
Cl2 Cu3 P8 C133 62.8(2) 4_555 . . . no
P3 Cu3 P9 C13 173.85(14) . . . . no
P8 Cu3 P9 C51 167.5(4) . . . . no
Cl2 Cu3 P9 C51 -68.7(4) 4_555 . . . no
P8 Cu3 P3 Fe1 123.94(9) . . . . no
P9 Cu3 P3 Fe1 -117.50(9) . . . . no
Cl2 Cu3 P3 Fe1 6.16(10) 4_555 . . . no
P8 Cu3 P3 P2 27.31(7) . . . . no
P3 Cu3 P9 C51 49.5(4) . . . . no
P9 Cu3 P8 C86 -50.87(17) . . . . no
P9 Cu3 P3 P4 -22.64(7) . . . . no
P3 Cu3 P8 C86 67.52(17) . . . . no
P9 Cu3 P3 P2 145.86(6) . . . . no
Cl2 Cu3 P3 P2 -90.48(6) 4_555 . . . no
Cl2 Cu3 P3 P4 101.03(6) 4_555 . . . no
P8 Cu3 P3 P4 -141.19(6) . . . . no
C2 Fe1 C5 C1 38.1(2) . . . . no
C3 Fe1 C5 C1 81.7(2) . . . . no
P3 Fe1 C5 C1 -149.73(19) . . . . no
P4 Fe1 C5 C1 159.55(17) . . . . no
C1 Fe1 P3 Cu3 -50.29(18) . . . . no
P1 Fe1 P3 P2 -40.10(4) . . . . no
P4 Fe1 P3 P2 -131.23(5) . . . . no
P5 Fe1 P3 P2 -92.93(4) . . . . no
C1 Fe1 P3 P2 65.13(15) . . . . no
C3 Fe1 P3 Cu3 47.56(17) . . . . no
C4 Fe1 P3 Cu3 17.23(15) . . . . no
C5 Fe1 P3 Cu3 -22.43(15) . . . . no
C5 Fe1 P2 P3 -98.83(10) . . . . no
P2 Fe1 C5 C1 -95.5(2) . . . . no
P5 Fe1 P3 P4 38.30(4) . . . . no
C1 Fe1 P3 P4 -163.65(15) . . . . no
C3 Fe1 P3 P4 -65.79(14) . . . . no
C4 Fe1 P3 P4 -96.13(12) . . . . no
C5 Fe1 P3 P4 -135.79(12) . . . . no
C1 Fe1 P1 P5 131.00(10) . . . . no
P1 Fe1 C2 C1 92.01(18) . . . . no
P2 Fe1 C2 C1 43.4(2) . . . . no
P4 Fe1 C2 C1 -167.11(16) . . . . no
P5 Fe1 C2 C1 145.42(18) . . . . no
C3 Fe1 P3 P2 162.98(14) . . . . no
C4 Fe1 P3 P2 132.64(12) . . . . no
C5 Fe1 P3 P2 92.99(12) . . . . no
P1 Fe1 P3 P4 91.13(4) . . . . no
P2 Fe1 P3 P4 131.23(5) . . . . no
C4 Fe1 P4 P3 95.18(10) . . . . no
C5 Fe1 P4 P3 70.65(15) . . . . no
P1 Fe1 P4 P5 39.05(4) . . . . no
P2 Fe1 P4 P5 91.89(4) . . . . no
P3 Fe1 P4 P5 128.97(5) . . . . no
C2 Fe1 P4 P5 -66.61(12) . . . . no
C3 Fe1 P4 P5 -95.63(9) . . . . no
C4 Fe1 P4 P5 -135.85(10) . . . . no
C5 Fe1 P4 P5 -160.38(15) . . . . no
C1 Fe1 C2 C7 -120.6(4) . . . . no
C3 Fe1 C2 C7 120.9(4) . . . . no
C4 Fe1 C2 C7 158.7(4) . . . . no
P2 Fe1 P5 P1 36.13(4) . . . . no
P3 Fe1 P5 P1 89.33(4) . . . . no
P4 Fe1 P5 P1 127.77(5) . . . . no
C1 Fe1 P5 P1 -71.27(14) . . . . no
C2 Fe1 P5 P1 -98.96(11) . . . . no
C3 Fe1 P5 P1 -139.20(11) . . . . no
C4 Fe1 P5 P1 -163.63(14) . . . . no
P1 Fe1 P5 P4 -127.77(5) . . . . no
P2 Fe1 P5 P4 -91.64(4) . . . . no
P3 Fe1 P5 P4 -38.44(4) . . . . no
C1 Fe1 P5 P4 160.96(14) . . . . no
C2 Fe1 P5 P4 133.27(11) . . . . no
C3 Fe1 P5 P4 93.04(11) . . . . no
C4 Fe1 P5 P4 68.60(15) . . . . no
P1 Fe1 P4 P3 -89.92(4) . . . . no
P2 Fe1 P4 P3 -37.08(4) . . . . no
P5 Fe1 P4 P3 -128.97(5) . . . . no
C2 Fe1 P4 P3 164.42(12) . . . . no
C3 Fe1 P4 P3 135.40(9) . . . . no
P1 Fe1 P3 Cu3 -155.52(9) . . . . no
P2 Fe1 P3 Cu3 -115.42(10) . . . . no
P4 Fe1 P3 Cu3 113.35(10) . . . . no
P5 Fe1 P3 Cu3 151.66(9) . . . . no
P2 Fe1 P1 Cu1 127.67(12) . . . . no
P3 Fe1 P1 Cu1 167.97(11) . . . . no
P4 Fe1 P1 Cu1 -138.99(11) . . . . no
P5 Fe1 P1 Cu1 -99.94(11) . . . . no
C1 Fe1 P1 Cu1 31.07(15) . . . . no
C2 Fe1 P1 Cu1 -9.63(16) . . . . no
C3 Fe1 P1 Cu1 -36.5(2) . . . . no
C5 Fe1 P1 Cu1 59.65(17) . . . . no
P3 Fe1 P1 P2 40.31(4) . . . . no
P4 Fe1 P1 P2 93.35(4) . . . . no
P5 Fe1 P1 P2 132.40(5) . . . . no
C1 Fe1 P1 P2 -96.60(10) . . . . no
C2 Fe1 P1 P2 -137.30(11) . . . . no
C3 Fe1 P1 P2 -164.18(16) . . . . no
C5 Fe1 P1 P2 -68.01(13) . . . . no
P2 Fe1 P1 P5 -132.40(5) . . . . no
P3 Fe1 P1 P5 -92.09(4) . . . . no
P4 Fe1 P1 P5 -39.05(4) . . . . no
P3 Fe1 C4 C3 143.0(2) . . . . no
C2 Fe1 P1 P5 90.31(11) . . . . no
C3 Fe1 P1 P5 63.42(16) . . . . no
C5 Fe1 P1 P5 159.59(13) . . . . no
P2 Fe1 C4 C5 -46.9(2) . . . . no
P3 Fe1 C4 C5 -97.39(19) . . . . no
P4 Fe1 C4 C5 -151.53(18) . . . . no
P5 Fe1 C4 C5 159.30(16) . . . . no
C1 Fe1 C4 C5 38.0(2) . . . . no
C2 Fe1 C4 C5 81.7(2) . . . . no
C3 Fe1 C4 C5 119.6(3) . . . . no
P2 Fe1 C4 C9 75.6(4) . . . . no
P3 Fe1 C4 C9 25.2(3) . . . . no
P4 Fe1 C4 C9 -29.0(3) . . . . no
P3 Fe1 P2 P1 -126.07(5) . . . . no
P4 Fe1 P2 P1 -89.05(4) . . . . no
P5 Fe1 P2 P1 -36.13(4) . . . . no
C1 Fe1 P2 P1 94.10(9) . . . . no
C2 Fe1 P2 P1 67.34(14) . . . . no
C4 Fe1 P2 P1 162.83(15) . . . . no
C5 Fe1 P2 P1 135.10(11) . . . . no
P1 Fe1 P2 P3 126.07(5) . . . . no
P4 Fe1 P2 P3 37.02(4) . . . . no
P5 Fe1 P2 P3 89.94(4) . . . . no
C1 Fe1 P2 P3 -139.84(9) . . . . no
C2 Fe1 P2 P3 -166.59(13) . . . . no
C4 Fe1 P2 P3 -71.11(16) . . . . no
P1 Fe1 C1 C2 -95.88(19) . . . . no
P2 Fe1 C1 C2 -149.68(18) . . . . no
P3 Fe1 C1 C2 162.57(16) . . . . no
P5 Fe1 C1 C2 -45.9(2) . . . . no
C3 Fe1 C1 C2 37.71(19) . . . . no
C4 Fe1 C1 C2 81.2(2) . . . . no
C5 Fe1 C1 C2 117.8(3) . . . . no
P1 Fe1 C1 C5 146.3(2) . . . . no
P2 Fe1 C1 C5 92.5(2) . . . . no
P3 Fe1 C1 C5 44.8(3) . . . . no
P5 Fe1 C1 C5 -163.67(17) . . . . no
C2 Fe1 C1 C5 -117.8(3) . . . . no
C3 Fe1 C1 C5 -80.1(2) . . . . no
C4 Fe1 C1 C5 -36.7(2) . . . . no
P1 Fe1 C1 C6 25.5(3) . . . . no
P2 Fe1 C1 C6 -28.3(3) . . . . no
P3 Fe1 C1 C6 -76.0(3) . . . . no
P5 Fe1 C1 C6 75.6(3) . . . . no
C2 Fe1 C1 C6 121.4(4) . . . . no
C3 Fe1 C1 C6 159.1(3) . . . . no
C4 Fe1 C1 C6 -157.5(3) . . . . no
C5 Fe1 C1 C6 -120.8(4) . . . . no
C4 Fe1 C5 C10 -122.9(4) . . . . no
C1 Fe1 C3 C8 -158.7(3) . . . . no
C2 Fe1 C3 C8 -120.8(4) . . . . no
C4 Fe1 C3 C8 120.8(4) . . . . no
C5 Fe1 C3 C8 157.3(3) . . . . no
C3 Fe1 C2 C1 -118.6(3) . . . . no
C5 Fe1 C2 C7 -159.0(4) . . . . no
C5 Fe1 C2 C1 -38.4(2) . . . . no
P1 Fe1 C2 C3 -149.42(18) . . . . no
P2 Fe1 C2 C3 161.97(16) . . . . no
P4 Fe1 C2 C3 -48.5(2) . . . . no
P5 Fe1 C2 C3 -96.01(19) . . . . no
P1 Fe1 C5 C1 -46.8(2) . . . . no
P2 Fe1 C4 C3 -166.57(18) . . . . no
C5 Fe1 C2 C3 80.2(2) . . . . no
P4 Fe1 C4 C3 88.8(2) . . . . no
P5 Fe1 C4 C3 39.7(3) . . . . no
C1 Fe1 C4 C3 -81.6(2) . . . . no
C2 Fe1 C4 C3 -37.9(2) . . . . no
C5 Fe1 C4 C3 -119.6(3) . . . . no
C1 Fe1 C3 C2 -37.82(19) . . . . no
C4 Fe1 C2 C1 -80.8(2) . . . . no
C5 Fe1 C3 C2 -81.9(2) . . . . no
P1 Fe1 C3 C4 162.09(19) . . . . no
P3 Fe1 C3 C4 -50.8(3) . . . . no
P4 Fe1 C3 C4 -98.2(2) . . . . no
P5 Fe1 C3 C4 -151.7(2) . . . . no
C1 Fe1 C2 C3 118.6(3) . . . . no
C4 Fe1 C2 C3 37.8(2) . . . . no
C5 Fe1 C3 C4 36.5(2) . . . . no
P1 Fe1 C2 C7 -28.6(3) . . . . no
P2 Fe1 C2 C7 -77.2(4) . . . . no
P4 Fe1 C2 C7 72.3(4) . . . . no
P5 Fe1 C2 C7 24.8(3) . . . . no
C5 Fe1 C4 C9 122.5(4) . . . . no
C3 Fe1 C4 C9 -117.8(5) . . . . no
C4 Fe1 C3 C2 -118.3(3) . . . . no
P1 Fe1 C5 C4 -165.87(16) . . . . no
P2 Fe1 C5 C4 145.48(18) . . . . no
P3 Fe1 C5 C4 91.20(19) . . . . no
P4 Fe1 C5 C4 40.5(2) . . . . no
C1 Fe1 C5 C4 -119.1(3) . . . . no
C1 Fe1 C3 C4 80.5(2) . . . . no
C2 Fe1 C3 C4 118.3(3) . . . . no
P1 Fe1 C5 C10 71.3(3) . . . . no
P1 Fe1 C3 C8 -77.1(3) . . . . no
P1 Fe1 C3 C2 43.8(3) . . . . no
P3 Fe1 C3 C2 -169.18(16) . . . . no
P4 Fe1 C3 C2 143.43(18) . . . . no
P5 Fe1 C3 C2 89.98(19) . . . . no
C3 Fe1 C5 C10 -160.2(4) . . . . no
C4 Fe1 C5 C1 119.1(3) . . . . no
C1 Fe1 C5 C10 118.1(4) . . . . no
P2 Fe1 C5 C10 22.6(3) . . . . no
P3 Fe1 C3 C8 70.0(3) . . . . no
P4 Fe1 C3 C8 22.6(3) . . . . no
P5 Fe1 C3 C8 -30.9(3) . . . . no
C2 Fe1 C5 C4 -80.9(2) . . . . no
C3 Fe1 C5 C4 -37.4(2) . . . . no
P3 Fe1 C5 C10 -31.7(3) . . . . no
P4 Fe1 C5 C10 -82.4(4) . . . . no
C2 Fe1 C4 C9 -155.7(4) . . . . no
C2 Fe1 C5 C10 156.2(4) . . . . no
C1 Fe1 C4 C9 160.6(4) . . . . no
P5 Fe1 C4 C9 -78.2(3) . . . . no
Cu1 P1 P2 Fe1 -153.51(7) . . . . no
P5 P1 P2 P3 -3.97(7) . . . . no
Fe1 P1 P2 P3 -48.52(4) . . . . no
Cu1 P1 P5 Fe1 151.11(5) . . . . no
Cu1 P1 P2 P3 157.98(6) . . . . no
P5 P1 P2 Fe1 44.55(5) . . . . no
Cu1 P1 P5 P4 -161.05(5) . . . . no
P2 P1 P5 Fe1 -44.54(5) . . . . no
Fe1 P1 P5 P4 47.84(5) . . . . no
P2 P1 P5 P4 3.30(7) . . . . no
P1 P2 P3 Fe1 48.91(4) . . . . no
Fe1 P2 P3 P4 -45.75(5) . . . . no
P1 P2 P3 P4 3.16(7) . . . . no
Fe1 P2 P3 Cu3 144.33(6) . . . . no
P1 P2 P3 Cu3 -166.76(5) . . . . no
Cu3 P3 P4 Fe1 -144.23(6) . . . . no
Cu3 P3 P4 P5 168.86(5) . . . . no
Fe1 P3 P4 P5 -46.91(5) . . . . no
P2 P3 P4 P5 -1.21(7) . . . . no
P2 P3 P4 Fe1 45.70(5) . . . . no
P3 P4 P5 P1 -1.26(7) . . . . no
P3 P4 P5 Fe1 46.68(5) . . . . no
Fe1 P4 P5 P1 -47.94(5) . . . . no
C15 P6 C21 C22 -19.4(3) . . . . no
Cu1 P6 C21 C22 -144.9(2) . . . . no
C11 P6 C21 C22 87.2(3) . . . . no
Cu1 P6 C21 C26 38.1(3) . . . . no
C15 P6 C21 C26 163.5(2) . . . . no
Cu1 P6 C15 C16 34.8(3) . . . . no
C11 P6 C21 C26 -89.9(3) . . . . no
C21 P6 C11 P7 82.5(2) . . . . no
C21 P6 C15 C20 85.8(3) . . . . no
Cu1 P6 C11 P7 -46.7(2) . . . . no
C11 P6 C15 C20 -20.6(4) . . . . no
C11 P6 C15 C16 159.9(3) . . . . no
C15 P6 C11 P7 -169.81(19) . . . . no
C21 P6 C15 C16 -93.7(3) . . . . no
Cu1 P6 C15 C20 -145.8(3) . . . . no
C11 P7 C127 C128 -46.1(9) . . . . no
C13 P7 C127 C128 56.3(9) 4_554 . . . no
Cu2 P7 C127 C128 -175.2(7) . . . . no
C127 P7 C11 P6 -79.2(3) . . . . no
Cu2 P7 C13 P9 55.2(2) 4_555 4_555 . . no
C13 P7 C127 C132 -125.6(8) 4_554 . . . no
Cu2 P7 C127 C132 2.9(9) . . . . no
C127 P7 C13 P9 -73.1(4) 4_555 4_555 . . no
C13 P7 C11 P6 173.3(2) 4_554 . . . no
C11 P7 C13 P9 177.9(2) 4_555 4_555 . . no
C11 P7 C127 C132 132.0(8) . . . . no
Cu2 P7 C11 P6 50.0(2) . . . . no
Cu3 P8 C86 C81 -70.6(4) . . . . no
Cu3 P8 C12 P10 49.5(2) . . . 4_555 no
C133 P8 C12 P10 -83.7(3) . . . 4_555 no
Cu3 P8 C133 C134 158.5(5) . . . . no
C133 P8 C86 C85 -125.0(5) . . . . no
C12 P8 C86 C81 165.8(4) . . . . no
C12 P8 C86 C85 -18.8(5) . . . . no
Cu3 P8 C86 C85 104.8(4) . . . . no
C86 P8 C12 P10 171.8(2) . . . 4_555 no
C86 P8 C133 C134 33.0(6) . . . . no
C12 P8 C133 C138 106.4(4) . . . . no
C133 P8 C86 C81 59.6(4) . . . . no
C12 P8 C133 C134 -71.7(6) . . . . no
Cu3 P8 C133 C138 -23.5(5) . . . . no
C86 P8 C133 C138 -149.0(4) . . . . no
C45 P9 C51 C56 -30.0(10) . . . . no
Cu3 P9 C51 C56 -158.1(8) . . . . no
C13 P9 C51 C56 72.0(9) . . . . no
C45 P9 C51 C52 152.1(8) . . . . no
Cu3 P9 C45 C50 -126.8(4) . . . . no
Cu3 P9 C51 C52 23.9(10) . . . . no
Cu3 P9 C45 C46 55.1(4) . . . . no
C51 P9 C45 C50 102.2(5) . . . . no
C51 P9 C45 C46 -76.0(5) . . . . no
C13 P9 C51 C52 -106.0(8) . . . . no
C13 P9 C45 C50 -2.9(5) . . . . no
C13 P9 C45 C46 178.9(4) . . . . no
C51 P9 C13 P7 87.4(3) . . . 4_555 no
C45 P9 C13 P7 -170.2(2) . . . 4_555 no
Cu3 P9 C13 P7 -45.7(2) . . . 4_555 no
C12 P10 C57 C62 -40.9(7) 4_554 . . . no
Cu2 P10 C14 P11 -55.2(2) . . . . no
C12 P10 C14 P11 -177.3(2) 4_554 . . . no
Cu2 P10 C12 P8 -53.8(2) 4_555 4_555 . . no
C57 P10 C12 P8 81.1(3) 4_555 4_555 . . no
C14 P10 C12 P8 -174.6(2) 4_555 4_555 . . no
C57 P10 C14 P11 79.8(3) . . . . no
Cu2 P10 C57 C62 -170.9(6) . . . . no
C14 P10 C57 C62 60.0(7) . . . . no
C12 P10 C57 C58 140.4(5) 4_554 . . . no
C14 P10 C57 C58 -118.7(6) . . . . no
Cu2 P10 C57 C58 10.5(7) . . . . no
C69 P11 C63 C68 47.2(11) . . . . no
C14 P11 C63 C64 122.8(10) . . . . no
C69 P11 C63 C64 -132.6(10) . . . . no
Cu1 P11 C63 C68 173.5(8) . . . . no
Cu1 P11 C69 C74 -78.9(3) . . . . no
C14 P11 C63 C68 -57.3(11) . . . . no
C63 P11 C69 C70 -129.9(5) . . . . no
C63 P11 C69 C74 51.7(5) . . . . no
Cu1 P11 C63 C64 -6.3(13) . . . . no
C14 P11 C69 C70 -25.1(4) . . . . no
Cu1 P11 C14 P10 50.7(2) . . . . no
C63 P11 C14 P10 -82.1(4) . . . . no
Cu1 P11 C69 C70 99.5(3) . . . . no
C14 P11 C69 C74 156.5(3) . . . . no
C69 P11 C14 P10 174.91(19) . . . . no
C6 C1 C5 C4 -175.0(4) . . . . no
Fe1 C1 C2 C3 -60.4(3) . . . . no
Fe1 C1 C2 C7 122.1(4) . . . . no
C5 C1 C2 Fe1 60.1(3) . . . . no
Fe1 C1 C5 C10 -122.5(4) . . . . no
C2 C1 C5 C4 0.7(4) . . . . no
C6 C1 C2 C7 -2.2(6) . . . . no
C6 C1 C2 Fe1 -124.3(4) . . . . no
C6 C1 C5 Fe1 124.4(4) . . . . no
C6 C1 C2 C3 175.3(4) . . . . no
Fe1 C1 C5 C4 60.7(3) . . . . no
C5 C1 C2 C7 -177.8(4) . . . . no
C2 C1 C5 Fe1 -60.0(3) . . . . no
C5 C1 C2 C3 -0.3(4) . . . . no
C2 C1 C5 C10 177.5(3) . . . . no
C6 C1 C5 C10 1.9(6) . . . . no
Fe1 C2 C3 C4 -60.7(3) . . . . no
C1 C2 C3 C8 -175.7(4) . . . . no
C7 C2 C3 C8 1.8(6) . . . . no
Fe1 C2 C3 C8 123.8(4) . . . . no
C7 C2 C3 C4 177.3(4) . . . . no
C7 C2 C3 Fe1 -122.0(4) . . . . no
C1 C2 C3 C4 -0.1(4) . . . . no
C1 C2 C3 Fe1 60.5(3) . . . . no
C2 C3 C4 C5 0.5(4) . . . . no
C8 C3 C4 Fe1 -124.2(4) . . . . no
Fe1 C3 C4 C9 124.2(4) . . . . no
C2 C3 C4 Fe1 60.2(3) . . . . no
C2 C3 C4 C9 -175.6(4) . . . . no
C8 C3 C4 C5 176.1(4) . . . . no
C8 C3 C4 C9 0.0(6) . . . . no
Fe1 C3 C4 C5 -59.7(3) . . . . no
C3 C4 C5 C1 -0.7(4) . . . . no
Fe1 C4 C5 C1 -60.1(3) . . . . no
C3 C4 C5 Fe1 59.4(3) . . . . no
C9 C4 C5 C1 175.2(4) . . . . no
C3 C4 C5 C10 -177.5(4) . . . . no
Fe1 C4 C5 C10 123.2(4) . . . . no
C9 C4 C5 Fe1 -124.7(4) . . . . no
C9 C4 C5 C10 -1.6(7) . . . . no
P6 C15 C20 C19 -179.2(3) . . . . no
C16 C15 C20 C19 0.3(6) . . . . no
C20 C15 C16 C17 -0.9(5) . . . . no
P6 C15 C16 C17 178.7(3) . . . . no
C15 C16 C17 C18 0.4(6) . . . . no
C16 C17 C18 C19 0.6(6) . . . . no
C17 C18 C19 C20 -1.1(6) . . . . no
C18 C19 C20 C15 0.6(6) . . . . no
C22 C21 C26 C25 -0.7(5) . . . . no
C26 C21 C22 C23 -0.9(5) . . . . no
P6 C21 C22 C23 -177.9(3) . . . . no
P6 C21 C26 C25 176.5(2) . . . . no
C21 C22 C23 C24 2.1(5) . . . . no
C22 C23 C24 C25 -1.8(6) . . . . no
C23 C24 C25 C26 0.2(5) . . . . no
C24 C25 C26 C21 1.0(5) . . . . no
C50 C45 C46 C47 0.0(8) . . . . no
C46 C45 C50 C49 0.1(8) . . . . no
P9 C45 C50 C49 -178.0(4) . . . . no
P9 C45 C46 C47 178.3(4) . . . . no
C45 C46 C47 C48 -0.1(8) . . . . no
C46 C47 C48 C49 0.0(8) . . . . no
C47 C48 C49 C50 0.1(8) . . . . no
C48 C49 C50 C45 -0.1(8) . . . . no
C52 C51 C56 C55 0.2(16) . . . . no
P9 C51 C52 C53 178.0(8) . . . . no
P9 C51 C56 C55 -177.8(8) . . . . no
C56 C51 C52 C53 0.0(16) . . . . no
C51 C52 C53 C54 -0.1(14) . . . . no
C52 C53 C54 C55 0.1(13) . . . . no
C53 C54 C55 C56 0.0(13) . . . . no
C54 C55 C56 C51 -0.2(14) . . . . no
P10 C57 C58 C59 178.7(5) . . . . no
C58 C57 C62 C61 0.0(12) . . . . no
P10 C57 C62 C61 -178.6(6) . . . . no
C62 C57 C58 C59 0.0(11) . . . . no
C57 C58 C59 C60 -0.1(9) . . . . no
C58 C59 C60 C61 0.1(8) . . . . no
C59 C60 C61 C62 0.0(9) . . . . no
C60 C61 C62 C57 0.0(11) . . . . no
C68 C63 C64 C65 0.1(18) . . . . no
C64 C63 C68 C67 -0.1(18) . . . . no
P11 C63 C64 C65 180.0(8) . . . . no
P11 C63 C68 C67 -180.0(8) . . . . no
C63 C64 C65 C66 -0.1(15) . . . . no
C64 C65 C66 C67 0.1(11) . . . . no
C65 C66 C67 C68 -0.1(11) . . . . no
C66 C67 C68 C63 0.1(15) . . . . no
P11 C69 C70 C71 -179.1(3) . . . . no
C70 C69 C74 C73 1.8(6) . . . . no
C74 C69 C70 C71 -0.8(6) . . . . no
P11 C69 C74 C73 -179.8(3) . . . . no
C69 C70 C71 C72 -0.8(6) . . . . no
C70 C71 C72 C73 1.3(6) . . . . no
C71 C72 C73 C74 -0.3(7) . . . . no
C72 C73 C74 C69 -1.3(7) . . . . no
C82 C81 C86 C85 -0.1(8) . . . . no
C86 C81 C82 C83 0.2(8) . . . . no
C82 C81 C86 P8 175.5(4) . . . . no
C81 C82 C83 C84 -0.1(8) . . . . no
C82 C83 C84 C85 0.0(8) . . . . no
C83 C84 C85 C86 0.0(8) . . . . no
C84 C85 C86 C81 0.0(8) . . . . no
C84 C85 C86 P8 -175.1(4) . . . . no
P7 C127 C128 C129 178.2(6) . . . . no
C128 C127 C132 C131 -0.1(14) . . . . no
C132 C127 C128 C129 0.1(14) . . . . no
P7 C127 C132 C131 -178.2(6) . . . . no
C127 C128 C129 C130 -0.1(11) . . . . no
C128 C129 C130 C131 0.1(9) . . . . no
C129 C130 C131 C132 -0.1(9) . . . . no
C130 C131 C132 C127 0.2(11) . . . . no
P8 C133 C134 C135 178.0(6) . . . . no
C138 C133 C134 C135 0.0(11) . . . . no
P8 C133 C138 C137 -178.1(4) . . . . no
C134 C133 C138 C137 0.0(9) . . . . no
C133 C134 C135 C136 0.0(12) . . . . no
C134 C135 C136 C137 0.0(11) . . . . no
C135 C136 C137 C138 0.0(9) . . . . no
C136 C137 C138 C133 0.0(8) . . . . 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
Fe1 H10A 3.4600 . . no
Fe1 H10B 3.3800 . . no
Cl1 Cl2 3.6967(10) . . no
Cl1 P1 3.5777(10) . . no
Cl2 P3 3.7252(12) . 4_554 no
Cl2 P10 3.7200(12) . . no
Cl2 Cl1 3.6967(10) . . no
Cl2 P7 3.7358(14) . . no
Cl1 H158 2.9300 . . no
Cl1 H26 3.0000 . . no
Cl2 H132 2.9000 . . no
Cl2 H158 3.1200 . . no
Cl2 H9C 2.7300 . 4_554 no
Cl2 H10A 2.8500 . 4_554 no
Cl2 H38 2.8100 . 4_554 no
P1 Cl1 3.5777(10) . . no
P1 P3 3.3758(12) . . no
P1 P4 3.4031(14) . . no
P1 P11 3.7077(12) . . no
P1 C1 3.438(4) . . no
P1 C2 3.465(4) . . no
P2 C10 3.675(4) . . no
P2 P5 3.4611(13) . . no
P2 C1 3.462(4) . . no
P2 P4 3.4579(14) . . no
P2 C5 3.432(4) . . no
P3 C5 3.494(4) . . no
P3 P1 3.3758(12) . . no
P3 C4 3.447(4) . . no
P3 P9 3.7473(13) . . no
P3 P5 3.4095(12) . . no
P3 P8 3.7307(12) . . no
P3 Cl2 3.7252(12) . 4_555 no
P4 C152 3.615(18) . . no
P4 P1 3.4031(14) . . no
P4 C8 3.620(4) . . no
P4 C4 3.470(4) . . no
P4 P2 3.4579(14) . . no
P4 C3 3.376(4) . . no
P5 C7 3.556(4) . . no
P5 C2 3.350(4) . . no
P5 P2 3.4611(13) . . no
P5 P3 3.4095(12) . . no
P5 C3 3.409(4) . . no
P6 P11 3.7846(11) . . no
P7 Cl2 3.7358(14) . . no
P8 P3 3.7307(12) . . no
P8 P9 3.7124(14) . . no
P9 P8 3.7124(14) . . no
P9 P3 3.7473(13) . . no
P10 Cl2 3.7200(12) . . no
P11 P1 3.7077(12) . . no
P11 P6 3.7846(11) . . no
P1 H16 3.1600 . . no
P1 H64 3.1200 . . no
P1 H164 3.0900 . . no
P2 H81 3.1700 . . no
P2 H16 3.0400 . . no
P2 H40 3.0900 . . no
P3 H40 2.8800 . . no
P4 H75 3.0200 . . no
P5 H164 2.9900 . . no
P5 H64 3.0600 . . no
F1 C14 3.250(11) . 2_556 no
F1 C11 3.090(9) . 2_556 no
F1 C13 3.311(10) . 3_567 no
F3 C24 3.303(8) . 2_456 no
F3 C25 3.336(8) . 2_456 no
F4 C30 3.274(16) . 2_456 no
F6 C11 3.305(10) . 2_556 no
F8 C11 3.321(13) . 2_556 no
F8 C14 3.356(13) . 2_556 no
F8 C13 3.328(13) . 3_567 no
F1 H13A 2.4500 . 3_567 no
F1 H14A 2.3100 . 2_556 no
F1 H12B 2.7500 . 3_567 no
F1 H70 2.8600 . 2_556 no
F1 H11B 2.1600 . 2_556 no
F2 H31 2.8200 . 2_456 no
F2 H14A 2.8500 . 2_556 no
F2 H25 2.5900 . 2_456 no
F3 H24 2.6700 . 2_456 no
F3 H25 2.7400 . 2_456 no
F4 H30 2.5900 . 2_456 no
F6 H11B 2.6100 . 2_556 no
F7 H24 2.7600 . 2_456 no
F8 H11B 2.4100 . 2_556 no
F8 H14A 2.4300 . 2_556 no
F8 H13A 2.4300 . 3_567 no
F8 H12B 2.6300 . 3_567 no
C1 P2 3.462(4) . . no
C1 P1 3.438(4) . . no
C1 C7 2.606(5) . . no
C1 C3 2.312(6) . . no
C1 C4 2.306(5) . . no
C1 C10 2.599(5) . . no
C2 C4 2.304(4) . . no
C2 C5 2.309(4) . . no
C2 C8 2.608(6) . . no
C2 P5 3.350(4) . . no
C2 C6 2.606(5) . . no
C2 P1 3.465(4) . . no
C3 P4 3.376(4) . . no
C3 C5 2.292(5) . . no
C3 C7 2.604(5) . . no
C3 C9 2.594(5) . . no
C3 C1 2.312(6) . . no
C3 P5 3.409(4) . . no
C4 P4 3.470(4) . . no
C4 P3 3.447(4) . . no
C4 C10 2.595(6) . . no
C4 C8 2.606(5) . . no
C4 C1 2.306(5) . . no
C4 C2 2.304(4) . . no
C5 C2 2.309(4) . . no
C5 C3 2.292(5) . . no
C5 C6 2.611(5) . . no
C5 C9 2.605(6) . . no
C5 P3 3.494(4) . . no
C5 P2 3.432(4) . . no
C6 C21 3.574(5) . . no
C7 C26 3.547(5) . . no
C9 C43 3.566(8) . 1_455 no
C10 P2 3.675(4) . . no
C11 F8 3.321(13) . 2_546 no
C11 F1 3.090(9) . 2_546 no
C11 F6 3.305(10) . 2_546 no
C13 F8 3.328(14) . 3_567 no
C13 F1 3.311(10) . 3_567 no
C14 F1 3.250(11) . 2_546 no
C14 F8 3.356(13) . 2_546 no
C16 C69 3.540(5) . . no
C17 C24 3.589(6) . 3_557 no
C18 C19 3.528(5) . 3_657 no
C18 C24 3.552(5) . 3_557 no
C19 C18 3.528(5) . 3_657 no
C20 C22 3.537(5) . . no
C21 C6 3.574(5) . . no
C21 C27 3.53(3) . . no
C21 C127 3.571(11) . . no
C22 C20 3.537(5) . . no
C24 F3 3.303(8) . 2_446 no
C24 C17 3.589(6) . 3_557 no
C24 C18 3.552(5) . 3_557 no
C25 C30 3.413(17) . . no
C25 C32 3.56(2) . . no
C25 C131 3.529(6) . . no
C25 C31 3.363(17) . . no
C25 C130 3.462(6) . . no
C25 C129 3.576(6) . . no
C25 F3 3.336(8) . 2_446 no
C26 C128 3.467(9) . . no
C26 C127 3.194(11) . . no
C26 C32 3.22(2) . . no
C26 C28 3.56(2) . . no
C26 C132 3.304(9) . . no
C26 C7 3.547(5) . . no
C26 C27 3.21(3) . . no
C26 C31 3.582(17) . . no
C27 C51 3.51(3) . 4_554 no
C27 C52 3.45(3) . 4_554 no
C27 C26 3.21(3) . . no
C27 C21 3.53(3) . . no
C28 C26 3.56(2) . . no
C30 F4 3.274(16) . 2_446 no
C30 C25 3.413(17) . . no
C31 C25 3.363(17) . . no
C31 C26 3.582(17) . . no
C32 C26 3.22(2) . . no
C32 C25 3.56(2) . . no
C32 C52 3.42(2) . 4_554 no
C41 C76 3.594(13) . . no
C41 C77 3.507(14) . . no
C42 C78 3.516(12) . . no
C42 C77 3.565(13) . . no
C43 C9 3.566(8) . 1_655 no
C44 C134 3.521(9) . . no
C47 C83 3.450(8) . . no
C47 C82 3.550(8) . . no
C48 C84 3.543(7) . . no
C48 C83 3.536(7) . . no
C49 C84 3.598(7) . . no
C51 C27 3.51(3) . 4_555 no
C52 C32 3.42(2) . 4_555 no
C52 C27 3.45(3) . 4_555 no
C57 C163 3.41(2) . . no
C58 C164 3.34(2) . . no
C59 C165 3.575(15) . . no
C68 C74 3.366(10) . . no
C69 C16 3.540(5) . . no
C73 C82 3.590(7) . . no
C73 C81 3.575(7) . . no
C74 C68 3.366(10) . . no
C74 C168 3.415(16) . . no
C74 C82 3.526(6) . . no
C76 C41 3.594(13) . . no
C77 C42 3.565(13) . . no
C77 C41 3.507(14) . . no
C78 C42 3.516(12) . . no
C81 C73 3.575(7) . . no
C82 C74 3.526(6) . . no
C82 C73 3.590(7) . . no
C82 C47 3.550(8) . . no
C83 C47 3.450(8) . . no
C83 C48 3.536(7) . . no
C84 C48 3.543(7) . . no
C84 C49 3.598(7) . . no
C6 H7B 2.9500 . . no
C6 H10B 2.8800 . . no
C7 H6C 2.8600 . . no
C7 H8A 2.9000 . . no
C8 H9B 2.8700 . . no
C8 H7C 2.8500 . . no
C9 H10A 2.9100 . . no
C9 H8B 2.8300 . . no
C9 H152 2.9700 . . no
C10 H9C 2.9000 . . no
C10 H6B 2.8900 . . no
C11 H28 2.9800 . . no
C11 H20 2.6800 . . no
C11 H128 3.0000 . . no
C12 H62 2.8600 . 4_555 no
C12 H44 2.5200 . . no
C12 H85 2.7000 . . no
C12 H162 3.0100 . 4_555 no
C13 H28 3.1000 . 4_555 no
C13 H50 2.6300 . . no
C13 H79 2.6700 . . no
C14 H70 2.6800 . . no
C14 H68 3.0500 . . no
C15 H22 2.7000 . . no
C17 H24 2.9900 . 3_557 no
C17 H23 3.0300 . 3_557 no
C18 H24 2.9100 . 3_557 no
C18 H19 3.0400 . 3_657 no
C19 H71 3.0800 . 3_657 no
C19 H18 3.0200 . 3_657 no
C20 H22 2.8500 . . no
C20 H11B 2.9400 . . no
C20 H11A 2.9900 . . no
C21 H6C 2.7100 . . no
C22 H6C 3.0500 . . no
C24 H36 3.0900 . 3_557 no
C25 H7B 3.0600 . . no
C26 H6C 2.7600 . . no
C26 H7B 2.7200 . . no
C27 H26 3.0800 . . no
C127 C21 3.571(11) . . no
C127 C26 3.194(11) . . no
C28 H13B 2.8800 . 4_554 no
C128 C26 3.467(9) . . no
C28 H11A 2.7500 . . no
C129 C25 3.576(6) . . no
C130 C25 3.462(6) . . no
C30 H60 3.0700 . 2_546 no
C31 H25 3.0400 . . no
C131 C25 3.529(6) . . no
C132 C26 3.304(9) . . no
C32 H26 2.8800 . . no
C133 C157 3.586(12) . 4_555 no
C134 C44 3.521(9) . . no
C36 H17 2.9800 . . no
C138 C157 3.497(12) . 4_555 no
C39 H134 2.7100 . . no
C43 H9A 3.0100 . 1_655 no
C44 H12B 2.8300 . . no
C44 H12A 2.9000 . . no
C44 H134 2.8500 . . no
C45 H156 2.8400 . . no
C50 H13A 2.7900 . . no
C50 H13B 3.0300 . . no
C152 P4 3.615(18) . . no
C56 H13B 3.0700 . . no
C157 C133 3.586(12) . 4_554 no
C157 C138 3.497(12) . 4_554 no
C59 H29 2.9700 . 2_556 no
C60 H49 3.0500 . 3_667 no
C61 H49 2.9200 . 3_667 no
C62 H14B 2.9600 . . no
C62 H12A 2.7000 . 4_554 no
C63 H74 2.8500 . . no
C163 C57 3.41(2) . . no
C164 C58 3.34(2) . . no
C165 C59 3.575(15) . . no
C68 H14B 2.8200 . . no
C68 H8C 3.0800 . 1_655 no
C168 C74 3.415(16) . . no
C69 H168 2.9200 . . no
C69 H68 2.8200 . . no
C70 H14A 2.7700 . . no
C71 H19 3.0000 . 3_657 no
C71 H7A 2.8400 . 1_655 no
C72 H19 3.0400 . 3_657 no
C74 H82 2.9200 . . no
C79 H13A 2.7500 . . no
C81 H74 3.0300 . . no
C81 H73 2.9300 . . no
C82 H74 3.0200 . . no
C83 H153 2.9300 . 1_655 no
C84 H153 2.8600 . 1_655 no
C85 H12B 2.7900 . . no
C127 H26 3.0000 . . no
C128 H11A 2.8700 . . no
C128 H13B 2.9500 . 4_554 no
C132 H26 2.8800 . . no
C134 H73 3.0600 . . no
C136 H17 2.9700 . . no
C152 H9B 2.9800 . . no
C153 H84 3.0700 . 1_455 no
C153 H9B 3.0700 . . no
C155 H59 2.9000 . 3_567 no
C156 H13B 3.0600 . . no
C162 H12A 2.9400 . 4_554 no
C162 H14B 3.0300 . . no
C163 H74 2.9100 . . no
C166 H47 2.8900 . . no
C168 H14B 3.0200 . . no
B2 H11B 2.9900 . 2_556 no
H6B H10B 2.3400 . . no
H6B C10 2.8900 . . no
H6B H23 2.5300 . 3_557 no
H6C H7B 2.3600 . . no
H6C C22 3.0500 . . no
H6C C26 2.7600 . . no
H6C C21 2.7100 . . no
H6C C7 2.8600 . . no
H7A C71 2.8400 . 1_455 no
H7B C25 3.0600 . . no
H7B C26 2.7200 . . no
H7B H6C 2.3600 . . no
H7B C6 2.9500 . . no
H7B H26 2.4100 . . no
H7C C8 2.8500 . . no
H7C H8A 2.3000 . . no
H8A H7C 2.3000 . . no
H8A C7 2.9000 . . no
H8B H42 2.5900 . 1_455 no
H8B H9B 2.2900 . . no
H8B C9 2.8300 . . no
H8C C68 3.0800 . 1_455 no
H8C H168 2.6000 . 1_455 no
H9A C43 3.0100 . 1_455 no
H9B C152 2.9800 . . no
H9B C8 2.8700 . . no
H9B H8B 2.2900 . . no
H9B H52 2.6000 . . no
H9B C153 3.0700 . . no
H9B H152 2.4000 . . no
H9B H153 2.5900 . . no
H9C Cl2 2.7300 . 4_555 no
H9C H10A 2.3300 . . no
H9C C10 2.9000 . . no
H10A Fe1 3.4600 . . no
H10A Cl2 2.8500 . 4_555 no
H10A H9C 2.3300 . . no
H10A C9 2.9100 . . no
H10B Fe1 3.3800 . . no
H10B C6 2.8800 . . no
H10B H6B 2.3400 . . no
H11A H128 2.3700 . . no
H11A H20 2.3600 . . no
H11A C28 2.7500 . . no
H11A H28 2.2800 . . no
H11A C128 2.8700 . . no
H11A C20 2.9900 . . no
H11B C20 2.9400 . . no
H11B F6 2.6100 . 2_546 no
H11B H20 2.5100 . . no
H11B F1 2.1600 . 2_546 no
H11B B2 2.9900 . 2_546 no
H11B H13A 2.5200 . 4_554 no
H11B F8 2.4100 . 2_546 no
H12A C62 2.7000 . 4_555 no
H12A C44 2.9000 . . no
H12A H44 2.2600 . . no
H12A C162 2.9400 . 4_555 no
H12A H162 2.4100 . 4_555 no
H12A H62 2.1600 . 4_555 no
H12B C85 2.7900 . . no
H12B H85 2.1600 . . no
H12B C44 2.8300 . . no
H12B F8 2.6300 . 3_567 no
H12B H44 2.2900 . . no
H12B F1 2.7500 . 3_567 no
H12B H14A 2.5500 . 4_555 no
H13A H11B 2.5200 . 4_555 no
H13A C79 2.7500 . . no
H13A H79 2.0800 . . no
H13A F1 2.4500 . 3_567 no
H13A F8 2.4300 . 3_567 no
H13A C50 2.7900 . . no
H13A H50 2.2200 . . no
H13B H50 2.4700 . . no
H13B C56 3.0700 . . no
H13B H28 2.4500 . 4_555 no
H13B C156 3.0600 . . no
H13B C50 3.0300 . . no
H13B C28 2.8800 . 4_555 no
H13B C128 2.9500 . 4_555 no
H13B H128 2.5000 . 4_555 no
H14A F8 2.4300 . 2_546 no
H14A C70 2.7700 . . no
H14A H70 2.1200 . . no
H14A F1 2.3100 . 2_546 no
H14A F2 2.8500 . 2_546 no
H14A H12B 2.5500 . 4_554 no
H14B C62 2.9600 . . no
H14B C68 2.8200 . . no
H14B H68 2.4200 . . no
H14B C162 3.0300 . . no
H14B C168 3.0200 . . no
H14B H162 2.5900 . . no
H16 P2 3.0400 . . no
H16 P1 3.1600 . . no
H17 C36 2.9800 . . no
H17 C136 2.9700 . . no
H18 C19 3.0200 . 3_657 no
H19 C18 3.0400 . 3_657 no
H19 H71 2.5400 . 3_657 no
H19 C71 3.0000 . 3_657 no
H19 C72 3.0400 . 3_657 no
H20 H11A 2.3600 . . no
H20 H11B 2.5100 . . no
H20 C11 2.6800 . . no
H22 C15 2.7000 . . no
H22 C20 2.8500 . . no
H23 H6B 2.5300 . 3_557 no
H23 C17 3.0300 . 3_557 no
H24 F3 2.6700 . 2_446 no
H24 H36 2.4800 . 3_557 no
H24 C17 2.9900 . 3_557 no
H24 C18 2.9100 . 3_557 no
H24 F7 2.7600 . 2_446 no
H25 F2 2.5900 . 2_446 no
H25 F3 2.7400 . 2_446 no
H25 C31 3.0400 . . no
H26 C132 2.8800 . . no
H26 C127 3.0000 . . no
H26 Cl1 3.0000 . . no
H26 C32 2.8800 . . no
H26 H7B 2.4100 . . no
H26 C27 3.0800 . . no
H28 C11 2.9800 . . no
H28 H11A 2.2800 . . no
H28 H13B 2.4500 . 4_554 no
H28 C13 3.1000 . 4_554 no
H29 H137 2.4600 . 3_557 no
H29 C59 2.9700 . 2_546 no
H30 F4 2.5900 . 2_446 no
H30 H60 2.5200 . 2_546 no
H31 F2 2.8200 . 2_446 no
H36 C24 3.0900 . 3_557 no
H36 H24 2.4800 . 3_557 no
H38 Cl2 2.8100 . 4_555 no
H40 P2 3.0900 . . no
H40 P3 2.8800 . . no
H42 H8B 2.5900 . 1_655 no
H44 C12 2.5200 . . no
H44 H12A 2.2600 . . no
H44 H12B 2.2900 . . no
H47 C166 2.8900 . . no
H49 C60 3.0500 . 3_667 no
H49 C61 2.9200 . 3_667 no
H49 H60 2.5600 . 3_667 no
H49 H61 2.3000 . 3_667 no
H50 C13 2.6300 . . no
H50 H13A 2.2200 . . no
H50 H13B 2.4700 . . no
H52 H9B 2.6000 . . no
H59 C155 2.9000 . 3_567 no
H59 H155 2.5300 . 3_567 no
H60 H49 2.5600 . 3_667 no
H60 C30 3.0700 . 2_556 no
H60 H30 2.5200 . 2_556 no
H61 H49 2.3000 . 3_667 no
H62 H12A 2.1600 . 4_554 no
H62 C12 2.8600 . 4_554 no
H64 P5 3.0600 . . no
H64 P1 3.1200 . . no
H68 C69 2.8200 . . no
H68 H14B 2.4200 . . no
H68 C14 3.0500 . . no
H70 F1 2.8600 . 2_546 no
H70 C14 2.6800 . . no
H70 H14A 2.1200 . . no
H71 H19 2.5400 . 3_657 no
H71 C19 3.0800 . 3_657 no
H73 C134 3.0600 . . no
H73 C81 2.9300 . . no
H74 C63 2.8500 . . no
H74 C81 3.0300 . . no
H74 C82 3.0200 . . no
H74 H82 2.4500 . . no
H74 C163 2.9100 . . no
H74 H81 2.4600 . . no
H75 P4 3.0200 . . no
H79 C13 2.6700 . . no
H79 H13A 2.0800 . . no
H81 H74 2.4600 . . no
H81 P2 3.1700 . . no
H82 C74 2.9200 . . no
H82 H74 2.4500 . . no
H83 H153 2.4600 . 1_655 no
H84 C153 3.0700 . 1_655 no
H84 H153 2.3100 . 1_655 no
H85 H12B 2.1600 . . no
H85 C12 2.7000 . . no
H128 H13B 2.5000 . 4_554 no
H128 H11A 2.3700 . . no
H128 C11 3.0000 . . no
H132 Cl2 2.9000 . . no
H134 C39 2.7100 . . no
H134 C44 2.8500 . . no
H137 H29 2.4600 . 3_557 no
H152 C9 2.9700 . . no
H152 H9B 2.4000 . . no
H153 C84 2.8600 . 1_455 no
H153 C83 2.9300 . 1_455 no
H153 H9B 2.5900 . . no
H153 H83 2.4600 . 1_455 no
H153 H84 2.3100 . 1_455 no
H155 H165 2.5600 . 3_567 no
H155 H59 2.5300 . 3_567 no
H156 C45 2.8400 . . no
H158 Cl1 2.9300 . . no
H158 Cl2 3.1200 . . no
H162 H14B 2.5900 . . no
H162 C12 3.0100 . 4_554 no
H162 H12A 2.4100 . 4_554 no
H164 P1 3.0900 . . no
H164 P5 2.9900 . . no
H165 H155 2.5600 . 3_567 no
H168 H8C 2.6000 . 1_655 no
H168 C69 2.9200 . . 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)
#
C9 H9C Cl2 0.9600 2.7300 3.680(4) 170.00 4_555 yes
C11 H11B F1 0.9700 2.1600 3.090(9) 160.00 2_546 yes
C13 H13A F1 0.9700 2.4500 3.311(10) 147.00 3_567 yes
C14 H14A F1 0.9700 2.3100 3.250(11) 164.00 2_546 yes

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 779 172 ' '
2 0.000 0.000 0.500 779 172 ' '
_platon_squeeze_details          
;
With the aid of PLATON a solvent accessible area was found, but it was
impossible to refine any reasonable molecule from difference Fourier peaks.
Therefore the midpoint, the size and the number of electrons in that void
were refined and the contribution to the calculated structure factors of
the disordered solvent is taken into account by back-Fourier transformation
with the program SQUEEZE (Sluis and Spek, 1990). The void is found around 
(0 0.5 0), the size is 779 Å³, and 172 e⁻ were detected.
This electron number corresponds roughly to four CH2Cl2 molecules.
These CH2Cl2 molecules were taken into account for the analytical absorption
correction.
;




# start Validation Reply Form
_vrf_PUBL005_GLOBAL              
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE: Manfred.Scheer@chemie.uni-regensburg.de
;
_vrf_ABSMU01_I                   
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: With the aid of PLATON a solvent accessible area was found, but it was
impossible to refine any reasonable molecule from difference Fourier peaks.
Therefore, the midpoint, the size and the number of electrons in that void
were refined and the contribution to the calculated structure factors of
the disordered solvent is taken into account by back-Fourier transformation
with the program SQUEEZE (Sluis and Spek, 1990). This void most likely
contains four disordered CH2Cl2 solvent molecules.
These CH2Cl2 molecules were taken into account for the analytical absorption
correction. Therefore, the calculated mu differs from the given.
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      17.40 %    
RESPONSE: With the aid of PLATON a solvent accessible area was found, but it was
impossible to refine any reasonable molecule from difference Fourier peaks.
Therefore, the midpoint, the size and the number of electrons in that void
were refined and the contribution to the calculated structure factors of
the disordered solvent is taken into account by back-Fourier transformation
with the program SQUEEZE (Sluis and Spek, 1990). This void most likely
contains four disordered CH2Cl2 solvent molecules.
These CH2Cl2 molecules were taken into account for the analytical absorption
correction. Therefore, the calculated mu differs from the given.
;
# end Validation Reply Form

#===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_1
_database_code_depnum_ccdc_archive 'CCDC 1038420'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H73 As5 Cl2 Cu3 Fe P6, B F4, 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C76 H77 As5 B Cl6 Cu3 F4 Fe P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         2096.81
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.5858(1)
_cell_length_b                   24.4849(2)
_cell_length_c                   27.9362(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.748(1)
_cell_angle_gamma                90
_cell_volume                     8508.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    21427
_cell_measurement_theta_min      3.1985
_cell_measurement_theta_max      66.5352
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.1319
_exptl_crystal_size_mid          0.1058
_exptl_crystal_size_min          0.0596
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4176
_exptl_absorpt_coefficient_mu    7.545
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_crystal_density_meas_temp ?


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            61670
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_full        66.64
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             14620
# number of observed reflections (> n sig(I))
_reflns_number_gt                10588
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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)+(0.0674P)²]         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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         14620
_refine_ls_number_parameters     924
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.091

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

# 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
As1 As Uani 0.40191(4) 0.28536(2) 0.95423(2) 1.000 0.0285(2) . .
As2 As Uani 0.34920(4) 0.20803(2) 0.99248(2) 1.000 0.0332(2) . .
As3 As Uani 0.42607(4) 0.21528(2) 1.07319(2) 1.000 0.0318(2) . .
As4 As Uani 0.53129(4) 0.29336(2) 1.08388(2) 1.000 0.0363(2) . .
As5 As Uani 0.51703(4) 0.33703(2) 1.00936(2) 1.000 0.0358(2) . .
Cu1 Cu Uani 0.32589(4) 0.31131(2) 0.86922(2) 1.000 0.0247(2) . .
Cu2 Cu Uani 0.35490(4) 0.30768(2) 0.75695(2) 1.000 0.0239(2) . .
Cu3 Cu Uani 0.34600(4) 0.31881(2) 0.64823(2) 1.000 0.0242(2) . .
Fe1 Fe Uani 0.54391(5) 0.23527(3) 1.01036(2) 1.000 0.0264(2) . .
Cl1 Cl Uani 0.45166(8) 0.26949(4) 0.82888(3) 1.000 0.0279(3) . .
Cl2 Cl Uani 0.46844(7) 0.27045(4) 0.70193(3) 1.000 0.0259(3) . .
P1 P Uani 0.15569(8) 0.27919(4) 0.85115(4) 1.000 0.0233(3) . .
P2 P Uani 0.19113(8) 0.26969(4) 0.74507(4) 1.000 0.0222(3) . .
P3 P Uani 0.17925(8) 0.28240(4) 0.63531(4) 1.000 0.0220(3) . .
P4 P Uani 0.35926(8) 0.41041(4) 0.65108(4) 1.000 0.0226(3) . .
P5 P Uani 0.37875(8) 0.39836(4) 0.76134(4) 1.000 0.0228(3) . .
P6 P Uani 0.32783(8) 0.40430(4) 0.86653(4) 1.000 0.0235(3) . .
C1 C Uani 0.6657(3) 0.2301(2) 0.96594(16) 1.000 0.0346(14) . .
C2 C Uani 0.7125(4) 0.2366(2) 1.01544(17) 1.000 0.0438(18) . .
C3 C Uani 0.6798(4) 0.1911(2) 1.04191(18) 1.000 0.0457(19) . .
C4 C Uani 0.6133(4) 0.1568(2) 1.00931(18) 1.000 0.0443(17) . .
C5 C Uani 0.6038(4) 0.1808(2) 0.96225(17) 1.000 0.0370(17) . .
C6 C Uani 0.6875(4) 0.2658(2) 0.92525(16) 1.000 0.0378(14) . .
C7 C Uani 0.7893(4) 0.2806(3) 1.03497(19) 1.000 0.061(2) . .
C8 C Uani 0.7172(5) 0.1800(3) 1.09497(19) 1.000 0.068(2) . .
C9 C Uani 0.5711(6) 0.1032(2) 1.0218(2) 1.000 0.067(2) . .
C10 C Uani 0.5480(5) 0.1560(2) 0.91665(18) 1.000 0.0481(19) . .
C11 C Uani 0.0998(3) 0.29176(18) 0.78727(14) 1.000 0.0260(12) . .
C12 C Uani 0.1080(3) 0.28929(17) 0.68783(14) 1.000 0.0251(12) . .
C13 C Uani 0.3236(3) 0.43824(17) 0.70746(14) 1.000 0.0259(12) . .
C14 C Uani 0.3059(3) 0.43291(18) 0.80512(14) 1.000 0.0274(12) . .
C15 C Uani 0.0629(3) 0.31472(17) 0.88504(14) 1.000 0.0255(12) . .
C16 C Uani -0.0127(4) 0.3524(2) 0.86643(16) 1.000 0.0352(16) . .
C17 C Uani -0.0756(4) 0.3780(2) 0.89624(16) 1.000 0.0414(17) . .
C18 C Uani -0.0649(3) 0.3655(2) 0.94476(16) 1.000 0.0347(14) . .
C19 C Uani 0.0108(4) 0.3278(2) 0.96387(16) 1.000 0.0366(16) . .
C20 C Uani 0.0749(3) 0.30325(19) 0.93510(15) 1.000 0.0330(14) . .
C21 C Uani 0.1207(3) 0.20779(18) 0.86102(14) 1.000 0.0272(12) . .
C22 C Uani 0.0138(4) 0.19130(19) 0.85580(16) 1.000 0.0352(17) . .
C23 C Uani -0.0105(4) 0.1371(2) 0.86259(18) 1.000 0.0421(17) . .
C24 C Uani 0.0712(4) 0.0996(2) 0.87520(18) 1.000 0.0430(17) . .
C25 C Uani 0.1759(4) 0.1163(2) 0.88147(18) 1.000 0.0416(17) . .
C26 C Uani 0.2011(4) 0.17012(18) 0.87391(15) 1.000 0.0302(14) . .
C27 C Uani 0.1848(3) 0.19537(18) 0.74721(14) 1.000 0.0279(12) . .
C28 C Uani 0.0891(4) 0.16701(19) 0.73848(17) 1.000 0.0371(17) . .
C29 C Uani 0.0879(4) 0.1106(2) 0.74270(18) 1.000 0.0444(17) . .
C30 C Uani 0.1835(4) 0.0828(2) 0.75571(17) 1.000 0.0434(19) . .
C31 C Uani 0.2782(4) 0.11029(19) 0.76405(17) 1.000 0.0408(17) . .
C32 C Uani 0.2800(4) 0.16685(18) 0.75982(15) 1.000 0.0327(16) . .
C33 C Uani 0.1670(3) 0.20991(17) 0.62164(14) 1.000 0.0243(11) . .
C34 C Uani 0.0675(4) 0.18574(19) 0.60588(15) 1.000 0.0317(14) . .
C35 C Uani 0.0599(4) 0.1303(2) 0.59668(16) 1.000 0.0390(16) . .
C36 C Uani 0.1522(4) 0.0984(2) 0.60414(16) 1.000 0.0399(17) . .
C37 C Uani 0.2509(4) 0.12149(19) 0.61978(17) 1.000 0.0362(16) . .
C38 C Uani 0.2581(4) 0.17731(18) 0.62897(15) 1.000 0.0302(14) . .
C39 C Uani 0.0858(3) 0.31387(18) 0.58660(15) 1.000 0.0264(12) . .
C40 C Uani 0.0215(4) 0.3577(2) 0.59517(17) 1.000 0.0376(16) . .
C41 C Uani -0.0451(4) 0.3820(2) 0.55727(18) 1.000 0.0458(17) . .
C42 C Uani -0.0493(4) 0.3629(2) 0.51052(18) 1.000 0.0482(17) . .
C43 C Uani 0.0179(4) 0.3210(2) 0.50153(17) 1.000 0.0439(16) . .
C44 C Uani 0.0837(4) 0.29650(19) 0.53950(15) 1.000 0.0333(16) . .
C45 C Uani 0.2706(3) 0.44585(17) 0.60318(15) 1.000 0.0264(12) . .
C46 C Uani 0.2034(4) 0.4882(2) 0.60981(17) 1.000 0.0480(18) . .
C47 C Uani 0.1416(5) 0.5125(3) 0.57036(19) 1.000 0.059(2) . .
C48 C Uani 0.1454(4) 0.4947(2) 0.52442(17) 1.000 0.0438(17) . .
C49 C Uani 0.2103(5) 0.4531(2) 0.51749(18) 1.000 0.056(2) . .
C50 C Uani 0.2725(4) 0.4282(2) 0.55673(17) 1.000 0.050(2) . .
C51 C Uani 0.4895(3) 0.44162(17) 0.64824(14) 1.000 0.0262(12) . .
C52 C Uani 0.4999(4) 0.4942(2) 0.63092(19) 1.000 0.0444(17) . .
C53 C Uani 0.6012(4) 0.5163(2) 0.6317(2) 1.000 0.059(2) . .
C54 C Uani 0.6918(4) 0.4873(2) 0.64975(18) 1.000 0.0431(17) . .
C55 C Uani 0.6818(3) 0.4356(2) 0.66725(15) 1.000 0.0323(14) . .
C56 C Uani 0.5812(3) 0.41270(18) 0.66588(14) 1.000 0.0273(12) . .
C57 C Uani 0.5169(3) 0.42246(17) 0.77747(14) 1.000 0.0256(12) . .
C58 C Uani 0.5410(4) 0.47711(19) 0.78500(15) 1.000 0.0314(14) . .
C59 C Uani 0.6458(4) 0.4942(2) 0.79727(16) 1.000 0.0395(17) . .
C60 C Uani 0.7283(4) 0.4566(2) 0.80152(16) 1.000 0.0420(18) . .
C61 C Uani 0.7051(4) 0.4015(2) 0.79496(16) 1.000 0.0393(16) . .
C62 C Uani 0.5996(3) 0.38469(19) 0.78303(14) 1.000 0.0293(14) . .
C63 C Uani 0.4519(3) 0.43730(18) 0.89548(15) 1.000 0.0292(12) . .
C64 C Uani 0.4541(4) 0.4896(2) 0.9141(2) 1.000 0.0502(19) . .
C65 C Uani 0.5502(5) 0.5120(3) 0.9355(2) 1.000 0.070(3) . .
C66 C Uani 0.6432(5) 0.4831(3) 0.9383(2) 1.000 0.061(2) . .
C67 C Uani 0.6422(4) 0.4310(2) 0.91952(17) 1.000 0.0445(19) . .
C68 C Uani 0.5471(3) 0.40726(19) 0.89842(15) 1.000 0.0310(14) . .
C69 C Uani 0.2242(3) 0.43995(18) 0.89413(15) 1.000 0.0282(12) . .
C70 C Uani 0.2189(3) 0.4295(2) 0.94270(15) 1.000 0.0333(14) . .
C71 C Uani 0.1451(4) 0.4566(2) 0.96584(16) 1.000 0.0376(16) . .
C72 C Uani 0.0742(4) 0.4937(2) 0.94066(18) 1.000 0.0434(17) . .
C73 C Uani 0.0775(4) 0.5026(2) 0.89292(18) 1.000 0.0487(17) . .
C74 C Uani 0.1531(4) 0.4764(2) 0.86985(17) 1.000 0.0409(16) . .
Cl3 Cl Uani 0.6115(3) 0.10311(10) 0.79184(10) 1.000 0.1513(16) . .
Cl4 Cl Uani 0.5631(4) 0.11036(15) 0.68999(14) 1.000 0.240(2) . .
C900 C Uani 0.5953(10) 0.1448(5) 0.7481(5) 1.000 0.166(7) . .
Cl5 Cl Uani 0.76295(17) 0.25843(9) 0.78678(8) 1.000 0.0989(8) . .
Cl6 Cl Uani 0.81217(16) 0.22276(10) 0.69351(9) 1.000 0.1041(9) . .
C901 C Uani 0.7666(7) 0.2767(3) 0.7258(3) 1.000 0.082(3) . .
F1 F Uani 0.0862(2) 0.41357(12) 0.72739(11) 1.000 0.0490(10) . .
F2 F Uani -0.0505(3) 0.45812(16) 0.68293(13) 1.000 0.0784(14) . .
F3 F Uani -0.0291(3) 0.4632(2) 0.76343(15) 1.000 0.1020(19) . .
F4 F Uani -0.0807(3) 0.38374(17) 0.72848(19) 1.000 0.102(2) . .
B1 B Uani -0.0170(5) 0.4322(3) 0.7259(2) 1.000 0.056(3) . .
H6A H Uiso 0.69480 0.30300 0.93620 1.000 0.0570 calc R
H6B H Uiso 0.62890 0.26320 0.89900 1.000 0.0570 calc R
H6C H Uiso 0.75280 0.25430 0.91440 1.000 0.0570 calc R
H7A H Uiso 0.86120 0.26980 1.03170 1.000 0.0910 calc R
H7B H Uiso 0.78460 0.28650 1.06860 1.000 0.0910 calc R
H7C H Uiso 0.77150 0.31370 1.01720 1.000 0.0910 calc R
H8A H Uiso 0.77620 0.15470 1.09830 1.000 0.1020 calc R
H8B H Uiso 0.65910 0.16470 1.10920 1.000 0.1020 calc R
H8C H Uiso 0.74010 0.21360 1.11110 1.000 0.1020 calc R
H9A H Uiso 0.50360 0.09640 1.00160 1.000 0.1010 calc R
H9B H Uiso 0.56080 0.10330 1.05520 1.000 0.1010 calc R
H9C H Uiso 0.62130 0.07500 1.01680 1.000 0.1010 calc R
H10A H Uiso 0.59740 0.13310 0.90280 1.000 0.0720 calc R
H10B H Uiso 0.52220 0.18430 0.89410 1.000 0.0720 calc R
H10C H Uiso 0.48850 0.13440 0.92360 1.000 0.0720 calc R
H11A H Uiso 0.08520 0.33050 0.78270 1.000 0.0320 calc R
H11B H Uiso 0.03210 0.27240 0.77960 1.000 0.0320 calc R
H12A H Uiso 0.08510 0.32690 0.69010 1.000 0.0300 calc R
H12B H Uiso 0.04420 0.26660 0.68280 1.000 0.0300 calc R
H13A H Uiso 0.24590 0.43940 0.70500 1.000 0.0310 calc R
H13B H Uiso 0.34990 0.47540 0.71150 1.000 0.0310 calc R
H14A H Uiso 0.32710 0.47100 0.80700 1.000 0.0330 calc R
H14B H Uiso 0.22960 0.43160 0.79290 1.000 0.0330 calc R
H16 H Uiso -0.02180 0.36070 0.83360 1.000 0.0420 calc R
H17 H Uiso -0.12570 0.40410 0.88330 1.000 0.0500 calc R
H18 H Uiso -0.10860 0.38230 0.96440 1.000 0.0420 calc R
H19 H Uiso 0.01840 0.31910 0.99660 1.000 0.0440 calc R
H20 H Uiso 0.12730 0.27860 0.94860 1.000 0.0390 calc R
H22 H Uiso -0.04110 0.21670 0.84780 1.000 0.0420 calc R
H23 H Uiso -0.08190 0.12580 0.85870 1.000 0.0500 calc R
H24 H Uiso 0.05480 0.06310 0.87940 1.000 0.0520 calc R
H25 H Uiso 0.23060 0.09120 0.89090 1.000 0.0500 calc R
H26 H Uiso 0.27260 0.18100 0.87750 1.000 0.0360 calc R
H28 H Uiso 0.02500 0.18590 0.72970 1.000 0.0450 calc R
H29 H Uiso 0.02320 0.09170 0.73680 1.000 0.0530 calc R
H30 H Uiso 0.18290 0.04490 0.75880 1.000 0.0520 calc R
H31 H Uiso 0.34210 0.09120 0.77260 1.000 0.0490 calc R
H32 H Uiso 0.34500 0.18550 0.76550 1.000 0.0400 calc R
H34 H Uiso 0.00570 0.20710 0.60150 1.000 0.0380 calc R
H35 H Uiso -0.00640 0.11450 0.58560 1.000 0.0470 calc R
H36 H Uiso 0.14710 0.06100 0.59850 1.000 0.0480 calc R
H37 H Uiso 0.31250 0.09990 0.62420 1.000 0.0440 calc R
H38 H Uiso 0.32470 0.19290 0.64010 1.000 0.0370 calc R
H40 H Uiso 0.02320 0.37070 0.62650 1.000 0.0450 calc R
H41 H Uiso -0.08760 0.41150 0.56330 1.000 0.0550 calc R
H42 H Uiso -0.09700 0.37820 0.48540 1.000 0.0580 calc R
H43 H Uiso 0.01890 0.30920 0.47000 1.000 0.0530 calc R
H44 H Uiso 0.12760 0.26760 0.53320 1.000 0.0400 calc R
H46 H Uiso 0.19930 0.50060 0.64090 1.000 0.0580 calc R
H47 H Uiso 0.09670 0.54140 0.57530 1.000 0.0700 calc R
H48 H Uiso 0.10340 0.51120 0.49820 1.000 0.0530 calc R
H49 H Uiso 0.21380 0.44090 0.48630 1.000 0.0670 calc R
H50 H Uiso 0.31640 0.39890 0.55140 1.000 0.0600 calc R
H52 H Uiso 0.43910 0.51440 0.61890 1.000 0.0540 calc R
H53 H Uiso 0.60810 0.55150 0.61980 1.000 0.0710 calc R
H54 H Uiso 0.75960 0.50260 0.65010 1.000 0.0520 calc R
H55 H Uiso 0.74280 0.41590 0.68010 1.000 0.0390 calc R
H56 H Uiso 0.57510 0.37720 0.67700 1.000 0.0320 calc R
H58 H Uiso 0.48570 0.50270 0.78170 1.000 0.0380 calc R
H59 H Uiso 0.66100 0.53100 0.80270 1.000 0.0470 calc R
H60 H Uiso 0.79930 0.46820 0.80880 1.000 0.0500 calc R
H61 H Uiso 0.76040 0.37590 0.79860 1.000 0.0470 calc R
H62 H Uiso 0.58410 0.34770 0.77870 1.000 0.0350 calc R
H64 H Uiso 0.39090 0.50970 0.91230 1.000 0.0600 calc R
H65 H Uiso 0.55140 0.54710 0.94820 1.000 0.0840 calc R
H66 H Uiso 0.70760 0.49860 0.95280 1.000 0.0740 calc R
H67 H Uiso 0.70630 0.41170 0.92110 1.000 0.0530 calc R
H68 H Uiso 0.54630 0.37180 0.88640 1.000 0.0380 calc R
H70 H Uiso 0.26530 0.40420 0.95960 1.000 0.0400 calc R
H71 H Uiso 0.14280 0.45000 0.99840 1.000 0.0450 calc R
H72 H Uiso 0.02500 0.51230 0.95630 1.000 0.0520 calc R
H73 H Uiso 0.02850 0.52640 0.87560 1.000 0.0580 calc R
H74 H Uiso 0.15560 0.48370 0.83740 1.000 0.0490 calc R
H90A H Uiso 0.66050 0.16600 0.74840 1.000 0.1990 calc R
H90B H Uiso 0.53760 0.16980 0.75220 1.000 0.1990 calc R
H90C H Uiso 0.69510 0.28730 0.71050 1.000 0.0990 calc R
H90D H Uiso 0.81370 0.30790 0.72480 1.000 0.0990 calc R


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.3199(7) . . yes
As1 As5 2.3222(7) . . yes
As1 Cu1 2.5037(7) . . yes
As1 Fe1 2.5108(8) . . yes
As2 As3 2.3213(7) . . yes
As2 Fe1 2.5154(8) . . yes
As3 As4 2.3189(7) . . yes
As3 Fe1 2.5124(8) . . yes
As3 Cu3 2.5979(7) . 4_555 yes
As4 As5 2.3229(7) . . yes
As4 Fe1 2.5231(8) . . yes
As5 Fe1 2.5140(9) . . yes
Cu1 Cl1 2.3166(11) . . yes
Cu1 P1 2.2656(11) . . yes
Cu1 P6 2.2783(11) . . yes
Cu2 Cl1 2.3772(10) . . yes
Cu2 Cl2 2.4297(10) . . yes
Cu2 P2 2.2396(11) . . yes
Cu2 P5 2.2414(11) . . yes
Cu3 Cl2 2.3074(10) . . yes
Cu3 P3 2.2581(11) . . yes
Cu3 P4 2.2495(11) . . yes
Fe1 C1 2.118(4) . . yes
Fe1 C2 2.105(5) . . yes
Fe1 C3 2.101(5) . . yes
Fe1 C4 2.113(5) . . yes
Fe1 C5 2.112(5) . . yes
Cl3 C900 1.581(13) . . yes
Cl4 C900 1.820(14) . . yes
Cl5 C901 1.769(9) . . yes
Cl6 C901 1.745(8) . . yes
P1 C21 1.834(4) . . yes
P1 C15 1.831(4) . . yes
P1 C11 1.842(4) . . yes
P2 C12 1.837(4) . . yes
P2 C27 1.823(5) . . yes
P2 C11 1.848(4) . . yes
P3 C12 1.840(4) . . yes
P3 C39 1.828(4) . . yes
P3 C33 1.817(4) . . yes
P4 C51 1.821(4) . . yes
P4 C13 1.833(4) . . yes
P4 C45 1.826(4) . . yes
P5 C57 1.827(4) . . yes
P5 C13 1.839(4) . . yes
P5 C14 1.842(4) . . yes
P6 C14 1.835(4) . . yes
P6 C69 1.834(4) . . yes
P6 C63 1.833(4) . . yes
F1 B1 1.371(7) . . yes
F2 B1 1.367(7) . . yes
F3 B1 1.322(8) . . yes
F4 B1 1.440(8) . . yes
C1 C6 1.492(6) . . no
C1 C5 1.432(7) . . no
C1 C2 1.427(6) . . no
C2 C7 1.494(8) . . no
C2 C3 1.432(7) . . no
C3 C8 1.510(7) . . no
C3 C4 1.415(7) . . no
C4 C9 1.477(7) . . no
C4 C5 1.428(7) . . no
C5 C10 1.488(7) . . no
C15 C16 1.370(6) . . no
C15 C20 1.412(6) . . no
C16 C17 1.383(7) . . no
C17 C18 1.376(6) . . no
C18 C19 1.375(7) . . no
C19 C20 1.362(6) . . no
C21 C26 1.376(6) . . no
C21 C22 1.391(6) . . no
C22 C23 1.381(7) . . no
C23 C24 1.384(7) . . no
C24 C25 1.365(7) . . no
C25 C26 1.379(7) . . no
C27 C28 1.380(6) . . no
C27 C32 1.385(6) . . no
C28 C29 1.387(7) . . no
C29 C30 1.382(7) . . no
C30 C31 1.358(7) . . no
C31 C32 1.390(6) . . no
C33 C34 1.395(6) . . no
C33 C38 1.387(6) . . no
C34 C35 1.382(7) . . no
C35 C36 1.389(7) . . no
C36 C37 1.374(7) . . no
C37 C38 1.391(6) . . no
C39 C44 1.379(6) . . no
C39 C40 1.387(6) . . no
C40 C41 1.381(7) . . no
C41 C42 1.381(7) . . no
C42 C43 1.377(7) . . no
C43 C44 1.380(7) . . no
C45 C50 1.371(6) . . no
C45 C46 1.368(6) . . no
C46 C47 1.383(8) . . no
C47 C48 1.363(7) . . no
C48 C49 1.338(7) . . no
C49 C50 1.388(7) . . no
C51 C56 1.380(6) . . no
C51 C52 1.389(6) . . no
C52 C53 1.382(7) . . no
C53 C54 1.373(7) . . no
C54 C55 1.370(7) . . no
C55 C56 1.380(6) . . no
C57 C62 1.383(6) . . no
C57 C58 1.381(6) . . no
C58 C59 1.377(7) . . no
C59 C60 1.379(7) . . no
C60 C61 1.387(7) . . no
C61 C62 1.382(6) . . no
C63 C68 1.398(6) . . no
C63 C64 1.381(7) . . no
C64 C65 1.379(8) . . no
C65 C66 1.360(9) . . no
C66 C67 1.379(9) . . no
C67 C68 1.380(6) . . no
C69 C74 1.369(6) . . no
C69 C70 1.392(6) . . no
C70 C71 1.380(6) . . no
C71 C72 1.388(7) . . no
C72 C73 1.358(7) . . no
C73 C74 1.385(7) . . no
C6 H6C 0.9600 . . no
C6 H6B 0.9600 . . no
C6 H6A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8A 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9A 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C10 H10B 0.9600 . . no
C11 H11A 0.9700 . . no
C11 H11B 0.9700 . . no
C12 H12B 0.9700 . . no
C12 H12A 0.9700 . . no
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 H26 0.9300 . . no
C28 H28 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C31 H31 0.9300 . . no
C32 H32 0.9300 . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
C36 H36 0.9300 . . no
C37 H37 0.9300 . . no
C38 H38 0.9300 . . no
C40 H40 0.9300 . . no
C41 H41 0.9300 . . no
C42 H42 0.9300 . . no
C43 H43 0.9300 . . no
C44 H44 0.9300 . . no
C46 H46 0.9300 . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no
C49 H49 0.9300 . . no
C50 H50 0.9300 . . no
C52 H52 0.9300 . . no
C53 H53 0.9300 . . no
C54 H54 0.9300 . . no
C55 H55 0.9300 . . no
C56 H56 0.9300 . . no
C58 H58 0.9300 . . no
C59 H59 0.9300 . . no
C60 H60 0.9300 . . no
C61 H61 0.9300 . . no
C62 H62 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65 0.9300 . . no
C66 H66 0.9300 . . no
C67 H67 0.9300 . . no
C68 H68 0.9300 . . no
C70 H70 0.9300 . . no
C71 H71 0.9300 . . no
C72 H72 0.9300 . . no
C73 H73 0.9300 . . no
C74 H74 0.9300 . . no
C900 H90A 0.9700 . . no
C900 H90B 0.9700 . . no
C901 H90C 0.9700 . . no
C901 H90D 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
As2 As1 As5 109.42(2) . . . yes
As2 As1 Cu1 123.31(3) . . . yes
As2 As1 Fe1 62.61(2) . . . yes
As5 As1 Cu1 126.92(3) . . . yes
As5 As1 Fe1 62.55(2) . . . yes
Cu1 As1 Fe1 148.14(3) . . . yes
As1 As2 As3 106.19(3) . . . yes
As1 As2 Fe1 62.41(2) . . . yes
As3 As2 Fe1 62.44(2) . . . yes
As2 As3 As4 109.49(3) . . . yes
As2 As3 Fe1 62.57(2) . . . yes
As2 As3 Cu3 127.14(3) . . 4_555 yes
As4 As3 Fe1 62.81(2) . . . yes
As4 As3 Cu3 116.42(2) . . 4_555 yes
Cu3 As3 Fe1 165.69(3) 4_555 . . yes
As3 As4 As5 107.42(3) . . . yes
As3 As4 Fe1 62.35(2) . . . yes
As5 As4 Fe1 62.34(2) . . . yes
As1 As5 As4 107.39(3) . . . yes
As1 As5 Fe1 62.41(2) . . . yes
As4 As5 Fe1 62.74(2) . . . yes
As1 Cu1 Cl1 99.12(3) . . . yes
As1 Cu1 P1 109.59(4) . . . yes
As1 Cu1 P6 106.29(4) . . . yes
Cl1 Cu1 P1 115.53(4) . . . yes
Cl1 Cu1 P6 114.46(4) . . . yes
P1 Cu1 P6 110.74(4) . . . yes
Cl1 Cu2 Cl2 96.44(4) . . . yes
Cl1 Cu2 P2 107.67(4) . . . yes
Cl1 Cu2 P5 107.23(4) . . . yes
Cl2 Cu2 P2 111.53(4) . . . yes
Cl2 Cu2 P5 108.63(4) . . . yes
P2 Cu2 P5 122.15(4) . . . yes
Cl2 Cu3 P3 114.45(4) . . . yes
Cl2 Cu3 P4 116.74(4) . . . yes
As3 Cu3 Cl2 93.27(3) 4_554 . . yes
P3 Cu3 P4 117.48(4) . . . yes
As3 Cu3 P3 102.08(4) 4_554 . . yes
As3 Cu3 P4 108.25(4) 4_554 . . yes
As1 Fe1 As2 54.98(2) . . . yes
As1 Fe1 As3 95.26(3) . . . yes
As1 Fe1 As4 96.09(3) . . . yes
As1 Fe1 As5 55.05(2) . . . yes
As1 Fe1 C1 99.97(12) . . . yes
As1 Fe1 C2 130.46(13) . . . yes
As1 Fe1 C3 165.99(14) . . . yes
As1 Fe1 C4 133.79(14) . . . yes
As1 Fe1 C5 101.54(13) . . . yes
As2 Fe1 As3 54.99(2) . . . yes
As2 Fe1 As4 97.53(3) . . . yes
As2 Fe1 As5 97.77(3) . . . yes
As2 Fe1 C1 129.64(12) . . . yes
As2 Fe1 C2 163.53(14) . . . yes
As2 Fe1 C3 130.79(14) . . . yes
As2 Fe1 C4 98.53(14) . . . yes
As2 Fe1 C5 97.90(14) . . . yes
As3 Fe1 As4 54.84(2) . . . yes
As3 Fe1 As5 96.21(3) . . . yes
As3 Fe1 C1 162.67(13) . . . yes
As3 Fe1 C2 130.69(13) . . . yes
As3 Fe1 C3 97.82(14) . . . yes
As3 Fe1 C4 96.99(14) . . . yes
As3 Fe1 C5 128.85(14) . . . yes
As4 Fe1 As5 54.92(2) . . . yes
As4 Fe1 C1 130.66(13) . . . yes
As4 Fe1 C2 97.12(13) . . . yes
As4 Fe1 C3 95.55(14) . . . yes
As4 Fe1 C4 126.97(14) . . . yes
As4 Fe1 C5 161.20(14) . . . yes
As5 Fe1 C1 99.26(14) . . . yes
As5 Fe1 C2 96.78(14) . . . yes
As5 Fe1 C3 127.92(14) . . . yes
As5 Fe1 C4 163.02(14) . . . yes
As5 Fe1 C5 132.78(13) . . . yes
C1 Fe1 C2 39.51(17) . . . yes
C1 Fe1 C3 66.38(18) . . . yes
C1 Fe1 C4 66.41(19) . . . yes
C1 Fe1 C5 39.57(19) . . . yes
C2 Fe1 C3 39.80(19) . . . yes
C2 Fe1 C4 66.45(19) . . . yes
C2 Fe1 C5 66.37(19) . . . yes
C3 Fe1 C4 39.26(19) . . . yes
C3 Fe1 C5 66.13(19) . . . yes
C4 Fe1 C5 39.52(19) . . . yes
Cu1 Cl1 Cu2 86.40(4) . . . yes
Cu2 Cl2 Cu3 79.62(3) . . . yes
Cu1 P1 C11 111.51(13) . . . yes
Cu1 P1 C15 112.06(13) . . . yes
Cu1 P1 C21 122.54(13) . . . yes
C11 P1 C15 104.00(18) . . . yes
C11 P1 C21 103.88(19) . . . yes
C15 P1 C21 100.87(18) . . . yes
Cu2 P2 C11 115.58(14) . . . yes
Cu2 P2 C12 114.21(13) . . . yes
Cu2 P2 C27 116.98(13) . . . yes
C11 P2 C12 98.73(18) . . . yes
C11 P2 C27 103.68(19) . . . yes
C12 P2 C27 105.51(18) . . . yes
Cu3 P3 C12 112.97(13) . . . yes
Cu3 P3 C33 117.79(13) . . . yes
Cu3 P3 C39 115.45(14) . . . yes
C12 P3 C33 102.77(18) . . . yes
C12 P3 C39 102.62(18) . . . yes
C33 P3 C39 103.35(19) . . . yes
Cu3 P4 C13 111.99(14) . . . yes
Cu3 P4 C45 114.46(14) . . . yes
Cu3 P4 C51 118.64(14) . . . yes
C13 P4 C45 104.52(18) . . . yes
C13 P4 C51 102.77(18) . . . yes
C45 P4 C51 102.85(18) . . . yes
Cu2 P5 C13 116.77(14) . . . yes
Cu2 P5 C14 114.53(14) . . . yes
Cu2 P5 C57 116.62(14) . . . yes
C13 P5 C14 97.79(18) . . . yes
C13 P5 C57 104.89(18) . . . yes
C14 P5 C57 103.83(18) . . . yes
Cu1 P6 C14 114.30(14) . . . yes
Cu1 P6 C63 116.01(14) . . . yes
Cu1 P6 C69 116.74(14) . . . yes
C14 P6 C63 103.95(19) . . . yes
C14 P6 C69 101.30(19) . . . yes
C63 P6 C69 102.55(19) . . . yes
Fe1 C1 C2 69.8(3) . . . yes
Fe1 C1 C5 70.0(3) . . . yes
Fe1 C1 C6 130.2(3) . . . yes
C2 C1 C5 107.7(4) . . . no
C2 C1 C6 125.2(4) . . . no
C5 C1 C6 126.9(4) . . . no
Fe1 C2 C1 70.7(3) . . . yes
Fe1 C2 C3 69.9(3) . . . yes
Fe1 C2 C7 128.7(4) . . . yes
C1 C2 C3 107.8(4) . . . no
C1 C2 C7 125.7(4) . . . no
C3 C2 C7 126.4(4) . . . no
Fe1 C3 C2 70.3(3) . . . yes
Fe1 C3 C4 70.8(3) . . . yes
Fe1 C3 C8 128.1(4) . . . yes
C2 C3 C4 108.5(4) . . . no
C2 C3 C8 125.2(5) . . . no
C4 C3 C8 126.2(5) . . . no
Fe1 C4 C3 69.9(3) . . . yes
Fe1 C4 C5 70.2(3) . . . yes
Fe1 C4 C9 129.8(4) . . . yes
C3 C4 C5 107.9(4) . . . no
C3 C4 C9 125.0(5) . . . no
C5 C4 C9 126.9(5) . . . no
Fe1 C5 C1 70.4(3) . . . yes
Fe1 C5 C4 70.3(3) . . . yes
Fe1 C5 C10 129.4(4) . . . yes
C1 C5 C4 108.2(4) . . . no
C1 C5 C10 125.9(4) . . . no
C4 C5 C10 125.7(4) . . . no
P1 C11 P2 112.7(2) . . . yes
P2 C12 P3 112.8(2) . . . yes
P4 C13 P5 113.2(2) . . . yes
P5 C14 P6 115.2(2) . . . yes
P1 C15 C16 125.8(3) . . . yes
P1 C15 C20 115.9(3) . . . yes
C16 C15 C20 118.3(4) . . . no
C15 C16 C17 120.3(4) . . . no
C16 C17 C18 120.9(4) . . . no
C17 C18 C19 119.3(4) . . . no
C18 C19 C20 120.3(4) . . . no
C15 C20 C19 120.9(4) . . . no
P1 C21 C22 120.8(3) . . . yes
P1 C21 C26 119.6(3) . . . yes
C22 C21 C26 119.6(4) . . . no
C21 C22 C23 119.7(4) . . . no
C22 C23 C24 120.1(5) . . . no
C23 C24 C25 120.0(5) . . . no
C24 C25 C26 120.4(5) . . . no
C21 C26 C25 120.2(5) . . . no
P2 C27 C28 122.6(3) . . . yes
P2 C27 C32 118.1(3) . . . yes
C28 C27 C32 119.3(4) . . . no
C27 C28 C29 120.5(5) . . . no
C28 C29 C30 119.5(5) . . . no
C29 C30 C31 120.5(5) . . . no
C30 C31 C32 120.3(5) . . . no
C27 C32 C31 119.9(4) . . . no
P3 C33 C34 121.6(3) . . . yes
P3 C33 C38 119.3(3) . . . yes
C34 C33 C38 119.0(4) . . . no
C33 C34 C35 120.6(4) . . . no
C34 C35 C36 119.5(5) . . . no
C35 C36 C37 120.8(5) . . . no
C36 C37 C38 119.6(5) . . . no
C33 C38 C37 120.6(4) . . . no
P3 C39 C40 121.6(3) . . . yes
P3 C39 C44 119.8(3) . . . yes
C40 C39 C44 118.5(4) . . . no
C39 C40 C41 120.2(4) . . . no
C40 C41 C42 120.7(5) . . . no
C41 C42 C43 119.3(5) . . . no
C42 C43 C44 119.8(4) . . . no
C39 C44 C43 121.4(4) . . . no
P4 C45 C46 125.6(3) . . . yes
P4 C45 C50 116.6(3) . . . yes
C46 C45 C50 117.8(4) . . . no
C45 C46 C47 120.2(5) . . . no
C46 C47 C48 121.1(6) . . . no
C47 C48 C49 119.3(5) . . . no
C48 C49 C50 120.2(5) . . . no
C45 C50 C49 121.3(5) . . . no
P4 C51 C52 122.5(3) . . . yes
P4 C51 C56 118.6(3) . . . yes
C52 C51 C56 118.8(4) . . . no
C51 C52 C53 119.6(4) . . . no
C52 C53 C54 121.1(5) . . . no
C53 C54 C55 119.5(5) . . . no
C54 C55 C56 120.0(4) . . . no
C51 C56 C55 121.0(4) . . . no
P5 C57 C58 122.0(3) . . . yes
P5 C57 C62 118.9(3) . . . yes
C58 C57 C62 119.1(4) . . . no
C57 C58 C59 120.8(4) . . . no
C58 C59 C60 119.9(5) . . . no
C59 C60 C61 119.8(5) . . . no
C60 C61 C62 119.8(5) . . . no
C57 C62 C61 120.5(4) . . . no
P6 C63 C64 122.8(3) . . . yes
P6 C63 C68 117.3(3) . . . yes
C64 C63 C68 119.9(4) . . . no
C63 C64 C65 119.9(5) . . . no
C64 C65 C66 120.6(6) . . . no
C65 C66 C67 120.1(6) . . . no
C66 C67 C68 120.6(5) . . . no
C63 C68 C67 118.9(4) . . . no
P6 C69 C70 117.7(3) . . . yes
P6 C69 C74 123.7(3) . . . yes
C70 C69 C74 118.6(4) . . . no
C69 C70 C71 120.2(4) . . . no
C70 C71 C72 120.3(4) . . . no
C71 C72 C73 119.3(5) . . . no
C72 C73 C74 120.6(5) . . . no
C69 C74 C73 121.0(4) . . . no
C1 C6 H6A 109.00 . . . no
C1 C6 H6B 110.00 . . . no
C1 C6 H6C 110.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 110.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 109.00 . . . no
C2 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 110.00 . . . 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
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C5 C10 H10A 109.00 . . . no
C5 C10 H10B 110.00 . . . no
C5 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
P1 C11 H11A 109.00 . . . no
P1 C11 H11B 109.00 . . . no
P2 C11 H11A 109.00 . . . no
P2 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
P2 C12 H12A 109.00 . . . no
P2 C12 H12B 109.00 . . . no
P3 C12 H12A 109.00 . . . no
P3 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
P4 C13 H13A 109.00 . . . no
P4 C13 H13B 109.00 . . . no
P5 C13 H13A 109.00 . . . no
P5 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
P5 C14 H14A 108.00 . . . no
P5 C14 H14B 109.00 . . . no
P6 C14 H14A 108.00 . . . no
P6 C14 H14B 108.00 . . . no
H14A C14 H14B 107.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C27 C32 H32 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 120.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C33 C38 H38 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C39 C44 H44 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 119.00 . . . no
C48 C47 H47 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C45 C50 H50 119.00 . . . no
C49 C50 H50 119.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 119.00 . . . no
C54 C53 H53 119.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C54 H54 120.00 . . . no
C54 C55 H55 120.00 . . . no
C56 C55 H55 120.00 . . . no
C51 C56 H56 119.00 . . . no
C55 C56 H56 120.00 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C58 C59 H59 120.00 . . . no
C60 C59 H59 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C60 C61 H61 120.00 . . . no
C62 C61 H61 120.00 . . . no
C57 C62 H62 120.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C65 C66 H66 120.00 . . . no
C67 C66 H66 120.00 . . . no
C66 C67 H67 120.00 . . . no
C68 C67 H67 120.00 . . . no
C63 C68 H68 121.00 . . . no
C67 C68 H68 121.00 . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 120.00 . . . no
C72 C71 H71 120.00 . . . no
C71 C72 H72 120.00 . . . no
C73 C72 H72 120.00 . . . no
C72 C73 H73 120.00 . . . no
C74 C73 H73 120.00 . . . no
C69 C74 H74 119.00 . . . no
C73 C74 H74 119.00 . . . no
Cl3 C900 Cl4 112.0(7) . . . yes
Cl3 C900 H90A 109.00 . . . no
Cl3 C900 H90B 109.00 . . . no
Cl4 C900 H90A 109.00 . . . no
Cl4 C900 H90B 109.00 . . . no
H90A C900 H90B 108.00 . . . no
Cl5 C901 Cl6 111.4(4) . . . yes
Cl5 C901 H90C 109.00 . . . no
Cl5 C901 H90D 109.00 . . . no
Cl6 C901 H90C 109.00 . . . no
Cl6 C901 H90D 109.00 . . . no
H90C C901 H90D 108.00 . . . no
F1 B1 F2 110.2(5) . . . yes
F1 B1 F3 112.9(5) . . . yes
F1 B1 F4 104.9(5) . . . yes
F2 B1 F3 111.9(6) . . . yes
F2 B1 F4 109.1(5) . . . yes
F3 B1 F4 107.5(5) . . . yes

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
As5 As1 As2 As3 3.11(3) . . . . no
As5 As1 As2 Fe1 -42.84(3) . . . . no
Cu1 As1 As2 As3 -170.52(3) . . . . no
Cu1 As1 As2 Fe1 143.53(3) . . . . no
Fe1 As1 As2 As3 45.95(3) . . . . no
As2 As1 As5 As4 -2.27(4) . . . . no
As2 As1 As5 Fe1 42.87(3) . . . . no
Cu1 As1 As5 As4 171.07(3) . . . . no
Cu1 As1 As5 Fe1 -143.79(4) . . . . no
Fe1 As1 As5 As4 -45.14(3) . . . . no
As5 As1 Fe1 As3 93.91(3) . . . . no
Cu1 As1 Fe1 As3 -149.58(5) . . . . no
As2 As1 Fe1 As4 -94.95(3) . . . . no
As5 As1 Fe1 As4 38.78(2) . . . . no
Cu1 As1 Fe1 As4 155.29(5) . . . . no
As2 As1 Fe1 As5 -133.73(3) . . . . no
Cu1 As1 Fe1 As5 116.51(6) . . . . no
As2 As1 Fe1 C1 131.89(13) . . . . no
As5 As1 Fe1 C1 -94.38(13) . . . . no
Cu1 As1 Fe1 C1 22.13(15) . . . . no
As2 As1 Fe1 C2 160.29(18) . . . . no
As5 As1 Fe1 C2 -65.99(18) . . . . no
Cu1 As1 Fe1 C2 50.52(19) . . . . no
As2 As1 Cu1 Cl1 -92.82(4) . . . . no
As5 As1 Cu1 Cl1 94.70(4) . . . . no
Fe1 As1 Cu1 Cl1 -1.99(7) . . . . no
As2 As1 Cu1 P1 28.54(5) . . . . no
As5 As1 Cu1 P1 -143.94(4) . . . . no
Fe1 As1 Cu1 P1 119.38(6) . . . . no
As2 As1 Cu1 P6 148.24(4) . . . . no
As5 As1 Cu1 P6 -24.24(5) . . . . no
Fe1 As1 Cu1 P6 -120.93(6) . . . . no
Cu1 As1 Fe1 As2 -109.76(5) . . . . no
As2 As1 Fe1 As3 -39.82(2) . . . . no
Cu1 As1 Fe1 C4 -44.7(2) . . . . no
As2 As1 Fe1 C5 91.61(14) . . . . no
As5 As1 Fe1 C5 -134.66(14) . . . . no
Cu1 As1 Fe1 C5 -18.15(15) . . . . no
As5 As1 Fe1 As2 133.73(3) . . . . no
As2 As1 Fe1 C4 65.11(19) . . . . no
As5 As1 Fe1 C4 -161.2(2) . . . . no
As3 As2 Fe1 As4 -36.70(2) . . . . no
As1 As2 Fe1 C1 -72.19(17) . . . . no
As3 As2 Fe1 C1 158.94(18) . . . . no
As1 As2 Fe1 C3 -163.77(18) . . . . no
Fe1 As2 As3 Cu3 -167.53(4) . . . 4_555 no
As1 As2 Fe1 As3 128.87(3) . . . . no
As1 As2 Fe1 As5 36.71(2) . . . . no
As3 As2 Fe1 As5 -92.16(3) . . . . no
As1 As2 As3 As4 -2.79(3) . . . . no
As1 As2 As3 Fe1 -45.93(3) . . . . no
As1 As2 As3 Cu3 146.54(3) . . . 4_555 no
Fe1 As2 As3 As4 43.14(3) . . . . no
As3 As2 Fe1 As1 -128.87(3) . . . . no
As1 As2 Fe1 As4 92.17(3) . . . . no
As3 As2 Fe1 C3 67.36(18) . . . . no
As1 As2 Fe1 C4 -138.54(14) . . . . no
As3 As2 Fe1 C4 92.59(14) . . . . no
As1 As2 Fe1 C5 -98.60(13) . . . . no
As3 As2 Fe1 C5 132.53(14) . . . . no
As4 As3 Fe1 C4 130.89(14) . . . . no
As2 As3 As4 As5 1.45(4) . . . . no
Fe1 As3 As4 As5 44.47(3) . . . . no
Cu3 As3 As4 As5 -151.55(3) 4_555 . . . no
Cu3 As3 As4 Fe1 163.98(3) 4_555 . . . no
As4 As3 Fe1 C3 91.30(14) . . . . no
As2 As3 Fe1 C4 -95.55(14) . . . . no
As2 As3 Cu3 P4 -73.65(5) 4_554 4_554 . . no
As4 As3 Cu3 P4 138.83(4) 4_554 4_554 . . no
As2 As3 As4 Fe1 -43.02(3) . . . . no
As2 As3 Cu3 Cl2 166.79(4) 4_554 4_554 . . no
As4 As3 Cu3 Cl2 19.26(4) 4_554 4_554 . . no
As2 As3 Cu3 P3 50.93(4) 4_554 4_554 . . no
As4 As3 Cu3 P3 -96.60(4) 4_554 4_554 . . no
As2 As3 Fe1 As1 39.81(2) . . . . no
As4 As3 Fe1 As1 -93.75(3) . . . . no
As4 As3 Fe1 As2 -133.56(3) . . . . no
As2 As3 Fe1 As4 133.56(3) . . . . no
As2 As3 Fe1 As5 95.16(3) . . . . no
As4 As3 Fe1 As5 -38.41(2) . . . . no
As2 As3 Fe1 C2 -160.37(18) . . . . no
As4 As3 Fe1 C2 66.07(18) . . . . no
As2 As3 Fe1 C3 -135.14(14) . . . . no
As2 As3 Fe1 C5 -69.59(17) . . . . no
As4 As3 Fe1 C5 156.85(18) . . . . no
Fe1 As4 As5 As1 44.97(3) . . . . no
As3 As4 As5 As1 0.50(3) . . . . no
As3 As4 As5 Fe1 -44.47(3) . . . . no
As3 As4 Fe1 As1 92.16(3) . . . . no
As5 As4 Fe1 As1 -38.85(2) . . . . no
As3 As4 Fe1 As2 36.78(2) . . . . no
As5 As4 Fe1 As2 -94.23(3) . . . . no
As5 As4 Fe1 As3 -131.01(3) . . . . no
As3 As4 Fe1 As5 131.01(3) . . . . no
As3 As4 Fe1 C1 -159.11(17) . . . . no
As5 As4 Fe1 C1 69.89(17) . . . . no
As3 As4 Fe1 C2 -135.69(14) . . . . no
As5 As4 Fe1 C2 93.30(14) . . . . no
As3 As4 Fe1 C3 -95.67(14) . . . . no
As5 As4 Fe1 C3 133.33(14) . . . . no
As3 As4 Fe1 C4 -69.89(18) . . . . no
As5 As4 Fe1 C4 159.10(18) . . . . no
As4 As5 Fe1 As1 130.45(3) . . . . no
As1 As5 Fe1 As2 -36.67(2) . . . . no
As4 As5 Fe1 As2 93.78(3) . . . . no
As1 As5 Fe1 As3 -92.09(3) . . . . no
As4 As5 Fe1 As3 38.36(2) . . . . no
As1 As5 Fe1 As4 -130.45(3) . . . . no
As1 As5 Fe1 C1 95.75(12) . . . . no
As4 As5 Fe1 C1 -133.80(12) . . . . no
As1 As5 Fe1 C2 135.58(13) . . . . no
As4 As5 Fe1 C2 -93.97(13) . . . . no
As1 As5 Fe1 C3 162.95(18) . . . . no
As4 As5 Fe1 C3 -66.60(18) . . . . no
As1 As5 Fe1 C5 71.69(19) . . . . no
As4 As5 Fe1 C5 -157.86(19) . . . . no
As1 Cu1 Cl1 Cu2 -177.34(3) . . . . no
P1 Cu1 Cl1 Cu2 65.73(5) . . . . no
P6 Cu1 Cl1 Cu2 -64.69(5) . . . . no
P1 Cu1 P6 C69 43.17(16) . . . . no
Cl1 Cu1 P1 C21 59.80(16) . . . . no
P6 Cu1 P1 C21 -168.01(16) . . . . no
Cl1 Cu1 P1 C11 -64.08(16) . . . . no
P6 Cu1 P1 C11 68.11(16) . . . . no
As1 Cu1 P1 C15 68.92(15) . . . . no
Cl1 Cu1 P1 C15 179.80(14) . . . . no
P6 Cu1 P1 C15 -48.01(15) . . . . no
As1 Cu1 P6 C14 166.30(14) . . . . no
As1 Cu1 P1 C11 -174.95(15) . . . . no
Cl1 Cu1 P6 C14 57.98(15) . . . . no
P1 Cu1 P6 C14 -74.75(15) . . . . no
As1 Cu1 P6 C63 45.32(15) . . . . no
Cl1 Cu1 P6 C63 -63.00(16) . . . . no
P1 Cu1 P6 C63 164.27(15) . . . . no
As1 Cu1 P1 C21 -51.07(16) . . . . no
Cl1 Cu1 P6 C69 175.90(15) . . . . no
As1 Cu1 P6 C69 -75.78(15) . . . . no
Cl1 Cu2 Cl2 Cu3 -178.96(4) . . . . no
P2 Cu2 Cl2 Cu3 69.15(4) . . . . no
Cl1 Cu2 P2 C12 -174.53(15) . . . . no
Cl2 Cu2 P2 C12 -69.92(15) . . . . no
P5 Cu2 Cl2 Cu3 -68.30(4) . . . . no
P2 Cu2 Cl1 Cu1 -64.67(4) . . . . no
P5 Cu2 Cl1 Cu1 68.45(4) . . . . no
Cl1 Cu2 P2 C11 71.91(15) . . . . no
Cl2 Cu2 P2 C11 176.52(15) . . . . no
P5 Cu2 P2 C11 -52.66(16) . . . . no
Cl1 Cu2 P5 C57 48.99(15) . . . . no
Cl2 Cu2 P5 C57 -54.22(15) . . . . no
P2 Cu2 P5 C57 173.76(15) . . . . no
Cl2 Cu2 Cl1 Cu1 -179.73(4) . . . . no
P2 Cu2 P5 C13 -61.16(15) . . . . no
Cl1 Cu2 P5 C14 -72.53(14) . . . . no
Cl2 Cu2 P5 C14 -175.74(14) . . . . no
P2 Cu2 P5 C14 52.24(15) . . . . no
P5 Cu2 P2 C12 60.90(16) . . . . no
Cl1 Cu2 P2 C27 -50.62(15) . . . . no
Cl1 Cu2 P5 C13 174.08(14) . . . . no
P5 Cu2 P2 C27 -175.19(15) . . . . no
Cl2 Cu2 P5 C13 70.86(15) . . . . no
Cl2 Cu2 P2 C27 53.99(15) . . . . no
P3 Cu3 Cl2 Cu2 -70.57(4) . . . . no
P4 Cu3 Cl2 Cu2 72.25(5) . . . . no
As3 Cu3 P4 C51 -52.06(15) 4_554 . . . no
As3 Cu3 Cl2 Cu2 -175.42(3) 4_554 . . . no
P3 Cu3 P4 C51 -166.88(15) . . . . no
As3 Cu3 P3 C33 50.51(15) 4_554 . . . no
Cl2 Cu3 P3 C39 -171.45(15) . . . . no
P4 Cu3 P3 C39 46.02(16) . . . . no
As3 Cu3 P3 C39 -72.16(16) 4_554 . . . no
Cl2 Cu3 P4 C13 -68.03(14) . . . . no
P3 Cu3 P4 C13 73.64(15) . . . . no
As3 Cu3 P4 C13 -171.53(14) 4_554 . . . no
Cl2 Cu3 P4 C45 173.23(14) . . . . no
P3 Cu3 P4 C45 -45.10(15) . . . . no
As3 Cu3 P4 C45 69.73(15) 4_554 . . . no
Cl2 Cu3 P4 C51 51.44(16) . . . . no
Cl2 Cu3 P3 C12 70.88(15) . . . . no
P4 Cu3 P3 C12 -71.65(15) . . . . no
As3 Cu3 P3 C12 170.17(14) 4_554 . . . no
Cl2 Cu3 P3 C33 -48.78(16) . . . . no
P4 Cu3 P3 C33 168.69(15) . . . . no
As1 Fe1 C1 C2 145.3(3) . . . . no
As2 Fe1 C1 C2 -162.3(2) . . . . no
As4 Fe1 C1 C2 38.3(3) . . . . no
As5 Fe1 C1 C2 89.4(3) . . . . no
C3 Fe1 C1 C2 -38.0(3) . . . . no
C4 Fe1 C1 C2 -81.0(3) . . . . no
C5 Fe1 C1 C2 -118.6(4) . . . . no
As1 Fe1 C1 C5 -96.1(3) . . . . no
As2 Fe1 C1 C5 -43.8(3) . . . . no
As4 Fe1 C1 C5 156.9(2) . . . . no
As5 Fe1 C1 C5 -152.0(2) . . . . no
C2 Fe1 C1 C5 118.6(4) . . . . no
C3 Fe1 C1 C5 80.6(3) . . . . no
C4 Fe1 C1 C5 37.5(3) . . . . no
As1 Fe1 C1 C6 25.8(4) . . . . no
As2 Fe1 C1 C6 78.2(4) . . . . no
As4 Fe1 C1 C6 -81.2(4) . . . . no
As5 Fe1 C1 C6 -30.1(4) . . . . no
C2 Fe1 C1 C6 -119.5(5) . . . . no
C3 Fe1 C1 C6 -157.5(5) . . . . no
C4 Fe1 C1 C6 159.5(5) . . . . no
C5 Fe1 C1 C6 121.9(5) . . . . no
C4 Fe1 C5 C10 120.4(6) . . . . no
C1 Fe1 C3 C8 157.5(5) . . . . no
C2 Fe1 C3 C8 119.7(6) . . . . no
C4 Fe1 C3 C8 -121.4(6) . . . . no
C5 Fe1 C3 C8 -159.1(5) . . . . no
C4 Fe1 C2 C7 -158.3(5) . . . . no
C5 Fe1 C2 C7 158.4(5) . . . . no
C5 Fe1 C2 C1 37.6(3) . . . . no
As1 Fe1 C2 C3 -165.6(2) . . . . no
As3 Fe1 C2 C3 41.3(3) . . . . no
As4 Fe1 C2 C3 90.1(3) . . . . no
As5 Fe1 C2 C3 145.5(3) . . . . no
As1 Fe1 C5 C1 91.7(2) . . . . no
As1 Fe1 C4 C3 162.0(2) . . . . no
As2 Fe1 C4 C3 -149.3(3) . . . . no
As3 Fe1 C4 C3 -93.8(3) . . . . no
As1 Fe1 C2 C1 -47.4(3) . . . . no
As3 Fe1 C2 C1 159.4(2) . . . . no
As4 Fe1 C2 C1 -151.7(3) . . . . no
As5 Fe1 C2 C1 -96.4(3) . . . . no
C3 Fe1 C2 C1 118.2(4) . . . . no
C4 Fe1 C2 C1 80.9(3) . . . . no
C5 Fe1 C3 C2 81.2(3) . . . . no
As2 Fe1 C3 C4 41.8(3) . . . . no
As3 Fe1 C3 C4 91.5(3) . . . . no
As4 Fe1 C3 C4 146.7(3) . . . . no
As5 Fe1 C3 C4 -164.3(2) . . . . no
C1 Fe1 C2 C3 -118.2(4) . . . . no
C4 Fe1 C2 C3 -37.2(3) . . . . no
C5 Fe1 C2 C3 -80.5(3) . . . . no
As1 Fe1 C2 C7 73.3(5) . . . . no
As3 Fe1 C2 C7 -79.8(5) . . . . no
As4 Fe1 C2 C7 -31.0(4) . . . . no
As5 Fe1 C2 C7 24.4(4) . . . . no
C1 Fe1 C2 C7 120.7(6) . . . . no
C3 Fe1 C2 C7 -121.1(6) . . . . no
C4 Fe1 C3 C2 118.8(4) . . . . no
C5 Fe1 C4 C3 118.6(4) . . . . no
As1 Fe1 C4 C5 43.4(4) . . . . no
As2 Fe1 C4 C5 92.1(3) . . . . no
As3 Fe1 C4 C5 147.6(3) . . . . no
As4 Fe1 C4 C5 -161.7(2) . . . . no
C1 Fe1 C3 C4 -81.1(3) . . . . no
C2 Fe1 C3 C4 -118.8(4) . . . . no
As2 Fe1 C5 C1 147.5(2) . . . . no
As3 Fe1 C5 C1 -161.7(2) . . . . no
As2 Fe1 C3 C2 160.6(2) . . . . no
As3 Fe1 C3 C2 -149.7(3) . . . . no
As4 Fe1 C3 C2 -94.5(3) . . . . no
As5 Fe1 C3 C2 -45.5(3) . . . . no
C1 Fe1 C3 C2 37.7(3) . . . . no
C5 Fe1 C4 C9 -122.0(6) . . . . no
C4 Fe1 C5 C1 -118.7(4) . . . . no
As1 Fe1 C5 C4 -149.6(3) . . . . no
As2 Fe1 C5 C4 -93.9(3) . . . . no
As3 Fe1 C5 C4 -43.1(3) . . . . no
As5 Fe1 C5 C4 157.8(2) . . . . no
C1 Fe1 C4 C5 -37.6(3) . . . . no
C2 Fe1 C4 C5 -80.9(3) . . . . no
C5 Fe1 C3 C4 -37.7(3) . . . . no
As2 Fe1 C3 C8 -79.7(5) . . . . no
As3 Fe1 C3 C8 -29.9(5) . . . . no
As4 Fe1 C3 C8 25.3(5) . . . . no
As5 Fe1 C3 C8 74.3(5) . . . . no
C2 Fe1 C4 C9 157.1(5) . . . . no
C3 Fe1 C4 C9 119.4(6) . . . . no
C2 Fe1 C4 C3 37.7(3) . . . . no
C3 Fe1 C4 C5 -118.6(4) . . . . no
As1 Fe1 C4 C9 -78.7(5) . . . . no
As2 Fe1 C4 C9 -30.0(5) . . . . no
As3 Fe1 C4 C9 25.6(5) . . . . no
As5 Fe1 C5 C1 39.2(3) . . . . no
C1 Fe1 C5 C4 118.7(4) . . . . no
C2 Fe1 C5 C4 81.1(3) . . . . no
C3 Fe1 C5 C1 -81.2(3) . . . . no
C3 Fe1 C5 C4 37.4(3) . . . . no
As1 Fe1 C5 C10 -29.2(5) . . . . no
As2 Fe1 C5 C10 26.6(4) . . . . no
As3 Fe1 C5 C10 77.4(5) . . . . no
As4 Fe1 C4 C3 -43.1(3) . . . . no
C1 Fe1 C4 C3 81.0(3) . . . . no
C3 Fe1 C5 C10 157.9(5) . . . . no
C2 Fe1 C5 C1 -37.6(3) . . . . no
C2 Fe1 C5 C10 -158.5(5) . . . . no
C1 Fe1 C4 C9 -159.6(5) . . . . no
C1 Fe1 C5 C10 -120.9(5) . . . . no
As4 Fe1 C4 C9 76.2(5) . . . . no
As5 Fe1 C5 C10 -81.7(5) . . . . no
C15 P1 C21 C22 45.9(4) . . . . no
Cu1 P1 C21 C22 171.1(3) . . . . no
C11 P1 C21 C22 -61.6(4) . . . . no
Cu1 P1 C21 C26 -8.7(4) . . . . no
C15 P1 C21 C26 -133.9(3) . . . . no
Cu1 P1 C15 C16 106.2(4) . . . . no
C11 P1 C21 C26 118.6(3) . . . . no
C21 P1 C11 P2 -84.3(2) . . . . no
C21 P1 C15 C20 60.9(3) . . . . no
Cu1 P1 C11 P2 49.6(2) . . . . no
C11 P1 C15 C20 168.4(3) . . . . no
C11 P1 C15 C16 -14.4(4) . . . . no
C15 P1 C11 P2 170.5(2) . . . . no
C21 P1 C15 C16 -121.8(4) . . . . no
Cu1 P1 C15 C20 -71.0(3) . . . . no
C12 P2 C27 C28 -49.0(4) . . . . no
Cu2 P2 C12 P3 48.9(2) . . . . no
C27 P2 C12 P3 -80.9(2) . . . . no
C11 P2 C27 C28 54.3(4) . . . . no
Cu2 P2 C11 P1 -57.4(3) . . . . no
Cu2 P2 C27 C28 -177.2(3) . . . . no
C11 P2 C12 P3 172.2(2) . . . . no
C27 P2 C11 P1 71.9(3) . . . . no
Cu2 P2 C27 C32 5.1(4) . . . . no
C11 P2 C27 C32 -123.4(3) . . . . no
C12 P2 C11 P1 -179.6(2) . . . . no
C12 P2 C27 C32 133.3(3) . . . . no
C33 P3 C12 P2 81.1(2) . . . . no
Cu3 P3 C12 P2 -46.9(2) . . . . no
C12 P3 C33 C38 -112.0(3) . . . . no
C39 P3 C12 P2 -171.9(2) . . . . no
C39 P3 C33 C38 141.5(3) . . . . no
Cu3 P3 C33 C38 12.8(4) . . . . no
Cu3 P3 C39 C40 -89.6(4) . . . . no
C33 P3 C39 C44 -44.2(4) . . . . no
C12 P3 C39 C40 33.7(4) . . . . no
C12 P3 C39 C44 -150.8(4) . . . . no
C39 P3 C33 C34 -41.3(4) . . . . no
C12 P3 C33 C34 65.2(4) . . . . no
Cu3 P3 C39 C44 85.8(4) . . . . no
C33 P3 C39 C40 140.4(4) . . . . no
Cu3 P3 C33 C34 -169.9(3) . . . . no
C45 P4 C13 P5 166.7(2) . . . . no
C51 P4 C45 C50 79.9(4) . . . . no
C45 P4 C51 C56 -156.3(3) . . . . no
C51 P4 C13 P5 -86.2(2) . . . . no
C13 P4 C45 C50 -173.1(3) . . . . no
Cu3 P4 C45 C46 130.0(4) . . . . no
C13 P4 C45 C46 7.1(4) . . . . no
Cu3 P4 C13 P5 42.2(2) . . . . no
Cu3 P4 C51 C56 -28.9(4) . . . . no
C13 P4 C51 C56 95.3(3) . . . . no
C13 P4 C51 C52 -81.9(4) . . . . no
Cu3 P4 C45 C50 -50.2(4) . . . . no
Cu3 P4 C51 C52 154.0(3) . . . . no
C45 P4 C51 C52 26.5(4) . . . . no
C51 P4 C45 C46 -100.0(4) . . . . no
C13 P5 C14 P6 176.4(2) . . . . no
C14 P5 C13 P4 -171.0(2) . . . . no
C57 P5 C13 P4 82.4(2) . . . . no
Cu2 P5 C14 P6 52.2(2) . . . . no
C13 P5 C57 C62 -126.8(3) . . . . no
C14 P5 C57 C62 131.1(3) . . . . no
C57 P5 C14 P6 -76.1(3) . . . . no
C14 P5 C57 C58 -47.9(4) . . . . no
Cu2 P5 C13 P4 -48.4(2) . . . . no
Cu2 P5 C57 C62 4.1(4) . . . . no
C13 P5 C57 C58 54.3(4) . . . . no
Cu2 P5 C57 C58 -174.9(3) . . . . no
C14 P6 C63 C64 80.1(4) . . . . no
C63 P6 C69 C70 -70.7(4) . . . . no
Cu1 P6 C63 C64 -153.6(4) . . . . no
Cu1 P6 C63 C68 26.3(4) . . . . no
C63 P6 C14 P5 84.5(3) . . . . no
C69 P6 C63 C68 154.7(3) . . . . no
C14 P6 C63 C68 -100.1(4) . . . . no
Cu1 P6 C69 C70 57.3(4) . . . . no
C14 P6 C69 C74 1.4(4) . . . . no
C69 P6 C14 P5 -169.4(2) . . . . no
Cu1 P6 C14 P5 -42.9(2) . . . . no
C63 P6 C69 C74 108.6(4) . . . . no
C14 P6 C69 C70 -177.9(3) . . . . no
C69 P6 C63 C64 -25.2(4) . . . . no
Cu1 P6 C69 C74 -123.4(4) . . . . no
C5 C1 C2 C7 175.6(5) . . . . no
C6 C1 C2 C7 1.2(8) . . . . no
Fe1 C1 C5 C4 -60.4(3) . . . . no
C6 C1 C2 C3 -174.1(4) . . . . no
Fe1 C1 C2 C7 -124.4(5) . . . . no
Fe1 C1 C2 C3 60.4(3) . . . . no
C6 C1 C2 Fe1 125.5(5) . . . . no
C5 C1 C2 C3 0.4(5) . . . . no
C2 C1 C5 C4 -0.5(5) . . . . no
C6 C1 C5 C4 173.8(4) . . . . no
C6 C1 C5 Fe1 -125.8(5) . . . . no
Fe1 C1 C5 C10 125.1(5) . . . . no
C2 C1 C5 Fe1 59.9(3) . . . . no
C6 C1 C5 C10 -0.7(8) . . . . no
C5 C1 C2 Fe1 -60.0(3) . . . . no
C2 C1 C5 C10 -175.1(5) . . . . no
C1 C2 C3 Fe1 -60.9(3) . . . . no
Fe1 C2 C3 C4 60.8(4) . . . . no
C1 C2 C3 C4 -0.1(6) . . . . no
C7 C2 C3 C4 -175.3(5) . . . . no
Fe1 C2 C3 C8 -123.3(5) . . . . no
C7 C2 C3 Fe1 123.9(5) . . . . no
C7 C2 C3 C8 0.6(9) . . . . no
C1 C2 C3 C8 175.8(5) . . . . no
Fe1 C3 C4 C5 60.3(3) . . . . no
Fe1 C3 C4 C9 -125.2(6) . . . . no
C8 C3 C4 Fe1 123.7(5) . . . . no
C8 C3 C4 C5 -176.1(5) . . . . no
C2 C3 C4 Fe1 -60.4(4) . . . . no
C2 C3 C4 C5 -0.2(6) . . . . no
C8 C3 C4 C9 -1.5(9) . . . . no
C2 C3 C4 C9 174.4(5) . . . . no
C3 C4 C5 C10 175.0(5) . . . . no
Fe1 C4 C5 C1 60.5(3) . . . . no
C3 C4 C5 C1 0.4(6) . . . . no
C9 C4 C5 C1 -174.0(5) . . . . no
C9 C4 C5 C10 0.6(9) . . . . no
Fe1 C4 C5 C10 -125.0(5) . . . . no
C3 C4 C5 Fe1 -60.1(4) . . . . no
C9 C4 C5 Fe1 125.5(6) . . . . no
C16 C15 C20 C19 1.9(7) . . . . no
P1 C15 C16 C17 -177.6(4) . . . . no
P1 C15 C20 C19 179.4(4) . . . . no
C20 C15 C16 C17 -0.4(7) . . . . no
C15 C16 C17 C18 -1.2(7) . . . . no
C16 C17 C18 C19 1.2(7) . . . . no
C17 C18 C19 C20 0.3(7) . . . . no
C18 C19 C20 C15 -1.9(7) . . . . no
C22 C21 C26 C25 0.2(6) . . . . no
P1 C21 C22 C23 178.9(3) . . . . no
C26 C21 C22 C23 -1.4(6) . . . . no
P1 C21 C26 C25 180.0(3) . . . . no
C21 C22 C23 C24 0.9(7) . . . . no
C22 C23 C24 C25 0.7(7) . . . . no
C23 C24 C25 C26 -1.9(7) . . . . no
C24 C25 C26 C21 1.5(7) . . . . no
C28 C27 C32 C31 -0.7(6) . . . . no
C32 C27 C28 C29 0.6(7) . . . . no
P2 C27 C32 C31 177.1(3) . . . . no
P2 C27 C28 C29 -177.0(4) . . . . no
C27 C28 C29 C30 -0.1(7) . . . . no
C28 C29 C30 C31 -0.4(7) . . . . no
C29 C30 C31 C32 0.3(7) . . . . no
C30 C31 C32 C27 0.2(7) . . . . no
P3 C33 C34 C35 -178.6(3) . . . . no
C34 C33 C38 C37 1.4(6) . . . . no
C38 C33 C34 C35 -1.4(6) . . . . no
P3 C33 C38 C37 178.7(3) . . . . no
C33 C34 C35 C36 1.2(7) . . . . no
C34 C35 C36 C37 -1.1(7) . . . . no
C35 C36 C37 C38 1.0(7) . . . . no
C36 C37 C38 C33 -1.2(7) . . . . no
P3 C39 C40 C41 177.4(4) . . . . no
C40 C39 C44 C43 -1.4(7) . . . . no
C44 C39 C40 C41 1.9(7) . . . . no
P3 C39 C44 C43 -176.9(4) . . . . no
C39 C40 C41 C42 0.5(8) . . . . no
C40 C41 C42 C43 -3.4(8) . . . . no
C41 C42 C43 C44 3.9(7) . . . . no
C42 C43 C44 C39 -1.5(7) . . . . no
C50 C45 C46 C47 -1.2(7) . . . . no
P4 C45 C50 C49 -178.4(4) . . . . no
P4 C45 C46 C47 178.6(4) . . . . no
C46 C45 C50 C49 1.4(7) . . . . no
C45 C46 C47 C48 0.6(9) . . . . no
C46 C47 C48 C49 -0.2(9) . . . . no
C47 C48 C49 C50 0.4(8) . . . . no
C48 C49 C50 C45 -1.0(8) . . . . no
P4 C51 C52 C53 177.2(4) . . . . no
P4 C51 C56 C55 -176.2(3) . . . . no
C52 C51 C56 C55 1.2(6) . . . . no
C56 C51 C52 C53 0.0(7) . . . . no
C51 C52 C53 C54 -0.6(8) . . . . no
C52 C53 C54 C55 0.1(8) . . . . no
C53 C54 C55 C56 1.1(7) . . . . no
C54 C55 C56 C51 -1.7(6) . . . . no
C62 C57 C58 C59 0.8(6) . . . . no
P5 C57 C58 C59 179.8(3) . . . . no
C58 C57 C62 C61 -1.4(6) . . . . no
P5 C57 C62 C61 179.7(3) . . . . no
C57 C58 C59 C60 0.9(7) . . . . no
C58 C59 C60 C61 -2.1(7) . . . . no
C59 C60 C61 C62 1.6(7) . . . . no
C60 C61 C62 C57 0.2(6) . . . . no
P6 C63 C64 C65 179.9(4) . . . . no
C64 C63 C68 C67 -0.8(7) . . . . no
C68 C63 C64 C65 0.0(7) . . . . no
P6 C63 C68 C67 179.3(3) . . . . no
C63 C64 C65 C66 0.3(8) . . . . no
C64 C65 C66 C67 0.2(9) . . . . no
C65 C66 C67 C68 -1.0(8) . . . . no
C66 C67 C68 C63 1.3(7) . . . . no
P6 C69 C70 C71 177.7(4) . . . . no
C74 C69 C70 C71 -1.7(7) . . . . no
P6 C69 C74 C73 -179.1(4) . . . . no
C70 C69 C74 C73 0.2(7) . . . . no
C69 C70 C71 C72 1.2(7) . . . . no
C70 C71 C72 C73 0.7(7) . . . . no
C71 C72 C73 C74 -2.2(8) . . . . no
C72 C73 C74 C69 1.8(8) . . . . 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
As1 Cl1 3.6706(10) . . no
As1 P6 3.8287(11) . . no
As2 C10 3.739(6) . . no
As2 C26 3.665(4) . . no
As3 C9 3.704(6) . . no
As3 C8 3.723(6) . . no
As3 P3 3.7821(12) . 4_555 no
As3 Cl2 3.5718(9) . 4_555 no
As4 C7 3.723(5) . . no
As4 Cl4 3.761(4) . 4_555 no
As4 C8 3.613(7) . . no
As5 C7 3.663(6) . . no
As5 C68 3.614(4) . . no
As2 H50 3.1500 . 4_555 no
As2 H44 3.2200 . 4_555 no
As3 H50 3.1400 . 4_555 no
As3 H8B 3.2000 . . no
As5 H7C 3.2300 . . no
As5 H65 3.2400 . 3_667 no
Fe1 H10B 3.4500 . . no
Fe1 H10C 3.4600 . . no
Cl1 As1 3.6706(10) . . no
Cl1 Cl2 3.5848(12) . . no
Cl1 P2 3.7281(14) . . no
Cl1 P5 3.7191(14) . . no
Cl2 C900 3.613(13) . . no
Cl2 Cl1 3.5848(12) . . no
Cl2 As3 3.5718(9) . 4_554 no
Cl4 C58 3.623(6) . 2_646 no
Cl4 As4 3.761(4) . 4_554 no
Cl5 C900 3.559(13) . . no
Cl5 C61 3.592(5) . . no
Cl1 H10B 2.8200 . . no
Cl1 H32 2.9100 . . no
Cl1 H62 3.0200 . . no
Cl1 H68 3.1100 . . no
Cl1 H6B 2.7400 . . no
Cl2 H56 3.0700 . . no
Cl2 H90B 2.9000 . . no
Cl2 H90C 2.8600 . . no
Cl2 H62 3.0600 . . no
Cl2 H38 2.9900 . . no
Cl4 H58 2.8500 . 2_646 no
Cl5 H61 2.9000 . . no
Cl5 H22 2.9600 . 1_655 no
Cl5 H62 3.1200 . . no
Cl5 H90A 2.7400 . . no
Cl6 H28 2.8600 . 1_655 no
Cl6 H8C 2.8100 . 4_554 no
Cl6 H90A 2.9700 . . no
P1 P6 3.7389(14) . . no
P2 Cl1 3.7281(14) . . no
P3 As3 3.7821(12) . 4_554 no
P5 Cl1 3.7191(14) . . no
P6 P1 3.7389(14) . . no
P6 As1 3.8287(11) . . no
F1 C13 3.179(5) . . no
F1 C14 3.280(5) . . no
F1 C12 3.263(5) . . no
F2 C54 3.313(6) . 1_455 no
F4 C901 3.244(9) . 1_455 no
F1 H13A 2.2800 . . no
F1 H11A 2.5600 . . no
F1 H12A 2.3600 . . no
F1 H14B 2.4100 . . no
F2 H54 2.6600 . 1_455 no
F2 H55 2.7900 . 1_455 no
F3 H30 2.7900 . 2_556 no
F3 H60 2.6700 . 1_455 no
F4 H90D 2.2800 . 1_455 no
F4 H55 2.5400 . 1_455 no
F4 H12A 2.8500 . . no
F4 H11A 2.7200 . . no
C1 As5 3.538(5) . . no
C1 As1 3.554(4) . . no
C1 C3 2.309(7) . . no
C1 C4 2.317(7) . . no
C1 C7 2.599(7) . . no
C1 C10 2.600(7) . . no
C2 As5 3.464(5) . . no
C2 C4 2.311(7) . . no
C2 As4 3.481(5) . . no
C2 C8 2.612(8) . . no
C2 C6 2.592(6) . . no
C2 C5 2.308(7) . . no
C3 C1 2.309(7) . . no
C3 C5 2.299(7) . . no
C3 C7 2.612(8) . . no
C3 As3 3.487(5) . . no
C3 As4 3.436(5) . . no
C3 C9 2.566(8) . . no
C4 C1 2.317(7) . . no
C4 C10 2.594(7) . . no
C4 C2 2.311(7) . . no
C4 As3 3.474(5) . . no
C4 As2 3.517(5) . . no
C4 C8 2.609(7) . . no
C5 C6 2.616(7) . . no
C5 C3 2.299(7) . . no
C5 As2 3.500(5) . . no
C5 C9 2.599(7) . . no
C5 C2 2.308(7) . . no
C5 As1 3.590(5) . . no
C8 C55 3.544(8) . 4_555 no
C10 As2 3.739(6) . . no
C12 F1 3.263(5) . . no
C13 F1 3.179(5) . . no
C14 F1 3.280(5) . . no
C17 C72 3.523(7) . . no
C18 C71 3.440(7) . . no
C19 C71 3.575(7) . . no
C20 C70 3.573(6) . . no
C20 C22 3.535(6) . . no
C21 C28 3.530(6) . . no
C21 C27 3.411(5) . . no
C22 C20 3.535(6) . . no
C22 C28 3.597(7) . . no
C26 C32 3.481(6) . . no
C26 As2 3.665(4) . . no
C26 C27 3.568(6) . . no
C27 C26 3.568(6) . . no
C27 C21 3.411(5) . . no
C27 C38 3.590(6) . . no
C27 C33 3.499(5) . . no
C28 C21 3.530(6) . . no
C28 C22 3.597(7) . . no
C30 C59 3.533(7) . 2_646 no
C31 C59 3.525(7) . 2_646 no
C32 C26 3.481(6) . . no
C33 C27 3.499(5) . . no
C34 C44 3.309(6) . . no
C38 C27 3.590(6) . . no
C44 C34 3.309(6) . . no
C54 F2 3.313(6) . 1_655 no
C55 C8 3.544(8) . 4_554 no
C56 C62 3.317(6) . . no
C56 C57 3.346(5) . . no
C57 C68 3.363(6) . . no
C57 C56 3.346(5) . . no
C57 C63 3.534(6) . . no
C58 C63 3.576(6) . . no
C58 C68 3.591(6) . . no
C58 Cl4 3.623(6) . 2_656 no
C59 C30 3.533(7) . 2_656 no
C59 C31 3.525(7) . 2_656 no
C61 Cl5 3.592(5) . . no
C62 C56 3.317(6) . . no
C62 C68 3.432(6) . . no
C63 C58 3.576(6) . . no
C63 C57 3.534(6) . . no
C64 C70 3.505(7) . . no
C68 As5 3.614(4) . . no
C68 C57 3.363(6) . . no
C68 C58 3.591(6) . . no
C68 C62 3.432(6) . . no
C70 C20 3.573(6) . . no
C70 C64 3.505(7) . . no
C71 C19 3.575(7) . . no
C71 C18 3.440(7) . . no
C72 C17 3.523(7) . . no
C6 H10B 2.9200 . . no
C6 H7C 2.8700 . . no
C7 H8C 2.8300 . . no
C7 H6A 2.8900 . . no
C7 H34 3.0700 . 4_655 no
C8 H7B 2.8700 . . no
C8 H9B 2.8200 . . no
C9 H8B 2.9400 . . no
C9 H10C 2.8800 . . no
C10 H6B 2.8800 . . no
C10 H9A 2.9100 . . no
C11 H16 2.7300 . . no
C12 H40 2.7400 . . no
C12 H28 3.0400 . . no
C13 H46 2.7100 . . no
C14 H74 2.5400 . . no
C14 H58 2.9900 . . no
C15 H22 2.8500 . . no
C16 H11A 2.8600 . . no
C17 H67 3.0500 . 1_455 no
C18 H67 3.0700 . 1_455 no
C20 H43 3.0400 . 4_555 no
C21 H20 2.9900 . . no
C22 H11B 2.9500 . . no
C24 H47 3.0500 . 2_546 no
C25 H54 3.0700 . 2_646 no
C28 H12B 2.9000 . . no
C28 H11B 2.9600 . . no
C30 H59 3.0100 . 2_646 no
C31 H59 2.8800 . 2_646 no
C33 H44 2.8200 . . no
C34 H12B 2.9700 . . no
C34 H19 3.0200 . 4_554 no
C34 H44 3.0300 . . no
C35 H19 3.0300 . 4_554 no
C35 H73 2.9300 . 2_546 no
C36 H73 3.0000 . 2_546 no
C39 H34 2.8600 . . no
C40 H12A 2.7600 . . no
C41 H8A 2.8200 . 4_454 no
C41 H48 3.0700 . 3_566 no
C44 H34 3.0500 . . no
C45 H52 2.6900 . . no
C46 H52 3.0100 . . no
C46 H13A 2.8900 . . no
C51 H9B 3.0800 . 4_554 no
C53 H25 2.9400 . 2_656 no
C54 H25 3.0100 . 2_656 no
C55 H8B 2.9300 . 4_554 no
C56 H9B 3.0900 . 4_554 no
C56 H8B 2.7400 . 4_554 no
C58 H13B 2.9200 . . no
C58 H14A 2.8500 . . no
C59 H31 3.0900 . 2_656 no
C60 H30 3.0600 . 2_656 no
C60 H17 3.0000 . 1_655 no
C61 H17 3.0100 . 1_655 no
C62 H68 3.0800 . . no
C62 H56 2.9400 . . no
C69 H64 2.6900 . . no
C71 H66 2.9200 . 3_667 no
C73 H35 2.9700 . 2_556 no
C74 H14A 3.0100 . . no
C74 H14B 2.7200 . . no
C900 Cl2 3.613(13) . . no
C900 Cl5 3.559(13) . . no
C901 F4 3.244(9) . 1_655 no
H6A C7 2.8900 . . no
H6A H7C 2.3400 . . no
H6B Cl1 2.7400 . . no
H6B H10B 2.3400 . . no
H6B C10 2.8800 . . no
H7A H34 2.5200 . 4_655 no
H7B C8 2.8700 . . no
H7B H8C 2.2600 . . no
H7C C6 2.8700 . . no
H7C H6A 2.3400 . . no
H7C As5 3.2300 . . no
H8A C41 2.8200 . 4_655 no
H8B H56 2.5200 . 4_555 no
H8B C9 2.9400 . . no
H8B H9B 2.3400 . . no
H8B As3 3.2000 . . no
H8B C56 2.7400 . 4_555 no
H8B C55 2.9300 . 4_555 no
H8C Cl6 2.8100 . 4_555 no
H8C C7 2.8300 . . no
H8C H7B 2.2600 . . no
H9A C10 2.9100 . . no
H9A H10C 2.3500 . . no
H9B C51 3.0800 . 4_555 no
H9B H8B 2.3400 . . no
H9B C8 2.8200 . . no
H9B C56 3.0900 . 4_555 no
H10B Fe1 3.4500 . . no
H10B C6 2.9200 . . no
H10B H6B 2.3400 . . no
H10B Cl1 2.8200 . . no
H10C C9 2.8800 . . no
H10C Fe1 3.4600 . . no
H10C H53 2.5700 . 2_646 no
H10C H9A 2.3500 . . no
H11A C16 2.8600 . . no
H11A H16 2.2300 . . no
H11A H12A 2.5900 . . no
H11A F4 2.7200 . . no
H11A F1 2.5600 . . no
H11B H28 2.5300 . . no
H11B C28 2.9600 . . no
H11B C22 2.9500 . . no
H12A H40 2.1200 . . no
H12A F1 2.3600 . . no
H12A H11A 2.5900 . . no
H12A C40 2.7600 . . no
H12A F4 2.8500 . . no
H12B C28 2.9000 . . no
H12B C34 2.9700 . . no
H12B H28 2.4000 . . no
H13A F1 2.2800 . . no
H13A H14B 2.5000 . . no
H13A H46 2.3400 . . no
H13A C46 2.8900 . . no
H13B C58 2.9200 . . no
H13B H46 2.5900 . . no
H13B H58 2.4900 . . no
H14A H58 2.3500 . . no
H14A H74 2.4600 . . no
H14A C58 2.8500 . . no
H14A C74 3.0100 . . no
H14B F1 2.4100 . . no
H14B C74 2.7200 . . no
H14B H74 2.1000 . . no
H14B H13A 2.5000 . . no
H16 C11 2.7300 . . no
H16 H11A 2.2300 . . no
H17 C60 3.0000 . 1_455 no
H17 C61 3.0100 . 1_455 no
H17 H67 2.5100 . 1_455 no
H18 H67 2.5600 . 1_455 no
H19 C35 3.0300 . 4_555 no
H19 C34 3.0200 . 4_555 no
H20 C21 2.9900 . . no
H22 C15 2.8500 . . no
H22 Cl5 2.9600 . 1_455 no
H24 H47 2.5000 . 2_546 no
H25 C53 2.9400 . 2_646 no
H25 H54 2.4700 . 2_646 no
H25 H53 2.3100 . 2_646 no
H25 C54 3.0100 . 2_646 no
H28 H12B 2.4000 . . no
H28 Cl6 2.8600 . 1_455 no
H28 H11B 2.5300 . . no
H28 C12 3.0400 . . no
H30 C60 3.0600 . 2_646 no
H30 F3 2.7900 . 2_546 no
H31 H59 2.5600 . 2_646 no
H31 C59 3.0900 . 2_646 no
H32 Cl1 2.9100 . . no
H32 H90B 2.5400 . . no
H34 C44 3.0500 . . no
H34 H7A 2.5200 . 4_454 no
H34 C39 2.8600 . . no
H34 C7 3.0700 . 4_454 no
H35 C73 2.9700 . 2_546 no
H35 H73 2.4500 . 2_546 no
H36 H73 2.5700 . 2_546 no
H38 Cl2 2.9900 . . no
H40 C12 2.7400 . . no
H40 H12A 2.1200 . . no
H41 H48 2.5400 . 3_566 no
H42 H47 2.6000 . 3_566 no
H43 C20 3.0400 . 4_554 no
H44 As2 3.2200 . 4_554 no
H44 C34 3.0300 . . no
H44 C33 2.8200 . . no
H46 C13 2.7100 . . no
H46 H13B 2.5900 . . no
H46 H13A 2.3400 . . no
H47 H24 2.5000 . 2_556 no
H47 H42 2.6000 . 3_566 no
H47 C24 3.0500 . 2_556 no
H48 C41 3.0700 . 3_566 no
H48 H41 2.5400 . 3_566 no
H50 As2 3.1500 . 4_554 no
H50 As3 3.1400 . 4_554 no
H52 C46 3.0100 . . no
H52 C45 2.6900 . . no
H53 H10C 2.5700 . 2_656 no
H53 H25 2.3100 . 2_656 no
H54 H25 2.4600 . 2_656 no
H54 F2 2.6600 . 1_655 no
H54 C25 3.0700 . 2_656 no
H55 F4 2.5400 . 1_655 no
H55 F2 2.7900 . 1_655 no
H56 Cl2 3.0700 . . no
H56 H8B 2.5200 . 4_554 no
H56 C62 2.9400 . . no
H58 H14A 2.3500 . . no
H58 H13B 2.4900 . . no
H58 Cl4 2.8500 . 2_656 no
H58 C14 2.9900 . . no
H59 C30 3.0100 . 2_656 no
H59 H31 2.5600 . 2_656 no
H59 C31 2.8800 . 2_656 no
H60 F3 2.6700 . 1_655 no
H61 Cl5 2.9000 . . no
H62 Cl2 3.0600 . . no
H62 Cl1 3.0200 . . no
H62 Cl5 3.1200 . . no
H64 C69 2.6900 . . no
H65 As5 3.2400 . 3_667 no
H66 H71 2.4900 . 3_667 no
H66 C71 2.9200 . 3_667 no
H67 H17 2.5100 . 1_655 no
H67 H18 2.5600 . 1_655 no
H67 C18 3.0700 . 1_655 no
H67 C17 3.0500 . 1_655 no
H68 Cl1 3.1100 . . no
H68 C62 3.0800 . . no
H71 H66 2.4900 . 3_667 no
H73 C35 2.9300 . 2_556 no
H73 C36 3.0000 . 2_556 no
H73 H36 2.5700 . 2_556 no
H73 H35 2.4500 . 2_556 no
H74 H14A 2.4600 . . no
H74 H14B 2.1000 . . no
H74 C14 2.5400 . . no
H90A Cl6 2.9700 . . no
H90A Cl5 2.7400 . . no
H90B Cl2 2.9000 . . no
H90B H32 2.5400 . . no
H90C Cl2 2.8600 . . no
H90D F4 2.2800 . 1_655 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)
#
C6 H6B Cl1 0.9600 2.7400 3.693(5) 172.00 . yes
C8 H8C Cl6 0.9600 2.8100 3.698(7) 153.00 4_555 yes
C10 H10B Cl1 0.9600 2.8200 3.782(5) 178.00 . yes
C12 H12A F1 0.9700 2.3600 3.263(5) 154.00 . yes
C13 H13A F1 0.9700 2.2800 3.179(5) 153.00 . yes
C14 H14B F1 0.9700 2.4100 3.280(5) 149.00 . yes
C55 H55 F4 0.9300 2.5400 3.452(6) 165.00 1_655 yes
C900 H90A Cl5 0.9700 2.7400 3.559(13) 142.00 . yes
C901 H90D F4 0.9700 2.2800 3.244(9) 175.00 1_655 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_1
_database_code_depnum_ccdc_archive 'CCDC 1038421'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H64 Cl2 Cu3 N2 P6, B F4'
_chemical_formula_structural     ?
_chemical_formula_sum            'C68 H64 B Cl2 Cu3 F4 N2 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1443.39
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 0.0033 0.0016 '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                   12.7414(4)
_cell_length_b                   13.4211(4)
_cell_length_c                   21.4040(7)
_cell_angle_alpha                85.562(3)
_cell_angle_beta                 72.949(3)
_cell_angle_gamma                79.079(3)
_cell_volume                     3435.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5340
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.38
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    1.190
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7456

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 18.4

# number of measured reflections (redundant set)
_diffrn_reflns_number            15299
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15299
# number of observed reflections (> n sig(I))
_reflns_number_gt                10562
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_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)+(0.0771P)²]         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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         15299
_refine_ls_number_parameters     807
_refine_ls_number_restraints     266
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.128

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

# 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 0.36042(4) 0.49881(4) 0.81934(2) 1.000 0.0315(2) . .
Cu2 Cu Uani 0.59928(3) 0.35264(3) 0.76650(2) 1.000 0.0203(1) . .
Cu3 Cu Uani 0.80278(4) 0.16047(4) 0.70656(2) 1.000 0.0283(1) . .
Cl1 Cl Uani 0.53969(7) 0.51686(7) 0.81791(4) 1.000 0.0239(3) . .
Cl2 Cl Uani 0.79608(7) 0.31869(7) 0.75009(4) 1.000 0.0276(3) . .
P1 P Uani 0.29311(7) 0.37135(7) 0.88283(4) 1.000 0.0173(3) . .
P2 P Uani 0.52535(7) 0.23805(7) 0.84055(4) 1.000 0.0169(2) . .
P3 P Uani 0.71630(8) 0.05895(7) 0.78550(4) 1.000 0.0216(3) . .
P4 P Uani 0.75183(8) 0.18410(7) 0.61386(4) 1.000 0.0245(3) . .
P5 P Uani 0.57169(7) 0.37063(7) 0.66723(4) 1.000 0.0181(3) . .
P6 P Uani 0.34275(8) 0.51002(7) 0.71757(4) 1.000 0.0205(3) . .
N1 N Uani 0.2547(3) 0.6256(3) 0.87390(18) 1.000 0.0466(14) . .
N2 N Uani 0.9696(3) 0.0959(3) 0.67796(18) 1.000 0.0418(12) . .
C1 C Uani 0.1847(4) 0.6838(4) 0.9061(2) 1.000 0.0502(17) . .
C2 C Uani 0.1011(5) 0.7545(5) 0.9452(3) 1.000 0.104(3) . .
C3 C Uani 1.0515(4) 0.0426(4) 0.6579(2) 1.000 0.0448(16) . .
C4 C Uani 1.1527(4) -0.0297(4) 0.6325(3) 1.000 0.073(2) . .
C5 C Uani 0.3741(3) 0.2447(3) 0.85938(16) 1.000 0.0200(10) . .
C6 C Uani 0.5666(3) 0.1030(3) 0.81864(16) 1.000 0.0205(10) . .
C7 C Uani 0.6107(3) 0.2525(3) 0.62129(16) 1.000 0.0240(11) . .
C8 C Uani 0.4250(3) 0.4032(3) 0.66682(16) 1.000 0.0211(10) . .
C9 C Uani 0.1534(3) 0.3604(3) 0.88140(15) 1.000 0.0207(10) . .
C10 C Uani 0.1349(3) 0.3003(3) 0.83729(18) 1.000 0.0289(11) . .
C11 C Uani 0.0278(3) 0.3031(3) 0.83263(19) 1.000 0.0335(12) . .
C12 C Uani -0.0619(3) 0.3652(3) 0.87188(18) 1.000 0.0339(14) . .
C13 C Uani -0.0444(3) 0.4247(3) 0.91604(18) 1.000 0.0328(14) . .
C14 C Uani 0.0627(3) 0.4238(3) 0.92013(18) 1.000 0.0299(11) . .
C15 C Uani 0.2817(3) 0.3741(3) 0.96958(16) 1.000 0.0194(10) . .
C16 C Uani 0.2176(3) 0.3158(3) 1.01620(17) 1.000 0.0278(11) . .
C17 C Uani 0.2169(4) 0.3175(3) 1.08117(17) 1.000 0.0362(13) . .
C18 C Uani 0.2806(3) 0.3766(3) 1.09908(17) 1.000 0.0349(13) . .
C19 C Uani 0.3452(3) 0.4334(3) 1.05308(18) 1.000 0.0327(12) . .
C20 C Uani 0.3457(3) 0.4332(3) 0.98832(17) 1.000 0.0240(11) . .
C21 C Uani 0.5515(3) 0.2372(3) 0.92020(16) 1.000 0.0200(10) . .
C22 C Uani 0.5044(3) 0.1767(3) 0.97254(18) 1.000 0.0339(12) . .
C23 C Uani 0.5266(4) 0.1808(4) 1.03187(19) 1.000 0.0427(16) . .
C24 C Uani 0.5949(4) 0.2437(3) 1.03956(19) 1.000 0.0385(15) . .
C25 C Uani 0.6428(3) 0.3025(3) 0.98732(18) 1.000 0.0340(12) . .
C26 C Uani 0.6212(3) 0.2996(3) 0.92814(17) 1.000 0.0245(11) . .
C27 C Uani 0.7689(3) 0.0393(3) 0.85706(17) 1.000 0.0223(10) . .
C28 C Uani 0.7366(4) -0.0304(3) 0.90697(19) 1.000 0.0393(16) . .
C29 C Uani 0.7785(4) -0.0411(4) 0.9604(2) 1.000 0.0463(16) . .
C30 C Uani 0.8542(4) 0.0155(3) 0.9644(2) 1.000 0.0404(16) . .
C31 C Uani 0.8878(4) 0.0840(4) 0.9148(2) 1.000 0.0547(19) . .
C32 C Uani 0.8453(4) 0.0964(3) 0.8616(2) 1.000 0.0408(14) . .
C33 C Uani 0.7139(3) -0.0723(2) 0.76234(18) 0.740 0.0220(17) . G
C34 C Uani 0.6274(3) -0.1252(3) 0.79113(18) 0.740 0.0245(17) . G
C35 C Uani 0.6355(3) -0.2247(3) 0.77384(18) 0.740 0.0303(17) . G
C36 C Uani 0.7303(4) -0.2713(2) 0.72774(19) 0.740 0.0337(19) . G
C37 C Uani 0.8169(3) -0.2183(3) 0.69895(18) 0.740 0.0420(19) . G
C38 C Uani 0.8087(3) -0.1188(3) 0.71624(18) 0.740 0.0329(17) . G
C45 C Uani 0.8388(13) 0.2520(10) 0.5480(7) 0.530 0.036(6) . G
C46 C Uani 0.8962(12) 0.3201(10) 0.5639(5) 0.530 0.032(3) . G
C47 C Uani 0.9572(10) 0.3781(9) 0.5150(7) 0.530 0.043(3) . G
C48 C Uani 0.9608(13) 0.3680(10) 0.4502(6) 0.530 0.047(4) . G
C49 C Uani 0.9034(14) 0.2999(10) 0.4343(6) 0.530 0.052(4) . G
C50 C Uani 0.8424(12) 0.2419(9) 0.4832(7) 0.530 0.038(3) . G
C51 C Uani 0.6383(4) 0.4611(3) 0.60696(19) 0.610 0.032(3) . G
C52 C Uani 0.6709(4) 0.5411(4) 0.62980(16) 0.610 0.0252(19) . G
C53 C Uani 0.7107(4) 0.6174(3) 0.5868(2) 0.610 0.0322(19) . G
C54 C Uani 0.7179(5) 0.6138(3) 0.5209(2) 0.610 0.036(3) . G
C55 C Uani 0.6853(4) 0.5339(4) 0.49805(16) 0.610 0.0291(19) . G
C56 C Uani 0.6455(4) 0.4575(3) 0.5411(2) 0.610 0.0223(17) . G
C63 C Uani 0.2040(3) 0.4997(5) 0.7104(3) 0.560 0.023(2) . G
C64 C Uani 0.1825(4) 0.4299(5) 0.6731(3) 0.560 0.026(2) . G
C65 C Uani 0.0734(5) 0.4269(4) 0.6746(3) 0.560 0.033(2) . G
C66 C Uani -0.0143(3) 0.4937(4) 0.7134(3) 0.560 0.026(2) . G
C67 C Uani 0.0072(4) 0.5635(4) 0.7507(3) 0.560 0.032(2) . G
C68 C Uani 0.1164(5) 0.5665(5) 0.7492(3) 0.560 0.029(2) . G
C139 C Uani 0.7499(4) 0.0691(3) 0.5709(2) 0.770 0.0317(19) . G
C140 C Uani 0.6596(3) 0.0498(3) 0.5527(2) 0.770 0.044(2) . G
C141 C Uani 0.6685(4) -0.0391(3) 0.5207(2) 0.770 0.068(3) . G
C142 C Uani 0.7677(4) -0.1086(3) 0.5070(2) 0.770 0.075(3) . G
C143 C Uani 0.8580(4) -0.0893(3) 0.5251(3) 0.770 0.071(3) . G
C144 C Uani 0.8491(4) -0.0005(3) 0.5571(2) 0.770 0.050(3) . G
C157 C Uani 0.3796(4) 0.6243(3) 0.6719(2) 0.570 0.018(5) . G
C158 C Uani 0.3915(4) 0.7015(4) 0.70772(18) 0.570 0.0322(19) . G
C159 C Uani 0.4182(5) 0.7920(3) 0.6766(2) 0.570 0.039(2) . G
C160 C Uani 0.4329(5) 0.8053(3) 0.6097(3) 0.570 0.037(2) . G
C161 C Uani 0.4210(5) 0.7282(4) 0.57395(18) 0.570 0.034(2) . G
C162 C Uani 0.3944(4) 0.6377(3) 0.6050(2) 0.570 0.029(2) . G
C163 C Uiso 0.2000(5) 0.5171(7) 0.7153(5) 0.440 0.019(3) . G
C39 C Uiso 0.7751(11) 0.0621(8) 0.5827(7) 0.230 0.018(4) . G
C40 C Uiso 0.6844(9) 0.0184(9) 0.5830(6) 0.230 0.026(4) . G
C41 C Uiso 0.7014(9) -0.0791(9) 0.5599(7) 0.230 0.049(5) . G
C42 C Uiso 0.8091(11) -0.1329(8) 0.5366(7) 0.230 0.042(5) . G
C43 C Uiso 0.8998(8) -0.0892(11) 0.5363(7) 0.230 0.040(5) . G
C44 C Uiso 0.8828(9) 0.0083(11) 0.5594(8) 0.230 0.031(5) . G
C57 C Uiso 0.3813(6) 0.6253(4) 0.6696(3) 0.430 0.024(11) . G
C58 C Uiso 0.4519(6) 0.6768(5) 0.6881(3) 0.430 0.032(2) . G
C59 C Uiso 0.4846(6) 0.7626(5) 0.6527(3) 0.430 0.042(3) . G
C60 C Uiso 0.4467(7) 0.7968(5) 0.5989(4) 0.430 0.041(4) . G
C61 C Uiso 0.3761(6) 0.7452(6) 0.5804(3) 0.430 0.036(3) . G
C62 C Uiso 0.3434(5) 0.6595(5) 0.6157(3) 0.430 0.027(2) . G
C133 C Uiso 0.7363(13) -0.0652(9) 0.7637(7) 0.260 0.019(4) . G
C134 C Uiso 0.6470(10) -0.1139(12) 0.7688(6) 0.260 0.035(5) . G
C135 C Uiso 0.6663(11) -0.2129(12) 0.7478(8) 0.260 0.063(7) . G
C136 C Uiso 0.7749(13) -0.2632(9) 0.7217(8) 0.260 0.045(6) . G
C137 C Uiso 0.8642(10) -0.2145(11) 0.7167(7) 0.260 0.059(6) . G
C138 C Uiso 0.8449(11) -0.1155(11) 0.7377(7) 0.260 0.057(6) . G
C145 C Uani 0.8393(11) 0.2565(10) 0.5497(7) 0.470 0.019(5) . G
C146 C Uani 0.9171(11) 0.3012(10) 0.5663(5) 0.470 0.019(3) . G
C147 C Uani 0.9843(9) 0.3579(9) 0.5198(7) 0.470 0.030(3) . G
C148 C Uani 0.9738(12) 0.3698(11) 0.4567(6) 0.470 0.049(5) . G
C149 C Uani 0.8961(13) 0.3251(11) 0.4401(6) 0.470 0.038(4) . G
C150 C Uani 0.8288(11) 0.2685(9) 0.4866(7) 0.470 0.034(4) . G
C151 C Uiso 0.6342(6) 0.4649(5) 0.6105(3) 0.390 0.005(4) . G
C152 C Uiso 0.7127(6) 0.5097(6) 0.6262(3) 0.390 0.028(3) . G
C153 C Uiso 0.7624(6) 0.5829(6) 0.5845(4) 0.390 0.033(3) . G
C154 C Uiso 0.7335(7) 0.6114(5) 0.5271(4) 0.390 0.037(4) . G
C155 C Uiso 0.6549(7) 0.5666(6) 0.5114(3) 0.390 0.033(3) . G
C156 C Uiso 0.6053(5) 0.4934(5) 0.5531(3) 0.390 0.021(2) . G
C166 C Uiso -0.0231(6) 0.5254(6) 0.7231(4) 0.440 0.034(3) . G
C164 C Uiso 0.1677(7) 0.4395(6) 0.6899(4) 0.440 0.026(3) . G
C165 C Uiso 0.0562(7) 0.4437(5) 0.6938(4) 0.440 0.026(2) . G
C167 C Uiso 0.0092(6) 0.6030(5) 0.7485(4) 0.440 0.037(3) . G
C168 C Uiso 0.1208(7) 0.5988(6) 0.7447(4) 0.440 0.028(3) . G
F1 F Uani 0.3814(3) 0.0434(2) 0.64552(16) 1.000 0.0736(13) . .
F2 F Uani 0.3725(3) 0.2045(3) 0.60948(15) 1.000 0.0754(14) . .
F3 F Uani 0.2277(3) 0.1579(3) 0.6875(2) 1.000 0.1002(16) . .
F4 F Uani 0.3849(2) 0.1659(2) 0.71145(12) 1.000 0.0589(10) . .
B1 B Uani 0.3425(5) 0.1406(4) 0.6653(3) 1.000 0.0507(19) . .
H2A H Uiso 0.08430 0.73050 0.98980 1.000 0.1570 calc R
H37 H Uiso 0.88020 -0.24950 0.66810 0.740 0.0510 calc .
H38 H Uiso 0.86660 -0.08340 0.69700 0.740 0.0400 calc .
H46 H Uiso 0.89380 0.32690 0.60720 0.530 0.0380 calc .
H47 H Uiso 0.99560 0.42360 0.52560 0.530 0.0510 calc .
H48 H Uiso 1.00170 0.40680 0.41740 0.530 0.0570 calc .
H49 H Uiso 0.90580 0.29310 0.39100 0.530 0.0630 calc .
H50 H Uiso 0.80400 0.19640 0.47260 0.530 0.0460 calc .
H52 H Uiso 0.66610 0.54350 0.67390 0.610 0.0300 calc .
H53 H Uiso 0.73250 0.67090 0.60200 0.610 0.0390 calc .
H54 H Uiso 0.74450 0.66490 0.49210 0.610 0.0430 calc .
H55 H Uiso 0.69010 0.53150 0.45400 0.610 0.0350 calc .
H56 H Uiso 0.62370 0.40400 0.52580 0.610 0.0270 calc .
H64 H Uiso 0.24110 0.38520 0.64720 0.560 0.0310 calc .
H65 H Uiso 0.05890 0.38020 0.64960 0.560 0.0390 calc .
H66 H Uiso -0.08730 0.49170 0.71440 0.560 0.0310 calc .
H67 H Uiso -0.05140 0.60820 0.77660 0.560 0.0390 calc .
H68 H Uiso 0.13080 0.61320 0.77410 0.560 0.0340 calc .
H140 H Uiso 0.59330 0.09630 0.56190 0.770 0.0530 calc .
H141 H Uiso 0.60810 -0.05200 0.50860 0.770 0.0820 calc .
H142 H Uiso 0.77360 -0.16810 0.48560 0.770 0.0900 calc .
H143 H Uiso 0.92430 -0.13590 0.51590 0.770 0.0850 calc .
H144 H Uiso 0.90950 0.01240 0.56920 0.770 0.0600 calc .
H158 H Uiso 0.38160 0.69250 0.75250 0.570 0.0390 calc .
H159 H Uiso 0.42610 0.84360 0.70060 0.570 0.0470 calc .
H160 H Uiso 0.45070 0.86590 0.58890 0.570 0.0440 calc .
H161 H Uiso 0.43090 0.73710 0.52920 0.570 0.0410 calc .
H162 H Uiso 0.38640 0.58610 0.58110 0.570 0.0340 calc .
H2B H Uiso 0.03530 0.76330 0.93070 1.000 0.1570 calc R
H2C H Uiso 0.12620 0.81830 0.94180 1.000 0.1570 calc R
H4A H Uiso 1.15790 -0.08440 0.66380 1.000 0.1090 calc R
H4B H Uiso 1.21610 0.00340 0.62450 1.000 0.1090 calc R
H4C H Uiso 1.15140 -0.05620 0.59240 1.000 0.1090 calc R
H5A H Uiso 0.35070 0.19680 0.89480 1.000 0.0240 calc R
H5B H Uiso 0.35740 0.22420 0.82140 1.000 0.0240 calc R
H6A H Uiso 0.53920 0.06220 0.85730 1.000 0.0250 calc R
H6B H Uiso 0.53000 0.09120 0.78670 1.000 0.0250 calc R
H7A H Uiso 0.55850 0.20780 0.64250 1.000 0.0290 calc R
H7B H Uiso 0.60290 0.26860 0.57770 1.000 0.0290 calc R
H8A H Uiso 0.42290 0.41890 0.62210 1.000 0.0250 calc R
H8B H Uiso 0.39010 0.34410 0.68150 1.000 0.0250 calc R
H10 H Uiso 0.19470 0.25770 0.81050 1.000 0.0350 calc R
H11 H Uiso 0.01670 0.26250 0.80270 1.000 0.0400 calc R
H12 H Uiso -0.13340 0.36700 0.86860 1.000 0.0410 calc R
H13 H Uiso -0.10470 0.46600 0.94340 1.000 0.0390 calc R
H14 H Uiso 0.07360 0.46620 0.94920 1.000 0.0360 calc R
H16 H Uiso 0.17510 0.27570 1.00410 1.000 0.0330 calc R
H17 H Uiso 0.17360 0.27870 1.11260 1.000 0.0430 calc R
H18 H Uiso 0.27960 0.37780 1.14260 1.000 0.0420 calc R
H19 H Uiso 0.38890 0.47210 1.06540 1.000 0.0390 calc R
H20 H Uiso 0.38890 0.47260 0.95730 1.000 0.0290 calc R
H22 H Uiso 0.45820 0.13360 0.96790 1.000 0.0410 calc R
H23 H Uiso 0.49470 0.14030 1.06690 1.000 0.0510 calc R
H24 H Uiso 0.60870 0.24660 1.07970 1.000 0.0460 calc R
H25 H Uiso 0.69010 0.34450 0.99200 1.000 0.0410 calc R
H26 H Uiso 0.65380 0.33990 0.89320 1.000 0.0290 calc R
H28 H Uiso 0.68610 -0.07070 0.90450 1.000 0.0470 calc R
H29 H Uiso 0.75460 -0.08720 0.99390 1.000 0.0550 calc R
H30 H Uiso 0.88280 0.00800 1.00010 1.000 0.0490 calc R
H31 H Uiso 0.94000 0.12260 0.91700 1.000 0.0660 calc R
H32 H Uiso 0.86840 0.14370 0.82880 1.000 0.0490 calc R
H34 H Uiso 0.56400 -0.09410 0.82200 0.740 0.0300 calc .
H35 H Uiso 0.57760 -0.26010 0.79310 0.740 0.0360 calc .
H36 H Uiso 0.73570 -0.33780 0.71620 0.740 0.0410 calc .
H40 H Uiso 0.61230 0.05430 0.59860 0.230 0.0310 calc .
H41 H Uiso 0.64070 -0.10840 0.56010 0.230 0.0590 calc .
H42 H Uiso 0.82040 -0.19810 0.52120 0.230 0.0500 calc .
H43 H Uiso 0.97180 -0.12510 0.52070 0.230 0.0480 calc .
H44 H Uiso 0.94340 0.03750 0.55920 0.230 0.0370 calc .
H58 H Uiso 0.47730 0.65400 0.72410 0.430 0.0380 calc .
H59 H Uiso 0.53180 0.79710 0.66510 0.430 0.0500 calc .
H60 H Uiso 0.46860 0.85410 0.57520 0.430 0.0500 calc .
H61 H Uiso 0.35070 0.76810 0.54440 0.430 0.0430 calc .
H62 H Uiso 0.29610 0.62500 0.60340 0.430 0.0320 calc .
H134 H Uiso 0.57440 -0.08030 0.78620 0.260 0.0420 calc .
H135 H Uiso 0.60660 -0.24550 0.75120 0.260 0.0760 calc .
H136 H Uiso 0.78780 -0.32940 0.70770 0.260 0.0540 calc .
H137 H Uiso 0.93680 -0.24810 0.69920 0.260 0.0710 calc .
H138 H Uiso 0.90460 -0.08290 0.73430 0.260 0.0680 calc .
H146 H Uiso 0.92410 0.29320 0.60850 0.470 0.0230 calc .
H147 H Uiso 1.03630 0.38780 0.53090 0.470 0.0360 calc .
H148 H Uiso 1.01880 0.40770 0.42560 0.470 0.0590 calc .
H149 H Uiso 0.88900 0.33310 0.39790 0.470 0.0460 calc .
H150 H Uiso 0.77680 0.23860 0.47550 0.470 0.0410 calc .
H152 H Uiso 0.73210 0.49060 0.66470 0.390 0.0330 calc .
H153 H Uiso 0.81490 0.61290 0.59500 0.390 0.0390 calc .
H154 H Uiso 0.76670 0.66040 0.49920 0.390 0.0440 calc .
H155 H Uiso 0.63560 0.58560 0.47300 0.390 0.0400 calc .
H156 H Uiso 0.55270 0.46340 0.54260 0.390 0.0260 calc .
H164 H Uiso 0.22080 0.38480 0.67030 0.440 0.0310 calc .
H165 H Uiso 0.03460 0.39170 0.67670 0.440 0.0310 calc .
H166 H Uiso -0.09770 0.52820 0.72570 0.440 0.0410 calc .
H167 H Uiso -0.04380 0.65770 0.76810 0.440 0.0440 calc .
H168 H Uiso 0.14240 0.65080 0.76170 0.440 0.0340 calc .


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

# 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
Cu1 Cl1 2.3333(11) . . yes
Cu1 P1 2.2408(10) . . yes
Cu1 P6 2.2455(10) . . yes
Cu1 N1 2.143(4) . . yes
Cu2 Cl1 2.4282(10) . . yes
Cu2 Cl2 2.3862(10) . . yes
Cu2 P2 2.2496(10) . . yes
Cu2 P5 2.2412(9) . . yes
Cu3 Cl2 2.3612(10) . . yes
Cu3 P3 2.2464(10) . . yes
Cu3 P4 2.2447(10) . . yes
Cu3 N2 2.065(4) . . yes
P1 C5 1.836(4) . . yes
P1 C9 1.823(4) . . yes
P1 C15 1.822(3) . . yes
P2 C5 1.836(4) . . yes
P2 C6 1.846(4) . . yes
P2 C21 1.829(4) . . yes
P3 C6 1.826(4) . . yes
P3 C27 1.827(4) . . yes
P3 C33 1.875(3) . . yes
P3 C133 1.717(12) . . yes
P4 C7 1.825(4) . . yes
P4 C45 1.820(15) . . yes
P4 C139 1.864(4) . . yes
P4 C39 1.756(11) . . yes
P4 C145 1.838(14) . . yes
P5 C7 1.840(4) . . yes
P5 C8 1.840(4) . . yes
P5 C51 1.834(4) . . yes
P5 C151 1.813(7) . . yes
P6 C8 1.827(4) . . yes
P6 C63 1.850(5) . . yes
P6 C157 1.817(4) . . yes
P6 C57 1.854(6) . . yes
P6 C163 1.818(7) . . yes
F1 B1 1.358(6) . . yes
F2 B1 1.417(7) . . yes
F3 B1 1.378(8) . . yes
F4 B1 1.348(7) . . yes
N1 C1 1.157(6) . . yes
N2 C3 1.134(7) . . yes
C1 C2 1.397(8) . . no
C3 C4 1.448(8) . . no
C9 C14 1.386(5) . . no
C9 C10 1.385(5) . . no
C10 C11 1.390(6) . . no
C11 C12 1.375(6) . . no
C12 C13 1.374(5) . . no
C13 C14 1.391(6) . . no
C15 C20 1.393(6) . . no
C15 C16 1.385(5) . . no
C16 C17 1.390(5) . . no
C17 C18 1.381(6) . . no
C18 C19 1.369(5) . . no
C19 C20 1.385(5) . . no
C21 C22 1.387(5) . . no
C21 C26 1.383(6) . . no
C22 C23 1.387(6) . . no
C23 C24 1.372(7) . . no
C24 C25 1.375(6) . . no
C25 C26 1.378(5) . . no
C27 C32 1.376(6) . . no
C27 C28 1.385(5) . . no
C28 C29 1.385(6) . . no
C29 C30 1.360(7) . . no
C30 C31 1.374(6) . . no
C31 C32 1.384(6) . . no
C33 C34 1.3889 . . no
C33 C38 1.3903 . . no
C34 C35 1.3902 . . no
C35 C36 1.3907 . . no
C36 C37 1.3907 . . no
C37 C38 1.3900 . . no
C39 C44 1.3900 . . no
C39 C40 1.3898 . . no
C40 C41 1.3905 . . no
C41 C42 1.3900 . . no
C42 C43 1.3898 . . no
C43 C44 1.3905 . . no
C45 C46 1.3905 . . no
C45 C50 1.3905 . . no
C46 C47 1.3898 . . no
C47 C48 1.3905 . . no
C48 C49 1.3905 . . no
C49 C50 1.3898 . . no
C51 C52 1.3906 . . no
C51 C56 1.3896 . . no
C52 C53 1.3893 . . no
C53 C54 1.3904 . . no
C54 C55 1.3895 . . no
C55 C56 1.3908 . . no
C57 C62 1.3913 . . no
C57 C58 1.3894 . . no
C58 C59 1.3912 . . no
C59 C60 1.3893 . . no
C60 C61 1.3903 . . no
C61 C62 1.3892 . . no
C63 C68 1.3899 . . no
C63 C64 1.3897 . . no
C64 C65 1.3892 . . no
C65 C66 1.3905 . . no
C66 C67 1.3897 . . no
C67 C68 1.3905 . . no
C2 H2C 0.9600 . . no
C2 H2B 0.9600 . . no
C2 H2A 0.9600 . . no
C4 H4A 0.9600 . . no
C4 H4C 0.9600 . . no
C4 H4B 0.9600 . . no
C5 H5B 0.9700 . . no
C5 H5A 0.9700 . . no
C6 H6A 0.9700 . . no
C6 H6B 0.9700 . . no
C7 H7B 0.9700 . . no
C7 H7A 0.9700 . . no
C8 H8A 0.9700 . . no
C8 H8B 0.9700 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 H26 0.9300 . . no
C28 H28 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C31 H31 0.9300 . . no
C32 H32 0.9300 . . no
C133 C134 1.3898 . . no
C133 C138 1.3902 . . no
C134 C135 1.3899 . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
C135 C136 1.3905 . . no
C36 H36 0.9300 . . no
C136 C137 1.3903 . . no
C37 H37 0.9300 . . no
C137 C138 1.3899 . . no
C38 H38 0.9300 . . no
C139 C140 1.3907 . . no
C139 C144 1.3906 . . no
C140 C141 1.3911 . . no
C40 H40 0.9300 . . no
C141 C142 1.3899 . . no
C41 H41 0.9300 . . no
C142 C143 1.3895 . . no
C42 H42 0.9300 . . no
C143 C144 1.3899 . . no
C43 H43 0.9300 . . no
C44 H44 0.9300 . . no
C145 C146 1.3906 . . no
C145 C150 1.3900 . . no
C146 C147 1.3902 . . no
C46 H46 0.9300 . . no
C47 H47 0.9300 . . no
C147 C148 1.3900 . . no
C148 C149 1.3895 . . no
C48 H48 0.9300 . . no
C49 H49 0.9300 . . no
C149 C150 1.3901 . . no
C50 H50 0.9300 . . no
C151 C156 1.3894 . . no
C151 C152 1.3896 . . no
C152 C153 1.3897 . . no
C52 H52 0.9300 . . no
C53 H53 0.9300 . . no
C153 C154 1.3894 . . no
C154 C155 1.3908 . . no
C54 H54 0.9300 . . no
C55 H55 0.9300 . . no
C155 C156 1.3892 . . no
C56 H56 0.9300 . . no
C157 C162 1.3903 . . no
C157 C158 1.3910 . . no
C158 C159 1.3904 . . no
C58 H58 0.9300 . . no
C59 H59 0.9300 . . no
C159 C160 1.3904 . . no
C160 C161 1.3890 . . no
C60 H60 0.9300 . . no
C61 H61 0.9300 . . no
C161 C162 1.3895 . . no
C62 H62 0.9300 . . no
C163 C164 1.3896 . . no
C163 C168 1.3899 . . no
C64 H64 0.9300 . . no
C164 C165 1.3890 . . no
C65 H65 0.9300 . . no
C165 C166 1.3898 . . no
C166 C167 1.3896 . . no
C66 H66 0.9300 . . no
C167 C168 1.3908 . . no
C67 H67 0.9300 . . no
C68 H68 0.9300 . . no
C134 H134 0.9300 . . no
C135 H135 0.9300 . . no
C136 H136 0.9300 . . no
C137 H137 0.9300 . . no
C138 H138 0.9300 . . no
C140 H140 0.9300 . . no
C141 H141 0.9300 . . no
C142 H142 0.9300 . . no
C143 H143 0.9300 . . no
C144 H144 0.9300 . . no
C146 H146 0.9300 . . no
C147 H147 0.9300 . . no
C148 H148 0.9300 . . no
C149 H149 0.9300 . . no
C150 H150 0.9300 . . no
C152 H152 0.9300 . . no
C153 H153 0.9300 . . no
C154 H154 0.9300 . . no
C155 H155 0.9300 . . no
C156 H156 0.9300 . . no
C158 H158 0.9300 . . no
C159 H159 0.9300 . . no
C160 H160 0.9300 . . no
C161 H161 0.9300 . . no
C162 H162 0.9300 . . no
C164 H164 0.9300 . . no
C165 H165 0.9300 . . no
C166 H166 0.9300 . . no
C167 H167 0.9300 . . no
C168 H168 0.9300 . . 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
Cl1 Cu1 P1 115.45(4) . . . yes
Cl1 Cu1 P6 110.73(4) . . . yes
Cl1 Cu1 N1 104.05(11) . . . yes
P1 Cu1 P6 116.10(4) . . . yes
P1 Cu1 N1 99.77(11) . . . yes
P6 Cu1 N1 109.24(11) . . . yes
Cl1 Cu2 Cl2 103.92(3) . . . yes
Cl1 Cu2 P2 107.25(3) . . . yes
Cl1 Cu2 P5 108.23(3) . . . yes
Cl2 Cu2 P2 107.55(4) . . . yes
Cl2 Cu2 P5 106.94(3) . . . yes
P2 Cu2 P5 121.61(4) . . . yes
Cl2 Cu3 P3 109.95(4) . . . yes
Cl2 Cu3 P4 110.05(4) . . . yes
Cl2 Cu3 N2 105.34(11) . . . yes
P3 Cu3 P4 118.39(4) . . . yes
P3 Cu3 N2 107.06(11) . . . yes
P4 Cu3 N2 105.10(11) . . . yes
Cu1 Cl1 Cu2 85.50(3) . . . yes
Cu2 Cl2 Cu3 88.88(4) . . . yes
Cu1 P1 C5 114.53(12) . . . yes
Cu1 P1 C9 113.43(12) . . . yes
Cu1 P1 C15 117.09(13) . . . yes
C5 P1 C9 103.21(18) . . . yes
C5 P1 C15 103.01(17) . . . yes
C9 P1 C15 103.95(16) . . . yes
Cu2 P2 C5 116.13(12) . . . yes
Cu2 P2 C6 117.65(11) . . . yes
Cu2 P2 C21 115.79(13) . . . yes
C5 P2 C6 97.22(18) . . . yes
C5 P2 C21 104.82(16) . . . yes
C6 P2 C21 102.68(17) . . . yes
Cu3 P3 C6 114.36(13) . . . yes
Cu3 P3 C27 114.97(13) . . . yes
Cu3 P3 C33 117.41(12) . . . yes
Cu3 P3 C133 114.4(5) . . . yes
C6 P3 C27 104.57(17) . . . yes
C6 P3 C33 99.25(18) . . . yes
C6 P3 C133 108.0(6) . . . yes
C27 P3 C33 104.32(17) . . . yes
C27 P3 C133 99.1(5) . . . yes
Cu3 P4 C7 116.08(11) . . . yes
Cu3 P4 C45 115.7(5) . . . yes
Cu3 P4 C139 117.67(14) . . . yes
Cu3 P4 C39 105.0(5) . . . yes
Cu3 P4 C145 114.1(5) . . . yes
C7 P4 C45 103.8(5) . . . yes
C7 P4 C139 100.1(2) . . . yes
C7 P4 C39 112.7(5) . . . yes
C7 P4 C145 103.4(5) . . . yes
Cu2 P5 C7 114.26(12) . . . yes
Cu2 P5 C8 115.27(11) . . . yes
Cu2 P5 C51 120.30(15) . . . yes
Cu2 P5 C151 118.8(2) . . . yes
C7 P5 C8 98.59(18) . . . yes
C7 P5 C51 102.71(17) . . . yes
C7 P5 C151 105.5(2) . . . yes
C8 P5 C51 102.7(2) . . . yes
C8 P5 C151 101.9(3) . . . yes
Cu1 P6 C8 113.52(12) . . . yes
Cu1 P6 C63 116.1(2) . . . yes
Cu1 P6 C157 114.58(15) . . . yes
Cu1 P6 C57 115.4(2) . . . yes
Cu1 P6 C163 113.4(3) . . . yes
C8 P6 C63 98.3(2) . . . yes
C8 P6 C157 106.42(18) . . . yes
C8 P6 C57 105.5(2) . . . yes
C8 P6 C163 106.0(3) . . . yes
Cu1 N1 C1 168.8(4) . . . yes
Cu3 N2 C3 163.8(4) . . . yes
N1 C1 C2 179.4(6) . . . yes
N2 C3 C4 177.0(6) . . . yes
P1 C5 P2 113.7(2) . . . yes
P2 C6 P3 115.3(2) . . . yes
P4 C7 P5 115.2(2) . . . yes
P5 C8 P6 115.1(2) . . . yes
P1 C9 C10 122.4(3) . . . yes
P1 C9 C14 118.8(3) . . . yes
C10 C9 C14 118.3(4) . . . no
C9 C10 C11 120.6(4) . . . no
C10 C11 C12 120.7(4) . . . no
C11 C12 C13 119.1(4) . . . no
C12 C13 C14 120.6(4) . . . no
C9 C14 C13 120.7(4) . . . no
P1 C15 C16 122.7(3) . . . yes
P1 C15 C20 117.7(3) . . . yes
C16 C15 C20 119.5(3) . . . no
C15 C16 C17 119.8(4) . . . no
C16 C17 C18 120.1(4) . . . no
C17 C18 C19 120.4(3) . . . no
C18 C19 C20 120.1(4) . . . no
C15 C20 C19 120.1(3) . . . no
P2 C21 C22 122.7(3) . . . yes
P2 C21 C26 118.3(3) . . . yes
C22 C21 C26 119.0(3) . . . no
C21 C22 C23 119.7(4) . . . no
C22 C23 C24 120.9(4) . . . no
C23 C24 C25 119.3(4) . . . no
C24 C25 C26 120.5(4) . . . no
C21 C26 C25 120.6(3) . . . no
P3 C27 C28 123.6(3) . . . yes
P3 C27 C32 118.3(3) . . . yes
C28 C27 C32 118.1(4) . . . no
C27 C28 C29 121.0(4) . . . no
C28 C29 C30 120.6(4) . . . no
C29 C30 C31 118.9(4) . . . no
C30 C31 C32 121.0(5) . . . no
C27 C32 C31 120.4(4) . . . no
P3 C33 C34 123.8(3) . . . yes
P3 C33 C38 116.0(3) . . . yes
C34 C33 C38 120.05 . . . no
C33 C34 C35 120.02 . . . no
C34 C35 C36 119.98 . . . no
C35 C36 C37 119.96 . . . no
C36 C37 C38 120.01 . . . no
C33 C38 C37 119.97 . . . no
P4 C39 C44 120.7(11) . . . yes
C40 C39 C44 120.01 . . . no
P4 C39 C40 119.3(10) . . . yes
C39 C40 C41 120.00 . . . no
C40 C41 C42 120.00 . . . no
C41 C42 C43 120.01 . . . no
C42 C43 C44 120.00 . . . no
C39 C44 C43 120.00 . . . no
P4 C45 C46 118.7(10) . . . yes
C46 C45 C50 120.03 . . . no
P4 C45 C50 121.2(12) . . . yes
C45 C46 C47 119.98 . . . no
C46 C47 C48 119.99 . . . no
C47 C48 C49 120.03 . . . no
C48 C49 C50 119.98 . . . no
C45 C50 C49 119.99 . . . no
P5 C51 C52 118.0(3) . . . yes
P5 C51 C56 121.7(3) . . . yes
C52 C51 C56 119.98 . . . no
C51 C52 C53 120.03 . . . no
C52 C53 C54 119.99 . . . no
C53 C54 C55 120.01 . . . no
C54 C55 C56 119.99 . . . no
C51 C56 C55 120.00 . . . no
P6 C57 C58 118.1(5) . . . yes
P6 C57 C62 121.9(5) . . . yes
C58 C57 C62 120.01 . . . no
C57 C58 C59 119.94 . . . no
C58 C59 C60 120.05 . . . no
C59 C60 C61 119.98 . . . no
C60 C61 C62 120.03 . . . no
C57 C62 C61 119.99 . . . no
P6 C63 C64 125.8(4) . . . yes
P6 C63 C68 114.1(5) . . . yes
C64 C63 C68 120.03 . . . no
C63 C64 C65 119.98 . . . no
C64 C65 C66 120.04 . . . no
C65 C66 C67 119.98 . . . no
C66 C67 C68 119.98 . . . no
C63 C68 C67 119.99 . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 110.00 . . . no
H2B C2 H2C 109.00 . . . no
C3 C4 H4A 110.00 . . . no
C3 C4 H4B 110.00 . . . no
C3 C4 H4C 110.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
P1 C5 H5A 109.00 . . . no
P1 C5 H5B 109.00 . . . no
P2 C5 H5A 109.00 . . . no
H5A C5 H5B 108.00 . . . no
P2 C5 H5B 109.00 . . . no
H6A C6 H6B 107.00 . . . no
P3 C6 H6B 108.00 . . . no
P2 C6 H6A 108.00 . . . no
P2 C6 H6B 108.00 . . . no
P3 C6 H6A 108.00 . . . no
P4 C7 H7B 108.00 . . . no
P5 C7 H7A 108.00 . . . no
P4 C7 H7A 108.00 . . . no
H7A C7 H7B 108.00 . . . no
P5 C7 H7B 108.00 . . . no
H8A C8 H8B 108.00 . . . no
P6 C8 H8A 108.00 . . . no
P5 C8 H8A 108.00 . . . no
P5 C8 H8B 109.00 . . . no
P6 C8 H8B 109.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 121.00 . . . no
C13 C12 H12 120.00 . . . no
C14 C13 H13 120.00 . . . no
C12 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C9 C14 H14 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C18 C17 H17 120.00 . . . no
C16 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C15 C20 H20 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C24 C23 H23 120.00 . . . no
C22 C23 H23 119.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C26 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C21 C26 H26 120.00 . . . no
C29 C28 H28 120.00 . . . no
C27 C28 H28 119.00 . . . no
C30 C29 H29 120.00 . . . no
C28 C29 H29 120.00 . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 121.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 120.00 . . . no
C27 C32 H32 120.00 . . . no
C31 C32 H32 120.00 . . . no
P3 C133 C134 121.6(12) . . . yes
P3 C133 C138 118.3(12) . . . yes
C134 C133 C138 120.04 . . . no
C133 C134 C135 119.97 . . . no
C35 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no
C34 C35 H35 120.00 . . . no
C134 C135 C136 120.02 . . . no
C36 C35 H35 120.00 . . . no
C135 C136 C137 119.99 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C136 C137 C138 119.99 . . . no
C38 C37 H37 120.00 . . . no
C33 C38 H38 120.00 . . . no
C37 C38 H38 120.00 . . . no
C133 C138 C137 119.99 . . . no
P4 C139 C140 125.4(3) . . . yes
C140 C139 C144 119.98 . . . no
P4 C139 C144 114.6(4) . . . yes
C41 C40 H40 120.00 . . . no
C139 C140 C141 120.01 . . . no
C39 C40 H40 120.00 . . . no
C140 C141 C142 119.91 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C141 C142 C143 120.10 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C44 C43 H43 120.00 . . . no
C142 C143 C144 119.99 . . . no
C42 C43 H43 120.00 . . . no
C39 C44 H44 120.00 . . . no
C43 C44 H44 120.00 . . . no
C139 C144 C143 120.00 . . . no
P4 C145 C150 122.3(11) . . . yes
C146 C145 C150 119.97 . . . no
P4 C145 C146 117.7(10) . . . yes
C47 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no
C145 C146 C147 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C146 C147 C148 119.99 . . . no
C147 C148 C149 120.01 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C148 C149 C150 120.01 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C145 C150 C149 120.01 . . . no
C49 C50 H50 120.00 . . . no
C45 C50 H50 120.00 . . . no
P5 C151 C152 117.9(5) . . . yes
P5 C151 C156 122.1(6) . . . yes
C152 C151 C156 119.97 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C151 C152 C153 120.05 . . . no
C152 C153 C154 119.98 . . . no
C54 C53 H53 120.00 . . . no
C52 C53 H53 120.00 . . . no
C153 C154 C155 119.97 . . . no
C55 C54 H54 120.00 . . . no
C53 C54 H54 120.00 . . . no
C154 C155 C156 120.01 . . . no
C56 C55 H55 120.00 . . . no
C54 C55 H55 120.00 . . . no
C151 C156 C155 120.02 . . . no
C51 C56 H56 120.00 . . . no
C55 C56 H56 120.00 . . . no
P6 C157 C162 123.7(3) . . . yes
C158 C157 C162 119.97 . . . no
P6 C157 C158 116.4(3) . . . yes
C157 C158 C159 119.98 . . . no
C57 C58 H58 120.00 . . . no
C59 C58 H58 120.00 . . . no
C60 C59 H59 120.00 . . . no
C58 C59 H59 120.00 . . . no
C158 C159 C160 119.97 . . . no
C61 C60 H60 120.00 . . . no
C159 C160 C161 120.03 . . . no
C59 C60 H60 120.00 . . . no
C62 C61 H61 120.00 . . . no
C160 C161 C162 120.04 . . . no
C60 C61 H61 120.00 . . . no
C61 C62 H62 120.00 . . . no
C57 C62 H62 120.00 . . . no
C157 C162 C161 120.00 . . . no
C164 C163 C168 120.05 . . . no
P6 C163 C168 118.2(7) . . . yes
P6 C163 C164 121.6(7) . . . yes
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C163 C164 C165 119.96 . . . no
C164 C165 C166 120.08 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C67 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . no
C165 C166 C167 119.96 . . . no
C68 C67 H67 120.00 . . . no
C66 C67 H67 120.00 . . . no
C166 C167 C168 120.00 . . . no
C163 C168 C167 119.95 . . . no
C63 C68 H68 120.00 . . . no
C67 C68 H68 120.00 . . . no
C133 C134 H134 120.00 . . . no
C135 C134 H134 120.00 . . . no
C134 C135 H135 120.00 . . . no
C136 C135 H135 120.00 . . . no
C137 C136 H136 120.00 . . . no
C135 C136 H136 120.00 . . . no
C138 C137 H137 120.00 . . . no
C136 C137 H137 120.00 . . . no
C137 C138 H138 120.00 . . . no
C133 C138 H138 120.00 . . . no
C141 C140 H140 120.00 . . . no
C139 C140 H140 120.00 . . . no
C142 C141 H141 120.00 . . . no
C140 C141 H141 120.00 . . . no
C141 C142 H142 120.00 . . . no
C143 C142 H142 120.00 . . . no
C142 C143 H143 120.00 . . . no
C144 C143 H143 120.00 . . . no
C143 C144 H144 120.00 . . . no
C139 C144 H144 120.00 . . . no
C145 C146 H146 120.00 . . . no
C147 C146 H146 120.00 . . . no
C146 C147 H147 120.00 . . . no
C148 C147 H147 120.00 . . . no
C149 C148 H148 120.00 . . . no
C147 C148 H148 120.00 . . . no
C150 C149 H149 120.00 . . . no
C148 C149 H149 120.00 . . . no
C145 C150 H150 120.00 . . . no
C149 C150 H150 120.00 . . . no
C151 C152 H152 120.00 . . . no
C153 C152 H152 120.00 . . . no
C154 C153 H153 120.00 . . . no
C152 C153 H153 120.00 . . . no
C155 C154 H154 120.00 . . . no
C153 C154 H154 120.00 . . . no
C154 C155 H155 120.00 . . . no
C156 C155 H155 120.00 . . . no
C151 C156 H156 120.00 . . . no
C155 C156 H156 120.00 . . . no
C159 C158 H158 120.00 . . . no
C157 C158 H158 120.00 . . . no
C158 C159 H159 120.00 . . . no
C160 C159 H159 120.00 . . . no
C159 C160 H160 120.00 . . . no
C161 C160 H160 120.00 . . . no
C162 C161 H161 120.00 . . . no
C160 C161 H161 120.00 . . . no
C157 C162 H162 120.00 . . . no
C161 C162 H162 120.00 . . . no
C163 C164 H164 120.00 . . . no
C165 C164 H164 120.00 . . . no
C164 C165 H165 120.00 . . . no
C166 C165 H165 120.00 . . . no
C165 C166 H166 120.00 . . . no
C167 C166 H166 120.00 . . . no
C166 C167 H167 120.00 . . . no
C168 C167 H167 120.00 . . . no
C163 C168 H168 120.00 . . . no
C167 C168 H168 120.00 . . . no
F1 B1 F2 107.1(5) . . . yes
F1 B1 F3 110.3(5) . . . yes
F1 B1 F4 113.5(5) . . . yes
F2 B1 F3 107.1(5) . . . yes
F2 B1 F4 108.8(4) . . . yes
F3 B1 F4 109.8(5) . . . yes

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
P1 Cu1 Cl1 Cu2 65.31(4) . . . . no
P6 Cu1 Cl1 Cu2 -69.20(4) . . . . no
N1 Cu1 Cl1 Cu2 173.55(11) . . . . no
N1 Cu1 P6 C157 59.7(2) . . . . no
P6 Cu1 P1 C15 -168.58(15) . . . . no
N1 Cu1 P1 C15 -51.40(18) . . . . no
P6 Cu1 P1 C5 70.67(14) . . . . no
N1 Cu1 P1 C5 -172.15(17) . . . . no
Cl1 Cu1 P1 C9 -179.51(12) . . . . no
P6 Cu1 P1 C9 -47.46(13) . . . . no
N1 Cu1 P1 C9 69.72(17) . . . . no
Cl1 Cu1 P6 C8 68.24(15) . . . . no
Cl1 Cu1 P1 C5 -61.37(14) . . . . no
P1 Cu1 P6 C8 -65.96(15) . . . . no
N1 Cu1 P6 C8 -177.75(18) . . . . no
Cl1 Cu1 P6 C63 -178.9(2) . . . . no
P1 Cu1 P6 C63 47.0(2) . . . . no
N1 Cu1 P6 C63 -64.8(3) . . . . no
Cl1 Cu1 P1 C15 59.38(15) . . . . no
P1 Cu1 P6 C157 171.48(18) . . . . no
Cl1 Cu1 P6 C157 -54.32(18) . . . . no
Cl1 Cu2 Cl2 Cu3 178.02(3) . . . . no
P2 Cu2 Cl2 Cu3 64.52(4) . . . . no
Cl1 Cu2 P2 C6 -174.31(14) . . . . no
Cl2 Cu2 P2 C6 -63.06(15) . . . . no
P5 Cu2 Cl2 Cu3 -67.63(4) . . . . no
P2 Cu2 Cl1 Cu1 -65.71(4) . . . . no
P5 Cu2 Cl1 Cu1 67.15(4) . . . . no
Cl1 Cu2 P2 C5 71.18(14) . . . . no
Cl2 Cu2 P2 C5 -177.58(13) . . . . no
P5 Cu2 P2 C5 -53.97(14) . . . . no
Cl1 Cu2 P5 C51 57.93(17) . . . . no
Cl2 Cu2 P5 C51 -53.48(17) . . . . no
P2 Cu2 P5 C51 -177.37(17) . . . . no
Cl2 Cu2 Cl1 Cu1 -179.43(3) . . . . no
P2 Cu2 P5 C7 -54.49(15) . . . . no
Cl1 Cu2 P5 C8 -66.00(15) . . . . no
Cl2 Cu2 P5 C8 -177.40(14) . . . . no
P2 Cu2 P5 C8 58.71(15) . . . . no
P5 Cu2 P2 C6 60.54(15) . . . . no
Cl1 Cu2 P2 C21 -52.42(15) . . . . no
Cl1 Cu2 P5 C7 -179.20(14) . . . . no
P5 Cu2 P2 C21 -177.57(14) . . . . no
Cl2 Cu2 P5 C7 69.40(14) . . . . no
Cl2 Cu2 P2 C21 58.82(15) . . . . no
P3 Cu3 Cl2 Cu2 -67.61(4) . . . . no
P4 Cu3 Cl2 Cu2 64.53(4) . . . . no
N2 Cu3 P4 C139 67.5(2) . . . . no
N2 Cu3 Cl2 Cu2 177.34(11) . . . . no
P3 Cu3 P4 C139 -51.98(19) . . . . no
N2 Cu3 P3 C27 58.45(18) . . . . no
Cl2 Cu3 P3 C33 -178.78(14) . . . . no
P4 Cu3 P3 C33 53.57(15) . . . . no
N2 Cu3 P3 C33 -64.84(18) . . . . no
Cl2 Cu3 P4 C7 -61.07(15) . . . . no
P3 Cu3 P4 C7 66.54(15) . . . . no
N2 Cu3 P4 C7 -174.03(18) . . . . no
Cl2 Cu3 P4 C45 60.9(5) . . . . no
P3 Cu3 P4 C45 -171.5(5) . . . . no
N2 Cu3 P4 C45 -52.0(5) . . . . no
Cl2 Cu3 P4 C139 -179.59(18) . . . . no
Cl2 Cu3 P3 C6 65.53(14) . . . . no
P4 Cu3 P3 C6 -62.12(14) . . . . no
N2 Cu3 P3 C6 179.47(17) . . . . no
Cl2 Cu3 P3 C27 -55.49(15) . . . . no
P4 Cu3 P3 C27 176.86(14) . . . . no
Cu1 P1 C5 P2 44.8(2) . . . . no
C9 P1 C5 P2 168.57(17) . . . . no
C15 P1 C5 P2 -83.5(2) . . . . no
Cu1 P1 C15 C20 -20.0(4) . . . . no
C5 P1 C15 C20 106.6(3) . . . . no
C9 P1 C15 C20 -146.0(3) . . . . no
C5 P1 C9 C14 154.4(3) . . . . no
Cu1 P1 C15 C16 163.8(3) . . . . no
C5 P1 C15 C16 -69.6(4) . . . . no
C9 P1 C15 C16 37.8(4) . . . . no
Cu1 P1 C9 C10 90.7(3) . . . . no
C5 P1 C9 C10 -33.8(3) . . . . no
C15 P1 C9 C10 -141.1(3) . . . . no
Cu1 P1 C9 C14 -81.1(3) . . . . no
C15 P1 C9 C14 47.1(3) . . . . no
C5 P2 C21 C22 45.5(4) . . . . no
C6 P2 C21 C22 -55.6(4) . . . . no
Cu2 P2 C5 P1 -52.8(2) . . . . no
C6 P2 C5 P1 -178.51(18) . . . . no
C21 P2 C5 P1 76.3(2) . . . . no
Cu2 P2 C6 P3 48.4(2) . . . . no
Cu2 P2 C21 C22 174.8(3) . . . . no
C21 P2 C6 P3 -80.0(2) . . . . no
Cu2 P2 C21 C26 -5.2(4) . . . . no
C5 P2 C6 P3 172.99(19) . . . . no
C6 P2 C21 C26 124.4(3) . . . . no
C5 P2 C21 C26 -134.5(3) . . . . no
C33 P3 C27 C28 -41.5(4) . . . . no
C6 P3 C27 C28 62.3(4) . . . . no
C33 P3 C6 P2 -173.58(19) . . . . no
C27 P3 C33 C34 83.4(4) . . . . no
Cu3 P3 C33 C34 -148.1(3) . . . . no
C6 P3 C33 C34 -24.4(4) . . . . no
C33 P3 C27 C32 138.2(3) . . . . no
Cu3 P3 C33 C38 35.8(3) . . . . no
Cu3 P3 C27 C28 -171.5(3) . . . . no
C27 P3 C33 C38 -92.8(3) . . . . no
Cu3 P3 C27 C32 8.2(4) . . . . no
C6 P3 C33 C38 159.5(3) . . . . no
C27 P3 C6 P2 78.9(2) . . . . no
C6 P3 C27 C32 -118.1(3) . . . . no
Cu3 P3 C6 P2 -47.7(2) . . . . no
Cu3 P4 C45 C46 -27.0(14) . . . . no
Cu3 P4 C139 C144 -53.7(4) . . . . no
C45 P4 C139 C140 -106.8(6) . . . . no
C7 P4 C139 C144 179.6(3) . . . . no
C45 P4 C139 C144 73.2(6) . . . . no
C139 P4 C45 C46 -155.2(11) . . . . no
Cu3 P4 C45 C50 157.4(10) . . . . no
C7 P4 C45 C46 101.4(12) . . . . no
C139 P4 C7 P5 175.9(2) . . . . no
C7 P4 C45 C50 -74.2(12) . . . . no
C7 P4 C139 C140 -0.4(4) . . . . no
C139 P4 C45 C50 29.2(13) . . . . no
Cu3 P4 C7 P5 48.2(2) . . . . no
Cu3 P4 C139 C140 126.3(3) . . . . no
C45 P4 C7 P5 -79.9(5) . . . . no
C8 P5 C51 C52 107.0(4) . . . . no
Cu2 P5 C51 C56 164.3(3) . . . . no
C7 P5 C8 P6 172.1(2) . . . . no
C8 P5 C7 P4 -175.56(19) . . . . no
Cu2 P5 C51 C52 -22.7(5) . . . . no
C7 P5 C51 C52 -151.0(4) . . . . no
C7 P5 C51 C56 36.1(4) . . . . no
C8 P5 C51 C56 -66.0(4) . . . . no
C51 P5 C7 P4 79.2(2) . . . . no
Cu2 P5 C8 P6 50.1(2) . . . . no
C51 P5 C8 P6 -82.7(2) . . . . no
Cu2 P5 C7 P4 -52.8(2) . . . . no
C157 P6 C63 C64 107.5(6) . . . . no
C157 P6 C8 P5 78.0(3) . . . . no
C157 P6 C63 C68 -75.7(5) . . . . no
Cu1 P6 C157 C158 -13.2(5) . . . . no
C63 P6 C157 C158 116.4(4) . . . . no
C8 P6 C63 C64 -2.4(6) . . . . no
Cu1 P6 C157 C162 167.7(4) . . . . no
C63 P6 C157 C162 -62.7(5) . . . . no
Cu1 P6 C63 C68 53.1(5) . . . . no
C8 P6 C63 C68 174.5(5) . . . . no
C63 P6 C8 P5 -172.2(3) . . . . no
Cu1 P6 C63 C64 -123.8(5) . . . . no
C8 P6 C157 C158 -139.5(4) . . . . no
Cu1 P6 C8 P5 -49.0(2) . . . . no
C8 P6 C157 C162 41.4(5) . . . . no
C10 C9 C14 C13 1.8(6) . . . . no
P1 C9 C10 C11 -172.4(3) . . . . no
P1 C9 C14 C13 174.0(3) . . . . no
C14 C9 C10 C11 -0.6(6) . . . . no
C9 C10 C11 C12 -0.3(6) . . . . no
C10 C11 C12 C13 -0.1(6) . . . . no
C11 C12 C13 C14 1.3(6) . . . . no
C12 C13 C14 C9 -2.2(6) . . . . no
C16 C15 C20 C19 0.1(6) . . . . no
P1 C15 C16 C17 176.7(3) . . . . no
C20 C15 C16 C17 0.6(6) . . . . no
P1 C15 C20 C19 -176.2(3) . . . . no
C15 C16 C17 C18 -0.5(6) . . . . no
C16 C17 C18 C19 -0.3(6) . . . . no
C17 C18 C19 C20 1.0(6) . . . . no
C18 C19 C20 C15 -0.9(6) . . . . no
C22 C21 C26 C25 -0.6(6) . . . . no
C26 C21 C22 C23 0.9(6) . . . . no
P2 C21 C26 C25 179.4(3) . . . . no
P2 C21 C22 C23 -179.1(3) . . . . no
C21 C22 C23 C24 -0.2(7) . . . . no
C22 C23 C24 C25 -0.7(7) . . . . no
C23 C24 C25 C26 1.0(7) . . . . no
C24 C25 C26 C21 -0.3(6) . . . . no
P3 C27 C28 C29 -179.3(4) . . . . no
C28 C27 C32 C31 -0.2(6) . . . . no
C32 C27 C28 C29 1.1(6) . . . . no
P3 C27 C32 C31 -179.8(3) . . . . no
C27 C28 C29 C30 -1.3(7) . . . . no
C28 C29 C30 C31 0.5(7) . . . . no
C29 C30 C31 C32 0.5(7) . . . . no
C30 C31 C32 C27 -0.6(7) . . . . no
P3 C33 C34 C35 -176.0(3) . . . . no
C34 C33 C38 C37 0.02 . . . . no
C38 C33 C34 C35 -0.04 . . . . no
P3 C33 C38 C37 176.3(3) . . . . no
C33 C34 C35 C36 0.06 . . . . no
C34 C35 C36 C37 -0.03 . . . . no
C35 C36 C37 C38 -0.02 . . . . no
C36 C37 C38 C33 0.03 . . . . no
C50 C45 C46 C47 0.00 . . . . no
P4 C45 C50 C49 175.5(11) . . . . no
P4 C45 C46 C47 -175.7(11) . . . . no
C46 C45 C50 C49 0.00 . . . . no
C45 C46 C47 C48 0.00 . . . . no
C46 C47 C48 C49 0.00 . . . . no
C47 C48 C49 C50 0.00 . . . . no
C48 C49 C50 C45 0.00 . . . . no
P5 C51 C52 C53 -173.1(4) . . . . no
P5 C51 C56 C55 172.9(4) . . . . no
C52 C51 C56 C55 0.00 . . . . no
C56 C51 C52 C53 -0.03 . . . . no
C51 C52 C53 C54 0.03 . . . . no
C52 C53 C54 C55 0.00 . . . . no
C53 C54 C55 C56 -0.02 . . . . no
C54 C55 C56 C51 0.03 . . . . no
C68 C63 C64 C65 0.00 . . . . no
P6 C63 C64 C65 176.7(5) . . . . no
C64 C63 C68 C67 -0.02 . . . . no
P6 C63 C68 C67 -177.1(5) . . . . no
C63 C64 C65 C66 0.00 . . . . no
C64 C65 C66 C67 0.00 . . . . no
C65 C66 C67 C68 0.02 . . . . no
C66 C67 C68 C63 0.02 . . . . no
P4 C139 C140 C141 180.0(3) . . . . no
C140 C139 C144 C143 0.03 . . . . no
C144 C139 C140 C141 0.00 . . . . no
P4 C139 C144 C143 -179.9(4) . . . . no
C139 C140 C141 C142 0.05 . . . . no
C140 C141 C142 C143 -0.13 . . . . no
C141 C142 C143 C144 0.16 . . . . no
C142 C143 C144 C139 -0.11 . . . . no
P6 C157 C158 C159 -179.2(4) . . . . no
C162 C157 C158 C159 0.00 . . . . no
P6 C157 C162 C161 179.1(4) . . . . no
C158 C157 C162 C161 -0.04 . . . . no
C157 C158 C159 C160 0.05 . . . . no
C158 C159 C160 C161 -0.04 . . . . no
C159 C160 C161 C162 0.00 . . . . no
C160 C161 C162 C157 0.05 . . . . 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
Cl1 C19 3.641(4) . 2_667 no
Cl2 P2 3.7407(13) . . no
Cl2 P5 3.7192(13) . . no
Cl2 C66 3.567(5) . 1_655 no
Cl1 H52 3.0600 . . no
Cl1 H58 2.8000 . . no
Cl1 H19 2.9200 . 2_667 no
Cl1 H20 3.1200 . . no
Cl1 H26 3.1300 . . no
Cl1 H35 3.1000 . 1_565 no
Cl2 H12 3.0800 . 1_655 no
Cl2 H26 3.0700 . . no
Cl2 H32 2.9500 . . no
Cl2 H46 2.9500 . . no
Cl2 H66 2.9200 . 1_655 no
Cl2 H146 3.0000 . . no
Cl2 H152 2.9700 . . no
P1 N1 3.353(4) . . no
P2 Cl2 3.7407(13) . . no
P3 N2 3.469(4) . . no
P4 N2 3.423(4) . . no
P5 Cl2 3.7192(13) . . no
F1 C4 3.337(7) . 1_455 no
F1 C159 3.359(5) . 1_545 no
F1 C160 3.243(5) . 1_545 no
F2 C7 3.302(6) . . no
F2 C8 3.276(5) . . no
F3 C3 3.184(7) . 1_455 no
F3 C4 3.266(7) . 1_455 no
F4 C8 3.343(5) . . no
F4 C7 3.319(5) . . no
F1 H40 2.8400 . . no
F1 H4B 2.4400 . 1_455 no
F1 H160 2.6400 . 1_545 no
F1 H159 2.8700 . 1_545 no
F2 H7A 2.6700 . . no
F2 H140 2.8400 . . no
F2 H8B 2.6000 . . no
F2 H64 2.7000 . . no
F3 H4B 2.6100 . 1_455 no
F4 H5B 2.4400 . . no
F4 H10 2.8500 . . no
F4 H8B 2.4400 . . no
F4 H6B 2.7900 . . no
F4 H7A 2.4100 . . no
N1 P1 3.353(4) . . no
N2 P3 3.469(4) . . no
N2 P4 3.423(4) . . no
N2 C44 3.413(15) . . no
N1 H158 2.8100 . . no
N2 H38 2.9000 . . no
N2 H44 2.8400 . . no
N2 H138 2.7600 . . no
C3 F3 3.184(7) . 1_655 no
C3 C44 3.530(15) . . no
C4 F3 3.266(7) . 1_655 no
C4 C141 3.570(7) . 2_756 no
C4 C142 3.387(7) . 2_756 no
C4 F1 3.337(7) . 1_655 no
C7 F4 3.319(5) . . no
C7 F2 3.302(6) . . no
C8 F4 3.343(5) . . no
C8 F2 3.276(5) . . no
C10 C164 3.497(9) . . no
C11 C66 3.552(7) . . no
C11 C165 3.359(9) . . no
C11 C65 3.589(7) . . no
C14 C16 3.326(5) . . no
C15 C21 3.477(6) . . no
C15 C22 3.508(6) . . no
C16 C14 3.326(5) . . no
C18 C35 3.566(5) . 2_657 no
C19 Cl1 3.641(4) . 2_667 no
C20 C21 3.415(5) . . no
C20 C26 3.538(6) . . no
C21 C20 3.415(5) . . no
C21 C27 3.482(6) . . no
C21 C15 3.477(6) . . no
C22 C15 3.508(6) . . no
C26 C32 3.590(6) . . no
C26 C20 3.538(6) . . no
C27 C21 3.482(6) . . no
C28 C34 3.590(6) . . no
C32 C26 3.590(6) . . no
C34 C28 3.590(6) . . no
C35 C18 3.566(5) . 2_657 no
C37 C42 3.5975 . . no
C38 C44 3.5967 . . no
C42 C37 3.5975 . . no
C43 C50 3.4556 . 2_756 no
C43 C49 3.5558 . 2_756 no
C43 C44 3.2427 . 2_756 no
C44 C44 3.2889 . 2_756 no
C44 C38 3.5967 . . no
C44 N2 3.413(15) . . no
C44 C50 3.4415 . . no
C44 C3 3.530(15) . . no
C44 C43 3.2427 . 2_756 no
C45 C151 3.5318 . . no
C46 C151 3.4358 . . no
C46 C152 3.1878 . . no
C47 C152 3.5647 . . no
C47 C47 3.5951 . 2_766 no
C47 C153 3.4367 . . no
C48 C153 3.5627 . 2_766 no
C49 C62 3.5447 . 2_666 no
C49 C43 3.5558 . 2_756 no
C50 C44 3.4415 . . no
C50 C61 3.4113 . 2_666 no
C50 C43 3.4556 . 2_756 no
C61 C50 3.4113 . 2_666 no
C62 C49 3.5447 . 2_666 no
C65 C11 3.589(7) . . no
C66 C11 3.552(7) . . no
C66 Cl2 3.567(5) . 1_455 no
C67 C137 3.3334 . 1_465 no
C67 C136 3.5779 . 1_465 no
C1 H25 3.0200 . 2_667 no
C1 H24 3.0600 . 2_667 no
C3 H144 3.0700 . . no
C3 H38 3.0400 . . no
C3 H138 2.8300 . . no
C3 H44 2.8500 . . no
C5 H22 3.0100 . . no
C5 H10 2.7500 . . no
C6 H34 2.6500 . . no
C6 H134 2.5800 . . no
C7 H56 2.7600 . . no
C7 H140 2.6100 . . no
C7 H40 2.7400 . . no
C8 H164 2.6400 . . no
C8 H156 2.8300 . . no
C8 H162 3.0000 . . no
C8 H64 2.5600 . . no
C9 H16 2.8500 . . no
C10 H5B 2.7500 . . no
C11 H31 3.0900 . 1_455 no
C12 H2A 3.0900 . 2_567 no
C13 H2A 2.7900 . 2_567 no
C14 H16 3.0200 . . no
C15 H13 3.0800 . 2_567 no
C15 H14 2.8500 . . no
C16 H29 3.0400 . 2_657 no
C16 H14 3.0300 . . no
C16 H13 3.0800 . 2_567 no
C16 H5A 3.0300 . . no
C17 H13 3.0600 . 2_567 no
C18 H13 3.0700 . 2_567 no
C19 H13 3.0900 . 2_567 no
C19 H25 3.0500 . 2_667 no
C20 H13 3.0800 . 2_567 no
C20 H25 2.9800 . 2_667 no
C22 H5A 2.8800 . . no
C22 H6A 2.8900 . . no
C26 H19 3.0500 . 2_667 no
C27 H138 3.0800 . . no
C28 H6A 3.0300 . . no
C33 H28 2.9600 . . no
C34 H6B 2.9400 . . no
C34 H23 2.9900 . 2_657 no
C34 H28 2.9200 . . no
C34 H6A 2.8500 . . no
C35 H18 2.8800 . 2_657 no
C136 C67 3.5779 . 1_645 no
C36 H18 3.0000 . 2_657 no
C137 C67 3.3334 . 1_645 no
C39 H50 2.8300 . . no
C40 H7A 2.9000 . . no
C141 C4 3.570(7) . 2_756 no
C42 H53 3.0700 . 1_545 no
C142 C4 3.387(7) . 2_756 no
C43 H44 2.5600 . 2_756 no
C44 H43 2.7700 . 2_756 no
C44 H38 3.0700 . . no
C44 H44 2.8600 . 2_756 no
C45 H43 2.7600 . 2_756 no
C45 H44 2.9600 . . no
C47 H47 2.8500 . 2_766 no
C48 H153 2.7900 . 2_766 no
C48 H47 3.0600 . 2_766 no
C49 H62 2.8700 . 2_666 no
C49 H43 2.8500 . 2_756 no
C49 H137 3.0300 . 2_756 no
C50 H4C 3.0500 . 2_756 no
C50 H43 2.5600 . 2_756 no
C50 H61 2.7200 . 2_666 no
C50 H7B 3.1000 . . no
C151 C157 3.4832 . . no
C151 C46 3.4358 . . no
C151 C45 3.5318 . . no
C151 C162 3.4945 . . no
C152 C47 3.5647 . . no
C152 C46 3.1878 . . no
C153 C48 3.5627 . 2_766 no
C153 C47 3.4367 . . no
C54 H42 3.0600 . 1_565 no
C155 C161 3.3224 . . no
C155 C162 3.3372 . . no
C156 C162 2.9692 . . no
C56 H8A 2.9800 . . no
C156 C157 3.5087 . . no
C56 H7B 2.7000 . . no
C156 C161 3.5275 . . no
C157 C156 3.5087 . . no
C157 C151 3.4832 . . no
C159 F1 3.359(5) . 1_565 no
C160 F1 3.243(5) . 1_565 no
C161 C155 3.3224 . . no
C161 C156 3.5275 . . no
C61 H50 2.8100 . 2_666 no
C162 C156 2.9692 . . no
C162 C151 3.4945 . . no
C162 C155 3.3372 . . no
C63 H62 2.8300 . . no
C64 H8A 2.9100 . . no
C64 H8B 2.7300 . . no
C164 C10 3.497(9) . . no
C165 C11 3.359(9) . . no
C67 H137 2.7800 . 1_465 no
C133 H28 2.8900 . . no
C134 H6A 3.0000 . . no
C134 H6B 2.8700 . . no
C136 H53 3.0000 . 1_545 no
C136 H67 3.0000 . 1_645 no
C137 H67 2.8000 . 1_645 no
C140 H7A 2.8300 . . no
C140 H7B 2.9400 . . no
C141 H4B 3.0700 . 2_756 no
C142 H4C 3.0500 . 2_756 no
C142 H4B 3.0200 . 2_756 no
C143 H4C 3.0800 . 2_756 no
C150 H7B 2.9700 . . no
C152 H46 2.9900 . . no
C153 H48 3.0200 . 2_766 no
C156 H7B 3.0300 . . no
C156 H8A 2.6900 . . no
C156 H162 2.7400 . . no
C160 H41 2.9700 . 1_565 no
C162 H8A 2.9000 . . no
C162 H156 2.9100 . . no
C164 H8B 2.8400 . . no
C166 H48 3.0200 . 2_666 no
B1 H8B 2.9700 . . no
B1 H4B 2.9900 . 1_455 no
B1 H7A 2.9500 . . no
H2A C12 3.0900 . 2_567 no
H2A C13 2.7900 . 2_567 no
H4B F3 2.6100 . 1_655 no
H4B F1 2.4400 . 1_655 no
H4B B1 2.9900 . 1_655 no
H4B C141 3.0700 . 2_756 no
H4B C142 3.0200 . 2_756 no
H4C H50 2.3100 . 2_756 no
H4C C143 3.0800 . 2_756 no
H4C C50 3.0500 . 2_756 no
H4C C142 3.0500 . 2_756 no
H5A C16 3.0300 . . no
H5A H22 2.3800 . . no
H5A C22 2.8800 . . no
H5B H10 2.1100 . . no
H5B H6B 2.5200 . . no
H5B F4 2.4400 . . no
H5B C10 2.7500 . . no
H6A H22 2.4800 . . no
H6A C22 2.8900 . . no
H6A H34 2.2200 . . no
H6A C34 2.8500 . . no
H6A C28 3.0300 . . no
H6A C134 3.0000 . . no
H6A H134 2.4300 . . no
H6B C134 2.8700 . . no
H6B H134 2.2600 . . no
H6B H34 2.5400 . . no
H6B F4 2.7900 . . no
H6B C34 2.9400 . . no
H6B H5B 2.5200 . . no
H7A C40 2.9000 . . no
H7A H40 2.2300 . . no
H7A F4 2.4100 . . no
H7A F2 2.6700 . . no
H7A C140 2.8300 . . no
H7A B1 2.9500 . . no
H7A H8B 2.5200 . . no
H7A H140 2.2600 . . no
H7B H140 2.3900 . . no
H7B C150 2.9700 . . no
H7B C156 3.0300 . . no
H7B C50 3.1000 . . no
H7B C56 2.7000 . . no
H7B C140 2.9400 . . no
H7B H56 2.0700 . . no
H7B H161 2.4600 . 2_666 no
H7B H61 2.5700 . 2_666 no
H8A H156 2.1300 . . no
H8A H162 2.3600 . . no
H8A C156 2.6900 . . no
H8A C56 2.9800 . . no
H8A C64 2.9100 . . no
H8A C162 2.9000 . . no
H8A H64 2.3400 . . no
H8A H55 2.4500 . 2_666 no
H8A H155 2.3700 . 2_666 no
H8A H164 2.5900 . . no
H8B C64 2.7300 . . no
H8B B1 2.9700 . . no
H8B F2 2.6000 . . no
H8B F4 2.4400 . . no
H8B H64 2.1900 . . no
H8B C164 2.8400 . . no
H8B H7A 2.5200 . . no
H8B H164 2.2000 . . no
H10 H5B 2.1100 . . no
H10 C5 2.7500 . . no
H10 F4 2.8500 . . no
H12 Cl2 3.0800 . 1_455 no
H13 C18 3.0700 . 2_567 no
H13 C19 3.0900 . 2_567 no
H13 C20 3.0800 . 2_567 no
H13 C17 3.0600 . 2_567 no
H13 C15 3.0800 . 2_567 no
H13 C16 3.0800 . 2_567 no
H14 C15 2.8500 . . no
H14 C16 3.0300 . . no
H14 H14 2.5200 . 2_567 no
H16 H29 2.5200 . 2_657 no
H16 C9 2.8500 . . no
H16 C14 3.0200 . . no
H18 C36 3.0000 . 2_657 no
H18 C35 2.8800 . 2_657 no
H19 C26 3.0500 . 2_667 no
H19 Cl1 2.9200 . 2_667 no
H20 Cl1 3.1200 . . no
H22 C5 3.0100 . . no
H22 H5A 2.3800 . . no
H22 H6A 2.4800 . . no
H23 C34 2.9900 . 2_657 no
H23 H28 2.5400 . 2_657 no
H23 H34 2.3500 . 2_657 no
H24 C1 3.0600 . 2_667 no
H25 C1 3.0200 . 2_667 no
H25 C19 3.0500 . 2_667 no
H25 C20 2.9800 . 2_667 no
H26 Cl1 3.1300 . . no
H26 Cl2 3.0700 . . no
H28 H23 2.5400 . 2_657 no
H28 C33 2.9600 . . no
H28 C34 2.9200 . . no
H28 C133 2.8900 . . no
H29 H16 2.5200 . 2_657 no
H29 C16 3.0400 . 2_657 no
H31 C11 3.0900 . 1_655 no
H32 Cl2 2.9500 . . no
H34 H6A 2.2200 . . no
H34 H6B 2.5400 . . no
H34 C6 2.6500 . . no
H34 H23 2.3500 . 2_657 no
H35 Cl1 3.1000 . 1_545 no
H38 N2 2.9000 . . no
H38 C44 3.0700 . . no
H38 C3 3.0400 . . no
H40 C7 2.7400 . . no
H40 F1 2.8400 . . no
H40 H7A 2.2300 . . no
H41 C160 2.9700 . 1_545 no
H41 H160 2.4000 . 1_545 no
H42 H53 2.5400 . 1_545 no
H42 H54 2.4300 . 1_545 no
H42 C54 3.0600 . 1_545 no
H43 C45 2.7600 . 2_756 no
H43 C49 2.8500 . 2_756 no
H43 C50 2.5600 . 2_756 no
H43 C44 2.7700 . 2_756 no
H43 H44 2.1400 . 2_756 no
H44 C45 2.9600 . . no
H44 C43 2.5600 . 2_756 no
H44 C3 2.8500 . . no
H44 N2 2.8400 . . no
H44 C44 2.8600 . 2_756 no
H44 H43 2.1400 . 2_756 no
H46 Cl2 2.9500 . . no
H46 C152 2.9900 . . no
H47 C48 3.0600 . 2_766 no
H47 C47 2.8500 . 2_766 no
H47 H47 2.2600 . 2_766 no
H48 H153 2.2400 . 2_766 no
H48 C166 3.0200 . 2_666 no
H48 C153 3.0200 . 2_766 no
H49 H62 2.5700 . 2_666 no
H49 H137 2.3600 . 2_756 no
H50 H4C 2.3100 . 2_756 no
H50 C39 2.8300 . . no
H50 H61 2.0700 . 2_666 no
H50 C61 2.8100 . 2_666 no
H52 Cl1 3.0600 . . no
H53 C42 3.0700 . 1_565 no
H53 H136 2.5600 . 1_565 no
H53 C136 3.0000 . 1_565 no
H53 H42 2.5400 . 1_565 no
H54 H42 2.4300 . 1_565 no
H55 H8A 2.4500 . 2_666 no
H56 C7 2.7600 . . no
H56 H7B 2.0700 . . no
H58 Cl1 2.8000 . . no
H61 H50 2.0700 . 2_666 no
H61 H7B 2.5700 . 2_666 no
H61 C50 2.7200 . 2_666 no
H62 C49 2.8700 . 2_666 no
H62 H49 2.5700 . 2_666 no
H62 C63 2.8300 . . no
H64 H8B 2.1900 . . no
H64 H8A 2.3400 . . no
H64 F2 2.7000 . . no
H64 C8 2.5600 . . no
H66 Cl2 2.9200 . 1_455 no
H67 C136 3.0000 . 1_465 no
H67 C137 2.8000 . 1_465 no
H67 H137 2.4600 . 1_465 no
H134 H6B 2.2600 . . no
H134 C6 2.5800 . . no
H134 H6A 2.4300 . . no
H136 H53 2.5600 . 1_545 no
H137 C49 3.0300 . 2_756 no
H137 H49 2.3600 . 2_756 no
H137 H67 2.4600 . 1_645 no
H137 C67 2.7800 . 1_645 no
H138 N2 2.7600 . . no
H138 C3 2.8300 . . no
H138 C27 3.0800 . . no
H140 H7A 2.2600 . . no
H140 F2 2.8400 . . no
H140 C7 2.6100 . . no
H140 H7B 2.3900 . . no
H144 C3 3.0700 . . no
H146 Cl2 3.0000 . . no
H152 Cl2 2.9700 . . no
H153 C48 2.7900 . 2_766 no
H153 H48 2.2400 . 2_766 no
H155 H8A 2.3700 . 2_666 no
H156 C8 2.8300 . . no
H156 H162 2.4000 . . no
H156 H156 2.6000 . 2_666 no
H156 C162 2.9100 . . no
H156 H8A 2.1300 . . no
H158 N1 2.8100 . . no
H159 F1 2.8700 . 1_565 no
H160 H41 2.4000 . 1_565 no
H160 F1 2.6400 . 1_565 no
H161 H7B 2.4600 . 2_666 no
H162 C8 3.0000 . . no
H162 H8A 2.3600 . . no
H162 C156 2.7400 . . no
H162 H156 2.4000 . . no
H164 H8A 2.5900 . . no
H164 H8B 2.2000 . . no
H164 C8 2.6400 . . 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)
#
C4 H4B F1 0.9600 2.4400 3.337(7) 156.00 1_655 yes
C5 H5B F4 0.9700 2.4400 3.372(4) 160.00 . yes
C7 H7A F4 0.9700 2.4100 3.319(5) 156.00 . yes
C8 H8B F4 0.9700 2.4400 3.343(5) 156.00 . yes

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.192 0.052 0.173 133 45 ' '
2 0.192 0.948 0.827 133 45 ' '
_platon_squeeze_details          
;
The found voids contain most likely each one THF molecule.
;

_iucr_refine_instruction_details 
;
TITL 1 in P-1
CELL  0.71073  12.7414  13.4211  21.4040   85.562   72.949   79.079
ZERR     2.00   0.0004   0.0004   0.0007    0.003    0.003    0.003
LATT   1
SFAC  C    H    N    F    P    CL   CU   B
UNIT  136  128  4    8    12   4    6    2
MERG   2
SADI P6 C57 P6 C157
SADI P4 C39 P4 C139
ISOR 0.01 0.02 C57 > C168
ISOR 0.01 0.02 C142 C143
ISOR 0.01 0.02 C45 > C56 C157 > C162 C63 > C68
FMAP   2
PLAN    5
ACTA
L.S.  10
WGHT    0.077100
FVAR       1.02087
C1    1    0.184685    0.683781    0.906072    11.00000    0.05069    0.05077 =
         0.04052   -0.01312   -0.00059   -0.00522
C2    1    0.101073    0.754510    0.945188    11.00000    0.06995    0.07643 =
         0.11534   -0.00183    0.03003    0.02292
AFIX 137
H2A   2    0.084311    0.730537    0.989848    11.00000   -1.50000
H2B   2    0.035259    0.763277    0.930745    11.00000   -1.50000
H2C   2    0.126223    0.818294    0.941836    11.00000   -1.50000
AFIX   0
C3    1    1.051494    0.042557    0.657941    11.00000    0.02546    0.05235 =
         0.05719   -0.01174   -0.00882   -0.00585
C4    1    1.152728   -0.029728    0.632521    11.00000    0.03654    0.07504 =
         0.10823   -0.03961   -0.02513    0.00908
AFIX 137
H4A   2    1.157851   -0.084352    0.663805    11.00000   -1.50000
H4B   2    1.216057    0.003431    0.624498    11.00000   -1.50000
H4C   2    1.151390   -0.056185    0.592408    11.00000   -1.50000
AFIX   0
C5    1    0.374109    0.244688    0.859383    11.00000    0.01895    0.02202 =
         0.01889   -0.00379   -0.00429   -0.00360
AFIX  23
H5A   2    0.350713    0.196765    0.894763    11.00000   -1.20000
H5B   2    0.357431    0.224168    0.821379    11.00000   -1.20000
AFIX   0
C6    1    0.566577    0.102995    0.818644    11.00000    0.02165    0.01707 =
         0.02143   -0.00241   -0.00344   -0.00357
AFIX  23
H6A   2    0.539170    0.062152    0.857334    11.00000   -1.20000
H6B   2    0.530027    0.091238    0.786689    11.00000   -1.20000
AFIX   0
C7    1    0.610688    0.252485    0.621295    11.00000    0.02670    0.02312 =
         0.02236   -0.00341   -0.00470   -0.00841
AFIX  23
H7A   2    0.558464    0.207776    0.642506    11.00000   -1.20000
H7B   2    0.602875    0.268574    0.577736    11.00000   -1.20000
AFIX   0
C8    1    0.425012    0.403241    0.666818    11.00000    0.02038    0.02208 =
         0.02368    0.00087   -0.00932   -0.00638
AFIX  23
H8A   2    0.422875    0.418855    0.622148    11.00000   -1.20000
H8B   2    0.390050    0.344094    0.681549    11.00000   -1.20000
AFIX   0
C9    1    0.153376    0.360351    0.881405    11.00000    0.02113    0.02660 =
         0.01611    0.00194   -0.00660   -0.00790
C10   1    0.134945    0.300293    0.837289    11.00000    0.02311    0.03475 =
         0.02969   -0.00852   -0.00612   -0.00666
AFIX  43
H10   2    0.194728    0.257701    0.810527    11.00000   -1.20000
AFIX   0
C11   1    0.027827    0.303075    0.832628    11.00000    0.03158    0.03872 =
         0.03529   -0.00315   -0.01430   -0.01128
AFIX  43
H11   2    0.016742    0.262475    0.802652    11.00000   -1.20000
AFIX   0
C12   1   -0.061943    0.365239    0.871881    11.00000    0.02369    0.04622 =
         0.03599    0.00646   -0.01424   -0.01093
AFIX  43
H12   2   -0.133440    0.366962    0.868580    11.00000   -1.20000
AFIX   0
C13   1   -0.044418    0.424746    0.916035    11.00000    0.01945    0.04213 =
         0.03254   -0.00247   -0.00628    0.00302
AFIX  43
H13   2   -0.104703    0.466003    0.943403    11.00000   -1.20000
AFIX   0
C14   1    0.062709    0.423783    0.920132    11.00000    0.02211    0.03763 =
         0.02990   -0.00912   -0.00872   -0.00040
AFIX  43
H14   2    0.073634    0.466166    0.949177    11.00000   -1.20000
AFIX   0
C15   1    0.281680    0.374136    0.969580    11.00000    0.01690    0.02058 =
         0.01885   -0.00448   -0.00541    0.00330
C16   1    0.217559    0.315825    1.016200    11.00000    0.02660    0.02647 =
         0.02789   -0.00262   -0.00491   -0.00225
AFIX  43
H16   2    0.175070    0.275703    1.004074    11.00000   -1.20000
AFIX   0
C17   1    0.216931    0.317479    1.081175    11.00000    0.04066    0.04415 =
         0.01765    0.00402   -0.00160   -0.00554
AFIX  43
H17   2    0.173583    0.278745    1.112618    11.00000   -1.20000
AFIX   0
C18   1    0.280611    0.376581    1.099082    11.00000    0.03826    0.04425 =
         0.01692   -0.00381   -0.00793    0.00757
AFIX  43
H18   2    0.279585    0.377808    1.142643    11.00000   -1.20000
AFIX   0
C19   1    0.345244    0.433377    1.053079    11.00000    0.03497    0.03860 =
         0.02816   -0.01168   -0.01478   -0.00244
AFIX  43
H19   2    0.388884    0.472121    1.065351    11.00000   -1.20000
AFIX   0
C20   1    0.345720    0.433206    0.988319    11.00000    0.02214    0.02629 =
         0.02360   -0.00339   -0.00587   -0.00309
AFIX  43
H20   2    0.388867    0.472595    0.957267    11.00000   -1.20000
AFIX   0
C21   1    0.551469    0.237185    0.920196    11.00000    0.01643    0.02163 =
         0.02001   -0.00327   -0.00414    0.00118
C22   1    0.504440    0.176708    0.972543    11.00000    0.03726    0.03928 =
         0.03182    0.00540   -0.01277   -0.01968
AFIX  43
H22   2    0.458213    0.133574    0.967860    11.00000   -1.20000
AFIX   0
C23   1    0.526563    0.180766    1.031866    11.00000    0.04767    0.05946 =
         0.02469    0.01469   -0.01123   -0.02445
AFIX  43
H23   2    0.494669    0.140295    1.066922    11.00000   -1.20000
AFIX   0
C24   1    0.594898    0.243702    1.039560    11.00000    0.04247    0.05370 =
         0.02372    0.00071   -0.01669   -0.00808
AFIX  43
H24   2    0.608663    0.246578    1.079660    11.00000   -1.20000
AFIX   0
C25   1    0.642787    0.302461    0.987316    11.00000    0.03533    0.03830 =
         0.03495   -0.00571   -0.01563   -0.01032
AFIX  43
H25   2    0.690138    0.344492    0.991962    11.00000   -1.20000
AFIX   0
C26   1    0.621171    0.299558    0.928138    11.00000    0.02546    0.02251 =
         0.02598   -0.00254   -0.00743   -0.00443
AFIX  43
H26   2    0.653764    0.339920    0.893226    11.00000   -1.20000
AFIX   0
C27   1    0.768873    0.039287    0.857060    11.00000    0.01942    0.01657 =
         0.02605   -0.00164   -0.00361    0.00449
C28   1    0.736598   -0.030438    0.906974    11.00000    0.04542    0.04270 =
         0.03594    0.01401   -0.01464   -0.02374
AFIX  43
H28   2    0.686074   -0.070701    0.904546    11.00000   -1.20000
AFIX   0
C29   1    0.778464   -0.041055    0.960424    11.00000    0.05956    0.04662 =
         0.03697    0.01766   -0.02059   -0.01813
AFIX  43
H29   2    0.754619   -0.087248    0.993895    11.00000   -1.20000
AFIX   0
C30   1    0.854192    0.015546    0.964361    11.00000    0.04922    0.03720 =
         0.04141    0.00178   -0.02683    0.00045
AFIX  43
H30   2    0.882755    0.007984    1.000093    11.00000   -1.20000
AFIX   0
C31   1    0.887816    0.083983    0.914810    11.00000    0.06814    0.05320 =
         0.06313    0.01879   -0.03861   -0.03545
AFIX  43
H31   2    0.939987    0.122578    0.917003    11.00000   -1.20000
AFIX   0
C32   1    0.845268    0.096430    0.861638    11.00000    0.04690    0.03690 =
         0.04592    0.01765   -0.02347   -0.01838
AFIX  43
H32   2    0.868436    0.143717    0.828772    11.00000   -1.20000
PART    1
AFIX  66
C33   1    0.713937   -0.072295    0.762336    10.74000    0.02954    0.01418 =
         0.02033    0.00255   -0.00614   -0.00212
C34   1    0.627360   -0.125237    0.791131    10.74000    0.03314    0.02125 =
         0.01990    0.00390   -0.00450   -0.01192
AFIX  43
H34   2    0.563967   -0.094092    0.821968    10.74000   -1.20000
AFIX  65
C35   1    0.635530   -0.224728    0.773835    10.74000    0.04149    0.02679 =
         0.03105    0.00589   -0.01818   -0.01586
AFIX  43
H35   2    0.577603   -0.260149    0.793101    10.74000   -1.20000
AFIX  65
C36   1    0.730277   -0.271278    0.727745    10.74000    0.04283    0.02187 =
         0.03546   -0.01232   -0.00881   -0.00188
AFIX  43
H36   2    0.735743   -0.337845    0.716173    10.74000   -1.20000
AFIX  65
C37   1    0.816855   -0.218338    0.698950    10.74000    0.04231    0.02801 =
         0.04334   -0.02295    0.01096   -0.00198
AFIX  43
H37   2    0.880247   -0.249483    0.668112    10.74000   -1.20000
AFIX  65
C38   1    0.808686   -0.118847    0.716245    10.74000    0.02940    0.02437 =
         0.03635   -0.00805    0.00677   -0.00411
AFIX  43
H38   2    0.866613   -0.083426    0.696979    10.74000   -1.20000
PART    2
AFIX  66
C133  1    0.736331   -0.065183    0.763719    10.26000    0.01914
C134  1    0.647047   -0.113901    0.768776    10.26000    0.03470
AFIX  43
H134  2    0.574410   -0.080252    0.786207    10.26000   -1.20000
AFIX  65
C135  1    0.666326   -0.212912    0.747780    10.26000    0.06312
AFIX  43
H135  2    0.606589   -0.245508    0.751163    10.26000   -1.20000
AFIX  65
C136  1    0.774890   -0.263205    0.721727    10.26000    0.04526
AFIX  43
H136  2    0.787789   -0.329450    0.707680    10.26000   -1.20000
AFIX  65
C137  1    0.864176   -0.214488    0.716670    10.26000    0.05880
AFIX  43
H137  2    0.936813   -0.248138    0.699239    10.26000   -1.20000
AFIX  65
C138  1    0.844898   -0.115477    0.737666    10.26000    0.05695
AFIX  43
H138  2    0.904636   -0.082882    0.734282    10.26000   -1.20000
PART    1
AFIX  66
C39   1    0.775051    0.062065    0.582747    10.23000    0.01827
C40   1    0.684350    0.018358    0.583018    10.23000    0.02616
AFIX  43
H40   2    0.612288    0.054331    0.598638    10.23000   -1.20000
AFIX  65
C41   1    0.701354   -0.079113    0.559941    10.23000    0.04897
AFIX  43
H41   2    0.640669   -0.108356    0.560122    10.23000   -1.20000
AFIX  65
C42   1    0.809060   -0.132879    0.536595    10.23000    0.04193
AFIX  43
H42   2    0.820436   -0.198094    0.521155    10.23000   -1.20000
AFIX  65
C43   1    0.899761   -0.089174    0.536324    10.23000    0.04021
AFIX  43
H43   2    0.971823   -0.125147    0.520703    10.23000   -1.20000
AFIX  65
C44   1    0.882759    0.008298    0.559400    10.23000    0.03086
AFIX  43
H44   2    0.943445    0.037540    0.559219    10.23000   -1.20000
PART    2
AFIX  66
C139  1    0.749897    0.069077    0.570850    10.77000    0.04099    0.02004 =
         0.02765   -0.00072   -0.00272   -0.00075
C140  1    0.659624    0.049783    0.552679    10.77000    0.04518    0.03078 =
         0.05066   -0.01261    0.00787   -0.02119
AFIX  43
H140  2    0.593276    0.096323    0.561896    10.77000   -1.20000
AFIX  65
C141  1    0.668516   -0.039070    0.520731    10.77000    0.06630    0.05487 =
         0.07533   -0.03278    0.01811   -0.03813
AFIX  43
H141  2    0.608117   -0.051979    0.508573    10.77000   -1.20000
AFIX  65
C142  1    0.767680   -0.108630    0.506954    10.77000    0.09789    0.03998 =
         0.08737   -0.01705   -0.01137   -0.03122
AFIX  43
H142  2    0.773629   -0.168079    0.485579    10.77000   -1.20000
AFIX  65
C143  1    0.857953   -0.089337    0.525126    10.77000    0.08888    0.03288 =
         0.07443   -0.01935   -0.01170    0.01728
AFIX  43
H143  2    0.924301   -0.135878    0.515908    10.77000   -1.20000
AFIX  65
C144  1    0.849063   -0.000485    0.557074    10.77000    0.06168    0.03763 =
         0.04809   -0.01485   -0.02330    0.01406
AFIX  43
H144  2    0.909462    0.012423    0.569232    10.77000   -1.20000
PART    1
AFIX  66
C45   1    0.838764    0.252023    0.548013    10.53000    0.03936    0.02927 =
         0.03332   -0.00100   -0.00434   -0.00210
C46   1    0.896186    0.320096    0.563870    10.53000    0.03694    0.02254 =
         0.03133    0.00867   -0.01106    0.00492
AFIX  43
H46   2    0.893772    0.326854    0.607209    10.53000   -1.20000
AFIX  65
C47   1    0.957216    0.378071    0.514951    10.53000    0.03804    0.03987 =
         0.04680    0.01724   -0.00880   -0.01225
AFIX  43
H47   2    0.995635    0.423617    0.525560    10.53000   -1.20000
AFIX  65
C48   1    0.960824    0.367971    0.450175    10.53000    0.06143    0.03640 =
         0.03409    0.01007    0.00526   -0.01693
AFIX  43
H48   2    1.001657    0.406760    0.417446    10.53000   -1.20000
AFIX  65
C49   1    0.903403    0.299898    0.434318    10.53000    0.07237    0.02972 =
         0.03665   -0.00487    0.00752   -0.00069
AFIX  43
H49   2    0.905817    0.293141    0.390979    10.53000   -1.20000
AFIX  65
C50   1    0.842373    0.241923    0.483236    10.53000    0.05381    0.02548 =
         0.02258   -0.01565    0.00561    0.00332
AFIX  43
H50   2    0.803954    0.196377    0.472626    10.53000   -1.20000
PART    2
AFIX  66
C145  1    0.839319    0.256523    0.549701    10.47000    0.02143    0.01289 =
         0.01613    0.00169    0.00081    0.00260
C146  1    0.917068    0.301220    0.566303    10.47000    0.01818    0.00372 =
         0.02527    0.00480    0.00318    0.00391
AFIX  43
H146  2    0.924096    0.293231    0.608521    10.47000   -1.20000
AFIX  65
C147  1    0.984313    0.357860    0.519804    10.47000    0.02812    0.02288 =
         0.03175    0.00459   -0.00099   -0.00356
AFIX  43
H147  2    1.036332    0.387765    0.530913    10.47000   -1.20000
AFIX  65
C148  1    0.973810    0.369802    0.456704    10.47000    0.05298    0.03442 =
         0.04055    0.00352    0.01410   -0.00814
AFIX  43
H148  2    1.018801    0.407697    0.425594    10.47000   -1.20000
AFIX  65
C149  1    0.896061    0.325105    0.440102    10.47000    0.05676    0.03473 =
         0.00684   -0.00066    0.01054   -0.00039
AFIX  43
H149  2    0.889034    0.333095    0.397883    10.47000   -1.20000
AFIX  65
C150  1    0.828816    0.268465    0.486599    10.47000    0.04636    0.02076 =
         0.03119   -0.00186   -0.00154   -0.01131
AFIX  43
H150  2    0.776797    0.238560    0.475491    10.47000   -1.20000
PART    1
AFIX  66
C51   1    0.638332    0.461115    0.606955    10.61000    0.02714    0.03029 =
         0.03793   -0.00658   -0.00768   -0.00441
C52   1    0.670937    0.541063    0.629796    10.61000    0.03518    0.01891 =
         0.02511   -0.00352   -0.01008   -0.00853
AFIX  43
H52   2    0.666144    0.543472    0.673870    10.61000   -1.20000
AFIX  65
C53   1    0.710704    0.617412    0.586762    10.61000    0.04229    0.02667 =
         0.03546    0.00585   -0.01366   -0.02207
AFIX  43
H53   2    0.732519    0.670903    0.602044    10.61000   -1.20000
AFIX  65
C54   1    0.717867    0.613813    0.520888    10.61000    0.04974    0.03018 =
         0.02827    0.00908   -0.00411   -0.02364
AFIX  43
H54   2    0.744474    0.664895    0.492096    10.61000   -1.20000
AFIX  65
C55   1    0.685263    0.533865    0.498047    10.61000    0.04058    0.02180 =
         0.02536    0.00412   -0.01222   -0.00456
AFIX  43
H55   2    0.690055    0.531457    0.453972    10.61000   -1.20000
AFIX  65
C56   1    0.645495    0.457515    0.541080    10.61000    0.02137    0.02232 =
         0.02373    0.00077   -0.00952    0.00116
AFIX  43
H56   2    0.623681    0.404025    0.525798    10.61000   -1.20000
PART    2
AFIX  66
C151  1    0.634183    0.464890    0.610529    10.39000    0.00460
C152  1    0.712725    0.509666    0.626236    10.39000    0.02787
AFIX  43
H152  2    0.732065    0.490624    0.664661    10.39000   -1.20000
AFIX  65
C153  1    0.762362    0.582902    0.584513    10.39000    0.03256
AFIX  43
H153  2    0.814912    0.612860    0.595023    10.39000   -1.20000
AFIX  65
C154  1    0.733457    0.611363    0.527083    10.39000    0.03693
AFIX  43
H154  2    0.766667    0.660363    0.499168    10.39000   -1.20000
AFIX  65
C155  1    0.654915    0.566587    0.511375    10.39000    0.03313
AFIX  43
H155  2    0.635576    0.585629    0.472951    10.39000   -1.20000
AFIX  65
C156  1    0.605277    0.493351    0.553098    10.39000    0.02144
AFIX  43
H156  2    0.552727    0.463393    0.542588    10.39000   -1.20000
PART    3
AFIX  66
C57   1    0.381289    0.625277    0.669570    10.43000    0.02400
C58   1    0.451893    0.676840    0.688067    10.43000    0.03173
AFIX  43
H58   2    0.477254    0.653972    0.724087    10.43000   -1.20000
AFIX  65
C59   1    0.484592    0.762583    0.652729    10.43000    0.04198
AFIX  43
H59   2    0.531831    0.797082    0.665105    10.43000   -1.20000
AFIX  65
C60   1    0.446688    0.796762    0.598893    10.43000    0.04134
AFIX  43
H60   2    0.468566    0.854129    0.575250    10.43000   -1.20000
AFIX  65
C61   1    0.376084    0.745200    0.580396    10.43000    0.03586
AFIX  43
H61   2    0.350723    0.768069    0.544376    10.43000   -1.20000
AFIX  65
C62   1    0.343384    0.659458    0.615733    10.43000    0.02705
AFIX  43
H62   2    0.296145    0.624959    0.603357    10.43000   -1.20000
PART    4
AFIX  66
C157  1    0.379632    0.624318    0.671929    10.57000    0.01703    0.01534 =
         0.02067   -0.00065   -0.00599   -0.00130
C158  1    0.391518    0.701469    0.707718    10.57000    0.04120    0.02539 =
         0.03199   -0.00274   -0.01066   -0.00669
AFIX  43
H158  2    0.381648    0.692537    0.752467    10.57000   -1.20000
AFIX  65
C159  1    0.418156    0.791970    0.676623    10.57000    0.04889    0.02783 =
         0.04557   -0.00498   -0.01679   -0.01084
AFIX  43
H159  2    0.426108    0.843590    0.700568    10.57000   -1.20000
AFIX  65
C160  1    0.432908    0.805321    0.609740    10.57000    0.03771    0.02439 =
         0.04906    0.01516   -0.01406   -0.00998
AFIX  43
H160  2    0.450730    0.865872    0.588936    10.57000   -1.20000
AFIX  65
C161  1    0.421022    0.728171    0.573951    10.57000    0.03629    0.03577 =
         0.03137    0.01324   -0.01360   -0.00899
AFIX  43
H161  2    0.430892    0.737103    0.529201    10.57000   -1.20000
AFIX  65
C162  1    0.394384    0.637669    0.605045    10.57000    0.02965    0.03160 =
         0.02605    0.00236   -0.01316   -0.00435
AFIX  43
H162  2    0.386432    0.586050    0.581099    10.57000   -1.20000
PART    1
AFIX  66
C63   1    0.204037    0.499701    0.710400    10.56000    0.01673    0.02852 =
         0.02176    0.00699   -0.00468   -0.00632
C64   1    0.182508    0.429876    0.673110    10.56000    0.02192    0.03290 =
         0.02557   -0.00126   -0.00658   -0.01013
AFIX  43
H64   2    0.241138    0.385170    0.647164    10.56000   -1.20000
AFIX  65
C65   1    0.073352    0.426870    0.674597    10.56000    0.03001    0.03934 =
         0.03256   -0.00505   -0.01318   -0.00672
AFIX  43
H65   2    0.058948    0.380152    0.649647    10.56000   -1.20000
AFIX  65
C66   1   -0.014278    0.493689    0.713376    10.56000    0.02222    0.02164 =
         0.03493    0.00180   -0.00785   -0.00827
AFIX  43
H66   2   -0.087311    0.491677    0.714371    10.56000   -1.20000
AFIX  65
C67   1    0.007249    0.563514    0.750667    10.56000    0.02136    0.02949 =
         0.03785   -0.00514    0.00315   -0.00046
AFIX  43
H67   2   -0.051381    0.608220    0.776613    10.56000   -1.20000
AFIX  65
C68   1    0.116406    0.566522    0.749180    10.56000    0.02649    0.02851 =
         0.03398   -0.00326   -0.00593   -0.01545
AFIX  43
H68   2    0.130809    0.613240    0.774130    10.56000   -1.20000
PART    2
AFIX  66
C163  1    0.200040    0.517101    0.715343    10.44000    0.01855
C164  1    0.167731    0.439510    0.689901    10.44000    0.02583
AFIX  43
H164  2    0.220756    0.384820    0.670288    10.44000   -1.20000
AFIX  65
C165  1    0.056171    0.443659    0.693772    10.44000    0.02589
AFIX  43
H165  2    0.034555    0.391746    0.676750    10.44000   -1.20000
AFIX  65
C166  1   -0.023082    0.525400    0.723086    10.44000    0.03416
AFIX  43
H166  2   -0.097723    0.528176    0.725677    10.44000   -1.20000
AFIX  65
C167  1    0.009225    0.602992    0.748529    10.44000    0.03678
AFIX  43
H167  2   -0.043801    0.657681    0.768141    10.44000   -1.20000
AFIX  65
C168  1    0.120785    0.598843    0.744657    10.44000    0.02809
AFIX  43
H168  2    0.142400    0.650757    0.761680    10.44000   -1.20000
AFIX   0
PART    0
N1    3    0.254667    0.625561    0.873902    11.00000    0.05264    0.04856 =
         0.04427   -0.00183   -0.02005   -0.01354
N2    3    0.969595    0.095927    0.677959    11.00000    0.02616    0.04297 =
         0.04985    0.00335   -0.00242   -0.00587
F1    4    0.381422    0.043434    0.645523    11.00000    0.06250    0.04424 =
         0.10942   -0.03328   -0.00928   -0.00984
F2    4    0.372468    0.204458    0.609475    11.00000    0.09828    0.07483 =
         0.07221   -0.00525   -0.04031   -0.03378
F3    4    0.227728    0.157862    0.687545    11.00000    0.04642    0.09470 =
         0.15199   -0.05474    0.00230   -0.02119
F4    4    0.384884    0.165887    0.711448    11.00000    0.07207    0.05897 =
         0.04727   -0.00277   -0.00346   -0.03650
P1    5    0.293106    0.371348    0.882826    11.00000    0.01491    0.01991 =
         0.01747   -0.00263   -0.00453   -0.00307
P2    5    0.525346    0.238050    0.840547    11.00000    0.01483    0.01726 =
         0.01811   -0.00145   -0.00343   -0.00296
P3    5    0.716302    0.058952    0.785499    11.00000    0.01903    0.01977 =
         0.02200    0.00096   -0.00155   -0.00144
P4    5    0.751826    0.184104    0.613857    11.00000    0.02527    0.01920 =
         0.02308   -0.00061    0.00166   -0.00318
P5    5    0.571686    0.370633    0.667228    11.00000    0.02003    0.01755 =
         0.01859    0.00045   -0.00689   -0.00613
P6    5    0.342751    0.510023    0.717574    11.00000    0.01904    0.02216 =
         0.02156    0.00176   -0.00762   -0.00472
CL1   6    0.539687    0.516855    0.817909    11.00000    0.02654    0.02158 =
         0.02739   -0.00272   -0.01138   -0.00692
CL2   6    0.796083    0.318690    0.750088    11.00000    0.01961    0.03226 =
         0.03189    0.00351   -0.00772   -0.00798
CU1   7    0.360416    0.498810    0.819336    11.00000    0.03650    0.03956 =
         0.02710    0.01048   -0.01693   -0.02017
CU2   7    0.599283    0.352641    0.766500    11.00000    0.02083    0.02236 =
         0.01940    0.00185   -0.00715   -0.00689
CU3   7    0.802778    0.160474    0.706562    11.00000    0.02172    0.02952 =
         0.02858    0.00821   -0.00182   -0.00387
B1    8    0.342522    0.140640    0.665317    11.00000    0.04007    0.04176 =
         0.06728   -0.01756    0.00730   -0.02842
HKLF    4
 
REM  1 in P-1
REM R1 =  0.0539 for  10562 Fo > 4sig(Fo)  and  0.0831 for all  15299 data
REM    807 parameters refined using    266 restraints
;

#===END
