# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sm
_database_code_depnum_ccdc_archive 'CCDC 2183584'
loop_
_audit_author_name
_audit_author_address
'Eugenia Peresypkina'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_sm                  
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        557 Ang**3
RESPONSE: No solvent was possible to localize in these voids in contrast to 
          the fast measured crystal best described in superstructural model 
;
_vrf_PLAT201_sm                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: The C atoms belong to the disordered iPr groups and cannot be refined
          anisotropically without applying restraints
;
_vrf_PLAT342_sm                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03174 Ang.  
RESPONSE: The crystal was decaying under X-rays
;
_vrf_PLAT971_sm                  
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From Ta2             3.27 eA-3  
RESPONSE: The effect can be caused by a partial decay under X-rays
;
_vrf_PLAT972_sm                  
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From Ta2            -2.56 eA-3  
RESPONSE: The effect can be caused by a partial decay under X-rays
;
_vrf_PLAT973_sm                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Ta2       1.67 eA-3  
RESPONSE: The effect can be caused by a partial decay under X-rays
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C150 H210 Cu14 I14 O20 P40 Ta10, 5.4(C2 H3 N), 0.4(C H2 Cl2)'
_chemical_formula_structural     
'[((C13 H21) Ta P4 (C O)2)10 (Cu I)14] * 5.4MeCN * 0.4(C H2 Cl2)'
_chemical_formula_sum            
'C161.20 H227 Cl0.80 Cu14 I14 N5.40 O20 P40 Ta10'
_chemical_formula_weight         8303.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   32.9318(18)
_cell_length_b                   26.330(2)
_cell_length_c                   20.9841(9)
_cell_angle_alpha                90
_cell_angle_beta                 126.265(5)
_cell_angle_gamma                90
_cell_volume                     14670.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5461
_cell_measurement_theta_min      3.2970
_cell_measurement_theta_max      74.0220

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             7767
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    21.720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0263
0 -1 1 0.0263
0 -1 -1 0.0230
0 1 1 0.0070
1 0 -1 0.0464
-1 0 1 0.0010
1 0 0 0.0530
-1 0 0 0.0020
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0038 0.9988 -0.9997 -0.0794 -0.0215 -0.0030
-0.0038 -0.9988 0.9997 0.0794 0.0215 0.0030
-0.0007 -0.9984 -1.0009 -0.0046 0.0300 -0.0766
0.0007 0.9984 1.0009 0.0046 -0.0300 0.0766
1.0008 -0.0061 -0.9997 -0.0577 0.0696 -0.0103
-1.0008 0.0061 0.9997 0.0577 -0.0696 0.0103
0.9993 -0.0063 0.0006 -0.0157 0.0653 0.0295
-0.9993 0.0063 -0.0006 0.0157 -0.0653 -0.0295
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_oxdiff_exptl_absorpt_empirical_full_max 2.085
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            28895
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.611
_diffrn_reflns_theta_max         74.102
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             14492
_reflns_number_gt                8606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14492
_refine_ls_number_parameters     697
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89527(9) 0.05489(11) -0.09368(15) 0.0614(6) Uani 1 1 d . . . . .
Cu2 Cu 0.75090(13) 0.000000 -0.2106(2) 0.0607(9) Uani 1 2 d S T P . .
Cu3 Cu 0.78093(12) 0.000000 0.05232(19) 0.0529(8) Uani 1 2 d S T P . .
Cu4 Cu 0.91830(8) 0.13337(10) 0.16201(13) 0.0534(5) Uani 1 1 d . . . . .
Cu5 Cu 1.05480(15) 0.000000 0.2887(2) 0.0751(11) Uani 1 2 d S T P . .
I1 I 0.93186(6) 0.000000 0.03162(8) 0.0559(4) Uani 1 2 d S T P . .
I2B I 0.66388(9) -0.0052(7) -0.33728(13) 0.086(2) Uani 0.5 1 d . . P . .
I3 I 0.70698(6) 0.000000 0.05950(10) 0.0643(4) Uani 1 2 d S T P . .
I4 I 0.91106(5) 0.21079(5) 0.22541(8) 0.0703(3) Uani 1 1 d . . . . .
I5 I 1.12647(9) 0.000000 0.43490(12) 0.1182(11) Uani 1 2 d S T P . .
I6 I 0.82852(6) 0.000000 -0.22169(9) 0.0632(4) Uani 1 2 d S T P . .
Ta1 Ta 0.76546(3) 0.15463(3) -0.08990(4) 0.0525(2) Uani 1 1 d . . . . .
Ta2 Ta 0.91601(4) 0.000000 0.31718(6) 0.0524(3) Uani 1 2 d S T P . .
Ta3 Ta 1.07258(3) 0.16888(3) 0.21391(4) 0.0530(2) Uani 1 1 d . . . . .
P1 P 0.84327(15) 0.11176(19) -0.0781(2) 0.0546(10) Uani 1 1 d . . . . .
P2 P 0.77970(15) 0.06357(17) -0.1199(2) 0.0527(9) Uani 1 1 d . . . . .
P3 P 0.78789(15) 0.06822(19) -0.0112(2) 0.0549(10) Uani 1 1 d . . . . .
P4 P 0.85170(15) 0.11769(18) 0.0321(2) 0.0529(9) Uani 1 1 d . . . . .
P5 P 0.8627(2) 0.000000 0.1629(3) 0.0510(13) Uani 1 2 d S T P . .
P6 P 0.91937(15) 0.05783(19) 0.2184(2) 0.0561(10) Uani 1 1 d . . . . .
P7 P 0.9766(2) 0.000000 0.2708(4) 0.0548(14) Uani 1 2 d S T P . .
P8 P 0.98770(15) 0.12640(18) 0.1627(2) 0.0523(9) Uani 1 1 d . . . . .
P9 P 1.04844(15) 0.07298(19) 0.2179(2) 0.0540(10) Uani 1 1 d . . . . .
P10 P 1.05540(15) 0.08899(19) 0.1235(2) 0.0553(10) Uani 1 1 d . . . . .
P11 P 0.99384(15) 0.1435(2) 0.0686(2) 0.0563(10) Uani 1 1 d . . . . .
C1 C 0.7640(7) 0.1723(9) 0.0057(11) 0.068(5) Uani 1 1 d . . . . .
C2 C 0.8167(7) 0.2157(7) -0.0542(11) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.9700(6) 0.0549(9) 0.3887(10) 0.063(5) Uani 1 1 d . . . . .
C4 C 1.1402(9) 0.1273(9) 0.2848(13) 0.076(6) Uani 1 1 d . . . . .
C5 C 1.0903(7) 0.1937(7) 0.1383(10) 0.059(4) Uani 1 1 d . . . . .
O1 O 0.7638(5) 0.1834(6) 0.0574(8) 0.075(4) Uani 1 1 d . . . . .
O2 O 0.8433(6) 0.2476(5) -0.0352(9) 0.075(4) Uani 1 1 d . . . . .
O3 O 0.9978(5) 0.0845(6) 0.4289(8) 0.076(4) Uani 1 1 d . . . . .
O4 O 1.1773(5) 0.1070(7) 0.3257(9) 0.086(4) Uani 1 1 d . . . . .
O5 O 1.0997(5) 0.2101(5) 0.0986(8) 0.067(3) Uani 1 1 d . . . . .
C6 C 0.6754(5) 0.1530(8) -0.1697(9) 0.060(4) Uani 1 1 d . . . . .
C7 C 0.6917(6) 0.1399(7) -0.2183(11) 0.061(4) Uani 1 1 d . . . . .
H7A H 0.683303 0.107721 -0.249052 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7132(7) 0.1829(8) -0.2259(12) 0.068(5) Uani 1 1 d . . . . .
C9 C 0.7148(6) 0.2231(6) -0.1785(11) 0.060(4) Uani 1 1 d . . . . .
H9A H 0.725806 0.258884 -0.175854 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6901(6) 0.2035(8) -0.1457(11) 0.062(4) Uani 1 1 d . . . . .
H10A H 0.681790 0.223809 -0.114499 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6396(7) 0.1201(9) -0.1628(12) 0.071(5) Uani 1 1 d . . . . .
C12 C 0.6425(9) 0.1349(9) -0.0896(14) 0.082(6) Uani 1 1 d . . . . .
H12A H 0.676815 0.129119 -0.042029 0.123 Uiso 1 1 calc R U . . .
H12B H 0.618832 0.114102 -0.087017 0.123 Uiso 1 1 calc R U . . .
H12C H 0.633834 0.170842 -0.092767 0.123 Uiso 1 1 calc R U . . .
C13 C 0.6484(8) 0.0621(8) -0.1636(13) 0.069(5) Uani 1 1 d . . . . .
H13A H 0.645169 0.053373 -0.211848 0.104 Uiso 1 1 calc R U . . .
H13B H 0.623370 0.043100 -0.162162 0.104 Uiso 1 1 calc R U . . .
H13C H 0.682291 0.053203 -0.117307 0.104 Uiso 1 1 calc R U . . .
C14 C 0.5862(6) 0.1310(9) -0.2404(13) 0.077(6) Uani 1 1 d . . . . .
H14A H 0.584949 0.119748 -0.286016 0.115 Uiso 1 1 calc R U . . .
H14B H 0.579243 0.167529 -0.244735 0.115 Uiso 1 1 calc R U . . .
H14C H 0.560805 0.112568 -0.239135 0.115 Uiso 1 1 calc R U . . .
C15 C 0.7260(8) 0.1913(9) -0.2848(11) 0.071(5) Uani 1 1 d . . . . .
C16 C 0.763(2) 0.236(2) -0.256(4) 0.096(17) Uiso 0.5 1 d . . P A 1
H16A H 0.749203 0.265512 -0.247654 0.144 Uiso 0.5 1 calc R U P A 1
H16B H 0.768796 0.243307 -0.295989 0.144 Uiso 0.5 1 calc R U P A 1
H16C H 0.795160 0.226204 -0.206379 0.144 Uiso 0.5 1 calc R U P A 1
C17 C 0.6736(18) 0.206(2) -0.365(3) 0.071(11) Uiso 0.5 1 d . . P A 1
H17A H 0.658661 0.234263 -0.355663 0.106 Uiso 0.5 1 calc R U P A 1
H17B H 0.650926 0.176320 -0.383690 0.106 Uiso 0.5 1 calc R U P A 1
H17C H 0.678838 0.215123 -0.404665 0.106 Uiso 0.5 1 calc R U P A 1
C18 C 0.7464(18) 0.144(3) -0.294(3) 0.089(17) Uani 0.5 1 d . . P A 1
H18A H 0.750590 0.148646 -0.335708 0.134 Uiso 0.5 1 calc R U P A 1
H18B H 0.723003 0.116269 -0.307028 0.134 Uiso 0.5 1 calc R U P A 1
H18C H 0.779060 0.136718 -0.243747 0.134 Uiso 0.5 1 calc R U P A 1
C16A C 0.7746(19) 0.217(2) -0.255(3) 0.078(13) Uiso 0.5 1 d . . P A 2
H16D H 0.801603 0.202823 -0.203699 0.118 Uiso 0.5 1 calc R U P A 2
H16E H 0.771521 0.253682 -0.248798 0.118 Uiso 0.5 1 calc R U P A 2
H16F H 0.782603 0.212405 -0.292707 0.118 Uiso 0.5 1 calc R U P A 2
C17A C 0.6890(17) 0.2208(19) -0.351(3) 0.067(11) Uiso 0.5 1 d . . P A 2
H17D H 0.655388 0.207969 -0.371403 0.101 Uiso 0.5 1 calc R U P A 2
H17E H 0.694096 0.218474 -0.392420 0.101 Uiso 0.5 1 calc R U P A 2
H17F H 0.691805 0.256355 -0.334977 0.101 Uiso 0.5 1 calc R U P A 2
C18A C 0.725(2) 0.136(2) -0.319(3) 0.075(14) Uiso 0.5 1 d . . P A 2
H18D H 0.750877 0.114136 -0.276055 0.112 Uiso 0.5 1 calc R U P A 2
H18E H 0.730925 0.139152 -0.359334 0.112 Uiso 0.5 1 calc R U P A 2
H18F H 0.691661 0.120110 -0.343088 0.112 Uiso 0.5 1 calc R U P A 2
C19 C 0.8554(6) 0.0449(7) 0.3266(10) 0.056(4) Uani 1 1 d . . . . .
C20 C 0.8320(8) 0.000000 0.2791(14) 0.054(5) Uani 1 2 d S T P . .
H20A H 0.801066 0.000000 0.223191 0.064 Uiso 1 2 calc R U P . .
C21 C 0.8950(6) 0.0261(8) 0.4031(9) 0.062(5) Uani 1 1 d . . . . .
H21 H 0.916841 0.047665 0.451121 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8357(7) 0.0971(8) 0.3048(11) 0.064(5) Uani 1 1 d . . . . .
C23 C 0.8762(9) 0.1367(12) 0.3570(14) 0.098(8) Uani 1 1 d . . . . .
H23A H 0.884871 0.135252 0.410405 0.146 Uiso 1 1 calc R U . . .
H23B H 0.863431 0.170594 0.334702 0.146 Uiso 1 1 calc R U . . .
H23C H 0.906300 0.129607 0.359369 0.146 Uiso 1 1 calc R U . . .
C24 C 0.7949(8) 0.1007(10) 0.3193(15) 0.085(6) Uani 1 1 d . . . . .
H24A H 0.767314 0.077374 0.283641 0.128 Uiso 1 1 calc R U . . .
H24B H 0.781984 0.135562 0.309124 0.128 Uiso 1 1 calc R U . . .
H24C H 0.809639 0.091626 0.374197 0.128 Uiso 1 1 calc R U . . .
C25 C 0.8107(8) 0.1105(8) 0.2179(12) 0.072(5) Uani 1 1 d . . . . .
H25A H 0.836536 0.112967 0.208597 0.108 Uiso 1 1 calc R U . . .
H25B H 0.793300 0.143176 0.205693 0.108 Uiso 1 1 calc R U . . .
H25C H 0.786420 0.084049 0.183940 0.108 Uiso 1 1 calc R U . . .
C26 C 1.0906(7) 0.2067(9) 0.3323(10) 0.069(5) Uani 1 1 d . . . . .
C27 C 1.0444(7) 0.2260(8) 0.2669(10) 0.062(4) Uani 1 1 d . . . . .
H27A H 1.011609 0.223058 0.259480 0.075 Uiso 1 1 calc R U . . .
C28 C 1.0520(7) 0.2549(7) 0.2189(11) 0.058(4) Uani 1 1 d . . . . .
C29 C 1.1049(7) 0.2537(8) 0.2556(11) 0.063(5) Uani 1 1 d . . . . .
H29A H 1.122921 0.273599 0.238712 0.076 Uiso 1 1 calc R U . . .
C30 C 1.1280(7) 0.2240(7) 0.3254(9) 0.061(5) Uani 1 1 d . . . . .
H30A H 1.165115 0.219051 0.365517 0.073 Uiso 1 1 calc R U . . .
C31 C 1.0585(8) 0.1442(10) 0.3871(13) 0.084(6) Uani 1 1 d . . . . .
H31D H 1.063395 0.135312 0.436568 0.125 Uiso 0.6 1 calc R U P B 1
H31E H 1.023342 0.154263 0.347597 0.125 Uiso 0.6 1 calc R U P B 1
H31F H 1.066331 0.114714 0.367639 0.125 Uiso 0.6 1 calc R U P B 1
H31A H 1.050222 0.117523 0.348535 0.125 Uiso 0.4 1 calc R U P C 2
H31B H 1.062542 0.129056 0.433210 0.125 Uiso 0.4 1 calc R U P C 2
H31C H 1.031171 0.169233 0.362868 0.125 Uiso 0.4 1 calc R U P C 2
C32 C 1.0942(13) 0.1894(14) 0.4021(15) 0.054(7) Uani 0.6 1 d . . P D 1
C33 C 1.1491(12) 0.1641(14) 0.459(2) 0.069(8) Uiso 0.6 1 d . . P D 1
H33A H 1.154073 0.151735 0.507364 0.104 Uiso 0.6 1 calc R U P D 1
H33B H 1.151911 0.135707 0.431844 0.104 Uiso 0.6 1 calc R U P D 1
H33C H 1.174909 0.189584 0.473174 0.104 Uiso 0.6 1 calc R U P D 1
C34 C 1.0919(17) 0.2303(19) 0.448(3) 0.096(12) Uiso 0.6 1 d . . P D 1
H34A H 1.094569 0.215634 0.493031 0.144 Uiso 0.6 1 calc R U P D 1
H34B H 1.119842 0.254008 0.466742 0.144 Uiso 0.6 1 calc R U P D 1
H34C H 1.059867 0.248473 0.414016 0.144 Uiso 0.6 1 calc R U P D 1
C32A C 1.1054(18) 0.169(2) 0.412(3) 0.050(12) Uiso 0.4 1 d . . P D 2
C33A C 1.151(3) 0.130(3) 0.446(4) 0.10(2) Uiso 0.4 1 d . . P D 2
H33D H 1.141062 0.103038 0.407389 0.156 Uiso 0.4 1 calc R U P D 2
H33E H 1.180456 0.147856 0.456956 0.156 Uiso 0.4 1 calc R U P D 2
H33F H 1.158970 0.115124 0.495236 0.156 Uiso 0.4 1 calc R U P D 2
C34A C 1.120(3) 0.209(3) 0.469(4) 0.095(18) Uiso 0.4 1 d . . P D 2
H34D H 1.151216 0.224619 0.483568 0.143 Uiso 0.4 1 calc R U P D 2
H34E H 1.093128 0.234787 0.445483 0.143 Uiso 0.4 1 calc R U P D 2
H34F H 1.124500 0.194610 0.515824 0.143 Uiso 0.4 1 calc R U P D 2
C35 C 1.0160(7) 0.2940(8) 0.1566(11) 0.064(4) Uani 1 1 d . . . . .
C36 C 0.959(2) 0.271(2) 0.105(4) 0.073(16) Uiso 0.5 1 d . . P E 1
H36A H 0.958504 0.239049 0.079698 0.110 Uiso 0.5 1 calc R U P E 1
H36B H 0.935902 0.295222 0.064232 0.110 Uiso 0.5 1 calc R U P E 1
H36C H 0.949233 0.263858 0.139718 0.110 Uiso 0.5 1 calc R U P E 1
C37 C 1.021(2) 0.345(2) 0.191(4) 0.100(17) Uiso 0.5 1 d . . P E 1
H37A H 1.018419 0.341684 0.235210 0.150 Uiso 0.5 1 calc R U P E 1
H37B H 0.994413 0.367345 0.150823 0.150 Uiso 0.5 1 calc R U P E 1
H37C H 1.054049 0.359410 0.210938 0.150 Uiso 0.5 1 calc R U P E 1
C38 C 1.0284(16) 0.3058(18) 0.096(3) 0.067(10) Uiso 0.5 1 d . . P E 1
H38A H 1.065026 0.306376 0.124162 0.101 Uiso 0.5 1 calc R U P E 1
H38B H 1.014308 0.338903 0.071434 0.101 Uiso 0.5 1 calc R U P E 1
H38C H 1.013675 0.279400 0.055317 0.101 Uiso 0.5 1 calc R U P E 1
C36A C 0.965(3) 0.277(3) 0.096(4) 0.09(2) Uiso 0.5 1 d . . P E 2
H36D H 0.941161 0.304150 0.084163 0.132 Uiso 0.5 1 calc R U P E 2
H36E H 0.957407 0.246928 0.114683 0.132 Uiso 0.5 1 calc R U P E 2
H36F H 0.962039 0.268356 0.047856 0.132 Uiso 0.5 1 calc R U P E 2
C37A C 1.010(2) 0.334(2) 0.204(3) 0.083(13) Uiso 0.5 1 d . . P E 2
H37D H 1.042842 0.346619 0.248262 0.125 Uiso 0.5 1 calc R U P E 2
H37E H 0.992329 0.319084 0.224546 0.125 Uiso 0.5 1 calc R U P E 2
H37F H 0.989682 0.362915 0.169361 0.125 Uiso 0.5 1 calc R U P E 2
C38A C 1.0421(18) 0.3206(19) 0.128(3) 0.076(11) Uiso 0.5 1 d . . P E 2
H38D H 1.078315 0.321819 0.170625 0.114 Uiso 0.5 1 calc R U P E 2
H38E H 1.028981 0.355274 0.112288 0.114 Uiso 0.5 1 calc R U P E 2
H38F H 1.036268 0.302340 0.082724 0.114 Uiso 0.5 1 calc R U P E 2
N1S N 1.1665(17) 0.3365(19) 0.212(3) 0.059(11) Uiso 0.3 1 d . . P . .
C11S C 1.158(2) 0.354(2) 0.148(3) 0.066(15) Uiso 0.3 1 d D . P . .
C12S C 1.131(3) 0.390(3) 0.077(4) 0.08(2) Uiso 0.3 1 d D . P . .
H12D H 1.095415 0.394102 0.057207 0.127 Uiso 0.3 1 calc R U P . .
H12E H 1.131769 0.375526 0.034770 0.127 Uiso 0.3 1 calc R U P . .
H12F H 1.147247 0.423268 0.092081 0.127 Uiso 0.3 1 calc R U P . .
N2S N 0.527(3) 0.000000 -0.374(5) 0.040(17) Uiso 0.2 2 d S . P . .
C21S C 0.516(5) 0.000000 -0.344(8) 0.07(3) Uiso 0.2 2 d DS . P . .
C22S C 0.508(8) 0.000000 -0.278(10) 0.11(6) Uiso 0.2 2 d DS . P . .
H22A H 0.498158 -0.034122 -0.273460 0.164 Uiso 0.1 1 calc R U P . .
H22B H 0.481203 0.024156 -0.292169 0.164 Uiso 0.1 1 calc R U P . .
H22C H 0.539255 0.009966 -0.228113 0.164 Uiso 0.1 1 calc R U P . .
N31S N 1.266(2) 0.192(3) 0.467(4) 0.086(17) Uiso 0.3 1 d . . P F 1
C31S C 1.271(2) 0.195(3) 0.515(3) 0.050(12) Uiso 0.3 1 d D . P F 1
C32S C 1.287(4) 0.170(4) 0.593(5) 0.12(3) Uiso 0.3 1 d D . P F 1
H32A H 1.283066 0.194832 0.624173 0.180 Uiso 0.3 1 calc R U P F 1
H32B H 1.265363 0.140632 0.581485 0.180 Uiso 0.3 1 calc R U P F 1
H32C H 1.321986 0.159390 0.622711 0.180 Uiso 0.3 1 calc R U P F 1
N32S N 1.321(3) 0.143(3) 0.579(4) 0.093(19) Uiso 0.3 1 d . . P G 2
C33S C 1.291(3) 0.175(4) 0.532(5) 0.09(2) Uiso 0.3 1 d . . P G 2
C34S C 1.2662(14) 0.2189(17) 0.495(2) 0.029(7) Uiso 0.3 1 d . . P G 2
H34G H 1.234219 0.210932 0.444160 0.043 Uiso 0.3 1 calc R U P G 2
H34H H 1.259695 0.238046 0.527972 0.043 Uiso 0.3 1 calc R U P G 2
H34I H 1.287161 0.239324 0.485603 0.043 Uiso 0.3 1 calc R U P G 2
N4S N 0.500000 0.282(3) -0.500000 0.09(3) Uiso 0.3 2 d DS . P H 3
C41S C 0.486(3) 0.247(3) -0.531(5) 0.042(19) Uiso 0.15 1 d D . P H 3
C42S C 0.453(4) 0.213(4) -0.568(6) 0.05(2) Uiso 0.15 1 d . . P H 3
H42A H 0.431474 0.221496 -0.624198 0.076 Uiso 0.15 1 calc R U P H 3
H42B H 0.468534 0.180075 -0.559531 0.076 Uiso 0.15 1 calc R U P H 3
H42C H 0.431999 0.212370 -0.548315 0.076 Uiso 0.15 1 calc R U P H 3
C1S C 0.438(6) 0.124(5) -0.497(8) 0.05(3) Uiso 0.1 1 d D . P . .
H1SA H 0.470186 0.105289 -0.459778 0.059 Uiso 0.1 1 calc R U P I 1
H1SB H 0.412086 0.098462 -0.532216 0.059 Uiso 0.1 1 calc R U P I 1
Cl11 Cl 0.446(5) 0.167(5) -0.554(7) 0.09(3) Uiso 0.05 1 d D . P J 1
Cl12 Cl 0.417(4) 0.162(5) -0.430(7) 0.08(3) Uiso 0.05 1 d . . P J 1
Cl13 Cl 0.422(4) 0.139(4) -0.574(6) 0.07(2) Uiso 0.05 1 d . . P J 2
Cl14 Cl 0.457(3) 0.149(3) -0.422(5) 0.056(17) Uiso 0.05 1 d . . P J 2
N5S N 1.331(9) 0.000000 0.778(15) 0.08(6) Uiso 0.1 2 d S . P K 1
C51S C 1.311(4) 0.000000 0.719(7) 0.01(2) Uiso 0.1 2 d S . P K 1
C52S C 1.274(6) 0.000000 0.612(10) 0.03(3) Uiso 0.1 2 d S . P K 1
H52A H 1.257820 0.031990 0.592220 0.051 Uiso 0.05 1 d . U P L 1
H52B H 1.252700 -0.028490 0.591440 0.051 Uiso 0.05 1 d . U P M 1
H52C H 1.299530 0.000000 0.598560 0.051 Uiso 0.1 2 d S U P N 1
N6S N 0.400(5) 0.103(6) -0.434(8) 0.09(4) Uiso 0.15 1 d . . P J 3
C61S C 0.426(5) 0.128(6) -0.429(8) 0.07(3) Uiso 0.15 1 d . . P J 3
C62S C 0.425(4) 0.104(5) -0.486(7) 0.06(3) Uiso 0.15 1 d . . P J 3
H62A H 0.415995 0.073865 -0.519207 0.088 Uiso 0.15 1 calc R U P J 3
H62B H 0.448981 0.094518 -0.430255 0.088 Uiso 0.15 1 calc R U P J 3
H62C H 0.395200 0.119236 -0.495121 0.088 Uiso 0.15 1 calc R U P J 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P10 2.245(4) 2_755 ?
Cu1 P1 2.439(5) . ?
Cu1 I1 2.589(3) . ?
Cu1 I6 2.674(3) . ?
Cu1 Cu1 2.890(6) 6 ?
Cu2 P2 2.278(5) 6 ?
Cu2 P2 2.278(5) . ?
Cu2 I2B 2.507(4) . ?
Cu2 I2B 2.507(4) 6 ?
Cu2 I6 2.700(4) . ?
Cu3 P5 2.289(6) . ?
Cu3 P3 2.328(5) . ?
Cu3 P3 2.328(5) 6 ?
Cu3 I3 2.527(3) . ?
Cu4 P8 2.284(4) . ?
Cu4 P6 2.304(5) . ?
Cu4 P4 2.310(5) . ?
Cu4 I4 2.521(3) . ?
Cu5 P9 2.361(5) 6 ?
Cu5 P9 2.361(5) . ?
Cu5 P7 2.373(6) . ?
Cu5 I5 2.534(4) . ?
I2B I2B 0.28(4) 6 ?
Ta1 C1 2.088(19) . ?
Ta1 C2 2.121(19) . ?
Ta1 C7 2.360(18) . ?
Ta1 C6 2.394(13) . ?
Ta1 C10 2.398(15) . ?
Ta1 C9 2.411(15) . ?
Ta1 C8 2.42(2) . ?
Ta1 P2 2.591(5) . ?
Ta1 P4 2.639(4) . ?
Ta1 P3 2.647(5) . ?
Ta1 P1 2.674(4) . ?
Ta2 C3 2.09(2) . ?
Ta2 C3 2.09(2) 6 ?
Ta2 C21 2.382(13) 6 ?
Ta2 C21 2.382(13) . ?
Ta2 C20 2.383(19) . ?
Ta2 C19 2.427(14) . ?
Ta2 C19 2.427(14) 6 ?
Ta2 P5 2.616(5) . ?
Ta2 P6 2.627(4) . ?
Ta2 P6 2.627(4) 6 ?
Ta2 P7 2.687(5) . ?
Ta3 C5 2.093(18) . ?
Ta3 C4 2.11(3) . ?
Ta3 C27 2.361(17) . ?
Ta3 C28 2.383(18) . ?
Ta3 C26 2.402(17) . ?
Ta3 C29 2.405(18) . ?
Ta3 C30 2.421(15) . ?
Ta3 P8 2.582(4) . ?
Ta3 P10 2.659(5) . ?
Ta3 P9 2.663(5) . ?
Ta3 P11 2.667(4) . ?
P1 P2 2.142(6) . ?
P1 P4 2.165(6) . ?
P2 P3 2.136(6) . ?
P3 P4 2.163(6) . ?
P5 P6 2.142(6) . ?
P5 P6 2.142(6) 6 ?
P6 P7 2.151(6) . ?
P8 P9 2.140(6) . ?
P8 P11 2.148(5) . ?
P9 P10 2.165(5) . ?
P10 P11 2.176(6) . ?
C1 O1 1.13(2) . ?
C2 O2 1.10(2) . ?
C3 O3 1.12(2) . ?
C4 O4 1.13(3) . ?
C5 O5 1.13(2) . ?
C6 C10 1.40(3) . ?
C6 C7 1.45(3) . ?
C6 C11 1.54(3) . ?
C7 C8 1.39(3) . ?
C8 C9 1.43(3) . ?
C8 C15 1.54(3) . ?
C9 C10 1.44(3) . ?
C11 C12 1.53(3) . ?
C11 C13 1.56(3) . ?
C11 C14 1.56(3) . ?
C15 C17A 1.42(5) . ?
C15 C18 1.47(7) . ?
C15 C16A 1.49(5) . ?
C15 C16 1.53(6) . ?
C15 C17 1.59(5) . ?
C15 C18A 1.62(6) . ?
C19 C21 1.43(2) . ?
C19 C20 1.44(2) . ?
C19 C22 1.47(3) . ?
C21 C21 1.37(4) 6 ?
C22 C23 1.53(3) . ?
C22 C25 1.53(3) . ?
C22 C24 1.55(2) . ?
C26 C30 1.40(2) . ?
C26 C27 1.41(3) . ?
C26 C32 1.47(3) . ?
C26 C32A 1.74(6) . ?
C27 C28 1.40(2) . ?
C28 C29 1.43(2) . ?
C28 C35 1.53(3) . ?
C29 C30 1.42(3) . ?
C31 C32A 1.46(5) . ?
C31 C32 1.57(4) . ?
C32 C34 1.47(6) . ?
C32 C33 1.61(5) . ?
C32A C34A 1.44(8) . ?
C32A C33A 1.60(9) . ?
C35 C36A 1.45(7) . ?
C35 C38A 1.48(5) . ?
C35 C37 1.49(6) . ?
C35 C37A 1.55(6) . ?
C35 C38 1.58(4) . ?
C35 C36 1.63(6) . ?
N1S C11S 1.28(7) . ?
C11S C12S 1.53(2) . ?
N2S C21S 0.89(13) . ?
C21S C22S 1.54(2) . ?
N31S C31S 0.92(8) . ?
C31S C32S 1.54(2) . ?
N32S C33S 1.22(11) . ?
C33S C34S 1.36(11) . ?
C34S C34S 2.04(8) 7_756 ?
N4S C41S 1.08(3) 2_654 ?
N4S C41S 1.08(3) . ?
C41S C41S 1.05(17) 2_654 ?
C41S C42S 1.25(13) . ?
C41S C42S 2.04(13) 2_654 ?
C1S C62S 0.78(14) . ?
C1S Cl13 1.45(16) . ?
C1S Cl14 1.46(17) . ?
C1S C61S 1.69(18) . ?
C1S Cl11 1.78(3) . ?
C1S Cl12 2.15(19) . ?
N5S C51S 1.0(3) . ?
C51S C52S 1.8(2) . ?
N6S C61S 1.04(17) . ?
N6S C62S 1.73(18) . ?
C61S C62S 1.34(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P10 Cu1 P1 118.3(2) 2_755 . ?
P10 Cu1 I1 121.84(16) 2_755 . ?
P1 Cu1 I1 98.52(13) . . ?
P10 Cu1 I6 103.68(15) 2_755 . ?
P1 Cu1 I6 103.98(14) . . ?
I1 Cu1 I6 109.31(11) . . ?
P10 Cu1 Cu1 113.58(15) 2_755 6 ?
P1 Cu1 Cu1 127.89(13) . 6 ?
I1 Cu1 Cu1 56.08(7) . 6 ?
I6 Cu1 Cu1 57.29(6) . 6 ?
P2 Cu2 P2 94.6(3) 6 . ?
P2 Cu2 I2B 119.7(4) 6 . ?
P2 Cu2 I2B 125.2(4) . . ?
P2 Cu2 I2B 125.2(4) 6 6 ?
P2 Cu2 I2B 119.7(4) . 6 ?
I2B Cu2 I2B 6.3(8) . 6 ?
P2 Cu2 I6 97.14(14) 6 . ?
P2 Cu2 I6 97.15(14) . . ?
I2B Cu2 I6 117.10(15) . . ?
I2B Cu2 I6 117.10(15) 6 . ?
P5 Cu3 P3 97.19(16) . . ?
P5 Cu3 P3 97.19(16) . 6 ?
P3 Cu3 P3 101.0(3) . 6 ?
P5 Cu3 I3 122.46(19) . . ?
P3 Cu3 I3 117.32(13) . . ?
P3 Cu3 I3 117.32(13) 6 . ?
P8 Cu4 P6 102.47(18) . . ?
P8 Cu4 P4 103.97(16) . . ?
P6 Cu4 P4 99.62(18) . . ?
P8 Cu4 I4 117.90(15) . . ?
P6 Cu4 I4 113.86(14) . . ?
P4 Cu4 I4 116.55(15) . . ?
P9 Cu5 P9 109.0(3) 6 . ?
P9 Cu5 P7 102.52(17) 6 . ?
P9 Cu5 P7 102.51(17) . . ?
P9 Cu5 I5 115.74(15) 6 . ?
P9 Cu5 I5 115.74(15) . . ?
P7 Cu5 I5 109.7(2) . . ?
Cu1 I1 Cu1 67.85(13) . 6 ?
I2B I2B Cu2 86.9(4) 6 . ?
Cu1 I6 Cu1 65.42(13) 6 . ?
Cu1 I6 Cu2 99.86(9) 6 . ?
Cu1 I6 Cu2 99.86(9) . . ?
C1 Ta1 C2 87.6(7) . . ?
C1 Ta1 C7 122.7(7) . . ?
C2 Ta1 C7 126.5(7) . . ?
C1 Ta1 C6 87.3(7) . . ?
C2 Ta1 C6 131.2(7) . . ?
C7 Ta1 C6 35.5(6) . . ?
C1 Ta1 C10 75.1(7) . . ?
C2 Ta1 C10 98.2(7) . . ?
C7 Ta1 C10 57.4(6) . . ?
C6 Ta1 C10 34.1(7) . . ?
C1 Ta1 C9 100.1(7) . . ?
C2 Ta1 C9 75.4(7) . . ?
C7 Ta1 C9 57.8(7) . . ?
C6 Ta1 C9 57.9(6) . . ?
C10 Ta1 C9 34.8(6) . . ?
C1 Ta1 C8 131.3(8) . . ?
C2 Ta1 C8 92.6(7) . . ?
C7 Ta1 C8 33.9(7) . . ?
C6 Ta1 C8 57.2(6) . . ?
C10 Ta1 C8 56.7(6) . . ?
C9 Ta1 C8 34.5(7) . . ?
C1 Ta1 P2 123.4(6) . . ?
C2 Ta1 P2 124.5(5) . . ?
C7 Ta1 P2 77.4(5) . . ?
C6 Ta1 P2 98.1(5) . . ?
C10 Ta1 P2 131.4(5) . . ?
C9 Ta1 P2 130.2(5) . . ?
C8 Ta1 P2 95.9(5) . . ?
C1 Ta1 P4 76.9(6) . . ?
C2 Ta1 P4 76.2(5) . . ?
C7 Ta1 P4 146.9(5) . . ?
C6 Ta1 P4 148.1(5) . . ?
C10 Ta1 P4 151.7(5) . . ?
C9 Ta1 P4 151.6(5) . . ?
C8 Ta1 P4 149.8(4) . . ?
P2 Ta1 P4 69.47(14) . . ?
C1 Ta1 P3 75.4(6) . . ?
C2 Ta1 P3 124.2(5) . . ?
C7 Ta1 P3 106.9(5) . . ?
C6 Ta1 P3 101.2(5) . . ?
C10 Ta1 P3 126.3(5) . . ?
C9 Ta1 P3 159.0(5) . . ?
C8 Ta1 P3 137.9(5) . . ?
P2 Ta1 P3 48.13(13) . . ?
P4 Ta1 P3 48.31(13) . . ?
C1 Ta1 P1 124.8(6) . . ?
C2 Ta1 P1 76.6(5) . . ?
C7 Ta1 P1 108.6(4) . . ?
C6 Ta1 P1 141.3(5) . . ?
C10 Ta1 P1 158.5(5) . . ?
C9 Ta1 P1 125.1(4) . . ?
C8 Ta1 P1 102.3(5) . . ?
P2 Ta1 P1 47.99(14) . . ?
P4 Ta1 P1 48.09(12) . . ?
P3 Ta1 P1 71.38(13) . . ?
C3 Ta2 C3 87.8(11) . 6 ?
C3 Ta2 C21 99.3(6) . 6 ?
C3 Ta2 C21 76.2(6) 6 6 ?
C3 Ta2 C21 76.2(6) . . ?
C3 Ta2 C21 99.3(6) 6 . ?
C21 Ta2 C21 33.5(10) 6 . ?
C3 Ta2 C20 124.6(6) . . ?
C3 Ta2 C20 124.6(6) 6 . ?
C21 Ta2 C20 56.9(6) 6 . ?
C21 Ta2 C20 56.9(6) . . ?
C3 Ta2 C19 89.8(6) . . ?
C3 Ta2 C19 132.2(6) 6 . ?
C21 Ta2 C19 57.1(6) 6 . ?
C21 Ta2 C19 34.6(6) . . ?
C20 Ta2 C19 34.9(5) . . ?
C3 Ta2 C19 132.2(6) . 6 ?
C3 Ta2 C19 89.8(6) 6 6 ?
C21 Ta2 C19 34.6(6) 6 6 ?
C21 Ta2 C19 57.1(6) . 6 ?
C20 Ta2 C19 34.9(5) . 6 ?
C19 Ta2 C19 58.3(9) . 6 ?
C3 Ta2 P5 123.6(5) . . ?
C3 Ta2 P5 123.6(5) 6 . ?
C21 Ta2 P5 130.8(4) 6 . ?
C21 Ta2 P5 130.8(4) . . ?
C20 Ta2 P5 77.8(6) . . ?
C19 Ta2 P5 96.8(4) . . ?
C19 Ta2 P5 96.8(4) 6 . ?
C3 Ta2 P6 75.5(5) . . ?
C3 Ta2 P6 123.6(4) 6 . ?
C21 Ta2 P6 158.6(5) 6 . ?
C21 Ta2 P6 126.6(5) . . ?
C20 Ta2 P6 108.5(4) . . ?
C19 Ta2 P6 101.7(4) . . ?
C19 Ta2 P6 140.1(4) 6 . ?
P5 Ta2 P6 48.24(12) . . ?
C3 Ta2 P6 123.6(4) . 6 ?
C3 Ta2 P6 75.5(5) 6 6 ?
C21 Ta2 P6 126.6(5) 6 6 ?
C21 Ta2 P6 158.6(5) . 6 ?
C20 Ta2 P6 108.5(4) . 6 ?
C19 Ta2 P6 140.1(4) . 6 ?
C19 Ta2 P6 101.7(4) 6 6 ?
P5 Ta2 P6 48.24(12) . 6 ?
P6 Ta2 P6 70.9(2) . 6 ?
C3 Ta2 P7 76.2(4) . . ?
C3 Ta2 P7 76.2(4) 6 . ?
C21 Ta2 P7 152.1(4) 6 . ?
C21 Ta2 P7 152.1(4) . . ?
C20 Ta2 P7 147.3(6) . . ?
C19 Ta2 P7 148.4(4) . . ?
C19 Ta2 P7 148.4(4) 6 . ?
P5 Ta2 P7 69.55(17) . . ?
P6 Ta2 P7 47.74(12) . . ?
P6 Ta2 P7 47.74(12) 6 . ?
C5 Ta3 C4 92.6(7) . . ?
C5 Ta3 C27 121.4(7) . . ?
C4 Ta3 C27 122.9(7) . . ?
C5 Ta3 C28 87.1(6) . . ?
C4 Ta3 C28 132.2(7) . . ?
C27 Ta3 C28 34.3(6) . . ?
C5 Ta3 C26 130.2(7) . . ?
C4 Ta3 C26 88.5(8) . . ?
C27 Ta3 C26 34.4(7) . . ?
C28 Ta3 C26 57.6(7) . . ?
C5 Ta3 C29 74.0(6) . . ?
C4 Ta3 C29 99.8(8) . . ?
C27 Ta3 C29 56.7(6) . . ?
C28 Ta3 C29 34.7(6) . . ?
C26 Ta3 C29 56.9(6) . . ?
C5 Ta3 C30 99.0(6) . . ?
C4 Ta3 C30 75.6(8) . . ?
C27 Ta3 C30 56.3(6) . . ?
C28 Ta3 C30 57.3(7) . . ?
C26 Ta3 C30 33.8(6) . . ?
C29 Ta3 C30 34.2(6) . . ?
C5 Ta3 P8 122.6(5) . . ?
C4 Ta3 P8 120.0(6) . . ?
C27 Ta3 P8 80.9(5) . . ?
C28 Ta3 P8 99.4(4) . . ?
C26 Ta3 P8 98.8(4) . . ?
C29 Ta3 P8 133.7(4) . . ?
C30 Ta3 P8 132.4(4) . . ?
C5 Ta3 P10 75.1(5) . . ?
C4 Ta3 P10 77.4(6) . . ?
C27 Ta3 P10 149.6(5) . . ?
C28 Ta3 P10 146.8(4) . . ?
C26 Ta3 P10 152.0(6) . . ?
C29 Ta3 P10 148.8(4) . . ?
C30 Ta3 P10 152.1(5) . . ?
P8 Ta3 P10 68.87(13) . . ?
C5 Ta3 P9 122.8(5) . . ?
C4 Ta3 P9 72.3(6) . . ?
C27 Ta3 P9 112.4(5) . . ?
C28 Ta3 P9 143.3(4) . . ?
C26 Ta3 P9 104.8(5) . . ?
C29 Ta3 P9 160.9(4) . . ?
C30 Ta3 P9 127.3(4) . . ?
P8 Ta3 P9 48.13(14) . . ?
P10 Ta3 P9 48.01(12) . . ?
C5 Ta3 P11 74.3(5) . . ?
C4 Ta3 P11 125.7(6) . . ?
C27 Ta3 P11 108.1(5) . . ?
C28 Ta3 P11 100.3(5) . . ?
C26 Ta3 P11 139.8(4) . . ?
C29 Ta3 P11 124.8(5) . . ?
C30 Ta3 P11 157.3(5) . . ?
P8 Ta3 P11 48.29(12) . . ?
P10 Ta3 P11 48.23(14) . . ?
P9 Ta3 P11 72.07(14) . . ?
P2 P1 P4 87.6(2) . . ?
P2 P1 Cu1 100.1(2) . . ?
P4 P1 Cu1 122.1(2) . . ?
P2 P1 Ta1 64.00(15) . . ?
P4 P1 Ta1 65.12(15) . . ?
Cu1 P1 Ta1 163.2(2) . . ?
P3 P2 P1 93.0(2) . . ?
P3 P2 Cu2 131.4(3) . . ?
P1 P2 Cu2 126.9(2) . . ?
P3 P2 Ta1 67.29(18) . . ?
P1 P2 Ta1 68.02(18) . . ?
Cu2 P2 Ta1 146.9(2) . . ?
P2 P3 P4 87.8(2) . . ?
P2 P3 Cu3 125.1(3) . . ?
P4 P3 Cu3 128.6(2) . . ?
P2 P3 Ta1 64.58(17) . . ?
P4 P3 Ta1 65.66(17) . . ?
Cu3 P3 Ta1 159.23(19) . . ?
P3 P4 P1 91.6(2) . . ?
P3 P4 Cu4 127.7(2) . . ?
P1 P4 Cu4 134.9(2) . . ?
P3 P4 Ta1 66.03(16) . . ?
P1 P4 Ta1 66.79(16) . . ?
Cu4 P4 Ta1 143.6(2) . . ?
P6 P5 P6 90.6(3) . 6 ?
P6 P5 Cu3 132.49(18) . . ?
P6 P5 Cu3 132.49(18) 6 . ?
P6 P5 Ta2 66.14(18) . . ?
P6 P5 Ta2 66.14(18) 6 . ?
Cu3 P5 Ta2 141.3(2) . . ?
P5 P6 P7 89.6(2) . . ?
P5 P6 Cu4 126.2(2) . . ?
P7 P6 Cu4 128.1(2) . . ?
P5 P6 Ta2 65.62(18) . . ?
P7 P6 Ta2 67.61(18) . . ?
Cu4 P6 Ta2 155.6(2) . . ?
P6 P7 P6 90.1(3) . 6 ?
P6 P7 Cu5 128.41(19) . . ?
P6 P7 Cu5 128.41(18) 6 . ?
P6 P7 Ta2 64.65(17) . . ?
P6 P7 Ta2 64.65(17) 6 . ?
Cu5 P7 Ta2 155.7(3) . . ?
P9 P8 P11 94.0(2) . . ?
P9 P8 Cu4 131.9(2) . . ?
P11 P8 Cu4 127.9(2) . . ?
P9 P8 Ta3 67.92(16) . . ?
P11 P8 Ta3 67.91(16) . . ?
Cu4 P8 Ta3 143.2(2) . . ?
P8 P9 P10 87.0(2) . . ?
P8 P9 Cu5 125.6(2) . . ?
P10 P9 Cu5 135.7(3) . . ?
P8 P9 Ta3 63.94(17) . . ?
P10 P9 Ta3 65.89(18) . . ?
Cu5 P9 Ta3 151.0(2) . . ?
P9 P10 P11 92.5(2) . . ?
P9 P10 Cu1 131.5(3) . 2_755 ?
P11 P10 Cu1 135.8(2) . 2_755 ?
P9 P10 Ta3 66.10(17) . . ?
P11 P10 Ta3 66.06(17) . . ?
Cu1 P10 Ta3 129.2(2) 2_755 . ?
P8 P11 P10 86.5(2) . . ?
P8 P11 Ta3 63.79(15) . . ?
P10 P11 Ta3 65.71(16) . . ?
O1 C1 Ta1 177.7(19) . . ?
O2 C2 Ta1 179.4(17) . . ?
O3 C3 Ta2 176.4(14) . . ?
O4 C4 Ta3 176(2) . . ?
O5 C5 Ta3 175.8(15) . . ?
C10 C6 C7 106.6(16) . . ?
C10 C6 C11 128.4(17) . . ?
C7 C6 C11 123.9(18) . . ?
C10 C6 Ta1 73.1(9) . . ?
C7 C6 Ta1 71.0(9) . . ?
C11 C6 Ta1 130.3(12) . . ?
C8 C7 C6 108.2(18) . . ?
C8 C7 Ta1 75.3(11) . . ?
C6 C7 Ta1 73.5(9) . . ?
C7 C8 C9 109.5(17) . . ?
C7 C8 C15 127(2) . . ?
C9 C8 C15 122.4(18) . . ?
C7 C8 Ta1 70.8(11) . . ?
C9 C8 Ta1 72.5(11) . . ?
C15 C8 Ta1 130.5(12) . . ?
C8 C9 C10 105.6(17) . . ?
C8 C9 Ta1 73.0(9) . . ?
C10 C9 Ta1 72.1(9) . . ?
C6 C10 C9 109.9(17) . . ?
C6 C10 Ta1 72.8(9) . . ?
C9 C10 Ta1 73.1(8) . . ?
C12 C11 C6 110.8(17) . . ?
C12 C11 C13 111.0(19) . . ?
C6 C11 C13 113.1(15) . . ?
C12 C11 C14 111.3(17) . . ?
C6 C11 C14 104.6(16) . . ?
C13 C11 C14 105.7(17) . . ?
C17A C15 C16A 104(3) . . ?
C18 C15 C16 112(4) . . ?
C17A C15 C8 112(2) . . ?
C18 C15 C8 110(2) . . ?
C16A C15 C8 118(3) . . ?
C16 C15 C8 109(3) . . ?
C18 C15 C17 111(3) . . ?
C16 C15 C17 111(3) . . ?
C8 C15 C17 104(2) . . ?
C17A C15 C18A 106(3) . . ?
C16A C15 C18A 110(3) . . ?
C8 C15 C18A 106(3) . . ?
C21 C19 C20 104.6(17) . . ?
C21 C19 C22 127.9(16) . . ?
C20 C19 C22 126.4(16) . . ?
C21 C19 Ta2 71.0(8) . . ?
C20 C19 Ta2 70.9(10) . . ?
C22 C19 Ta2 131.4(11) . . ?
C19 C20 C19 110(2) . 6 ?
C19 C20 Ta2 74.2(10) . . ?
C19 C20 Ta2 74.2(10) 6 . ?
C21 C21 C19 110.3(11) 6 . ?
C21 C21 Ta2 73.3(5) 6 . ?
C19 C21 Ta2 74.4(8) . . ?
C19 C22 C23 112.2(18) . . ?
C19 C22 C25 114.4(15) . . ?
C23 C22 C25 108.7(19) . . ?
C19 C22 C24 105.7(16) . . ?
C23 C22 C24 107.9(16) . . ?
C25 C22 C24 107.5(17) . . ?
C30 C26 C27 106.9(17) . . ?
C30 C26 C32 130.3(19) . . ?
C27 C26 C32 119(2) . . ?
C30 C26 C32A 121(2) . . ?
C27 C26 C32A 132(2) . . ?
C30 C26 Ta3 73.9(9) . . ?
C27 C26 Ta3 71.2(9) . . ?
C32 C26 Ta3 136.7(19) . . ?
C32A C26 Ta3 121(2) . . ?
C28 C27 C26 110.4(16) . . ?
C28 C27 Ta3 73.7(10) . . ?
C26 C27 Ta3 74.4(11) . . ?
C27 C28 C29 106.3(16) . . ?
C27 C28 C35 127.0(16) . . ?
C29 C28 C35 123.9(16) . . ?
C27 C28 Ta3 72.0(11) . . ?
C29 C28 Ta3 73.5(10) . . ?
C35 C28 Ta3 134.4(12) . . ?
C30 C29 C28 107.9(15) . . ?
C30 C29 Ta3 73.5(10) . . ?
C28 C29 Ta3 71.8(10) . . ?
C26 C30 C29 108.6(17) . . ?
C26 C30 Ta3 72.4(9) . . ?
C29 C30 Ta3 72.2(9) . . ?
C26 C32 C34 115(3) . . ?
C26 C32 C31 115(2) . . ?
C34 C32 C31 111(3) . . ?
C26 C32 C33 105(3) . . ?
C34 C32 C33 107(3) . . ?
C31 C32 C33 102(3) . . ?
C34A C32A C31 112(4) . . ?
C34A C32A C33A 110(5) . . ?
C31 C32A C33A 112(5) . . ?
C34A C32A C26 99(4) . . ?
C31 C32A C26 106(3) . . ?
C33A C32A C26 117(4) . . ?
C36A C35 C38A 116(4) . . ?
C36A C35 C28 117(3) . . ?
C38A C35 C28 109(2) . . ?
C37 C35 C28 112(3) . . ?
C36A C35 C37A 104(4) . . ?
C38A C35 C37A 105(3) . . ?
C28 C35 C37A 104(2) . . ?
C37 C35 C38 102(3) . . ?
C28 C35 C38 112(2) . . ?
C37 C35 C36 115(4) . . ?
C28 C35 C36 109(3) . . ?
C38 C35 C36 106(3) . . ?
N1S C11S C12S 153(6) . . ?
N2S C21S C22S 169(10) . . ?
N31S C31S C32S 148(10) . . ?
N32S C33S C34S 165(9) . . ?
C41S N4S C41S 58(10) 2_654 . ?
C41S C41S N4S 61(5) 2_654 . ?
C41S C41S C42S 125(9) 2_654 . ?
N4S C41S C42S 152(10) . . ?
C41S C41S C42S 30(5) 2_654 2_654 ?
N4S C41S C42S 88(7) . 2_654 ?
C42S C41S C42S 108(9) . 2_654 ?
Cl13 C1S Cl14 136(10) . . ?
C62S C1S C61S 51(10) . . ?
Cl11 C1S Cl12 112(9) . . ?
N5S C51S C52S 179(10) . . ?
C61S N6S C62S 51(10) . . ?
N6S C61S C62S 93(10) . . ?
N6S C61S C1S 118(10) . . ?
C62S C61S C1S 27(7) . . ?
C1S C62S C61S 103(10) . . ?
C1S C62S N6S 138(10) . . ?
C61S C62S N6S 37(8) . . ?

_refine_diff_density_max         3.336
_refine_diff_density_min         -2.766
_refine_diff_density_rms         0.235


_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Efflorescent,X-ray sensitive'
####################################################################### 
# 
# 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_sm2ne
_database_code_depnum_ccdc_archive 'CCDC 2183586'
loop_
_audit_author_name
_audit_author_address
'Eugenia Peresypkina'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_sm2ne               
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: No solvent was possible to localize in these voids in contrast to 
          the fast measured crystal best described in superstructural model 
;
_vrf_PLAT971_sm2ne               
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Ta3             4.53 eA-3  
RESPONSE: The effect can be caused by a partial decay under X-rays
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C150 H210 Cu14 I14 O20 P40 Ta10, (C2 H3 N)4.80'
_chemical_formula_structural     
'[((C13 H21) Ta P4 (C O)2)10 (Cu I)14] * 4.8MeCN'
_chemical_formula_sum            'C159.60 H224.40 Cu14 I14 N4.80 O20 P40 Ta10'
_chemical_formula_weight         8244.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   32.9341(14)
_cell_length_b                   26.3182(14)
_cell_length_c                   20.9738(7)
_cell_angle_alpha                90
_cell_angle_beta                 126.718(4)
_cell_angle_gamma                90
_cell_volume                     14572.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    9008
_cell_measurement_theta_min      4.2010
_cell_measurement_theta_max      71.7960

_exptl_crystal_description       prism
_exptl_crystal_colour            'orange to brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             7707
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.042
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0128
1 0 0 0.0319
1 -1 0 0.0258
0 -1 1 0.0306
-1 0 0 0.0267
0 1 -1 0.0306
-1 0 0 0.0349
0 -1 -1 0.0288
-1 0 -1 0.0358
1 0 0 0.0247
_exptl_absorpt_coefficient_mu    21.795
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.653
_oxdiff_exptl_absorpt_empirical_full_max 1.541
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            25766
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.221
_diffrn_reflns_theta_max         73.714
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             14128
_reflns_number_gt                9310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1427P)²+117.0442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14128
_refine_ls_number_parameters     685
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2283
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89425(9) 0.05461(11) -0.09479(13) 0.0670(6) Uani 1 1 d . . . . .
Cu2 Cu 0.74890(12) 0.000000 -0.21279(18) 0.0644(8) Uani 1 2 d S T P . .
Cu3 Cu 0.77970(11) 0.000000 0.05115(17) 0.0562(7) Uani 1 2 d S T P . .
Cu4 Cu 0.91847(8) 0.13350(9) 0.16240(12) 0.0555(5) Uani 1 1 d . . . . .
Cu5 Cu 1.05600(13) 0.000000 0.28989(18) 0.0678(9) Uani 1 2 d S T P . .
I1 I 0.93145(5) 0.000000 0.03161(7) 0.0586(3) Uani 1 2 d S T P . .
I2 I 0.66151(8) -0.0060(5) -0.34055(11) 0.086(2) Uani 0.5 1 d . . P . .
I3 I 0.70540(5) 0.000000 0.05789(9) 0.0638(4) Uani 1 2 d S T P . .
I4 I 0.91287(4) 0.21031(5) 0.22868(7) 0.0713(3) Uani 1 1 d . . . . .
I5 I 1.12860(8) 0.000000 0.43744(10) 0.1153(9) Uani 1 2 d S T P . .
I6 I 0.82666(6) 0.000000 -0.22390(8) 0.0670(4) Uani 1 2 d S T P . .
Ta1 Ta 0.76417(3) 0.15479(3) -0.09142(4) 0.0554(2) Uani 1 1 d . . . . .
Ta2 Ta 0.91652(4) 0.000000 0.31768(5) 0.0522(3) Uani 1 2 d S T P . .
Ta3 Ta 1.07395(3) 0.16836(3) 0.21557(4) 0.0548(2) Uani 1 1 d . . . . .
P1 P 0.84219(14) 0.11177(17) -0.0794(2) 0.0563(9) Uani 1 1 d . . . . .
P2 P 0.77807(14) 0.06349(17) -0.1218(2) 0.0556(9) Uani 1 1 d . . . . .
P3 P 0.78674(15) 0.06873(17) -0.0120(2) 0.0574(9) Uani 1 1 d . . . . .
P4 P 0.85130(15) 0.11765(17) 0.0320(2) 0.0564(9) Uani 1 1 d . . . . .
P5 P 0.8625(2) 0.000000 0.1627(3) 0.0551(13) Uani 1 2 d S T P . .
P6 P 0.91933(15) 0.05787(17) 0.2183(2) 0.0568(9) Uani 1 1 d . . . . .
P7 P 0.9775(2) 0.000000 0.2719(3) 0.0547(12) Uani 1 2 d S T P . .
P8 P 0.98805(14) 0.12637(17) 0.1634(2) 0.0535(9) Uani 1 1 d . . . . .
P9 P 1.04904(14) 0.07233(17) 0.2186(2) 0.0550(9) Uani 1 1 d . . . . .
P10 P 1.05602(14) 0.08884(18) 0.1241(2) 0.0578(10) Uani 1 1 d . . . . .
P11 P 0.99417(15) 0.14292(19) 0.0689(2) 0.0603(10) Uani 1 1 d . . . . .
C1 C 0.7632(6) 0.1729(7) 0.0056(10) 0.067(4) Uani 1 1 d . . . . .
C2 C 0.8156(6) 0.2139(7) -0.0550(10) 0.062(4) Uani 1 1 d . . . . .
C3 C 0.9707(6) 0.0567(7) 0.3905(9) 0.060(4) Uani 1 1 d . . . . .
C4 C 1.1422(8) 0.1263(7) 0.2893(11) 0.069(4) Uani 1 1 d . . . . .
C5 C 1.0913(6) 0.1950(7) 0.1389(9) 0.063(4) Uani 1 1 d . . . . .
O1 O 0.7630(5) 0.1837(6) 0.0569(7) 0.082(4) Uani 1 1 d . . . . .
O2 O 0.8418(5) 0.2474(5) -0.0369(8) 0.076(3) Uani 1 1 d . . . . .
O3 O 0.9984(5) 0.0857(5) 0.4293(7) 0.074(3) Uani 1 1 d . . . . .
O4 O 1.1782(5) 0.1067(6) 0.3281(8) 0.089(4) Uani 1 1 d . . . . .
O5 O 1.1007(5) 0.2093(4) 0.0991(7) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.6732(5) 0.1526(7) -0.1728(9) 0.062(4) Uani 1 1 d . . . . .
C7 C 0.6896(6) 0.1393(7) -0.2222(9) 0.062(4) Uani 1 1 d . . . . .
H7A H 0.681238 0.107270 -0.253478 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7129(6) 0.1843(8) -0.2275(10) 0.071(5) Uani 1 1 d . . . . .
C9 C 0.7128(6) 0.2218(7) -0.1807(9) 0.061(4) Uani 1 1 d . . . . .
H9A H 0.723863 0.257828 -0.176419 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6902(6) 0.2022(6) -0.1468(10) 0.062(4) Uani 1 1 d . . . . .
H10A H 0.682434 0.222662 -0.115175 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6373(6) 0.1191(8) -0.1660(10) 0.072(5) Uani 1 1 d . . . . .
C12 C 0.6411(8) 0.1329(9) -0.0914(12) 0.085(6) Uani 1 1 d . . . . .
H12A H 0.675659 0.126631 -0.043924 0.128 Uiso 1 1 calc R U . . .
H12B H 0.617318 0.111925 -0.089259 0.128 Uiso 1 1 calc R U . . .
H12C H 0.632648 0.168848 -0.093515 0.128 Uiso 1 1 calc R U . . .
C13 C 0.6466(7) 0.0627(8) -0.1642(12) 0.078(5) Uani 1 1 d . . . . .
H13A H 0.644346 0.053195 -0.211382 0.117 Uiso 1 1 calc R U . . .
H13B H 0.621155 0.043906 -0.163627 0.117 Uiso 1 1 calc R U . . .
H13C H 0.680488 0.054477 -0.116215 0.117 Uiso 1 1 calc R U . . .
C14 C 0.5846(7) 0.1301(9) -0.2403(13) 0.090(6) Uani 1 1 d . . . . .
H14A H 0.580022 0.113389 -0.285945 0.135 Uiso 1 1 calc R U . . .
H14B H 0.580323 0.166884 -0.249389 0.135 Uiso 1 1 calc R U . . .
H14C H 0.559478 0.117218 -0.233607 0.135 Uiso 1 1 calc R U . . .
C15 C 0.7247(7) 0.1902(8) -0.2860(9) 0.071(5) Uani 1 1 d . . . . .
C16 C 0.7618(15) 0.2382(15) -0.259(2) 0.069(9) Uiso 0.5 1 d . . P A 1
H16A H 0.746576 0.267880 -0.252124 0.104 Uiso 0.5 1 calc R U P A 1
H16B H 0.767092 0.245458 -0.298919 0.104 Uiso 0.5 1 calc R U P A 1
H16C H 0.794430 0.230555 -0.207770 0.104 Uiso 0.5 1 calc R U P A 1
C17 C 0.684(4) 0.212(4) -0.356(5) 0.12(4) Uiso 0.5 1 d . . P A 1
H17A H 0.652529 0.199467 -0.368320 0.177 Uiso 0.5 1 calc R U P A 1
H17B H 0.686525 0.203442 -0.399379 0.177 Uiso 0.5 1 calc R U P A 1
H17C H 0.685942 0.249182 -0.349656 0.177 Uiso 0.5 1 calc R U P A 1
C18 C 0.7492(15) 0.149(2) -0.292(2) 0.078(15) Uani 0.5 1 d . . P A 1
H18A H 0.754991 0.156738 -0.331844 0.117 Uiso 0.5 1 calc R U P A 1
H18B H 0.728033 0.118622 -0.308337 0.117 Uiso 0.5 1 calc R U P A 1
H18C H 0.781796 0.143042 -0.240435 0.117 Uiso 0.5 1 calc R U P A 1
C16A C 0.7767(17) 0.2140(18) -0.250(3) 0.084(11) Uiso 0.5 1 d . . P A 2
H16D H 0.782263 0.216901 -0.290385 0.125 Uiso 0.5 1 calc R U P A 2
H16E H 0.778066 0.247816 -0.228835 0.125 Uiso 0.5 1 calc R U P A 2
H16F H 0.803085 0.192433 -0.206089 0.125 Uiso 0.5 1 calc R U P A 2
C17A C 0.676(2) 0.211(3) -0.363(3) 0.07(2) Uani 0.5 1 d . . P A 2
H17D H 0.663186 0.239922 -0.350182 0.111 Uiso 0.5 1 calc R U P A 2
H17E H 0.650435 0.184600 -0.389455 0.111 Uiso 0.5 1 calc R U P A 2
H17F H 0.684083 0.223110 -0.399012 0.111 Uiso 0.5 1 calc R U P A 2
C18A C 0.7286(13) 0.1359(14) -0.316(2) 0.051(9) Uani 0.5 1 d . . P A 2
H18D H 0.754887 0.115661 -0.270380 0.077 Uiso 0.5 1 calc R U P A 2
H18E H 0.737341 0.140459 -0.352928 0.077 Uiso 0.5 1 calc R U P A 2
H18F H 0.695978 0.118354 -0.343365 0.077 Uiso 0.5 1 calc R U P A 2
C19 C 0.8555(6) 0.0449(7) 0.3272(9) 0.060(4) Uani 1 1 d . . . . .
C20 C 0.8315(8) 0.000000 0.2789(12) 0.058(6) Uani 1 2 d S T P . .
H20A H 0.800176 -0.000001 0.222740 0.070 Uiso 1 2 calc R U P . .
C21 C 0.8959(6) 0.0270(7) 0.4048(8) 0.063(4) Uani 1 1 d . . . . .
H21 H 0.917788 0.048901 0.452923 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8355(6) 0.0969(7) 0.3046(9) 0.063(4) Uani 1 1 d . . . . .
C23 C 0.8769(8) 0.1392(9) 0.3579(12) 0.091(7) Uani 1 1 d . . . . .
H23A H 0.888972 0.135575 0.413138 0.137 Uiso 1 1 calc R U . . .
H23B H 0.861829 0.172989 0.338152 0.137 Uiso 1 1 calc R U . . .
H23C H 0.905419 0.135282 0.355140 0.137 Uiso 1 1 calc R U . . .
C24 C 0.7936(7) 0.1016(10) 0.3169(13) 0.090(6) Uani 1 1 d . . . . .
H24A H 0.764953 0.079775 0.278559 0.135 Uiso 1 1 calc R U . . .
H24B H 0.782268 0.136952 0.308929 0.135 Uiso 1 1 calc R U . . .
H24C H 0.807291 0.090932 0.371089 0.135 Uiso 1 1 calc R U . . .
C25 C 0.8107(6) 0.1116(7) 0.2170(9) 0.064(4) Uani 1 1 d . . . . .
H25A H 0.836882 0.113853 0.208552 0.096 Uiso 1 1 calc R U . . .
H25B H 0.793811 0.144578 0.205484 0.096 Uiso 1 1 calc R U . . .
H25C H 0.785811 0.085721 0.181664 0.096 Uiso 1 1 calc R U . . .
C26 C 1.0924(6) 0.2057(6) 0.3352(8) 0.061(4) Uani 1 1 d . . . . .
C27 C 1.0461(7) 0.2264(7) 0.2695(9) 0.066(4) Uani 1 1 d . . . . .
H27A H 1.013108 0.223800 0.261623 0.080 Uiso 1 1 calc R U . . .
C28 C 1.0539(6) 0.2553(7) 0.2205(10) 0.062(4) Uani 1 1 d . . . . .
C29 C 1.1069(6) 0.2534(8) 0.2580(9) 0.069(5) Uani 1 1 d . . . . .
H29A H 1.124964 0.272941 0.240945 0.083 Uiso 1 1 calc R U . . .
C30 C 1.1307(6) 0.2235(6) 0.3281(8) 0.062(4) Uani 1 1 d . . . . .
H30A H 1.168006 0.218490 0.368188 0.074 Uiso 1 1 calc R U . . .
C31 C 1.0610(7) 0.1455(7) 0.3890(10) 0.071(5) Uani 1 1 d . . . . .
H31D H 1.061565 0.139489 0.435655 0.107 Uiso 0.6 1 calc R U P B 1
H31E H 1.072234 0.114758 0.377271 0.107 Uiso 0.6 1 calc R U P B 1
H31F H 1.026507 0.154043 0.343234 0.107 Uiso 0.6 1 calc R U P B 1
H31A H 1.050554 0.120325 0.347400 0.107 Uiso 0.4 1 calc R U P C 2
H31B H 1.067260 0.128486 0.435713 0.107 Uiso 0.4 1 calc R U P C 2
H31C H 1.034179 0.170854 0.369135 0.107 Uiso 0.4 1 calc R U P C 2
C32 C 1.0964(11) 0.1892(12) 0.4061(16) 0.056(7) Uiso 0.6 1 d . . P D 1
C33 C 1.1487(12) 0.1674(12) 0.4637(16) 0.075(9) Uani 0.6 1 d . . P D 1
H33A H 1.152565 0.154720 0.510938 0.112 Uiso 0.6 1 calc R U P D 1
H33B H 1.174018 0.193879 0.479326 0.112 Uiso 0.6 1 calc R U P D 1
H33C H 1.153699 0.139354 0.438191 0.112 Uiso 0.6 1 calc R U P D 1
C34 C 1.0881(16) 0.2327(14) 0.4442(16) 0.090(12) Uani 0.6 1 d . . P D 1
H34A H 1.090095 0.220046 0.490021 0.135 Uiso 0.6 1 calc R U P D 1
H34B H 1.054544 0.247596 0.405415 0.135 Uiso 0.6 1 calc R U P D 1
H34C H 1.114157 0.258621 0.461999 0.135 Uiso 0.6 1 calc R U P D 1
C32A C 1.1071(16) 0.1704(17) 0.411(2) 0.048(9) Uiso 0.4 1 d . . P D 2
C33A C 1.1543(18) 0.1295(19) 0.447(3) 0.071(11) Uiso 0.4 1 d . . P D 2
H33D H 1.144972 0.103499 0.407356 0.106 Uiso 0.4 1 calc R U P D 2
H33E H 1.161151 0.113302 0.495043 0.106 Uiso 0.4 1 calc R U P D 2
H33F H 1.184665 0.147475 0.461377 0.106 Uiso 0.4 1 calc R U P D 2
C34A C 1.1250(18) 0.2096(17) 0.475(3) 0.065(10) Uiso 0.4 1 d . . P D 2
H34D H 1.158382 0.222254 0.493618 0.098 Uiso 0.4 1 calc R U P D 2
H34E H 1.127360 0.194178 0.519774 0.098 Uiso 0.4 1 calc R U P D 2
H34F H 1.100875 0.237898 0.453668 0.098 Uiso 0.4 1 calc R U P D 2
C35 C 1.0168(7) 0.2925(7) 0.1578(11) 0.066(4) Uani 1 1 d . . . . .
C36 C 0.9621(15) 0.2695(16) 0.106(2) 0.068(10) Uiso 0.6 1 d . . P E 1
H36A H 0.960679 0.241251 0.074329 0.102 Uiso 0.6 1 calc R U P E 1
H36B H 0.937795 0.295744 0.070639 0.102 Uiso 0.6 1 calc R U P E 1
H36C H 0.953740 0.257075 0.140968 0.102 Uiso 0.6 1 calc R U P E 1
C37 C 1.0177(16) 0.3420(15) 0.194(2) 0.087(11) Uiso 0.6 1 d . . P E 1
H37A H 1.012570 0.335643 0.234912 0.131 Uiso 0.6 1 calc R U P E 1
H37B H 0.990491 0.364023 0.152690 0.131 Uiso 0.6 1 calc R U P E 1
H37C H 1.050417 0.358748 0.218366 0.131 Uiso 0.6 1 calc R U P E 1
C38 C 1.0293(14) 0.3059(15) 0.098(2) 0.078(9) Uiso 0.6 1 d . . P E 1
H38A H 1.029260 0.274731 0.072659 0.117 Uiso 0.6 1 calc R U P E 1
H38B H 1.003624 0.329360 0.057638 0.117 Uiso 0.6 1 calc R U P E 1
H38C H 1.062729 0.321937 0.127286 0.117 Uiso 0.6 1 calc R U P E 1
C36A C 0.965(3) 0.278(3) 0.092(5) 0.10(3) Uiso 0.4 1 d . . P E 2
H36D H 0.946741 0.307435 0.057894 0.149 Uiso 0.4 1 calc R U P E 2
H36E H 0.965532 0.250836 0.060749 0.149 Uiso 0.4 1 calc R U P E 2
H36F H 0.947087 0.265682 0.113688 0.149 Uiso 0.4 1 calc R U P E 2
C37A C 1.013(2) 0.328(2) 0.214(3) 0.075(13) Uiso 0.4 1 d . . P E 2
H37D H 1.045898 0.342495 0.254409 0.113 Uiso 0.4 1 calc R U P E 2
H37E H 1.001265 0.307567 0.239801 0.113 Uiso 0.4 1 calc R U P E 2
H37F H 0.988249 0.354872 0.182526 0.113 Uiso 0.4 1 calc R U P E 2
C38A C 1.0440(19) 0.3215(19) 0.128(3) 0.069(11) Uiso 0.4 1 d . . P E 2
H38D H 1.078503 0.330406 0.173728 0.104 Uiso 0.4 1 calc R U P E 2
H38E H 1.045541 0.299631 0.091701 0.104 Uiso 0.4 1 calc R U P E 2
H38F H 1.025169 0.352484 0.100253 0.104 Uiso 0.4 1 calc R U P E 2
N1S N 1.1677(19) 0.3381(19) 0.215(3) 0.072(12) Uiso 0.3 1 d . . P . .
C11S C 1.161(2) 0.3489(19) 0.163(3) 0.060(12) Uiso 0.3 1 d D . P . .
C12S C 1.146(2) 0.381(2) 0.091(3) 0.068(14) Uiso 0.3 1 d D . P . .
H12D H 1.152304 0.361825 0.057767 0.102 Uiso 0.3 1 calc R U P . .
H12E H 1.109719 0.388938 0.060111 0.102 Uiso 0.3 1 calc R U P . .
H12F H 1.165574 0.412413 0.109126 0.102 Uiso 0.3 1 calc R U P . .
N32S N 1.269(2) 0.208(2) 0.499(3) 0.060(11) Uiso 0.275 1 d . . P F 1
C31S C 1.281(2) 0.175(2) 0.527(3) 0.056(13) Uiso 0.275 1 d D . P F 1
C32S C 1.290(3) 0.159(3) 0.605(4) 0.09(2) Uiso 0.275 1 d D . P F 1
H32A H 1.302193 0.123819 0.617813 0.139 Uiso 0.275 1 calc R U P F 1
H32B H 1.315000 0.181345 0.648584 0.139 Uiso 0.275 1 calc R U P F 1
H32C H 1.257887 0.161197 0.598845 0.139 Uiso 0.275 1 calc R U P F 1
N31S N 1.257(3) 0.202(3) 0.455(5) 0.08(2) Uiso 0.2 1 d D . P G 2
C33S C 1.286(3) 0.178(3) 0.502(5) 0.07(2) Uiso 0.2 1 d D . P G 2
C34S C 1.323(4) 0.150(5) 0.581(5) 0.11(4) Uiso 0.2 1 d D . P G 2
H34G H 1.345508 0.128962 0.577212 0.159 Uiso 0.2 1 calc R U P G 2
H34H H 1.342449 0.175025 0.624002 0.159 Uiso 0.2 1 calc R U P G 2
H34I H 1.303238 0.128825 0.592220 0.159 Uiso 0.2 1 calc R U P G 2
N4S N 0.500000 0.281(3) -0.500000 0.10(3) Uiso 0.3 2 d DS . P H 3
C41S C 0.486(3) 0.244(3) -0.526(5) 0.05(2) Uiso 0.15 1 d D . P H 3
C42S C 0.458(4) 0.205(4) -0.567(6) 0.06(2) Uiso 0.15 1 d . . P H 3
H42A H 0.429556 0.216977 -0.620084 0.091 Uiso 0.15 1 calc R U P H 3
H42B H 0.478689 0.181371 -0.572878 0.091 Uiso 0.15 1 calc R U P H 3
H42C H 0.445481 0.188403 -0.540833 0.091 Uiso 0.15 1 calc R U P H 3
N62S N 0.433(3) 0.112(3) -0.495(5) 0.06(2) Uiso 0.15 1 d . . P I 1
C63S C 0.448(3) 0.133(4) -0.439(5) 0.047(19) Uiso 0.15 1 d D . P I 1
C64S C 0.413(5) 0.139(6) -0.414(8) 0.08(4) Uiso 0.15 1 d D . P I 1
H64A H 0.430629 0.158177 -0.364243 0.127 Uiso 0.15 1 calc R U P I 1
H64B H 0.382396 0.156951 -0.455718 0.127 Uiso 0.15 1 calc R U P I 1
H64C H 0.404242 0.105167 -0.406166 0.127 Uiso 0.15 1 calc R U P I 1
N6S N 0.399(4) 0.106(5) -0.435(7) 0.07(3) Uiso 0.125 1 d D . P J 2
C61S C 0.431(3) 0.126(4) -0.429(6) 0.04(2) Uiso 0.125 1 d D . P J 2
C62S C 0.465(5) 0.165(5) -0.429(10) 0.09(4) Uiso 0.125 1 d D . P J 2
H62A H 0.497619 0.148656 -0.409963 0.129 Uiso 0.125 1 calc R U P J 2
H62B H 0.448963 0.177304 -0.483551 0.129 Uiso 0.125 1 calc R U P J 2
H62C H 0.471488 0.193297 -0.394468 0.129 Uiso 0.125 1 calc R U P J 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P10 2.253(4) 2_755 ?
Cu1 P1 2.443(5) . ?
Cu1 I1 2.591(3) . ?
Cu1 I6 2.673(3) . ?
Cu1 Cu1 2.874(6) 6 ?
Cu2 P2 2.272(5) . ?
Cu2 P2 2.272(5) 6 ?
Cu2 I2 2.503(4) 6 ?
Cu2 I2 2.503(4) . ?
Cu2 I6 2.707(4) . ?
Cu3 P5 2.298(6) . ?
Cu3 P3 2.334(4) . ?
Cu3 P3 2.334(4) 6 ?
Cu3 I3 2.534(3) . ?
Cu4 P8 2.287(4) . ?
Cu4 P6 2.302(5) . ?
Cu4 P4 2.305(4) . ?
Cu4 I4 2.522(2) . ?
Cu5 P9 2.345(4) . ?
Cu5 P9 2.345(4) 6 ?
Cu5 P7 2.379(6) . ?
Cu5 I5 2.539(4) . ?
I2 I2 0.31(2) 6 ?
Ta1 C2 2.079(18) . ?
Ta1 C1 2.109(18) . ?
Ta1 C10 2.336(15) . ?
Ta1 C7 2.381(14) . ?
Ta1 C9 2.386(15) . ?
Ta1 C6 2.404(14) . ?
Ta1 C8 2.416(15) . ?
Ta1 P2 2.596(4) . ?
Ta1 P3 2.641(4) . ?
Ta1 P4 2.647(4) . ?
Ta1 P1 2.678(4) . ?
Ta2 C3 2.116(18) 6 ?
Ta2 C3 2.116(18) . ?
Ta2 C20 2.403(19) . ?
Ta2 C21 2.406(11) . ?
Ta2 C21 2.406(11) 6 ?
Ta2 C19 2.441(14) 6 ?
Ta2 C19 2.441(14) . ?
Ta2 P5 2.610(5) . ?
Ta2 P6 2.627(4) . ?
Ta2 P6 2.627(4) 6 ?
Ta2 P7 2.695(5) . ?
Ta3 C5 2.123(16) . ?
Ta3 C4 2.12(2) . ?
Ta3 C27 2.386(16) . ?
Ta3 C28 2.401(17) . ?
Ta3 C26 2.410(13) . ?
Ta3 C29 2.413(18) . ?
Ta3 C30 2.427(14) . ?
Ta3 P8 2.592(4) . ?
Ta3 P10 2.656(4) . ?
Ta3 P9 2.670(4) . ?
Ta3 P11 2.674(4) . ?
P1 P2 2.149(6) . ?
P1 P4 2.175(5) . ?
P2 P3 2.149(5) . ?
P3 P4 2.164(6) . ?
P5 P6 2.139(6) . ?
P5 P6 2.139(6) 6 ?
P6 P7 2.163(6) . ?
P8 P9 2.149(6) . ?
P8 P11 2.153(4) . ?
P9 P10 2.172(5) . ?
P10 P11 2.167(6) . ?
C1 O1 1.12(2) . ?
C2 O2 1.13(2) . ?
C3 O3 1.092(19) . ?
C4 O4 1.09(2) . ?
C5 O5 1.113(18) . ?
C6 C10 1.40(2) . ?
C6 C7 1.47(2) . ?
C6 C11 1.55(2) . ?
C7 C8 1.45(3) . ?
C8 C9 1.39(3) . ?
C8 C15 1.50(2) . ?
C9 C10 1.40(2) . ?
C11 C14 1.51(2) . ?
C11 C13 1.51(3) . ?
C11 C12 1.54(2) . ?
C15 C17 1.38(8) . ?
C15 C18 1.40(5) . ?
C15 C16A 1.53(5) . ?
C15 C17A 1.55(4) . ?
C15 C18A 1.60(4) . ?
C15 C16 1.61(4) . ?
C19 C21 1.43(2) . ?
C19 C20 1.44(2) . ?
C19 C22 1.47(2) . ?
C21 C21 1.42(4) 6 ?
C22 C25 1.55(2) . ?
C22 C24 1.55(2) . ?
C22 C23 1.59(3) . ?
C26 C27 1.42(2) . ?
C26 C30 1.44(2) . ?
C26 C32 1.48(3) . ?
C26 C32A 1.65(4) . ?
C27 C28 1.42(2) . ?
C28 C29 1.42(2) . ?
C28 C35 1.50(2) . ?
C29 C30 1.42(2) . ?
C31 C32A 1.45(4) . ?
C31 C32 1.52(3) . ?
C32 C33 1.51(5) . ?
C32 C34 1.51(4) . ?
C32A C34A 1.51(6) . ?
C32A C33A 1.65(6) . ?
C35 C36A 1.47(8) . ?
C35 C37 1.50(4) . ?
C35 C38A 1.56(5) . ?
C35 C37A 1.56(5) . ?
C35 C36 1.57(4) . ?
C35 C38 1.57(4) . ?
N1S C11S 1.03(6) . ?
C11S C12S 1.52(2) . ?
N32S C31S 0.97(7) . ?
C31S C32S 1.54(2) . ?
N31S C33S 1.08(3) . ?
C33S C34S 1.53(2) . ?
N4S C41S 1.09(3) 2_654 ?
N4S C41S 1.09(3) . ?
C41S C41S 0.91(16) 2_654 ?
C41S C42S 1.29(13) . ?
C41S C42S 1.98(13) 2_654 ?
N62S C63S 1.11(12) . ?
C63S C64S 1.53(2) . ?
N6S C61S 1.10(3) . ?
C61S C62S 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P10 Cu1 P1 118.17(19) 2_755 . ?
P10 Cu1 I1 121.66(14) 2_755 . ?
P1 Cu1 I1 98.40(11) . . ?
P10 Cu1 I6 103.87(13) 2_755 . ?
P1 Cu1 I6 103.87(13) . . ?
I1 Cu1 I6 109.65(10) . . ?
P10 Cu1 Cu1 113.57(14) 2_755 6 ?
P1 Cu1 Cu1 128.00(12) . 6 ?
I1 Cu1 Cu1 56.30(6) . 6 ?
I6 Cu1 Cu1 57.48(6) . 6 ?
P2 Cu2 P2 94.7(2) . 6 ?
P2 Cu2 I2 119.4(3) . 6 ?
P2 Cu2 I2 125.7(3) 6 6 ?
P2 Cu2 I2 125.7(3) . . ?
P2 Cu2 I2 119.4(3) 6 . ?
I2 Cu2 I2 7.2(5) 6 . ?
P2 Cu2 I6 97.20(14) . . ?
P2 Cu2 I6 97.20(14) 6 . ?
I2 Cu2 I6 116.70(13) 6 . ?
I2 Cu2 I6 116.70(13) . . ?
P5 Cu3 P3 96.77(15) . . ?
P5 Cu3 P3 96.77(15) . 6 ?
P3 Cu3 P3 101.6(2) . 6 ?
P5 Cu3 I3 122.73(16) . . ?
P3 Cu3 I3 117.30(13) . . ?
P3 Cu3 I3 117.30(13) 6 . ?
P8 Cu4 P6 102.56(17) . . ?
P8 Cu4 P4 103.97(14) . . ?
P6 Cu4 P4 99.14(17) . . ?
P8 Cu4 I4 117.65(14) . . ?
P6 Cu4 I4 113.26(12) . . ?
P4 Cu4 I4 117.68(15) . . ?
P9 Cu5 P9 108.5(2) . 6 ?
P9 Cu5 P7 102.47(15) . . ?
P9 Cu5 P7 102.48(15) 6 . ?
P9 Cu5 I5 116.02(13) . . ?
P9 Cu5 I5 116.02(13) 6 . ?
P7 Cu5 I5 109.61(18) . . ?
Cu1 I1 Cu1 67.39(12) . 6 ?
I2 I2 Cu2 86.4(3) 6 . ?
Cu1 I6 Cu1 65.05(12) 6 . ?
Cu1 I6 Cu2 99.82(8) 6 . ?
Cu1 I6 Cu2 99.82(8) . . ?
C2 Ta1 C1 87.5(7) . . ?
C2 Ta1 C10 99.3(6) . . ?
C1 Ta1 C10 75.3(6) . . ?
C2 Ta1 C7 127.1(6) . . ?
C1 Ta1 C7 123.4(6) . . ?
C10 Ta1 C7 57.8(6) . . ?
C2 Ta1 C9 77.0(6) . . ?
C1 Ta1 C9 100.2(6) . . ?
C10 Ta1 C9 34.5(6) . . ?
C7 Ta1 C9 57.5(6) . . ?
C2 Ta1 C6 132.4(6) . . ?
C1 Ta1 C6 87.6(6) . . ?
C10 Ta1 C6 34.2(6) . . ?
C7 Ta1 C6 35.8(5) . . ?
C9 Ta1 C6 57.5(6) . . ?
C2 Ta1 C8 92.0(7) . . ?
C1 Ta1 C8 131.6(6) . . ?
C10 Ta1 C8 57.0(6) . . ?
C7 Ta1 C8 35.2(6) . . ?
C9 Ta1 C8 33.7(6) . . ?
C6 Ta1 C8 58.3(6) . . ?
C2 Ta1 P2 123.9(5) . . ?
C1 Ta1 P2 123.6(5) . . ?
C10 Ta1 P2 131.0(4) . . ?
C7 Ta1 P2 76.7(4) . . ?
C9 Ta1 P2 129.7(4) . . ?
C6 Ta1 P2 97.5(4) . . ?
C8 Ta1 P2 96.2(5) . . ?
C2 Ta1 P3 123.4(5) . . ?
C1 Ta1 P3 75.3(5) . . ?
C10 Ta1 P3 126.0(4) . . ?
C7 Ta1 P3 106.7(4) . . ?
C9 Ta1 P3 158.3(4) . . ?
C6 Ta1 P3 100.9(4) . . ?
C8 Ta1 P3 139.0(5) . . ?
P2 Ta1 P3 48.44(12) . . ?
C2 Ta1 P4 75.5(5) . . ?
C1 Ta1 P4 76.9(5) . . ?
C10 Ta1 P4 151.9(4) . . ?
C7 Ta1 P4 146.3(4) . . ?
C9 Ta1 P4 152.4(4) . . ?
C6 Ta1 P4 148.0(4) . . ?
C8 Ta1 P4 149.0(4) . . ?
P2 Ta1 P4 69.58(13) . . ?
P3 Ta1 P4 48.31(12) . . ?
C2 Ta1 P1 76.0(5) . . ?
C1 Ta1 P1 124.9(5) . . ?
C10 Ta1 P1 158.3(4) . . ?
C7 Ta1 P1 107.9(4) . . ?
C9 Ta1 P1 125.2(4) . . ?
C6 Ta1 P1 140.8(4) . . ?
C8 Ta1 P1 101.6(4) . . ?
P2 Ta1 P1 48.06(13) . . ?
P3 Ta1 P1 71.67(12) . . ?
P4 Ta1 P1 48.22(11) . . ?
C3 Ta2 C3 89.6(10) 6 . ?
C3 Ta2 C20 123.5(5) 6 . ?
C3 Ta2 C20 123.5(5) . . ?
C3 Ta2 C21 99.1(5) 6 . ?
C3 Ta2 C21 75.1(5) . . ?
C20 Ta2 C21 57.1(5) . . ?
C3 Ta2 C21 75.1(5) 6 6 ?
C3 Ta2 C21 99.1(5) . 6 ?
C20 Ta2 C21 57.1(5) . 6 ?
C21 Ta2 C21 34.4(8) . 6 ?
C3 Ta2 C19 88.8(6) 6 6 ?
C3 Ta2 C19 131.4(5) . 6 ?
C20 Ta2 C19 34.7(4) . 6 ?
C21 Ta2 C19 57.4(5) . 6 ?
C21 Ta2 C19 34.4(5) 6 6 ?
C3 Ta2 C19 131.4(5) 6 . ?
C3 Ta2 C19 88.9(6) . . ?
C20 Ta2 C19 34.7(4) . . ?
C21 Ta2 C19 34.4(5) . . ?
C21 Ta2 C19 57.4(5) 6 . ?
C19 Ta2 C19 57.9(8) 6 . ?
C3 Ta2 P5 123.5(4) 6 . ?
C3 Ta2 P5 123.5(4) . . ?
C20 Ta2 P5 77.9(5) . . ?
C21 Ta2 P5 130.8(4) . . ?
C21 Ta2 P5 130.8(4) 6 . ?
C19 Ta2 P5 96.9(4) 6 . ?
C19 Ta2 P5 96.9(4) . . ?
C3 Ta2 P6 124.5(4) 6 . ?
C3 Ta2 P6 75.5(4) . . ?
C20 Ta2 P6 108.5(4) . . ?
C21 Ta2 P6 126.2(4) . . ?
C21 Ta2 P6 159.0(4) 6 . ?
C19 Ta2 P6 140.1(4) 6 . ?
C19 Ta2 P6 101.9(4) . . ?
P5 Ta2 P6 48.20(11) . . ?
C3 Ta2 P6 75.5(4) 6 6 ?
C3 Ta2 P6 124.5(4) . 6 ?
C20 Ta2 P6 108.5(4) . 6 ?
C21 Ta2 P6 159.0(4) . 6 ?
C21 Ta2 P6 126.2(4) 6 6 ?
C19 Ta2 P6 101.9(4) 6 6 ?
C19 Ta2 P6 140.1(4) . 6 ?
P5 Ta2 P6 48.20(11) . 6 ?
P6 Ta2 P6 70.87(19) . 6 ?
C3 Ta2 P7 76.8(4) 6 . ?
C3 Ta2 P7 76.8(4) . . ?
C20 Ta2 P7 147.7(5) . . ?
C21 Ta2 P7 151.6(4) . . ?
C21 Ta2 P7 151.6(4) 6 . ?
C19 Ta2 P7 148.8(4) 6 . ?
C19 Ta2 P7 148.8(4) . . ?
P5 Ta2 P7 69.79(16) . . ?
P6 Ta2 P7 47.94(11) . . ?
P6 Ta2 P7 47.94(11) 6 . ?
C5 Ta3 C4 94.4(7) . . ?
C5 Ta3 C27 120.1(6) . . ?
C4 Ta3 C27 121.8(6) . . ?
C5 Ta3 C28 85.6(6) . . ?
C4 Ta3 C28 131.6(7) . . ?
C27 Ta3 C28 34.6(5) . . ?
C5 Ta3 C26 129.8(6) . . ?
C4 Ta3 C26 87.5(7) . . ?
C27 Ta3 C26 34.3(6) . . ?
C28 Ta3 C26 58.1(6) . . ?
C5 Ta3 C29 73.0(6) . . ?
C4 Ta3 C29 99.6(7) . . ?
C27 Ta3 C29 56.4(5) . . ?
C28 Ta3 C29 34.4(6) . . ?
C26 Ta3 C29 57.4(5) . . ?
C5 Ta3 C30 98.0(6) . . ?
C4 Ta3 C30 74.9(7) . . ?
C27 Ta3 C30 56.4(6) . . ?
C28 Ta3 C30 57.3(6) . . ?
C26 Ta3 C30 34.5(5) . . ?
C29 Ta3 C30 34.1(5) . . ?
C5 Ta3 P8 122.7(4) . . ?
C4 Ta3 P8 119.9(5) . . ?
C27 Ta3 P8 80.9(4) . . ?
C28 Ta3 P8 99.6(4) . . ?
C26 Ta3 P8 98.4(4) . . ?
C29 Ta3 P8 133.5(4) . . ?
C30 Ta3 P8 132.6(4) . . ?
C5 Ta3 P10 75.9(5) . . ?
C4 Ta3 P10 78.3(5) . . ?
C27 Ta3 P10 149.8(4) . . ?
C28 Ta3 P10 146.5(4) . . ?
C26 Ta3 P10 151.9(4) . . ?
C29 Ta3 P10 148.6(3) . . ?
C30 Ta3 P10 152.0(5) . . ?
P8 Ta3 P10 69.13(11) . . ?
C5 Ta3 P9 123.8(5) . . ?
C4 Ta3 P9 72.3(5) . . ?
C27 Ta3 P9 112.6(4) . . ?
C28 Ta3 P9 143.6(4) . . ?
C26 Ta3 P9 104.5(4) . . ?
C29 Ta3 P9 161.1(4) . . ?
C30 Ta3 P9 127.7(4) . . ?
P8 Ta3 P9 48.17(13) . . ?
P10 Ta3 P9 48.14(11) . . ?
C5 Ta3 P11 74.6(4) . . ?
C4 Ta3 P11 126.2(5) . . ?
C27 Ta3 P11 108.3(4) . . ?
C28 Ta3 P11 100.5(4) . . ?
C26 Ta3 P11 139.7(4) . . ?
C29 Ta3 P11 124.9(4) . . ?
C30 Ta3 P11 157.5(4) . . ?
P8 Ta3 P11 48.23(10) . . ?
P10 Ta3 P11 47.97(13) . . ?
P9 Ta3 P11 71.70(13) . . ?
P2 P1 P4 87.56(19) . . ?
P2 P1 Cu1 100.1(2) . . ?
P4 P1 Cu1 121.9(2) . . ?
P2 P1 Ta1 63.98(14) . . ?
P4 P1 Ta1 65.15(14) . . ?
Cu1 P1 Ta1 163.2(2) . . ?
P3 P2 P1 92.9(2) . . ?
P3 P2 Cu2 131.7(2) . . ?
P1 P2 Cu2 126.9(2) . . ?
P3 P2 Ta1 66.88(16) . . ?
P1 P2 Ta1 67.97(16) . . ?
Cu2 P2 Ta1 147.00(18) . . ?
P2 P3 P4 87.85(19) . . ?
P2 P3 Cu3 124.3(2) . . ?
P4 P3 Cu3 128.7(2) . . ?
P2 P3 Ta1 64.68(15) . . ?
P4 P3 Ta1 65.99(16) . . ?
Cu3 P3 Ta1 159.46(19) . . ?
P3 P4 P1 91.7(2) . . ?
P3 P4 Cu4 128.0(2) . . ?
P1 P4 Cu4 134.9(2) . . ?
P3 P4 Ta1 65.70(15) . . ?
P1 P4 Ta1 66.63(14) . . ?
Cu4 P4 Ta1 143.5(2) . . ?
P6 P5 P6 90.8(3) . 6 ?
P6 P5 Cu3 132.39(16) . . ?
P6 P5 Cu3 132.39(16) 6 . ?
P6 P5 Ta2 66.30(16) . . ?
P6 P5 Ta2 66.30(16) 6 . ?
Cu3 P5 Ta2 141.1(2) . . ?
P5 P6 P7 89.8(2) . . ?
P5 P6 Cu4 126.7(2) . . ?
P7 P6 Cu4 127.6(2) . . ?
P5 P6 Ta2 65.50(16) . . ?
P7 P6 Ta2 67.67(16) . . ?
Cu4 P6 Ta2 155.51(19) . . ?
P6 P7 P6 89.5(3) 6 . ?
P6 P7 Cu5 128.57(16) 6 . ?
P6 P7 Cu5 128.57(16) . . ?
P6 P7 Ta2 64.39(15) 6 . ?
P6 P7 Ta2 64.39(15) . . ?
Cu5 P7 Ta2 156.1(2) . . ?
P9 P8 P11 93.4(2) . . ?
P9 P8 Cu4 131.9(2) . . ?
P11 P8 Cu4 128.3(2) . . ?
P9 P8 Ta3 67.80(15) . . ?
P11 P8 Ta3 67.88(14) . . ?
Cu4 P8 Ta3 143.45(18) . . ?
P8 P9 P10 87.1(2) . . ?
P8 P9 Cu5 125.8(2) . . ?
P10 P9 Cu5 136.1(2) . . ?
P8 P9 Ta3 64.02(16) . . ?
P10 P9 Ta3 65.61(16) . . ?
Cu5 P9 Ta3 150.38(17) . . ?
P11 P10 P9 92.31(19) . . ?
P11 P10 Cu1 136.2(2) . 2_755 ?
P9 P10 Cu1 131.3(2) . 2_755 ?
P11 P10 Ta3 66.44(16) . . ?
P9 P10 Ta3 66.25(15) . . ?
Cu1 P10 Ta3 128.92(18) 2_755 . ?
P8 P11 P10 87.2(2) . . ?
P8 P11 Ta3 63.90(13) . . ?
P10 P11 Ta3 65.59(15) . . ?
O1 C1 Ta1 178.3(18) . . ?
O2 C2 Ta1 177.0(16) . . ?
O3 C3 Ta2 178.4(13) . . ?
O4 C4 Ta3 177.0(19) . . ?
O5 C5 Ta3 179.3(17) . . ?
C10 C6 C7 105.5(15) . . ?
C10 C6 C11 130.3(16) . . ?
C7 C6 C11 123.6(16) . . ?
C10 C6 Ta1 70.2(9) . . ?
C7 C6 Ta1 71.3(8) . . ?
C11 C6 Ta1 130.2(11) . . ?
C8 C7 C6 107.1(15) . . ?
C8 C7 Ta1 73.7(9) . . ?
C6 C7 Ta1 73.0(8) . . ?
C9 C8 C7 107.6(15) . . ?
C9 C8 C15 127.7(18) . . ?
C7 C8 C15 123.7(18) . . ?
C9 C8 Ta1 71.9(9) . . ?
C7 C8 Ta1 71.1(8) . . ?
C15 C8 Ta1 131.2(11) . . ?
C8 C9 C10 108.7(16) . . ?
C8 C9 Ta1 74.3(9) . . ?
C10 C9 Ta1 70.8(9) . . ?
C6 C10 C9 111.0(15) . . ?
C6 C10 Ta1 75.6(8) . . ?
C9 C10 Ta1 74.7(9) . . ?
C14 C11 C13 107.8(17) . . ?
C14 C11 C12 110.4(15) . . ?
C13 C11 C12 108.3(17) . . ?
C14 C11 C6 105.4(15) . . ?
C13 C11 C6 113.9(14) . . ?
C12 C11 C6 111.0(16) . . ?
C17 C15 C18 118(5) . . ?
C17 C15 C8 111(5) . . ?
C18 C15 C8 116(3) . . ?
C8 C15 C16A 113(2) . . ?
C8 C15 C17A 106(2) . . ?
C16A C15 C17A 122(4) . . ?
C8 C15 C18A 111(2) . . ?
C16A C15 C18A 103(2) . . ?
C17A C15 C18A 101(3) . . ?
C17 C15 C16 95(5) . . ?
C18 C15 C16 106(3) . . ?
C8 C15 C16 107.6(19) . . ?
C21 C19 C20 105.9(15) . . ?
C21 C19 C22 127.3(14) . . ?
C20 C19 C22 125.8(14) . . ?
C21 C19 Ta2 71.5(8) . . ?
C20 C19 Ta2 71.2(9) . . ?
C22 C19 Ta2 131.0(10) . . ?
C19 C20 C19 109.7(19) . 6 ?
C19 C20 Ta2 74.1(10) . . ?
C19 C20 Ta2 74.1(10) 6 . ?
C21 C21 C19 109.2(10) 6 . ?
C21 C21 Ta2 72.8(4) 6 . ?
C19 C21 Ta2 74.1(7) . . ?
C19 C22 C25 115.6(13) . . ?
C19 C22 C24 106.9(15) . . ?
C25 C22 C24 106.7(14) . . ?
C19 C22 C23 113.3(15) . . ?
C25 C22 C23 106.3(15) . . ?
C24 C22 C23 107.5(14) . . ?
C27 C26 C30 105.9(14) . . ?
C27 C26 C32 119.3(17) . . ?
C30 C26 C32 130.3(17) . . ?
C27 C26 C32A 133.0(19) . . ?
C30 C26 C32A 121(2) . . ?
C27 C26 Ta3 71.9(8) . . ?
C30 C26 Ta3 73.4(8) . . ?
C32 C26 Ta3 138.0(15) . . ?
C32A C26 Ta3 121.5(17) . . ?
C26 C27 C28 110.9(14) . . ?
C26 C27 Ta3 73.8(9) . . ?
C28 C27 Ta3 73.3(9) . . ?
C27 C28 C29 105.8(15) . . ?
C27 C28 C35 125.3(15) . . ?
C29 C28 C35 126.5(15) . . ?
C27 C28 Ta3 72.1(10) . . ?
C29 C28 Ta3 73.3(10) . . ?
C35 C28 Ta3 133.2(11) . . ?
C30 C29 C28 109.1(13) . . ?
C30 C29 Ta3 73.5(10) . . ?
C28 C29 Ta3 72.3(10) . . ?
C29 C30 C26 108.3(15) . . ?
C29 C30 Ta3 72.4(9) . . ?
C26 C30 Ta3 72.1(8) . . ?
C26 C32 C33 107(2) . . ?
C26 C32 C34 112(2) . . ?
C33 C32 C34 110(3) . . ?
C26 C32 C31 113.0(19) . . ?
C33 C32 C31 104(2) . . ?
C34 C32 C31 110(2) . . ?
C31 C32A C34A 112(3) . . ?
C31 C32A C26 107(3) . . ?
C34A C32A C26 102(3) . . ?
C31 C32A C33A 112(3) . . ?
C34A C32A C33A 106(4) . . ?
C26 C32A C33A 118(3) . . ?
C36A C35 C28 122(4) . . ?
C37 C35 C28 111(2) . . ?
C36A C35 C38A 112(4) . . ?
C28 C35 C38A 108(2) . . ?
C36A C35 C37A 106(4) . . ?
C28 C35 C37A 97(2) . . ?
C38A C35 C37A 110(3) . . ?
C37 C35 C36 111(2) . . ?
C28 C35 C36 111(2) . . ?
C37 C35 C38 106(2) . . ?
C28 C35 C38 112.3(18) . . ?
C36 C35 C38 106(2) . . ?
N1S C11S C12S 161(6) . . ?
N32S C31S C32S 129(7) . . ?
N31S C33S C34S 165(10) . . ?
C41S N4S C41S 50(10) 2_654 . ?
C41S C41S N4S 65(5) 2_654 . ?
C41S C41S C42S 128(6) 2_654 . ?
N4S C41S C42S 166(10) . . ?
C41S C41S C42S 31(4) 2_654 2_654 ?
N4S C41S C42S 96(7) . 2_654 ?
C42S C41S C42S 98(9) . 2_654 ?
N62S C63S C64S 117(10) . . ?
N6S C61S C62S 165(10) . . ?

_refine_diff_density_max         4.579
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.238


_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Efflorescent,X-ray sensitive'
####################################################################### 
# 
# 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_sm3
_database_code_depnum_ccdc_archive 'CCDC 2183585'
loop_
_audit_author_name
_audit_author_address
'Eugenia Peresypkina'
;University of Regensburg
Germany
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_sm3                 
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: No solvent was possible to localize in these voids in contrast to 
          the fast measured crystal best described in superstructural model 
;
_vrf_PLAT971_sm3                 
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Ta3             4.45 eA-3  
RESPONSE: The effect can be caused by a partial decay under X-rays
;
_vrf_PLAT973_sm3                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ta3       2.06 eA-3  
RESPONSE: The effect can be caused by a partial decay under X-rays
;
_vrf_PLAT201_sm3                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: The C atoms belong to the disordered iPr groups and cannot be refined
          anisotropically without applying restraints
;
_vrf_PLAT342_sm3                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02783 Ang.  
RESPONSE: The crystal was partially decaying under X-rays
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C150 H210 Cu14 I14 O20 P40 Ta10, (C2 H3 N)4.80'
_chemical_formula_structural     
'[((C13 H21) Ta P4 (C O)2)10 (Cu I)14] * 4.8MeCN'
_chemical_formula_sum            'C159.60 H224.40 Cu14 I14 N4.80 O20 P40 Ta10'
_chemical_formula_weight         8244.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   32.9254(14)
_cell_length_b                   26.3712(12)
_cell_length_c                   21.0009(6)
_cell_angle_alpha                90
_cell_angle_beta                 126.930(4)
_cell_angle_gamma                90
_cell_volume                     14576.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    7581
_cell_measurement_theta_min      4.2110
_cell_measurement_theta_max      73.1700

_exptl_crystal_description       prism
_exptl_crystal_colour            'orange to brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             7707
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.042
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0128
-1 0 0 0.0358
1 0 0 0.0319
-1 0 0 0.0349
-1 0 0 0.0267
0 -1 -1 0.0288
1 0 0 0.0247
0 -1 1 0.0306
1 -1 0 0.0258
0 1 -1 0.0306
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0017 0.9953 0.9965 -0.0824 -0.0028 -0.0010
-0.5027 0.0024 -0.4988 0.0234 -0.0334 -0.0256
1.0029 0.0023 0.0040 -0.0054 0.0728 0.0108
-1.0029 -0.0023 -0.0040 0.0054 -0.0728 -0.0108
-0.5003 -0.0047 0.4948 -0.0180 -0.0393 0.0149
-0.0017 -0.9953 -0.9965 0.0824 0.0028 0.0010
0.5003 0.0047 -0.4948 0.0180 0.0393 -0.0149
0.0030 -1.0095 0.9906 -0.0002 -0.0090 0.0820
1.0036 -1.0001 0.0011 0.0357 0.0696 0.0523
-0.0030 1.0095 -0.9906 0.0002 0.0090 -0.0820
_exptl_absorpt_coefficient_mu    21.805
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.710
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.2047
_diffrn_reflns_number            26518
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.215
_diffrn_reflns_theta_max         73.668
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14327
_reflns_number_gt                8427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXLT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1524P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     diract
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14327
_refine_ls_number_parameters     694
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2350
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89368(10) 0.05476(10) -0.09578(14) 0.0743(6) Uani 1 1 d . . . . .
Cu2 Cu 0.74854(14) 0.000000 -0.21355(19) 0.0727(9) Uani 1 2 d S T P . .
Cu3 Cu 0.77914(12) 0.000000 0.04954(18) 0.0610(7) Uani 1 2 d S T P . .
Cu4 Cu 0.91853(8) 0.13297(9) 0.16219(12) 0.0616(5) Uani 1 1 d . . . . .
Cu5 Cu 1.05632(14) 0.000000 0.29041(19) 0.0750(9) Uani 1 2 d S T P . .
I1 I 0.93148(6) 0.000000 0.03071(8) 0.0635(3) Uani 1 2 d S T P . .
I2 I 0.66055(9) -0.0056(4) -0.34229(12) 0.0986(18) Uani 0.5 1 d . . P . .
I3 I 0.70470(6) 0.000000 0.05624(9) 0.0716(4) Uani 1 2 d S T P . .
I4 I 0.91276(5) 0.20985(5) 0.22817(7) 0.0789(3) Uani 1 1 d . . . . .
I5 I 1.12938(9) 0.000000 0.43819(11) 0.1204(8) Uani 1 2 d S T P . .
I6 I 0.82610(6) 0.000000 -0.22498(8) 0.0722(4) Uani 1 2 d S T P . .
Ta1 Ta 0.76368(3) 0.15452(3) -0.09220(4) 0.0600(2) Uani 1 1 d . . . . .
Ta2 Ta 0.91630(4) 0.000000 0.31719(5) 0.0587(3) Uani 1 2 d S T P . .
Ta3 Ta 1.07414(3) 0.16801(3) 0.21599(4) 0.0586(2) Uani 1 1 d . . . . .
P1 P 0.84179(16) 0.11127(16) -0.0799(2) 0.0633(9) Uani 1 1 d . . . . .
P2 P 0.77756(16) 0.06362(15) -0.1228(2) 0.0611(9) Uani 1 1 d . . . . .
P3 P 0.78610(16) 0.06872(16) -0.0133(2) 0.0639(9) Uani 1 1 d . . . . .
P4 P 0.85098(16) 0.11744(16) 0.0313(2) 0.0615(9) Uani 1 1 d . . . . .
P5 P 0.8623(2) 0.000000 0.1622(3) 0.0597(12) Uani 1 2 d S T P . .
P6 P 0.91943(16) 0.05767(16) 0.2182(2) 0.0619(9) Uani 1 1 d . . . . .
P7 P 0.9777(2) 0.000000 0.2722(3) 0.0600(12) Uani 1 2 d S T P . .
P8 P 0.98824(15) 0.12582(15) 0.1635(2) 0.0559(8) Uani 1 1 d . . . . .
P9 P 1.04943(15) 0.07225(15) 0.2188(2) 0.0589(9) Uani 1 1 d . . . . .
P10 P 1.05638(15) 0.08873(16) 0.1246(2) 0.0615(9) Uani 1 1 d . . . . .
P11 P 0.99407(16) 0.14282(17) 0.0691(2) 0.0632(9) Uani 1 1 d . . . . .
C1 C 0.7620(6) 0.1723(7) 0.0038(10) 0.071(4) Uani 1 1 d . . . . .
C2 C 0.8151(7) 0.2153(6) -0.0555(11) 0.069(4) Uani 1 1 d . . . . .
C3 C 0.9707(7) 0.0566(7) 0.3894(10) 0.072(4) Uani 1 1 d . . . . .
C4 C 1.1428(8) 0.1271(8) 0.2905(11) 0.081(5) Uani 1 1 d . . . . .
C5 C 1.0910(6) 0.1942(7) 0.1398(9) 0.068(4) Uani 1 1 d . . . . .
O1 O 0.7625(5) 0.1829(5) 0.0557(7) 0.084(3) Uani 1 1 d . . . . .
O2 O 0.8422(5) 0.2472(5) -0.0371(8) 0.085(3) Uani 1 1 d . . . . .
O3 O 0.9988(5) 0.0854(6) 0.4297(7) 0.086(4) Uani 1 1 d . . . . .
O4 O 1.1790(5) 0.1063(6) 0.3293(8) 0.094(4) Uani 1 1 d . . . . .
O5 O 1.1013(5) 0.2090(4) 0.1000(7) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.6726(6) 0.1529(6) -0.1744(9) 0.068(4) Uani 1 1 d . . . . .
C7 C 0.6886(6) 0.1392(7) -0.2240(9) 0.071(4) Uani 1 1 d . . . . .
H7A H 0.679863 0.107435 -0.255772 0.086 Uiso 1 1 calc R U . . .
C8 C 0.7122(6) 0.1839(7) -0.2278(9) 0.071(4) Uani 1 1 d . . . . .
C9 C 0.7111(6) 0.2216(6) -0.1823(10) 0.069(4) Uani 1 1 d . . . . .
H9A H 0.722183 0.257509 -0.178195 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6891(7) 0.2027(6) -0.1489(11) 0.075(4) Uani 1 1 d . . . . .
H10A H 0.681190 0.223269 -0.117689 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6366(6) 0.1192(7) -0.1674(11) 0.075(4) Uani 1 1 d . . . . .
C12 C 0.6420(8) 0.1331(8) -0.0913(12) 0.092(6) Uani 1 1 d . . . . .
H12A H 0.675505 0.122433 -0.044329 0.138 Uiso 1 1 calc R U . . .
H12B H 0.615514 0.115817 -0.091618 0.138 Uiso 1 1 calc R U . . .
H12C H 0.638443 0.169851 -0.089445 0.138 Uiso 1 1 calc R U . . .
C13 C 0.6445(7) 0.0624(7) -0.1681(13) 0.086(5) Uani 1 1 d . . . . .
H13A H 0.641478 0.053451 -0.216074 0.129 Uiso 1 1 calc R U . . .
H13B H 0.618810 0.043978 -0.167725 0.129 Uiso 1 1 calc R U . . .
H13C H 0.678466 0.053135 -0.120750 0.129 Uiso 1 1 calc R U . . .
C14 C 0.5840(7) 0.1299(8) -0.2422(13) 0.093(6) Uani 1 1 d . . . . .
H14A H 0.579092 0.112134 -0.287259 0.140 Uiso 1 1 calc R U . . .
H14B H 0.579966 0.166504 -0.252606 0.140 Uiso 1 1 calc R U . . .
H14C H 0.558623 0.118173 -0.235187 0.140 Uiso 1 1 calc R U . . .
C15 C 0.7239(7) 0.1900(8) -0.2865(9) 0.076(5) Uani 1 1 d . . . . .
C16 C 0.7585(18) 0.2368(18) -0.261(3) 0.090(12) Uiso 0.5 1 d . . P A 1
H16A H 0.749333 0.262237 -0.237662 0.135 Uiso 0.5 1 calc R U P A 1
H16B H 0.754273 0.251313 -0.307712 0.135 Uiso 0.5 1 calc R U P A 1
H16C H 0.794048 0.226723 -0.221576 0.135 Uiso 0.5 1 calc R U P A 1
C17 C 0.678(3) 0.202(3) -0.371(5) 0.14(3) Uiso 0.5 1 d . . P A 1
H17A H 0.666030 0.236950 -0.372050 0.207 Uiso 0.5 1 calc R U P A 1
H17B H 0.650305 0.178330 -0.387120 0.207 Uiso 0.5 1 calc R U P A 1
H17C H 0.686734 0.200158 -0.407311 0.207 Uiso 0.5 1 calc R U P A 1
C18 C 0.7481(17) 0.149(2) -0.293(3) 0.097(18) Uani 0.5 1 d . . P A 1
H18A H 0.755569 0.157201 -0.329942 0.146 Uiso 0.5 1 calc R U P A 1
H18B H 0.725803 0.119180 -0.311765 0.146 Uiso 0.5 1 calc R U P A 1
H18C H 0.779798 0.141593 -0.240031 0.146 Uiso 0.5 1 calc R U P A 1
C16A C 0.7714(19) 0.217(2) -0.257(3) 0.101(14) Uiso 0.5 1 d . . P A 2
H16D H 0.775639 0.218889 -0.298914 0.151 Uiso 0.5 1 calc R U P A 2
H16E H 0.770155 0.251139 -0.239895 0.151 Uiso 0.5 1 calc R U P A 2
H16F H 0.800170 0.198365 -0.211017 0.151 Uiso 0.5 1 calc R U P A 2
C17A C 0.677(2) 0.2151(19) -0.360(2) 0.083(16) Uani 0.5 1 d . . P A 2
H17D H 0.650695 0.189670 -0.391413 0.124 Uiso 0.5 1 calc R U P A 2
H17E H 0.686583 0.230219 -0.392122 0.124 Uiso 0.5 1 calc R U P A 2
H17F H 0.664729 0.241670 -0.343068 0.124 Uiso 0.5 1 calc R U P A 2
C18A C 0.7274(15) 0.1358(17) -0.317(3) 0.069(11) Uani 0.5 1 d . . P A 2
H18D H 0.747985 0.112894 -0.271300 0.103 Uiso 0.5 1 calc R U P A 2
H18E H 0.743317 0.139534 -0.343915 0.103 Uiso 0.5 1 calc R U P A 2
H18F H 0.693240 0.121647 -0.354157 0.103 Uiso 0.5 1 calc R U P A 2
C19 C 0.8545(6) 0.0453(7) 0.3261(10) 0.071(4) Uani 1 1 d . . . . .
C20 C 0.8308(8) 0.000000 0.2781(13) 0.061(5) Uani 1 2 d S T P . .
H20A H 0.799426 0.000001 0.221686 0.073 Uiso 1 2 calc R U P . .
C21 C 0.8952(6) 0.0271(7) 0.4033(9) 0.070(4) Uani 1 1 d . . . . .
H21 H 0.917238 0.048848 0.451649 0.084 Uiso 1 1 calc R U . . .
C22 C 0.8352(7) 0.0967(7) 0.3029(10) 0.075(4) Uani 1 1 d . . . . .
C23 C 0.8769(8) 0.1380(9) 0.3578(12) 0.100(7) Uani 1 1 d . . . . .
H23A H 0.892489 0.130380 0.413804 0.150 Uiso 1 1 calc R U . . .
H23B H 0.861026 0.171563 0.344446 0.150 Uiso 1 1 calc R U . . .
H23C H 0.903060 0.137568 0.349264 0.150 Uiso 1 1 calc R U . . .
C24 C 0.7946(8) 0.1012(9) 0.3167(14) 0.100(6) Uani 1 1 d . . . . .
H24A H 0.764751 0.081148 0.276598 0.150 Uiso 1 1 calc R U . . .
H24B H 0.784759 0.136860 0.312294 0.150 Uiso 1 1 calc R U . . .
H24C H 0.808295 0.088579 0.369978 0.150 Uiso 1 1 calc R U . . .
C25 C 0.8088(7) 0.1112(7) 0.2157(10) 0.078(5) Uani 1 1 d . . . . .
H25A H 0.833745 0.111650 0.204586 0.117 Uiso 1 1 calc R U . . .
H25B H 0.793480 0.144901 0.205603 0.117 Uiso 1 1 calc R U . . .
H25C H 0.782203 0.086320 0.180986 0.117 Uiso 1 1 calc R U . . .
C26 C 1.0924(6) 0.2054(6) 0.3362(8) 0.069(5) Uani 1 1 d . . . . .
C27 C 1.0456(7) 0.2255(6) 0.2697(9) 0.070(4) Uani 1 1 d . . . . .
H27A H 1.012466 0.222640 0.261392 0.084 Uiso 1 1 calc R U . . .
C28 C 1.0535(7) 0.2547(7) 0.2198(10) 0.072(4) Uani 1 1 d . . . . .
C29 C 1.1063(7) 0.2531(6) 0.2583(10) 0.070(4) Uani 1 1 d . . . . .
H29A H 1.124115 0.272531 0.240846 0.084 Uiso 1 1 calc R U . . .
C30 C 1.1314(7) 0.2226(6) 0.3290(8) 0.070(4) Uani 1 1 d . . . . .
H30A H 1.168887 0.217999 0.369211 0.084 Uiso 1 1 calc R U . . .
C31 C 1.0599(8) 0.1448(8) 0.3877(10) 0.083(5) Uani 1 1 d . . . . .
H31D H 1.063182 0.137785 0.436485 0.124 Uiso 0.6 1 calc R U P B 1
H31E H 1.069786 0.114641 0.372750 0.124 Uiso 0.6 1 calc R U P B 1
H31F H 1.024512 0.153458 0.344643 0.124 Uiso 0.6 1 calc R U P B 1
H31A H 1.051412 0.119762 0.346909 0.124 Uiso 0.4 1 calc R U P C 2
H31B H 1.065858 0.127390 0.433917 0.124 Uiso 0.4 1 calc R U P C 2
H31C H 1.031617 0.168679 0.365924 0.124 Uiso 0.4 1 calc R U P C 2
C32 C 1.0943(14) 0.1891(15) 0.402(2) 0.078(10) Uiso 0.6 1 d . . P D 1
C33 C 1.1463(15) 0.1673(14) 0.461(2) 0.095(11) Uani 0.6 1 d . . P D 1
H33A H 1.150570 0.158599 0.510461 0.143 Uiso 0.6 1 calc R U P D 1
H33B H 1.172003 0.192409 0.473355 0.143 Uiso 0.6 1 calc R U P D 1
H33C H 1.150346 0.136781 0.439142 0.143 Uiso 0.6 1 calc R U P D 1
C34 C 1.0866(14) 0.2305(13) 0.4426(16) 0.086(10) Uani 0.6 1 d . . P D 1
H34A H 1.079158 0.215576 0.477274 0.129 Uiso 0.6 1 calc R U P D 1
H34B H 1.058061 0.251874 0.402352 0.129 Uiso 0.6 1 calc R U P D 1
H34C H 1.117470 0.251123 0.474518 0.129 Uiso 0.6 1 calc R U P D 1
C32A C 1.1058(17) 0.1725(16) 0.412(2) 0.049(8) Uiso 0.4 1 d . . P D 2
C33A C 1.154(2) 0.132(2) 0.451(3) 0.094(15) Uiso 0.4 1 d . . P D 2
H33D H 1.144567 0.104729 0.412700 0.141 Uiso 0.4 1 calc R U P D 2
H33E H 1.161855 0.117717 0.500200 0.141 Uiso 0.4 1 calc R U P D 2
H33F H 1.183819 0.149940 0.462478 0.141 Uiso 0.4 1 calc R U P D 2
C34A C 1.1235(19) 0.2124(18) 0.475(3) 0.078(12) Uiso 0.4 1 d . . P D 2
H34D H 1.159595 0.219575 0.501614 0.117 Uiso 0.4 1 calc R U P D 2
H34E H 1.118873 0.200159 0.514321 0.117 Uiso 0.4 1 calc R U P D 2
H34F H 1.103692 0.243426 0.450090 0.117 Uiso 0.4 1 calc R U P D 2
C35 C 1.0172(7) 0.2913(7) 0.1579(12) 0.078(5) Uani 1 1 d . . . . .
C36 C 0.9626(19) 0.2688(19) 0.106(3) 0.081(13) Uiso 0.6 1 d . . P E 1
H36A H 0.960386 0.242641 0.070434 0.121 Uiso 0.6 1 calc R U P E 1
H36B H 0.938121 0.295815 0.073332 0.121 Uiso 0.6 1 calc R U P E 1
H36C H 0.954960 0.253767 0.139926 0.121 Uiso 0.6 1 calc R U P E 1
C37 C 1.0162(15) 0.3417(14) 0.192(2) 0.087(10) Uiso 0.6 1 d . . P E 1
H37A H 1.010895 0.335656 0.232633 0.131 Uiso 0.6 1 calc R U P E 1
H37B H 0.988491 0.362682 0.149344 0.131 Uiso 0.6 1 calc R U P E 1
H37C H 1.048638 0.359264 0.216315 0.131 Uiso 0.6 1 calc R U P E 1
C38 C 1.0275(15) 0.3004(16) 0.094(2) 0.098(11) Uiso 0.6 1 d . . P E 1
H38A H 1.002798 0.324782 0.054273 0.147 Uiso 0.6 1 calc R U P E 1
H38B H 1.061960 0.313852 0.121004 0.147 Uiso 0.6 1 calc R U P E 1
H38C H 1.024305 0.268243 0.068219 0.147 Uiso 0.6 1 calc R U P E 1
C36A C 0.964(4) 0.278(4) 0.095(6) 0.11(3) Uiso 0.4 1 d . . P E 2
H36D H 0.946509 0.307249 0.060450 0.163 Uiso 0.4 1 calc R U P E 2
H36E H 0.962903 0.249587 0.063980 0.163 Uiso 0.4 1 calc R U P E 2
H36F H 0.947599 0.268010 0.119591 0.163 Uiso 0.4 1 calc R U P E 2
C37A C 1.012(3) 0.329(3) 0.215(4) 0.108(19) Uiso 0.4 1 d . . P E 2
H37D H 1.044846 0.346355 0.252599 0.162 Uiso 0.4 1 calc R U P E 2
H37E H 1.003280 0.309440 0.244176 0.162 Uiso 0.4 1 calc R U P E 2
H37F H 0.985852 0.354556 0.181713 0.162 Uiso 0.4 1 calc R U P E 2
C38A C 1.0418(17) 0.3207(17) 0.123(3) 0.067(10) Uiso 0.4 1 d . . P E 2
H38D H 1.077186 0.329093 0.165813 0.101 Uiso 0.4 1 calc R U P E 2
H38E H 1.040629 0.299147 0.083483 0.101 Uiso 0.4 1 calc R U P E 2
H38F H 1.022704 0.351974 0.096628 0.101 Uiso 0.4 1 calc R U P E 2
N1S N 1.1666(19) 0.3366(19) 0.210(3) 0.080(13) Uiso 0.3 1 d . . P . .
C11S C 1.162(2) 0.3481(19) 0.164(3) 0.067(13) Uiso 0.3 1 d D . P . .
C12S C 1.149(2) 0.377(2) 0.092(3) 0.069(13) Uiso 0.3 1 d D . P . .
H12D H 1.162012 0.358701 0.067064 0.104 Uiso 0.3 1 calc R U P . .
H12E H 1.112027 0.380298 0.053847 0.104 Uiso 0.3 1 calc R U P . .
H12F H 1.164407 0.410859 0.108156 0.104 Uiso 0.3 1 calc R U P . .
N2S N 0.522(5) 0.000000 -0.385(8) 0.09(3) Uiso 0.2 2 d S . P . .
C21S C 0.518(6) 0.000000 -0.352(8) 0.09(4) Uiso 0.2 2 d DS . P . .
C22S C 0.500(6) 0.000000 -0.299(9) 0.11(5) Uiso 0.2 2 d DS . P . .
H22A H 0.463390 0.000000 -0.322650 0.165 Uiso 0.2 2 d S U P . .
H22B H 0.512390 0.031280 -0.259360 0.165 Uiso 0.1 1 d . U P . .
H22C H 0.515680 -0.029310 -0.255120 0.165 Uiso 0.1 1 d . U P . .
N32S N 1.269(2) 0.211(2) 0.502(3) 0.045(11) Uiso 0.2 1 d . . P F 1
C31S C 1.282(2) 0.176(2) 0.530(3) 0.033(11) Uiso 0.2 1 d D . P F 1
C32S C 1.289(4) 0.161(4) 0.607(4) 0.10(3) Uiso 0.2 1 d D . P F 1
H32A H 1.301637 0.126262 0.621770 0.147 Uiso 0.2 1 calc R U P F 1
H32B H 1.313810 0.184165 0.650195 0.147 Uiso 0.2 1 calc R U P F 1
H32C H 1.256547 0.163867 0.598889 0.147 Uiso 0.2 1 calc R U P F 1
N31S N 1.264(4) 0.196(3) 0.469(6) 0.08(2) Uiso 0.2 1 d . . P G 2
C33S C 1.285(3) 0.188(3) 0.504(5) 0.054(17) Uiso 0.2 1 d D . P G 2
C34S C 1.320(4) 0.154(4) 0.576(6) 0.12(4) Uiso 0.2 1 d D . P G 2
H34G H 1.351764 0.172107 0.615341 0.185 Uiso 0.2 1 calc R U P G 2
H34H H 1.303867 0.143094 0.599826 0.185 Uiso 0.2 1 calc R U P G 2
H34I H 1.328646 0.123647 0.558005 0.185 Uiso 0.2 1 calc R U P G 2
N4S N 0.500000 0.281(3) -0.500000 0.10(2) Uiso 0.3 2 d DS . P H 3
C41S C 0.487(4) 0.244(3) -0.529(5) 0.07(2) Uiso 0.15 1 d D . P H 3
C42S C 0.458(5) 0.207(5) -0.565(8) 0.10(4) Uiso 0.15 1 d . . P H 3
H42A H 0.433977 0.213543 -0.621921 0.145 Uiso 0.15 1 calc R U P H 3
H42B H 0.478069 0.176577 -0.555919 0.145 Uiso 0.15 1 calc R U P H 3
H42C H 0.438434 0.200135 -0.543612 0.145 Uiso 0.15 1 calc R U P H 3
N62S N 0.443(5) 0.116(5) -0.535(8) 0.07(3) Uiso 0.1 1 d . . P I 1
C64S C 0.424(4) 0.119(4) -0.436(6) 0.03(2) Uiso 0.1 1 d . . P I 1
H64A H 0.417910 0.086949 -0.419473 0.045 Uiso 0.1 1 calc R U P I 1
H64B H 0.452953 0.136492 -0.389262 0.045 Uiso 0.1 1 calc R U P I 1
H64C H 0.393555 0.140621 -0.460660 0.045 Uiso 0.1 1 calc R U P I 1
C63S C 0.434(4) 0.110(4) -0.492(6) 0.04(2) Uiso 0.1 1 d . . P I 1
N6S N 0.394(5) 0.101(5) -0.438(7) 0.10(3) Uiso 0.15 1 d . . P J 2
C61S C 0.419(4) 0.127(4) -0.414(7) 0.07(3) Uiso 0.15 1 d . . P J 2
C62S C 0.446(4) 0.140(3) -0.439(5) 0.05(2) Uiso 0.15 1 d . . P J 2
H62A H 0.468970 0.167852 -0.404691 0.079 Uiso 0.15 1 calc R U P J 2
H62B H 0.465296 0.111383 -0.435675 0.079 Uiso 0.15 1 calc R U P J 2
H62C H 0.422956 0.152410 -0.493920 0.079 Uiso 0.15 1 calc R U P J 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P10 2.251(4) 2_755 ?
Cu1 P1 2.436(5) . ?
Cu1 I1 2.592(3) . ?
Cu1 I6 2.673(3) . ?
Cu1 Cu1 2.888(5) 6 ?
Cu2 P2 2.274(4) . ?
Cu2 P2 2.274(4) 6 ?
Cu2 I2 2.512(4) 6 ?
Cu2 I2 2.512(4) . ?
Cu2 I6 2.705(4) . ?
Cu3 P5 2.303(6) . ?
Cu3 P3 2.332(4) . ?
Cu3 P3 2.333(4) 6 ?
Cu3 I3 2.538(3) . ?
Cu4 P8 2.287(4) . ?
Cu4 P6 2.299(5) . ?
Cu4 P4 2.307(4) . ?
Cu4 I4 2.526(2) . ?
Cu5 P9 2.352(4) 6 ?
Cu5 P9 2.352(4) . ?
Cu5 P7 2.378(6) . ?
Cu5 I5 2.539(4) . ?
I2 I2 0.30(2) 6 ?
Ta1 C1 2.103(18) . ?
Ta1 C2 2.112(17) . ?
Ta1 C10 2.354(16) . ?
Ta1 C7 2.390(16) . ?
Ta1 C6 2.400(16) . ?
Ta1 C9 2.401(14) . ?
Ta1 C8 2.404(15) . ?
Ta1 P2 2.592(4) . ?
Ta1 P3 2.635(4) . ?
Ta1 P4 2.644(4) . ?
Ta1 P1 2.681(4) . ?
Ta2 C3 2.12(2) . ?
Ta2 C3 2.115(19) 6 ?
Ta2 C21 2.403(12) . ?
Ta2 C21 2.403(12) 6 ?
Ta2 C20 2.41(2) . ?
Ta2 C19 2.463(17) . ?
Ta2 C19 2.463(17) 6 ?
Ta2 P5 2.609(5) . ?
Ta2 P6 2.627(4) 6 ?
Ta2 P6 2.627(4) . ?
Ta2 P7 2.698(5) . ?
Ta3 C5 2.101(17) . ?
Ta3 C4 2.11(2) . ?
Ta3 C27 2.392(15) . ?
Ta3 C28 2.400(17) . ?
Ta3 C29 2.411(16) . ?
Ta3 C30 2.425(13) . ?
Ta3 C26 2.427(13) . ?
Ta3 P8 2.589(4) . ?
Ta3 P10 2.655(4) . ?
Ta3 P9 2.665(4) . ?
Ta3 P11 2.671(4) . ?
P1 P2 2.139(6) . ?
P1 P4 2.175(5) . ?
P2 P3 2.147(5) . ?
P3 P4 2.165(6) . ?
P5 P6 2.140(6) 6 ?
P5 P6 2.140(6) . ?
P6 P7 2.160(6) . ?
P8 P9 2.143(6) . ?
P8 P11 2.150(5) . ?
P9 P10 2.169(5) . ?
P10 P11 2.175(6) . ?
C1 O1 1.116(19) . ?
C2 O2 1.113(18) . ?
C3 O3 1.10(2) . ?
C4 O4 1.10(2) . ?
C5 O5 1.142(18) . ?
C6 C10 1.40(2) . ?
C6 C7 1.47(2) . ?
C6 C11 1.56(2) . ?
C7 C8 1.44(2) . ?
C8 C9 1.39(2) . ?
C8 C15 1.50(2) . ?
C9 C10 1.37(2) . ?
C11 C14 1.51(3) . ?
C11 C13 1.52(2) . ?
C11 C12 1.54(2) . ?
C15 C18 1.39(6) . ?
C15 C16A 1.47(5) . ?
C15 C17 1.52(8) . ?
C15 C17A 1.52(4) . ?
C15 C16 1.54(5) . ?
C15 C18A 1.60(5) . ?
C19 C21 1.43(2) . ?
C19 C22 1.45(3) . ?
C19 C20 1.45(2) . ?
C21 C21 1.43(4) 6 ?
C22 C25 1.53(2) . ?
C22 C24 1.53(2) . ?
C22 C23 1.58(3) . ?
C26 C32 1.41(4) . ?
C26 C27 1.42(2) . ?
C26 C30 1.45(2) . ?
C26 C32A 1.63(4) . ?
C27 C28 1.44(2) . ?
C28 C29 1.41(2) . ?
C28 C35 1.48(3) . ?
C29 C30 1.43(2) . ?
C31 C32A 1.47(4) . ?
C31 C32 1.53(4) . ?
C32 C34 1.49(5) . ?
C32 C33 1.50(5) . ?
C32A C34A 1.50(6) . ?
C32A C33A 1.66(7) . ?
C35 C36A 1.46(9) . ?
C35 C37 1.52(4) . ?
C35 C36 1.55(5) . ?
C35 C38 1.58(4) . ?
C35 C38A 1.59(4) . ?
C35 C37A 1.64(7) . ?
N1S C11S 0.92(6) . ?
C11S C12S 1.51(2) . ?
N2S C21S 0.79(15) . ?
C21S C22S 1.54(2) . ?
N32S C31S 1.05(8) . ?
C31S C32S 1.54(2) . ?
N31S C33S 0.67(10) . ?
C33S C34S 1.53(2) . ?
N4S C41S 1.09(3) 2_654 ?
N4S C41S 1.09(3) . ?
C41S C41S 0.99(18) 2_654 ?
C41S C42S 1.27(15) . ?
C41S C42S 1.98(17) 2_654 ?
N62S C63S 1.11(16) . ?
C64S C63S 1.42(16) . ?
N6S C61S 0.94(15) . ?
C61S C62S 1.32(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P10 Cu1 P1 118.60(18) 2_755 . ?
P10 Cu1 I1 121.23(15) 2_755 . ?
P1 Cu1 I1 98.35(12) . . ?
P10 Cu1 I6 103.84(13) 2_755 . ?
P1 Cu1 I6 104.18(14) . . ?
I1 Cu1 I6 109.49(10) . . ?
P10 Cu1 Cu1 113.45(13) 2_755 6 ?
P1 Cu1 Cu1 127.72(11) . 6 ?
I1 Cu1 Cu1 56.14(6) . 6 ?
I6 Cu1 Cu1 57.29(6) . 6 ?
P2 Cu2 P2 95.1(2) . 6 ?
P2 Cu2 I2 119.4(3) . 6 ?
P2 Cu2 I2 125.3(3) 6 6 ?
P2 Cu2 I2 125.3(3) . . ?
P2 Cu2 I2 119.4(3) 6 . ?
I2 Cu2 I2 6.8(5) 6 . ?
P2 Cu2 I6 97.51(15) . . ?
P2 Cu2 I6 97.51(15) 6 . ?
I2 Cu2 I6 116.38(13) 6 . ?
I2 Cu2 I6 116.38(13) . . ?
P5 Cu3 P3 96.94(15) . . ?
P5 Cu3 P3 96.94(15) . 6 ?
P3 Cu3 P3 102.0(2) . 6 ?
P5 Cu3 I3 122.29(17) . . ?
P3 Cu3 I3 117.24(13) . . ?
P3 Cu3 I3 117.24(13) 6 . ?
P8 Cu4 P6 102.62(16) . . ?
P8 Cu4 P4 104.00(15) . . ?
P6 Cu4 P4 99.38(16) . . ?
P8 Cu4 I4 117.73(13) . . ?
P6 Cu4 I4 113.23(12) . . ?
P4 Cu4 I4 117.35(14) . . ?
P9 Cu5 P9 108.2(2) 6 . ?
P9 Cu5 P7 102.68(16) 6 . ?
P9 Cu5 P7 102.68(16) . . ?
P9 Cu5 I5 115.97(13) 6 . ?
P9 Cu5 I5 115.97(13) . . ?
P7 Cu5 I5 109.68(18) . . ?
Cu1 I1 Cu1 67.72(12) . 6 ?
I2 I2 Cu2 86.6(2) 6 . ?
Cu1 I6 Cu1 65.41(12) . 6 ?
Cu1 I6 Cu2 99.46(9) . . ?
Cu1 I6 Cu2 99.46(9) 6 . ?
C1 Ta1 C2 87.6(7) . . ?
C1 Ta1 C10 75.2(6) . . ?
C2 Ta1 C10 98.0(6) . . ?
C1 Ta1 C7 122.9(6) . . ?
C2 Ta1 C7 126.6(6) . . ?
C10 Ta1 C7 57.8(6) . . ?
C1 Ta1 C6 87.3(6) . . ?
C2 Ta1 C6 131.1(6) . . ?
C10 Ta1 C6 34.2(6) . . ?
C7 Ta1 C6 35.7(6) . . ?
C1 Ta1 C9 99.8(6) . . ?
C2 Ta1 C9 76.6(6) . . ?
C10 Ta1 C9 33.5(6) . . ?
C7 Ta1 C9 57.2(6) . . ?
C6 Ta1 C9 56.5(6) . . ?
C1 Ta1 C8 131.1(6) . . ?
C2 Ta1 C8 91.6(7) . . ?
C10 Ta1 C8 56.5(6) . . ?
C7 Ta1 C8 35.0(6) . . ?
C6 Ta1 C8 57.8(6) . . ?
C9 Ta1 C8 33.7(6) . . ?
C1 Ta1 P2 123.6(5) . . ?
C2 Ta1 P2 124.8(4) . . ?
C10 Ta1 P2 131.2(4) . . ?
C7 Ta1 P2 76.7(4) . . ?
C6 Ta1 P2 97.8(4) . . ?
C9 Ta1 P2 129.5(4) . . ?
C8 Ta1 P2 96.2(4) . . ?
C1 Ta1 P3 75.3(5) . . ?
C2 Ta1 P3 124.2(5) . . ?
C10 Ta1 P3 126.5(4) . . ?
C7 Ta1 P3 106.7(4) . . ?
C6 Ta1 P3 101.2(4) . . ?
C9 Ta1 P3 157.7(4) . . ?
C8 Ta1 P3 138.9(5) . . ?
P2 Ta1 P3 48.50(12) . . ?
C1 Ta1 P4 77.3(4) . . ?
C2 Ta1 P4 76.2(5) . . ?
C10 Ta1 P4 152.2(5) . . ?
C7 Ta1 P4 146.3(4) . . ?
C6 Ta1 P4 148.4(4) . . ?
C9 Ta1 P4 152.8(4) . . ?
C8 Ta1 P4 149.2(4) . . ?
P2 Ta1 P4 69.61(13) . . ?
P3 Ta1 P4 48.43(13) . . ?
C1 Ta1 P1 125.4(4) . . ?
C2 Ta1 P1 77.0(4) . . ?
C10 Ta1 P1 157.9(5) . . ?
C7 Ta1 P1 107.7(4) . . ?
C6 Ta1 P1 140.7(4) . . ?
C9 Ta1 P1 125.8(4) . . ?
C8 Ta1 P1 101.8(4) . . ?
P2 Ta1 P1 47.82(13) . . ?
P3 Ta1 P1 71.59(12) . . ?
P4 Ta1 P1 48.21(11) . . ?
C3 Ta2 C3 89.8(10) . 6 ?
C3 Ta2 C21 75.7(5) . . ?
C3 Ta2 C21 100.0(6) 6 . ?
C3 Ta2 C21 100.0(6) . 6 ?
C3 Ta2 C21 75.7(5) 6 6 ?
C21 Ta2 C21 34.6(8) . 6 ?
C3 Ta2 C20 123.7(5) . . ?
C3 Ta2 C20 123.7(5) 6 . ?
C21 Ta2 C20 56.6(6) . . ?
C21 Ta2 C20 56.6(6) 6 . ?
C3 Ta2 C19 89.1(6) . . ?
C3 Ta2 C19 132.1(5) 6 . ?
C21 Ta2 C19 34.1(5) . . ?
C21 Ta2 C19 57.4(5) 6 . ?
C20 Ta2 C19 34.6(5) . . ?
C3 Ta2 C19 132.1(5) . 6 ?
C3 Ta2 C19 89.1(6) 6 6 ?
C21 Ta2 C19 57.4(5) . 6 ?
C21 Ta2 C19 34.1(5) 6 6 ?
C20 Ta2 C19 34.6(5) . 6 ?
C19 Ta2 C19 58.1(8) . 6 ?
C3 Ta2 P5 123.0(4) . . ?
C3 Ta2 P5 123.0(4) 6 . ?
C21 Ta2 P5 130.6(4) . . ?
C21 Ta2 P5 130.6(4) 6 . ?
C20 Ta2 P5 78.1(5) . . ?
C19 Ta2 P5 96.9(4) . . ?
C19 Ta2 P5 96.9(4) 6 . ?
C3 Ta2 P6 123.9(4) . 6 ?
C3 Ta2 P6 74.9(4) 6 6 ?
C21 Ta2 P6 159.1(4) . 6 ?
C21 Ta2 P6 126.1(4) 6 6 ?
C20 Ta2 P6 108.9(4) . 6 ?
C19 Ta2 P6 140.2(4) . 6 ?
C19 Ta2 P6 101.9(4) 6 6 ?
P5 Ta2 P6 48.25(12) . 6 ?
C3 Ta2 P6 74.9(4) . . ?
C3 Ta2 P6 123.9(4) 6 . ?
C21 Ta2 P6 126.1(4) . . ?
C21 Ta2 P6 159.1(4) 6 . ?
C20 Ta2 P6 108.9(4) . . ?
C19 Ta2 P6 101.9(4) . . ?
C19 Ta2 P6 140.2(4) 6 . ?
P5 Ta2 P6 48.25(12) . . ?
P6 Ta2 P6 70.75(17) 6 . ?
C3 Ta2 P7 76.2(4) . . ?
C3 Ta2 P7 76.2(4) 6 . ?
C21 Ta2 P7 151.7(4) . . ?
C21 Ta2 P7 151.7(4) 6 . ?
C20 Ta2 P7 148.0(5) . . ?
C19 Ta2 P7 148.7(4) . . ?
C19 Ta2 P7 148.7(4) 6 . ?
P5 Ta2 P7 69.85(17) . . ?
P6 Ta2 P7 47.84(12) 6 . ?
P6 Ta2 P7 47.85(12) . . ?
C5 Ta3 C4 94.3(7) . . ?
C5 Ta3 C27 120.6(6) . . ?
C4 Ta3 C27 121.5(6) . . ?
C5 Ta3 C28 85.5(6) . . ?
C4 Ta3 C28 131.2(7) . . ?
C27 Ta3 C28 35.1(5) . . ?
C5 Ta3 C29 73.5(6) . . ?
C4 Ta3 C29 99.4(7) . . ?
C27 Ta3 C29 56.4(5) . . ?
C28 Ta3 C29 34.1(6) . . ?
C5 Ta3 C30 98.3(5) . . ?
C4 Ta3 C30 73.9(7) . . ?
C27 Ta3 C30 57.1(6) . . ?
C28 Ta3 C30 58.0(6) . . ?
C29 Ta3 C30 34.5(5) . . ?
C5 Ta3 C26 130.2(5) . . ?
C4 Ta3 C26 87.2(7) . . ?
C27 Ta3 C26 34.3(6) . . ?
C28 Ta3 C26 58.4(6) . . ?
C29 Ta3 C26 57.2(5) . . ?
C30 Ta3 C26 34.9(5) . . ?
C5 Ta3 P8 122.5(4) . . ?
C4 Ta3 P8 120.3(6) . . ?
C27 Ta3 P8 80.5(4) . . ?
C28 Ta3 P8 99.5(4) . . ?
C29 Ta3 P8 133.0(4) . . ?
C30 Ta3 P8 132.8(4) . . ?
C26 Ta3 P8 98.2(4) . . ?
C5 Ta3 P10 75.6(4) . . ?
C4 Ta3 P10 78.8(5) . . ?
C27 Ta3 P10 149.5(4) . . ?
C28 Ta3 P10 146.1(4) . . ?
C29 Ta3 P10 148.9(3) . . ?
C30 Ta3 P10 151.5(5) . . ?
C26 Ta3 P10 151.9(4) . . ?
P8 Ta3 P10 69.15(11) . . ?
C5 Ta3 P9 123.5(5) . . ?
C4 Ta3 P9 72.9(5) . . ?
C27 Ta3 P9 112.2(4) . . ?
C28 Ta3 P9 143.7(4) . . ?
C29 Ta3 P9 161.1(4) . . ?
C30 Ta3 P9 127.5(4) . . ?
C26 Ta3 P9 104.5(4) . . ?
P8 Ta3 P9 48.11(12) . . ?
P10 Ta3 P9 48.12(11) . . ?
C5 Ta3 P11 74.4(4) . . ?
C4 Ta3 P11 127.0(5) . . ?
C27 Ta3 P11 107.9(4) . . ?
C28 Ta3 P11 99.9(4) . . ?
C29 Ta3 P11 124.5(4) . . ?
C30 Ta3 P11 157.7(4) . . ?
C26 Ta3 P11 139.3(4) . . ?
P8 Ta3 P11 48.22(10) . . ?
P10 Ta3 P11 48.19(13) . . ?
P9 Ta3 P11 71.79(12) . . ?
P2 P1 P4 87.7(2) . . ?
P2 P1 Cu1 100.4(2) . . ?
P4 P1 Cu1 122.4(2) . . ?
P2 P1 Ta1 63.93(14) . . ?
P4 P1 Ta1 65.01(14) . . ?
Cu1 P1 Ta1 163.4(2) . . ?
P1 P2 P3 93.0(2) . . ?
P1 P2 Cu2 126.7(2) . . ?
P3 P2 Cu2 131.5(2) . . ?
P1 P2 Ta1 68.25(16) . . ?
P3 P2 Ta1 66.78(15) . . ?
Cu2 P2 Ta1 147.36(19) . . ?
P2 P3 P4 87.8(2) . . ?
P2 P3 Cu3 124.3(2) . . ?
P4 P3 Cu3 128.5(2) . . ?
P2 P3 Ta1 64.72(15) . . ?
P4 P3 Ta1 66.00(15) . . ?
Cu3 P3 Ta1 159.6(2) . . ?
P3 P4 P1 91.5(2) . . ?
P3 P4 Cu4 128.0(2) . . ?
P1 P4 Cu4 134.9(2) . . ?
P3 P4 Ta1 65.57(15) . . ?
P1 P4 Ta1 66.79(15) . . ?
Cu4 P4 Ta1 143.61(19) . . ?
P6 P5 P6 90.6(3) 6 . ?
P6 P5 Cu3 132.43(16) 6 . ?
P6 P5 Cu3 132.42(16) . . ?
P6 P5 Ta2 66.33(17) 6 . ?
P6 P5 Ta2 66.33(17) . . ?
Cu3 P5 Ta2 141.3(2) . . ?
P5 P6 P7 89.9(2) . . ?
P5 P6 Cu4 126.6(2) . . ?
P7 P6 Cu4 127.6(2) . . ?
P5 P6 Ta2 65.42(16) . . ?
P7 P6 Ta2 67.79(16) . . ?
Cu4 P6 Ta2 155.55(18) . . ?
P6 P7 P6 89.5(3) 6 . ?
P6 P7 Cu5 128.48(17) 6 . ?
P6 P7 Cu5 128.48(17) . . ?
P6 P7 Ta2 64.36(16) 6 . ?
P6 P7 Ta2 64.36(16) . . ?
Cu5 P7 Ta2 156.4(3) . . ?
P9 P8 P11 93.6(2) . . ?
P9 P8 Cu4 132.1(2) . . ?
P11 P8 Cu4 128.1(2) . . ?
P9 P8 Ta3 67.78(15) . . ?
P11 P8 Ta3 67.88(15) . . ?
Cu4 P8 Ta3 143.25(17) . . ?
P8 P9 P10 87.3(2) . . ?
P8 P9 Cu5 125.4(2) . . ?
P10 P9 Cu5 136.3(2) . . ?
P8 P9 Ta3 64.10(15) . . ?
P10 P9 Ta3 65.72(15) . . ?
Cu5 P9 Ta3 150.28(17) . . ?
P9 P10 P11 92.14(19) . . ?
P9 P10 Cu1 131.3(2) . 2_755 ?
P11 P10 Cu1 136.4(2) . 2_755 ?
P9 P10 Ta3 66.16(14) . . ?
P11 P10 Ta3 66.29(15) . . ?
Cu1 P10 Ta3 128.95(19) 2_755 . ?
P8 P11 P10 87.0(2) . . ?
P8 P11 Ta3 63.90(14) . . ?
P10 P11 Ta3 65.52(15) . . ?
O1 C1 Ta1 177.4(17) . . ?
O2 C2 Ta1 179.0(15) . . ?
O3 C3 Ta2 176.7(13) . . ?
O4 C4 Ta3 179.0(19) . . ?
O5 C5 Ta3 178.3(14) . . ?
C10 C6 C7 106.2(15) . . ?
C10 C6 C11 130.1(15) . . ?
C7 C6 C11 123.0(15) . . ?
C10 C6 Ta1 71.1(10) . . ?
C7 C6 Ta1 71.8(9) . . ?
C11 C6 Ta1 129.4(11) . . ?
C8 C7 C6 105.9(15) . . ?
C8 C7 Ta1 73.1(9) . . ?
C6 C7 Ta1 72.5(9) . . ?
C9 C8 C7 108.0(15) . . ?
C9 C8 C15 127.6(16) . . ?
C7 C8 C15 123.0(17) . . ?
C9 C8 Ta1 73.0(9) . . ?
C7 C8 Ta1 72.0(9) . . ?
C15 C8 Ta1 131.3(11) . . ?
C10 C9 C8 109.3(15) . . ?
C10 C9 Ta1 71.4(9) . . ?
C8 C9 Ta1 73.3(8) . . ?
C9 C10 C6 110.5(16) . . ?
C9 C10 Ta1 75.2(9) . . ?
C6 C10 Ta1 74.7(9) . . ?
C14 C11 C13 105.8(16) . . ?
C14 C11 C12 112.2(15) . . ?
C13 C11 C12 109.2(17) . . ?
C14 C11 C6 104.9(15) . . ?
C13 C11 C6 114.6(14) . . ?
C12 C11 C6 110.0(15) . . ?
C18 C15 C8 116(3) . . ?
C16A C15 C8 116(2) . . ?
C18 C15 C17 107(4) . . ?
C8 C15 C17 114(4) . . ?
C16A C15 C17A 113(3) . . ?
C8 C15 C17A 106(2) . . ?
C18 C15 C16 108(3) . . ?
C8 C15 C16 108(2) . . ?
C17 C15 C16 104(4) . . ?
C16A C15 C18A 107(3) . . ?
C8 C15 C18A 110(2) . . ?
C17A C15 C18A 105(3) . . ?
C21 C19 C22 128.2(15) . . ?
C21 C19 C20 104.9(16) . . ?
C22 C19 C20 126.2(16) . . ?
C21 C19 Ta2 70.7(9) . . ?
C22 C19 Ta2 130.1(10) . . ?
C20 C19 Ta2 70.9(10) . . ?
C19 C20 C19 111(2) . 6 ?
C19 C20 Ta2 74.5(11) . . ?
C19 C20 Ta2 74.5(11) 6 . ?
C19 C21 C21 109.6(10) . 6 ?
C19 C21 Ta2 75.2(8) . . ?
C21 C21 Ta2 72.7(4) 6 . ?
C19 C22 C25 117.0(14) . . ?
C19 C22 C24 105.4(15) . . ?
C25 C22 C24 105.9(16) . . ?
C19 C22 C23 112.6(16) . . ?
C25 C22 C23 108.7(16) . . ?
C24 C22 C23 106.4(14) . . ?
C32 C26 C27 118(2) . . ?
C32 C26 C30 132(2) . . ?
C27 C26 C30 106.5(13) . . ?
C27 C26 C32A 131(2) . . ?
C30 C26 C32A 122(2) . . ?
C32 C26 Ta3 137.1(18) . . ?
C27 C26 Ta3 71.5(7) . . ?
C30 C26 Ta3 72.5(7) . . ?
C32A C26 Ta3 123.7(17) . . ?
C26 C27 C28 110.6(14) . . ?
C26 C27 Ta3 74.2(9) . . ?
C28 C27 Ta3 72.8(9) . . ?
C29 C28 C27 105.3(15) . . ?
C29 C28 C35 126.4(15) . . ?
C27 C28 C35 125.6(15) . . ?
C29 C28 Ta3 73.4(10) . . ?
C27 C28 Ta3 72.1(10) . . ?
C35 C28 Ta3 133.5(12) . . ?
C28 C29 C30 110.8(14) . . ?
C28 C29 Ta3 72.5(9) . . ?
C30 C29 Ta3 73.3(9) . . ?
C29 C30 C26 106.7(15) . . ?
C29 C30 Ta3 72.2(8) . . ?
C26 C30 Ta3 72.6(7) . . ?
C26 C32 C34 114(3) . . ?
C26 C32 C33 107(3) . . ?
C34 C32 C33 108(3) . . ?
C26 C32 C31 117(2) . . ?
C34 C32 C31 108(3) . . ?
C33 C32 C31 102(3) . . ?
C31 C32A C34A 116(3) . . ?
C31 C32A C26 108(3) . . ?
C34A C32A C26 103(3) . . ?
C31 C32A C33A 109(3) . . ?
C34A C32A C33A 106(4) . . ?
C26 C32A C33A 116(3) . . ?
C36A C35 C28 122(4) . . ?
C28 C35 C37 113(2) . . ?
C28 C35 C36 111(2) . . ?
C37 C35 C36 109(3) . . ?
C28 C35 C38 111.7(19) . . ?
C37 C35 C38 110(2) . . ?
C36 C35 C38 102(3) . . ?
C36A C35 C38A 111(4) . . ?
C28 C35 C38A 111(2) . . ?
C36A C35 C37A 102(5) . . ?
C28 C35 C37A 98(3) . . ?
C38A C35 C37A 110(3) . . ?
N1S C11S C12S 167(7) . . ?
N2S C21S C22S 171(10) . . ?
N32S C31S C32S 124(7) . . ?
N31S C33S C34S 161(10) . . ?
C41S N4S C41S 54(10) 2_654 . ?
C41S C41S N4S 63(5) 2_654 . ?
C41S C41S C42S 121(10) 2_654 . ?
N4S C41S C42S 160(10) . . ?
C41S C41S C42S 33(6) 2_654 2_654 ?
N4S C41S C42S 94(7) . 2_654 ?
C42S C41S C42S 96(10) . 2_654 ?
N62S C63S C64S 161(10) . . ?
N6S C61S C62S 125(10) . . ?

_refine_diff_density_max         4.462
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.233


_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Efflorescent,X-ray sensitive'
