#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301993
loop_
_publ_author_name
'Jamie S. Ritch'
'Tristram Chivers'
_publ_section_title
;
Group 11 Complexes of the P,Te-Centered Ligand [TePiPr2NPiPr2]-:
Synthesis, Structures, and Insertion Reactions of the Copper(I) Complex
with Chalcogens
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3857
_journal_page_last               3865
_journal_paper_doi               10.1021/ic802428b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H84 Cu3 N3 O3 P6 Te3'
_chemical_formula_sum            'C36 H84 Cu3 N3 O3 P6 Te3'
_chemical_formula_weight         1366.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.465(30)
_cell_angle_beta                 105.978(30)
_cell_angle_gamma                108.983(30)
_cell_formula_units_Z            2
_cell_length_a                   14.4878(29)
_cell_length_b                   15.2199(30)
_cell_length_c                   15.4833(31)
_cell_measurement_reflns_used    43382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.80
_cell_volume                     2776.5(17)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43382
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.210
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9787
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+17.1004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                7101
_reflns_number_total             9787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802428b_si_001_4.cif
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2776.4(17)
_cod_database_code               4301993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.38389(4) 0.51132(4) 0.41220(4) 0.03374(14) Uani 1 1 d . . .
P1 P 0.24956(17) 0.52803(16) 0.28841(16) 0.0412(5) Uani 1 1 d . . .
C1 C 0.2271(9) 0.6638(8) 0.4405(8) 0.069(3) Uani 1 1 d . . .
H1A H 0.2305 0.7324 0.4721 0.103 Uiso 1 1 calc R . .
H1B H 0.2778 0.6549 0.4896 0.103 Uiso 1 1 calc R . .
H1C H 0.1539 0.6098 0.4167 0.103 Uiso 1 1 calc R . .
C2 C 0.2562(7) 0.6551(7) 0.3528(7) 0.053(2) Uani 1 1 d . . .
H2A H 0.2020 0.6629 0.3036 0.064 Uiso 1 1 calc R . .
C3 C 0.3649(8) 0.7416(7) 0.3855(8) 0.069(3) Uani 1 1 d . . .
H3A H 0.3657 0.8086 0.4187 0.103 Uiso 1 1 calc R . .
H3B H 0.3797 0.7377 0.3267 0.103 Uiso 1 1 calc R . .
H3C H 0.4202 0.7349 0.4325 0.103 Uiso 1 1 calc R . .
C4 C 0.1002(7) 0.3211(7) 0.1936(7) 0.060(3) Uani 1 1 d . . .
H4A H 0.0285 0.2697 0.1775 0.090 Uiso 1 1 calc R . .
H4B H 0.1550 0.3073 0.2322 0.090 Uiso 1 1 calc R . .
H4C H 0.1068 0.3167 0.1312 0.090 Uiso 1 1 calc R . .
C5 C 0.1163(6) 0.4300(7) 0.2556(7) 0.051(2) Uani 1 1 d . . .
H5A H 0.1111 0.4329 0.3195 0.061 Uiso 1 1 calc R . .
C6 C 0.0271(8) 0.4520(8) 0.2001(8) 0.079(3) Uani 1 1 d . . .
H6A H -0.0434 0.3983 0.1839 0.118 Uiso 1 1 calc R . .
H6B H 0.0316 0.4515 0.1380 0.118 Uiso 1 1 calc R . .
H6C H 0.0364 0.5201 0.2431 0.118 Uiso 1 1 calc R . .
N1 N 0.2664(6) 0.5249(5) 0.1906(5) 0.0530(19) Uani 1 1 d . . .
P2 P 0.3230(3) 0.4708(2) 0.13202(19) 0.0665(8) Uani 1 1 d . . .
C7 C 0.119(2) 0.371(3) -0.038(3) 0.162(15) Uiso 0.50 1 d PD A 1
H7A H 0.0840 0.3551 -0.1086 0.243 Uiso 0.50 1 calc PR A 1
H7B H 0.0943 0.4140 0.0020 0.243 Uiso 0.50 1 calc PR A 1
H7C H 0.1011 0.3062 -0.0315 0.243 Uiso 0.50 1 calc PR A 1
C8 C 0.237(2) 0.4282(18) -0.0014(17) 0.071(7) Uiso 0.50 1 d PD A 1
H8A H 0.2551 0.4893 -0.0165 0.085 Uiso 0.50 1 calc PR A 1
C9 C 0.251(2) 0.3426(18) -0.0750(18) 0.090(7) Uiso 0.50 1 d PD A 1
H9A H 0.2018 0.3208 -0.1440 0.135 Uiso 0.50 1 calc PR A 1
H9B H 0.2341 0.2829 -0.0599 0.135 Uiso 0.50 1 calc PR A 1
H9C H 0.3253 0.3697 -0.0678 0.135 Uiso 0.50 1 calc PR A 1
C7A C 0.190(2) 0.344(2) -0.048(2) 0.110(9) Uiso 0.50 1 d PD A 2
H7D H 0.1576 0.3226 -0.1204 0.165 Uiso 0.50 1 calc PR A 2
H7E H 0.1350 0.3433 -0.0221 0.165 Uiso 0.50 1 calc PR A 2
H7F H 0.2167 0.2958 -0.0358 0.165 Uiso 0.50 1 calc PR A 2
C8A C 0.283(2) 0.4545(17) 0.006(2) 0.087(8) Uiso 0.50 1 d PD A 2
H8D H 0.3415 0.4642 -0.0188 0.104 Uiso 0.50 1 calc PR A 2
C9A C 0.2166(17) 0.5143(16) -0.0143(17) 0.074(6) Uiso 0.50 1 d PD A 2
H9D H 0.1926 0.5016 -0.0847 0.111 Uiso 0.50 1 calc PR A 2
H9E H 0.2615 0.5889 0.0294 0.111 Uiso 0.50 1 calc PR A 2
H9F H 0.1537 0.4899 0.0001 0.111 Uiso 0.50 1 calc PR A 2
C10 C 0.5454(16) 0.5375(15) 0.1738(16) 0.160(7) Uani 1 1 d . . .
H10A H 0.6161 0.5977 0.2045 0.240 Uiso 1 1 calc R A .
H10B H 0.5267 0.4971 0.1028 0.240 Uiso 1 1 calc R . .
H10C H 0.5477 0.4940 0.2086 0.240 Uiso 1 1 calc R . .
C11 C 0.4657(15) 0.5725(12) 0.1821(16) 0.135(7) Uani 1 1 d . A .
H11A H 0.4874 0.6043 0.2562 0.162 Uiso 1 1 calc R . .
C12 C 0.4725(16) 0.6607(12) 0.1591(15) 0.145(7) Uani 1 1 d . . .
H12A H 0.5482 0.7114 0.1872 0.218 Uiso 1 1 calc R A .
H12B H 0.4336 0.6938 0.1885 0.218 Uiso 1 1 calc R . .
H12C H 0.4403 0.6356 0.0861 0.218 Uiso 1 1 calc R . .
O1 O 0.3305(6) 0.3780(5) 0.1417(4) 0.0610(17) Uani 1 1 d . A .
Cu1 Cu 0.40209(9) 0.38524(8) 0.27556(8) 0.0493(3) Uani 1 1 d . . .
Te2 Te 0.50978(4) 0.28903(4) 0.29737(4) 0.04184(15) Uani 1 1 d . A .
P3 P 0.43130(18) 0.14471(17) 0.12706(16) 0.0448(5) Uani 1 1 d . . .
C13 C 0.6312(8) 0.1634(8) 0.1404(8) 0.066(3) Uani 1 1 d . . .
H13A H 0.6846 0.1747 0.1124 0.099 Uiso 1 1 calc R A .
H13B H 0.6093 0.0950 0.1399 0.099 Uiso 1 1 calc R . .
H13C H 0.6629 0.2174 0.2096 0.099 Uiso 1 1 calc R . .
C14 C 0.5348(7) 0.1679(7) 0.0783(6) 0.052(2) Uani 1 1 d . A .
H14A H 0.5030 0.1103 0.0091 0.062 Uiso 1 1 calc R . .
C15 C 0.5654(10) 0.2680(8) 0.0695(8) 0.074(3) Uani 1 1 d . . .
H15A H 0.6192 0.2766 0.0419 0.111 Uiso 1 1 calc R A .
H15B H 0.5955 0.3263 0.1361 0.111 Uiso 1 1 calc R . .
H15C H 0.5014 0.2664 0.0248 0.111 Uiso 1 1 calc R . .
C16 C 0.2848(9) 0.0818(8) -0.0655(7) 0.072(3) Uani 1 1 d . . .
H16A H 0.2259 0.0884 -0.1081 0.107 Uiso 1 1 calc R A .
H16B H 0.2602 0.0095 -0.0762 0.107 Uiso 1 1 calc R . .
H16C H 0.3459 0.1019 -0.0830 0.107 Uiso 1 1 calc R . .
C17 C 0.3197(7) 0.1531(7) 0.0455(6) 0.054(2) Uani 1 1 d . A .
H17A H 0.3459 0.2262 0.0544 0.065 Uiso 1 1 calc R . .
C18 C 0.2252(7) 0.1289(8) 0.0741(7) 0.061(3) Uani 1 1 d . . .
H18A H 0.1673 0.1349 0.0295 0.092 Uiso 1 1 calc R A .
H18B H 0.2486 0.1783 0.1437 0.092 Uiso 1 1 calc R . .
H18C H 0.1988 0.0581 0.0677 0.092 Uiso 1 1 calc R . .
N2 N 0.3953(6) 0.0309(5) 0.1198(5) 0.0495(18) Uani 1 1 d . A .
P4 P 0.35770(18) -0.01702(18) 0.18942(17) 0.0490(6) Uani 1 1 d . . .
C19 C 0.2239(12) -0.2122(10) 0.1604(11) 0.110(5) Uani 1 1 d . . .
H19A H 0.1744 -0.2848 0.1120 0.166 Uiso 1 1 calc R A .
H19B H 0.1863 -0.1815 0.1944 0.166 Uiso 1 1 calc R . .
H19C H 0.2854 -0.2091 0.2101 0.166 Uiso 1 1 calc R . .
C20 C 0.2637(8) -0.1519(7) 0.1054(8) 0.066(3) Uani 1 1 d . A .
H20A H 0.3015 -0.1847 0.0711 0.079 Uiso 1 1 calc R . .
C21 C 0.1694(10) -0.1593(9) 0.0259(10) 0.107(5) Uani 1 1 d . . .
H21A H 0.1199 -0.2325 -0.0203 0.160 Uiso 1 1 calc R A .
H21B H 0.1955 -0.1236 -0.0115 0.160 Uiso 1 1 calc R . .
H21C H 0.1317 -0.1267 0.0579 0.160 Uiso 1 1 calc R . .
C22 C 0.4788(13) 0.0075(13) 0.3787(11) 0.043(4) Uiso 0.50 1 d PD A 1
H22A H 0.5486 0.0202 0.4250 0.064 Uiso 0.50 1 calc PR A 1
H22B H 0.4232 -0.0596 0.3639 0.064 Uiso 0.50 1 calc PR A 1
H22C H 0.4608 0.0628 0.4096 0.064 Uiso 0.50 1 calc PR A 1
C23 C 0.4847(14) 0.0062(15) 0.2803(11) 0.040(4) Uiso 0.50 1 d PD A 1
H23A H 0.5338 0.0801 0.3009 0.048 Uiso 0.50 1 calc PR A 1
C24 C 0.5388(19) -0.0536(18) 0.2346(18) 0.057(7) Uiso 0.50 1 d PD A 1
H24A H 0.6063 -0.0374 0.2873 0.085 Uiso 0.50 1 calc PR A 1
H24B H 0.5540 -0.0337 0.1838 0.085 Uiso 0.50 1 calc PR A 1
H24C H 0.4909 -0.1283 0.2030 0.085 Uiso 0.50 1 calc PR A 1
C22A C 0.514(2) -0.088(2) 0.214(2) 0.074(8) Uiso 0.50 1 d PD A 2
H22D H 0.5645 -0.1015 0.2575 0.111 Uiso 0.50 1 calc PR A 2
H22E H 0.5526 -0.0381 0.1935 0.111 Uiso 0.50 1 calc PR A 2
H22F H 0.4607 -0.1530 0.1538 0.111 Uiso 0.50 1 calc PR A 2
C24A C 0.542(2) 0.0602(18) 0.3580(19) 0.100(8) Uiso 0.50 1 d PD A 2
H24D H 0.5953 0.0484 0.4018 0.150 Uiso 0.50 1 calc PR A 2
H24E H 0.5087 0.0926 0.3961 0.150 Uiso 0.50 1 calc PR A 2
H24F H 0.5785 0.1061 0.3329 0.150 Uiso 0.50 1 calc PR A 2
C23A C 0.4561(17) -0.0436(18) 0.2695(15) 0.068(6) Uiso 0.50 1 d PD A 2
H23B H 0.4193 -0.0918 0.2940 0.082 Uiso 0.50 1 calc PR A 2
O2 O 0.3035(5) 0.0296(5) 0.2477(5) 0.0600(17) Uani 1 1 d . A .
Cu2 Cu 0.37330(8) 0.18236(8) 0.34047(8) 0.0480(3) Uani 1 1 d . . .
Te3 Te 0.33638(4) 0.24810(4) 0.48962(4) 0.04089(15) Uani 1 1 d . A .
P5 P 0.14976(17) 0.11617(18) 0.4314(2) 0.0484(6) Uani 1 1 d . . .
C25 C 0.0844(7) 0.0831(7) 0.2332(7) 0.059(3) Uani 1 1 d . . .
H25A H 0.0596 0.0347 0.1629 0.089 Uiso 1 1 calc R A .
H25B H 0.1527 0.1428 0.2543 0.089 Uiso 1 1 calc R . .
H25C H 0.0305 0.1070 0.2401 0.089 Uiso 1 1 calc R . .
C26 C 0.1006(7) 0.0288(6) 0.2982(8) 0.056(2) Uani 1 1 d . A .
H26A H 0.1566 0.0062 0.2905 0.067 Uiso 1 1 calc R . .
C27 C -0.0046(7) -0.0699(7) 0.2627(9) 0.072(3) Uani 1 1 d . . .
H27A H -0.0286 -0.1156 0.1917 0.107 Uiso 1 1 calc R A .
H27B H -0.0605 -0.0499 0.2710 0.107 Uiso 1 1 calc R . .
H27C H 0.0089 -0.1066 0.3028 0.107 Uiso 1 1 calc R . .
C28 C 0.2021(11) 0.1054(11) 0.6106(11) 0.096(4) Uani 1 1 d . . .
H28A H 0.2056 0.0627 0.6461 0.143 Uiso 1 1 calc R A .
H28B H 0.1553 0.1368 0.6242 0.143 Uiso 1 1 calc R . .
H28C H 0.2746 0.1602 0.6337 0.143 Uiso 1 1 calc R . .
C29 C 0.1574(7) 0.0383(8) 0.4994(9) 0.061(3) Uani 1 1 d . A .
H29A H 0.0821 -0.0141 0.4777 0.074 Uiso 1 1 calc R . .
C30 C 0.2210(9) -0.0210(9) 0.4771(11) 0.086(4) Uani 1 1 d . . .
H30A H 0.2222 -0.0607 0.5161 0.130 Uiso 1 1 calc R A .
H30B H 0.2949 0.0281 0.4957 0.130 Uiso 1 1 calc R . .
H30C H 0.1871 -0.0687 0.4053 0.130 Uiso 1 1 calc R . .
N3 N 0.0682(5) 0.1607(6) 0.4509(6) 0.0538(19) Uani 1 1 d . A .
P6 P 0.06602(17) 0.26788(17) 0.46072(18) 0.0454(5) Uani 1 1 d . . .
C31 C -0.0892(8) 0.3322(7) 0.4024(9) 0.072(3) Uani 1 1 d . . .
H31A H -0.1658 0.3149 0.3763 0.108 Uiso 1 1 calc R A .
H31B H -0.0598 0.3490 0.3566 0.108 Uiso 1 1 calc R . .
H31C H -0.0506 0.3921 0.4689 0.108 Uiso 1 1 calc R . .
C32 C -0.0757(7) 0.2387(6) 0.4109(7) 0.049(2) Uani 1 1 d . A .
H32A H -0.1055 0.2231 0.4583 0.059 Uiso 1 1 calc R . .
C33 C -0.1394(7) 0.1446(8) 0.3091(8) 0.072(3) Uani 1 1 d . . .
H33A H -0.2153 0.1301 0.2846 0.108 Uiso 1 1 calc R A .
H33B H -0.1330 0.0845 0.3151 0.108 Uiso 1 1 calc R . .
H33C H -0.1111 0.1586 0.2617 0.108 Uiso 1 1 calc R . .
C34 C 0.1734(16) 0.4636(11) 0.6226(12) 0.149(7) Uani 1 1 d . . .
H34A H 0.2048 0.5011 0.6960 0.223 Uiso 1 1 calc R A .
H34B H 0.1170 0.4815 0.5937 0.223 Uiso 1 1 calc R . .
H34C H 0.2295 0.4833 0.5989 0.223 Uiso 1 1 calc R . .
C35 C 0.1279(11) 0.3549(8) 0.5922(8) 0.087(4) Uani 1 1 d . A .
H35A H 0.1938 0.3453 0.6162 0.104 Uiso 1 1 calc R . .
C36 C 0.0671(11) 0.3159(10) 0.6508(8) 0.090(4) Uani 1 1 d . . .
H36A H 0.1051 0.3659 0.7220 0.134 Uiso 1 1 calc R A .
H36B H 0.0638 0.2484 0.6435 0.134 Uiso 1 1 calc R . .
H36C H -0.0061 0.3085 0.6239 0.134 Uiso 1 1 calc R . .
O3 O 0.1180(4) 0.3223(5) 0.4086(5) 0.0534(16) Uani 1 1 d . A .
Cu3 Cu 0.27162(8) 0.36145(8) 0.43042(8) 0.0466(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Te1 Cu3 102.98(7) . . ?
P1 Te1 Cu1 91.59(7) . . ?
Cu3 Te1 Cu1 88.10(5) . . ?
N1 P1 C5 111.0(4) . . ?
N1 P1 C2 106.3(4) . . ?
C5 P1 C2 107.3(4) . . ?
N1 P1 Te1 116.9(3) . . ?
C5 P1 Te1 108.3(3) . . ?
C2 P1 Te1 106.5(3) . . ?
C3 C2 C1 110.8(8) . . ?
C3 C2 P1 111.3(7) . . ?
C1 C2 P1 112.1(7) . . ?
C4 C5 C6 111.0(8) . . ?
C4 C5 P1 110.9(6) . . ?
C6 C5 P1 111.4(7) . . ?
P1 N1 P2 131.7(5) . . ?
O1 P2 N1 118.6(4) . . ?
O1 P2 C8A 112.9(7) . . ?
N1 P2 C8A 113.5(8) . . ?
O1 P2 C8 107.9(7) . . ?
N1 P2 C8 102.9(7) . . ?
O1 P2 C11 106.1(5) . . ?
N1 P2 C11 106.4(6) . . ?
C8A P2 C11 96.4(10) . . ?
C8 P2 C11 115.4(10) . . ?
C7 C8 C9 97(2) . . ?
C7 C8 P2 118(2) . . ?
C9 C8 P2 112.7(16) . . ?
C7A C8A C9A 98(2) . . ?
C7A C8A P2 98.9(19) . . ?
C9A C8A P2 110.8(18) . . ?
C10 C11 C12 116.0(14) . . ?
C10 C11 P2 117.7(12) . . ?
C12 C11 P2 112.9(13) . . ?
P2 O1 Cu1 121.4(4) . . ?
O1 Cu1 Te2 120.99(18) . . ?
O1 Cu1 Te1 112.28(18) . . ?
Te2 Cu1 Te1 126.49(5) . . ?
P3 Te2 Cu1 102.89(7) . . ?
P3 Te2 Cu2 90.71(8) . . ?
Cu1 Te2 Cu2 87.99(4) . . ?
N2 P3 C17 111.0(4) . . ?
N2 P3 C14 107.2(4) . . ?
C17 P3 C14 106.3(4) . . ?
N2 P3 Te2 116.2(3) . . ?
C17 P3 Te2 108.6(3) . . ?
C14 P3 Te2 107.0(3) . . ?
C13 C14 C15 111.6(9) . . ?
C13 C14 P3 110.9(6) . . ?
C15 C14 P3 112.1(7) . . ?
C18 C17 C16 111.2(8) . . ?
C18 C17 P3 111.7(6) . . ?
C16 C17 P3 110.7(6) . . ?
P3 N2 P4 131.9(4) . . ?
O2 P4 N2 118.6(4) . . ?
O2 P4 C20 107.8(4) . . ?
N2 P4 C20 105.2(4) . . ?
O2 P4 C23 107.5(5) . . ?
N2 P4 C23 102.4(6) . . ?
C20 P4 C23 115.7(7) . . ?
O2 P4 C23A 110.2(7) . . ?
N2 P4 C23A 116.2(8) . . ?
C20 P4 C23A 95.8(8) . . ?
C21 C20 C19 110.1(11) . . ?
C21 C20 P4 110.0(7) . . ?
C19 C20 P4 112.6(8) . . ?
C24 C23 C22 117.9(15) . . ?
C24 C23 P4 113.8(14) . . ?
C22 C23 P4 112.4(11) . . ?
C22A C23A C24A 106(2) . . ?
C22A C23A P4 111.3(17) . . ?
C24A C23A P4 107.8(17) . . ?
P4 O2 Cu2 121.4(4) . . ?
O2 Cu2 Te3 121.2(2) . . ?
O2 Cu2 Te2 112.60(19) . . ?
Te3 Cu2 Te2 125.92(6) . . ?
P5 Te3 Cu2 101.48(8) . . ?
P5 Te3 Cu3 91.86(6) . . ?
Cu2 Te3 Cu3 91.90(5) . . ?
N3 P5 C29 107.5(4) . . ?
N3 P5 C26 111.7(4) . . ?
C29 P5 C26 106.7(5) . . ?
N3 P5 Te3 115.6(3) . . ?
C29 P5 Te3 106.7(3) . . ?
C26 P5 Te3 108.2(3) . . ?
C25 C26 C27 110.7(8) . . ?
C25 C26 P5 111.6(6) . . ?
C27 C26 P5 111.1(7) . . ?
C28 C29 C30 110.6(9) . . ?
C28 C29 P5 110.3(7) . . ?
C30 C29 P5 113.7(8) . . ?
P5 N3 P6 131.4(4) . . ?
O3 P6 N3 118.6(4) . . ?
O3 P6 C35 108.5(5) . . ?
N3 P6 C35 107.1(5) . . ?
O3 P6 C32 107.8(4) . . ?
N3 P6 C32 106.1(4) . . ?
C35 P6 C32 108.4(6) . . ?
C33 C32 C31 109.6(8) . . ?
C33 C32 P6 111.2(6) . . ?
C31 C32 P6 111.0(6) . . ?
C34 C35 C36 116.3(12) . . ?
C34 C35 P6 118.7(9) . . ?
C36 C35 P6 113.2(8) . . ?
P6 O3 Cu3 123.0(3) . . ?
O3 Cu3 Te1 123.50(17) . . ?
O3 Cu3 Te3 110.98(17) . . ?
Te1 Cu3 Te3 125.38(5) . . ?
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
Te1 P1 2.470(2) . ?
Te1 Cu3 2.4849(14) . ?
Te1 Cu1 2.5085(14) . ?
P1 N1 1.588(8) . ?
P1 C5 1.822(9) . ?
P1 C2 1.830(8) . ?
C1 C2 1.508(13) . ?
C2 C3 1.504(13) . ?
C4 C5 1.530(12) . ?
C5 C6 1.540(12) . ?
N1 P2 1.597(8) . ?
P2 O1 1.501(6) . ?
P2 C8A 1.79(3) . ?
P2 C8 1.86(2) . ?
P2 C11 1.883(17) . ?
C7 C8 1.481(19) . ?
C8 C9 1.543(17) . ?
C7A C8A 1.540(18) . ?
C8A C9A 1.564(18) . ?
C10 C11 1.44(2) . ?
C11 C12 1.475(18) . ?
O1 Cu1 1.995(6) . ?
Cu1 Te2 2.4903(13) . ?
Te2 P3 2.475(3) . ?
Te2 Cu2 2.5129(15) . ?
P3 N2 1.594(7) . ?
P3 C17 1.827(8) . ?
P3 C14 1.841(9) . ?
C13 C14 1.500(13) . ?
C14 C15 1.503(13) . ?
C16 C17 1.540(11) . ?
C17 C18 1.521(13) . ?
N2 P4 1.598(8) . ?
P4 O2 1.510(6) . ?
P4 C20 1.810(9) . ?
P4 C23 1.824(16) . ?
P4 C23A 1.86(2) . ?
C19 C20 1.523(16) . ?
C20 C21 1.510(15) . ?
C22 C23 1.543(15) . ?
C23 C24 1.518(16) . ?
C22A C23A 1.512(17) . ?
C24A C23A 1.529(17) . ?
O2 Cu2 2.012(6) . ?
Cu2 Te3 2.4870(14) . ?
Te3 P5 2.477(3) . ?
Te3 Cu3 2.5056(13) . ?
P5 N3 1.592(7) . ?
P5 C29 1.827(9) . ?
P5 C26 1.835(10) . ?
C25 C26 1.508(13) . ?
C26 C27 1.551(11) . ?
C28 C29 1.506(16) . ?
C29 C30 1.517(14) . ?
N3 P6 1.601(7) . ?
P6 O3 1.502(6) . ?
P6 C35 1.794(11) . ?
P6 C32 1.824(8) . ?
C31 C32 1.537(12) . ?
C32 C33 1.516(13) . ?
C34 C35 1.421(17) . ?
C35 C36 1.546(16) . ?
O3 Cu3 2.004(5) . ?
