#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305122.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_4305122
loop_
_publ_author_name
'H. V. Rasika Dias'
'Shreeyukta Singh'
'Charles F. Campana'
_publ_contact_author_address
;Department of Chemistry and Biochemistry
The University of Texas at Arlington
Arlington, Texas 76019-0065, USA
;
_publ_contact_author_email       dias@uta.edu
_publ_contact_author_fax         817-272-3808
_publ_contact_author_name        'Prof. H. V. R. Dias'
_publ_contact_author_phone       817-272-3813
_publ_section_title
;
Toluene-Sandwiched Trinuclear Copper(I) and Silver(I) Triazolates and
Phosphine Adducts of Dinuclear Copper(I) and Silver(I) Triazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3943
_journal_page_last               3945
_journal_paper_doi               10.1021/ic800396t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H30 Cu2 F28 N6 P2'
_chemical_formula_weight         1459.84
_chemical_name_common            '[(3,5-(C3F7)2Tz)CuPPh3]2'
_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                94.087(1)
_cell_angle_beta                 101.956(1)
_cell_angle_gamma                108.698(1)
_cell_formula_units_Z            2
_cell_length_a                   12.8781(6)
_cell_length_b                   14.1927(6)
_cell_length_c                   16.6414(7)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.36
_cell_volume                     2787.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25987
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.044
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13259
_refine_ls_number_restraints     3283
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.137
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1610P)²+7.6798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                11393
_reflns_number_total             13259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800396t-file003_4.cif
_cod_data_source_block           cfc98s
_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_database_code               4305122
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
Cu1 Cu 0.49652(4) 0.77845(4) 0.28489(3) 0.01954(16) Uani 1 1 d U . .
Cu2 Cu 0.23690(4) 0.76116(5) 0.25862(3) 0.02897(18) Uani 1 1 d U . .
P1 P 0.61596(8) 0.87617(7) 0.22521(6) 0.0181(2) Uani 1 1 d U . .
C17 C 0.6259(3) 0.8268(3) 0.1237(2) 0.0196(7) Uani 1 1 d U . .
C18 C 0.5347(4) 0.7448(3) 0.0762(3) 0.0242(8) Uani 1 1 d U . .
H18A H 0.4694 0.7170 0.0965 0.029 Uiso 1 1 calc R . .
C19 C 0.5400(4) 0.7041(3) -0.0009(3) 0.0278(9) Uani 1 1 d U . .
H19A H 0.4780 0.6488 -0.0332 0.033 Uiso 1 1 calc R . .
C20 C 0.6356(4) 0.7441(3) -0.0305(3) 0.0264(8) Uani 1 1 d U . .
H20A H 0.6395 0.7155 -0.0827 0.032 Uiso 1 1 calc R . .
C21 C 0.7256(4) 0.8258(3) 0.0158(3) 0.0257(8) Uani 1 1 d U . .
H21A H 0.7903 0.8539 -0.0051 0.031 Uiso 1 1 calc R . .
C22 C 0.7211(4) 0.8669(3) 0.0932(3) 0.0240(8) Uani 1 1 d U . .
H22A H 0.7832 0.9223 0.1251 0.029 Uiso 1 1 calc R . .
C23 C 0.7630(3) 0.9337(3) 0.2834(3) 0.0215(7) Uani 1 1 d U . .
C24 C 0.8293(4) 1.0320(3) 0.2783(3) 0.0279(9) Uani 1 1 d U . .
H24A H 0.7968 1.0727 0.2461 0.033 Uiso 1 1 calc R . .
C25 C 0.9433(4) 1.0699(4) 0.3204(3) 0.0367(11) Uani 1 1 d U . .
H25A H 0.9886 1.1360 0.3159 0.044 Uiso 1 1 calc R . .
C26 C 0.9901(4) 1.0119(5) 0.3682(4) 0.0416(12) Uani 1 1 d U . .
H26A H 1.0676 1.0382 0.3970 0.050 Uiso 1 1 calc R . .
C27 C 0.9245(4) 0.9148(5) 0.3748(4) 0.0425(12) Uani 1 1 d U . .
H27A H 0.9566 0.8752 0.4088 0.051 Uiso 1 1 calc R . .
C28 C 0.8114(4) 0.8760(4) 0.3312(3) 0.0309(9) Uani 1 1 d U . .
H28A H 0.7670 0.8091 0.3343 0.037 Uiso 1 1 calc R . .
C29 C 0.5670(3) 0.9810(3) 0.2066(3) 0.0207(7) Uani 1 1 d U . .
C30 C 0.5156(4) 0.9941(3) 0.1281(3) 0.0249(8) Uani 1 1 d U . .
H30A H 0.5069 0.9480 0.0809 0.030 Uiso 1 1 calc R . .
C31 C 0.4765(4) 1.0747(4) 0.1185(3) 0.0292(9) Uani 1 1 d U . .
H31A H 0.4416 1.0835 0.0648 0.035 Uiso 1 1 calc R . .
C32 C 0.4888(4) 1.1414(3) 0.1873(3) 0.0295(9) Uani 1 1 d U . .
H32A H 0.4641 1.1973 0.1805 0.035 Uiso 1 1 calc R . .
C33 C 0.5368(4) 1.1277(4) 0.2658(3) 0.0307(9) Uani 1 1 d U . .
H33A H 0.5435 1.1731 0.3130 0.037 Uiso 1 1 calc R . .
C34 C 0.5750(4) 1.0474(3) 0.2757(3) 0.0287(9) Uani 1 1 d U . .
H34A H 0.6069 1.0374 0.3299 0.034 Uiso 1 1 calc R . .
P2 P 0.13662(9) 0.80688(9) 0.15634(7) 0.0264(3) Uani 1 1 d U . .
C35 C 0.1321(4) 0.9338(4) 0.1661(3) 0.0289(9) Uani 1 1 d U . .
C36 C 0.0435(4) 0.9572(4) 0.1180(3) 0.0361(10) Uani 1 1 d U . .
H36A H -0.0187 0.9051 0.0823 0.043 Uiso 1 1 calc R . .
C37 C 0.0455(5) 1.0545(5) 0.1218(4) 0.0400(11) Uani 1 1 d U . .
H37A H -0.0152 1.0697 0.0892 0.048 Uiso 1 1 calc R . .
C38 C 0.1378(5) 1.1318(4) 0.1743(4) 0.0399(11) Uani 1 1 d U . .
H38A H 0.1400 1.1995 0.1764 0.048 Uiso 1 1 calc R . .
C39 C 0.2246(5) 1.1094(4) 0.2223(4) 0.0411(12) Uani 1 1 d U . .
H39A H 0.2866 1.1617 0.2581 0.049 Uiso 1 1 calc R . .
C40 C 0.2221(4) 1.0093(4) 0.2187(3) 0.0341(10) Uani 1 1 d U . .
H40A H 0.2819 0.9937 0.2523 0.041 Uiso 1 1 calc R . .
C41 C 0.1882(4) 0.7958(4) 0.0631(3) 0.0284(9) Uani 1 1 d U . .
C42 C 0.2020(4) 0.7047(4) 0.0389(3) 0.0363(11) Uani 1 1 d U . .
H42A H 0.1841 0.6512 0.0705 0.044 Uiso 1 1 calc R . .
C43 C 0.2413(5) 0.6927(5) -0.0309(4) 0.0433(13) Uani 1 1 d U . .
H43A H 0.2496 0.6305 -0.0476 0.052 Uiso 1 1 calc R . .
C44 C 0.2691(5) 0.7716(5) -0.0769(4) 0.0457(13) Uani 1 1 d U . .
H44A H 0.2971 0.7633 -0.1244 0.055 Uiso 1 1 calc R . .
C45 C 0.2563(5) 0.8611(5) -0.0536(4) 0.0415(12) Uani 1 1 d U . .
H45A H 0.2752 0.9145 -0.0852 0.050 Uiso 1 1 calc R . .
C46 C 0.2153(4) 0.8739(4) 0.0165(3) 0.0329(10) Uani 1 1 d U . .
H46A H 0.2059 0.9358 0.0322 0.039 Uiso 1 1 calc R . .
C47 C -0.0120(4) 0.7273(4) 0.1261(3) 0.0274(9) Uani 1 1 d U . .
C48 C -0.0661(4) 0.6724(4) 0.0470(3) 0.0310(9) Uani 1 1 d U . .
H48A H -0.0260 0.6767 0.0047 0.037 Uiso 1 1 calc R . .
C49 C -0.1796(4) 0.6112(4) 0.0305(4) 0.0383(11) Uani 1 1 d U . .
H49A H -0.2166 0.5736 -0.0232 0.046 Uiso 1 1 calc R . .
C50 C -0.2380(4) 0.6049(4) 0.0917(4) 0.0383(11) Uani 1 1 d U . .
H50A H -0.3150 0.5627 0.0802 0.046 Uiso 1 1 calc R . .
C51 C -0.1853(4) 0.6593(4) 0.1694(4) 0.0405(12) Uani 1 1 d U . .
H51A H -0.2263 0.6548 0.2112 0.049 Uiso 1 1 calc R . .
C52 C -0.0720(4) 0.7211(4) 0.1875(3) 0.0358(11) Uani 1 1 d U . .
H52A H -0.0359 0.7586 0.2413 0.043 Uiso 1 1 calc R . .
N1 N 0.3809(3) 0.6408(3) 0.2443(2) 0.0241(7) Uani 1 1 d U A .
N2 N 0.2704(3) 0.6309(3) 0.2403(3) 0.0308(8) Uani 1 1 d U A .
C1 C 0.2131(4) 0.5329(4) 0.2146(3) 0.0349(10) Uani 1 1 d U . .
N3 N 0.2763(4) 0.4780(3) 0.1999(3) 0.0376(10) Uani 1 1 d U A .
C2 C 0.3798(4) 0.5492(3) 0.2198(3) 0.0264(8) Uani 1 1 d U . .
C3 C 0.0846(11) 0.4983(7) 0.2080(7) 0.0339(17) Uani 0.487(4) 1 d PDU A 1
F1 F 0.035(2) 0.4608(13) 0.1266(7) 0.050(2) Uani 0.487(4) 1 d PDU A 1
F2 F 0.0485(10) 0.5688(8) 0.2275(6) 0.0539(14) Uani 0.487(4) 1 d PDU A 1
C4 C 0.0453(8) 0.4069(7) 0.2525(6) 0.0437(15) Uani 0.487(4) 1 d PDU A 1
F3 F -0.0650(7) 0.3883(9) 0.2498(7) 0.065(2) Uani 0.487(4) 1 d PDU A 1
F4 F 0.0473(6) 0.3235(4) 0.2110(7) 0.064(2) Uani 0.487(4) 1 d PDU A 1
C5 C 0.1087(10) 0.4159(9) 0.3391(8) 0.051(2) Uani 0.487(4) 1 d PDU A 1
F5 F 0.2164(7) 0.4353(8) 0.3561(9) 0.095(2) Uani 0.487(4) 1 d PDU A 1
F6 F 0.0920(8) 0.4889(6) 0.3850(6) 0.0694(16) Uani 0.487(4) 1 d PDU A 1
F7 F 0.0577(7) 0.3325(7) 0.3715(6) 0.0704(16) Uani 0.487(4) 1 d PDU A 1
C3' C 0.0911(11) 0.4695(8) 0.1936(7) 0.0339(17) Uani 0.513(4) 1 d PDU A 2
F1' F 0.0299(19) 0.4918(12) 0.1286(8) 0.050(2) Uani 0.513(4) 1 d PDU A 2
F2' F 0.0636(6) 0.3676(6) 0.1592(5) 0.0539(14) Uani 0.513(4) 1 d PDU A 2
C4' C 0.0505(8) 0.4679(7) 0.2711(6) 0.0437(15) Uani 0.513(4) 1 d PDU A 2
F3' F 0.1208(7) 0.4370(8) 0.3296(7) 0.065(2) Uani 0.513(4) 1 d PDU A 2
F4' F 0.0548(7) 0.5686(5) 0.2606(8) 0.064(2) Uani 0.513(4) 1 d PDU A 2
C5' C -0.0689(10) 0.3949(9) 0.2738(8) 0.051(2) Uani 0.513(4) 1 d PDU A 2
F5' F -0.1054(9) 0.3028(8) 0.2904(9) 0.095(2) Uani 0.513(4) 1 d PDU A 2
F6' F -0.0744(8) 0.4550(7) 0.3346(5) 0.0694(16) Uani 0.513(4) 1 d PDU A 2
F7' F -0.1418(7) 0.4044(7) 0.2051(6) 0.0704(16) Uani 0.513(4) 1 d PDU A 2
C6 C 0.4839(4) 0.5265(3) 0.2161(3) 0.0305(9) Uani 1 1 d DU A .
F8 F 0.4764(3) 0.4866(2) 0.1377(2) 0.0438(8) Uani 1 1 d DU . .
F9 F 0.5754(2) 0.61260(19) 0.2363(2) 0.0324(6) Uani 1 1 d DU . .
C7 C 0.5077(4) 0.4532(3) 0.2752(3) 0.0324(10) Uani 1 1 d DU . .
F10 F 0.4307(3) 0.3604(2) 0.2457(2) 0.0418(7) Uani 1 1 d DU A .
F11 F 0.4960(3) 0.4827(2) 0.3502(2) 0.0395(7) Uani 1 1 d DU A .
C8 C 0.6251(5) 0.4435(4) 0.2871(4) 0.0460(13) Uani 0.91(5) 1 d PDU A 1
F12 F 0.6432(9) 0.4208(6) 0.2131(6) 0.059(2) Uani 0.91(5) 1 d PDU A 1
F13 F 0.6302(7) 0.3692(8) 0.3309(8) 0.0585(18) Uani 0.91(5) 1 d PDU A 1
F14 F 0.7067(6) 0.5268(5) 0.3281(5) 0.0548(15) Uani 0.91(5) 1 d PDU A 1
C8' C 0.6251(5) 0.4435(4) 0.2871(4) 0.0460(13) Uani 0.09(5) 1 d PDU A 2
F12' F 0.669(7) 0.407(5) 0.232(5) 0.059(2) Uani 0.09(5) 1 d PDU A 2
F13' F 0.635(7) 0.392(6) 0.352(4) 0.0585(18) Uani 0.09(5) 1 d PDU A 2
F14' F 0.697(7) 0.538(3) 0.318(5) 0.0548(15) Uani 0.09(5) 1 d PDU A 2
N4 N 0.4466(3) 0.8195(3) 0.3846(2) 0.0245(7) Uani 1 1 d U B .
N5 N 0.3360(3) 0.8135(3) 0.3718(2) 0.0304(8) Uani 1 1 d U B .
C9 C 0.3219(5) 0.8346(5) 0.4469(3) 0.0376(11) Uani 1 1 d U . .
N6 N 0.4132(4) 0.8539(4) 0.5087(3) 0.0371(10) Uani 1 1 d U B .
C10 C 0.4878(4) 0.8439(4) 0.4666(3) 0.0294(9) Uani 1 1 d U . .
C11 C 0.2013(9) 0.8144(6) 0.4586(6) 0.0285(16) Uani 0.574(3) 1 d PDU B 1
F15 F 0.1344(6) 0.8269(8) 0.3909(5) 0.065(3) Uani 0.574(3) 1 d PDU B 1
F16 F 0.2079(8) 0.8860(6) 0.5191(7) 0.0545(17) Uani 0.574(3) 1 d PDU B 1
C12 C 0.1422(7) 0.7125(7) 0.4820(6) 0.0437(17) Uani 0.574(3) 1 d PDU B 1
F17 F 0.1987(7) 0.7067(9) 0.5566(6) 0.075(2) Uani 0.574(3) 1 d PDU B 1
F18 F 0.1492(6) 0.6439(5) 0.4237(6) 0.0721(17) Uani 0.574(3) 1 d PDU B 1
C13 C 0.0167(7) 0.6864(6) 0.4812(6) 0.0423(16) Uani 0.574(3) 1 d PDU B 1
F19 F -0.0215(6) 0.6006(6) 0.5071(7) 0.082(2) Uani 0.574(3) 1 d PDU B 1
F20 F -0.0007(6) 0.7576(5) 0.5259(5) 0.0600(15) Uani 0.574(3) 1 d PDU B 1
F21 F -0.0445(5) 0.6754(6) 0.4042(4) 0.0585(13) Uani 0.574(3) 1 d PDU B 1
C11' C 0.2204(12) 0.8516(8) 0.4640(8) 0.0285(16) Uani 0.426(3) 1 d PDU B 2
F15' F 0.1680(9) 0.8866(11) 0.3998(8) 0.065(3) Uani 0.426(3) 1 d PDU B 2
F16' F 0.2392(12) 0.9169(9) 0.5334(10) 0.0545(17) Uani 0.426(3) 1 d PDU B 2
C12' C 0.1368(10) 0.7502(8) 0.4691(8) 0.0437(17) Uani 0.426(3) 1 d PDU B 2
F17' F 0.0464(8) 0.7641(10) 0.4906(8) 0.075(2) Uani 0.426(3) 1 d PDU B 2
F18' F 0.1031(8) 0.6955(7) 0.3923(7) 0.0721(17) Uani 0.426(3) 1 d PDU B 2
C13' C 0.1790(11) 0.6849(9) 0.5289(8) 0.0423(16) Uani 0.426(3) 1 d PDU B 2
F19' F 0.0940(8) 0.6036(7) 0.5309(9) 0.082(2) Uani 0.426(3) 1 d PDU B 2
F20' F 0.2129(8) 0.7459(8) 0.6014(6) 0.0600(15) Uani 0.426(3) 1 d PDU B 2
F21' F 0.2594(7) 0.6603(7) 0.5076(6) 0.0585(13) Uani 0.426(3) 1 d PDU B 2
C14 C 0.6069(9) 0.8619(6) 0.5100(6) 0.0271(15) Uani 0.630(4) 1 d PDU B 1
F22 F 0.6774(9) 0.8933(4) 0.4605(6) 0.0325(15) Uani 0.630(4) 1 d PDU B 1
F23 F 0.6466(6) 0.9361(4) 0.5773(4) 0.0409(13) Uani 0.630(4) 1 d PDU B 1
C15 C 0.6262(6) 0.7705(6) 0.5453(5) 0.0325(13) Uani 0.630(4) 1 d PDU B 1
F24 F 0.7381(5) 0.7926(5) 0.5754(4) 0.0489(12) Uani 0.630(4) 1 d PDU B 1
F25 F 0.5741(7) 0.7511(6) 0.6086(4) 0.0439(17) Uani 0.630(4) 1 d PDU B 1
C16 C 0.5853(7) 0.6743(6) 0.4843(5) 0.0332(13) Uani 0.630(4) 1 d PDU B 1
F26 F 0.6201(5) 0.6893(4) 0.4157(3) 0.0419(11) Uani 0.630(4) 1 d PDU B 1
F27 F 0.4727(5) 0.6377(4) 0.4616(4) 0.0446(12) Uani 0.630(4) 1 d PDU B 1
F28 F 0.6183(5) 0.6032(4) 0.5197(4) 0.0484(12) Uani 0.630(4) 1 d PDU B 1
C14' C 0.6011(16) 0.8310(9) 0.5039(10) 0.0271(15) Uani 0.370(4) 1 d PDU B 2
F22' F 0.6709(17) 0.8616(9) 0.4536(11) 0.0325(15) Uani 0.370(4) 1 d PDU B 2
F23' F 0.6485(12) 0.8953(8) 0.5762(8) 0.0409(13) Uani 0.370(4) 1 d PDU B 2
C15' C 0.5950(9) 0.7267(9) 0.5233(7) 0.0325(13) Uani 0.370(4) 1 d PDU B 2
F24' F 0.5250(10) 0.6604(8) 0.4581(7) 0.0489(12) Uani 0.370(4) 1 d PDU B 2
F25' F 0.5504(13) 0.7149(11) 0.5911(8) 0.0439(17) Uani 0.370(4) 1 d PDU B 2
C16' C 0.7049(8) 0.7040(7) 0.5426(6) 0.0332(13) Uani 0.1849(18) 1 d PDU B 2
F26' F 0.7315(17) 0.6828(13) 0.4715(9) 0.0419(11) Uani 0.1849(18) 1 d PDU B 2
F27' F 0.7872(16) 0.7805(13) 0.5913(12) 0.0446(12) Uani 0.1849(18) 1 d PDU B 2
F28' F 0.6866(19) 0.6217(11) 0.5797(12) 0.0484(12) Uani 0.1849(18) 1 d PDU B 2
C16" C 0.7049(8) 0.7040(7) 0.5426(6) 0.0332(13) Uani 0.1849(18) 1 d PDU B 3
F26" F 0.7542(17) 0.7181(13) 0.4796(10) 0.0419(11) Uani 0.1849(18) 1 d PDU B 3
F27" F 0.7776(17) 0.7624(13) 0.6104(10) 0.0446(12) Uani 0.1849(18) 1 d PDU B 3
F28" F 0.687(2) 0.6081(10) 0.5522(13) 0.0484(12) Uani 0.1849(18) 1 d PDU B 3
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 100.63(15) . . ?
N1 Cu1 P1 131.08(11) . . ?
N4 Cu1 P1 126.63(12) . . ?
N5 Cu2 N2 98.02(17) . . ?
N5 Cu2 P2 141.21(13) . . ?
N2 Cu2 P2 120.02(12) . . ?
C29 P1 C23 104.93(19) . . ?
C29 P1 C17 104.86(19) . . ?
C23 P1 C17 103.73(18) . . ?
C29 P1 Cu1 105.47(13) . . ?
C23 P1 Cu1 118.30(14) . . ?
C17 P1 Cu1 118.11(13) . . ?
C22 C17 C18 119.5(4) . . ?
C22 C17 P1 122.2(3) . . ?
C18 C17 P1 118.3(3) . . ?
C19 C18 C17 120.0(4) . . ?
C18 C19 C20 120.1(4) . . ?
C21 C20 C19 120.1(4) . . ?
C20 C21 C22 120.1(4) . . ?
C17 C22 C21 120.2(4) . . ?
C28 C23 C24 119.3(4) . . ?
C28 C23 P1 118.1(3) . . ?
C24 C23 P1 122.5(3) . . ?
C25 C24 C23 120.0(5) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C27 120.3(5) . . ?
C28 C27 C26 119.5(5) . . ?
C23 C28 C27 120.7(5) . . ?
C30 C29 C34 119.0(4) . . ?
C30 C29 P1 123.2(3) . . ?
C34 C29 P1 117.6(3) . . ?
C29 C30 C31 120.3(4) . . ?
C32 C31 C30 119.8(4) . . ?
C31 C32 C33 120.5(4) . . ?
C32 C33 C34 119.8(4) . . ?
C33 C34 C29 120.5(4) . . ?
C35 P2 C47 103.7(2) . . ?
C35 P2 C41 104.0(2) . . ?
C47 P2 C41 104.7(2) . . ?
C35 P2 Cu2 119.57(16) . . ?
C47 P2 Cu2 113.75(15) . . ?
C41 P2 Cu2 109.78(15) . . ?
C40 C35 C36 119.8(5) . . ?
C40 C35 P2 118.6(4) . . ?
C36 C35 P2 121.5(4) . . ?
C37 C36 C35 120.7(5) . . ?
C36 C37 C38 119.7(5) . . ?
C39 C38 C37 120.0(5) . . ?
C38 C39 C40 120.2(5) . . ?
C35 C40 C39 119.6(5) . . ?
C46 C41 C42 119.5(4) . . ?
C46 C41 P2 122.7(4) . . ?
C42 C41 P2 117.8(4) . . ?
C43 C42 C41 120.1(5) . . ?
C42 C43 C44 120.1(6) . . ?
C45 C44 C43 120.3(5) . . ?
C44 C45 C46 120.2(5) . . ?
C41 C46 C45 119.9(5) . . ?
C52 C47 C48 119.7(4) . . ?
C52 C47 P2 116.4(4) . . ?
C48 C47 P2 123.9(4) . . ?
C47 C48 C49 119.7(5) . . ?
C50 C49 C48 120.3(5) . . ?
C51 C50 C49 120.3(5) . . ?
C50 C51 C52 120.5(5) . . ?
C47 C52 C51 119.6(5) . . ?
C2 N1 N2 105.7(4) . . ?
C2 N1 Cu1 137.3(3) . . ?
N2 N1 Cu1 117.0(3) . . ?
C1 N2 N1 104.5(4) . . ?
C1 N2 Cu2 138.3(3) . . ?
N1 N2 Cu2 116.5(3) . . ?
N3 C1 N2 114.9(4) . . ?
N3 C1 C3' 110.7(5) . . ?
N2 C1 C3' 134.3(6) . . ?
N3 C1 C3 129.0(5) . . ?
N2 C1 C3 116.0(6) . . ?
C3' C1 C3 18.8(5) . . ?
C1 N3 C2 100.6(4) . . ?
N1 C2 N3 114.2(4) . . ?
N1 C2 C6 123.2(4) . . ?
N3 C2 C6 122.7(4) . . ?
F2 C3 F1 107.8(10) . . ?
F2 C3 C4 113.2(10) . . ?
F1 C3 C4 103.4(11) . . ?
F2 C3 C1 114.5(9) . . ?
F1 C3 C1 105.1(13) . . ?
C4 C3 C1 111.9(8) . . ?
F4 C4 F3 104.5(8) . . ?
F4 C4 C5 107.1(9) . . ?
F3 C4 C5 109.7(9) . . ?
F4 C4 C3 111.5(8) . . ?
F3 C4 C3 107.3(9) . . ?
C5 C4 C3 116.1(9) . . ?
F5 C5 F6 106.1(10) . . ?
F5 C5 F7 110.0(10) . . ?
F6 C5 F7 102.1(10) . . ?
F5 C5 C4 120.1(12) . . ?
F6 C5 C4 108.2(10) . . ?
F7 C5 C4 108.8(9) . . ?
F1' C3' F2' 94.9(9) . . ?
F1' C3' C1 113.7(13) . . ?
F2' C3' C1 116.5(8) . . ?
F1' C3' C4' 116.6(12) . . ?
F2' C3' C4' 106.5(8) . . ?
C1 C3' C4' 108.2(8) . . ?
F3' C4' F4' 128.5(10) . . ?
F3' C4' C3' 107.9(9) . . ?
F4' C4' C3' 84.3(7) . . ?
F3' C4' C5' 101.5(8) . . ?
F4' C4' C5' 114.3(8) . . ?
C3' C4' C5' 121.4(9) . . ?
F6' C5' F5' 107.9(11) . . ?
F6' C5' F7' 105.4(11) . . ?
F5' C5' F7' 109.2(10) . . ?
F6' C5' C4' 91.8(9) . . ?
F5' C5' C4' 133.3(11) . . ?
F7' C5' C4' 105.4(9) . . ?
F8 C6 F9 107.0(4) . . ?
F8 C6 C2 110.1(4) . . ?
F9 C6 C2 110.2(4) . . ?
F8 C6 C7 108.3(4) . . ?
F9 C6 C7 107.5(4) . . ?
C2 C6 C7 113.6(4) . . ?
F11 C7 F10 108.4(4) . . ?
F11 C7 C8 107.7(4) . . ?
F10 C7 C8 107.2(4) . . ?
F11 C7 C6 109.0(4) . . ?
F10 C7 C6 108.8(4) . . ?
C8 C7 C6 115.6(4) . . ?
F14 C8 F12 109.9(6) . . ?
F14 C8 F13 107.3(6) . . ?
F12 C8 F13 108.0(5) . . ?
F14 C8 C7 112.1(6) . . ?
F12 C8 C7 109.7(7) . . ?
F13 C8 C7 109.7(5) . . ?
C10 N4 N5 104.7(4) . . ?
C10 N4 Cu1 138.1(3) . . ?
N5 N4 Cu1 116.8(3) . . ?
C9 N5 N4 105.1(4) . . ?
C9 N5 Cu2 136.2(4) . . ?
N4 N5 Cu2 118.0(3) . . ?
N5 C9 N6 114.9(4) . . ?
N5 C9 C11' 125.0(7) . . ?
N6 C9 C11' 119.5(6) . . ?
N5 C9 C11 119.4(6) . . ?
N6 C9 C11 124.4(5) . . ?
C11' C9 C11 18.8(5) . . ?
C9 N6 C10 100.7(4) . . ?
N4 C10 N6 114.6(4) . . ?
N4 C10 C14 124.4(5) . . ?
N6 C10 C14 121.0(5) . . ?
N4 C10 C14' 117.6(7) . . ?
N6 C10 C14' 125.8(7) . . ?
C14 C10 C14' 15.9(6) . . ?
F15 C11 F16 105.7(10) . . ?
F15 C11 C12 108.0(8) . . ?
F16 C11 C12 107.7(8) . . ?
F15 C11 C9 110.7(7) . . ?
F16 C11 C9 107.2(8) . . ?
C12 C11 C9 116.9(7) . . ?
F17 C12 F18 110.3(9) . . ?
F17 C12 C11 108.3(8) . . ?
F18 C12 C11 104.8(8) . . ?
F17 C12 C13 109.2(8) . . ?
F18 C12 C13 107.2(7) . . ?
C11 C12 C13 116.9(7) . . ?
F19 C13 F20 110.5(9) . . ?
F19 C13 F21 105.9(8) . . ?
F20 C13 F21 107.6(8) . . ?
F19 C13 C12 110.7(8) . . ?
F20 C13 C12 111.6(7) . . ?
F21 C13 C12 110.3(7) . . ?
F15' C11' F16' 106.8(13) . . ?
F15' C11' C9 110.9(10) . . ?
F16' C11' C9 115.5(11) . . ?
F15' C11' C12' 105.8(10) . . ?
F16' C11' C12' 109.9(10) . . ?
C9 C11' C12' 107.6(9) . . ?
F18' C12' F17' 109.3(11) . . ?
F18' C12' C11' 107.1(9) . . ?
F17' C12' C11' 108.9(10) . . ?
F18' C12' C13' 106.0(9) . . ?
F17' C12' C13' 107.6(10) . . ?
C11' C12' C13' 117.6(10) . . ?
F21' C13' F19' 110.3(10) . . ?
F21' C13' F20' 113.5(11) . . ?
F19' C13' F20' 110.0(12) . . ?
F21' C13' C12' 111.4(10) . . ?
F19' C13' C12' 109.8(11) . . ?
F20' C13' C12' 101.4(10) . . ?
F22 C14 F23 104.7(7) . . ?
F22 C14 C10 111.7(8) . . ?
F23 C14 C10 113.0(7) . . ?
F22 C14 C15 108.6(7) . . ?
F23 C14 C15 104.1(7) . . ?
C10 C14 C15 114.0(7) . . ?
F24 C15 F25 108.7(7) . . ?
F24 C15 C16 106.7(6) . . ?
F25 C15 C16 107.6(6) . . ?
F24 C15 C14 108.4(7) . . ?
F25 C15 C14 109.3(7) . . ?
C16 C15 C14 115.9(6) . . ?
F26 C16 F27 106.6(7) . . ?
F26 C16 F28 110.7(6) . . ?
F27 C16 F28 106.5(6) . . ?
F26 C16 C15 111.8(6) . . ?
F27 C16 C15 110.8(6) . . ?
F28 C16 C15 110.4(6) . . ?
F22' C14' F23' 106.3(14) . . ?
F22' C14' C15' 110.5(12) . . ?
F23' C14' C15' 107.3(11) . . ?
F22' C14' C10 108.9(14) . . ?
F23' C14' C10 107.2(12) . . ?
C15' C14' C10 116.1(12) . . ?
F24' C15' F25' 110.1(11) . . ?
F24' C15' C16' 107.5(10) . . ?
F25' C15' C16' 108.0(11) . . ?
F24' C15' C14' 107.6(10) . . ?
F25' C15' C14' 105.6(11) . . ?
C16' C15' C14' 117.9(11) . . ?
F27' C16' F28' 110.4(14) . . ?
F27' C16' F26' 110.8(13) . . ?
F28' C16' F26' 107.5(13) . . ?
F27' C16' C15' 110.8(13) . . ?
F28' C16' C15' 107.8(12) . . ?
F26' C16' C15' 109.4(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.005(4) . ?
Cu1 N4 2.013(4) . ?
Cu1 P1 2.1765(11) . ?
Cu2 N5 1.982(4) . ?
Cu2 N2 2.046(4) . ?
Cu2 P2 2.1840(12) . ?
P1 C29 1.815(4) . ?
P1 C23 1.824(4) . ?
P1 C17 1.827(4) . ?
C17 C22 1.391(6) . ?
C17 C18 1.403(6) . ?
C18 C19 1.392(6) . ?
C19 C20 1.388(7) . ?
C20 C21 1.387(6) . ?
C21 C22 1.395(6) . ?
C23 C28 1.380(6) . ?
C23 C24 1.402(6) . ?
C24 C25 1.396(7) . ?
C25 C26 1.374(9) . ?
C26 C27 1.393(8) . ?
C27 C28 1.394(7) . ?
C29 C30 1.391(6) . ?
C29 C34 1.399(6) . ?
C30 C31 1.395(6) . ?
C31 C32 1.380(7) . ?
C32 C33 1.382(7) . ?
C33 C34 1.386(6) . ?
P2 C35 1.818(5) . ?
P2 C47 1.824(5) . ?
P2 C41 1.826(5) . ?
C35 C40 1.380(7) . ?
C35 C36 1.398(7) . ?
C36 C37 1.369(8) . ?
C37 C38 1.405(8) . ?
C38 C39 1.373(9) . ?
C39 C40 1.408(8) . ?
C41 C46 1.392(6) . ?
C41 C42 1.402(7) . ?
C42 C43 1.380(8) . ?
C43 C44 1.395(8) . ?
C44 C45 1.372(9) . ?
C45 C46 1.400(7) . ?
C47 C52 1.395(7) . ?
C47 C48 1.396(7) . ?
C48 C49 1.397(7) . ?
C49 C50 1.379(8) . ?
C50 C51 1.373(9) . ?
C51 C52 1.397(7) . ?
N1 C2 1.330(6) . ?
N1 N2 1.370(5) . ?
N2 C1 1.337(7) . ?
C1 N3 1.339(8) . ?
C1 C3' 1.491(13) . ?
C1 C3 1.545(14) . ?
N3 C2 1.347(6) . ?
C2 C6 1.487(7) . ?
C3 F2 1.279(12) . ?
C3 F1 1.359(12) . ?
C3 C4 1.536(12) . ?
C4 F4 1.337(10) . ?
C4 F3 1.349(11) . ?
C4 C5 1.476(13) . ?
C5 F5 1.288(12) . ?
C5 F6 1.342(13) . ?
C5 F7 1.365(12) . ?
C3' F1' 1.323(12) . ?
C3' F2' 1.420(10) . ?
C3' C4' 1.487(11) . ?
C4' F3' 1.383(11) . ?
C4' F4' 1.437(10) . ?
C4' C5' 1.566(12) . ?
C5' F6' 1.305(12) . ?
C5' F5' 1.310(12) . ?
C5' F7' 1.366(12) . ?
C6 F8 1.357(5) . ?
C6 F9 1.360(5) . ?
C6 C7 1.538(6) . ?
C7 F11 1.342(6) . ?
C7 F10 1.352(5) . ?
C7 C8 1.536(7) . ?
C8 F14 1.326(7) . ?
C8 F12 1.335(8) . ?
C8 F13 1.336(7) . ?
N4 C10 1.334(6) . ?
N4 N5 1.369(5) . ?
N5 C9 1.327(6) . ?
C9 N6 1.331(7) . ?
C9 C11' 1.481(16) . ?
C9 C11 1.542(12) . ?
N6 C10 1.336(6) . ?
C10 C14 1.484(12) . ?
C10 C14' 1.536(19) . ?
C11 F15 1.329(10) . ?
C11 F16 1.348(10) . ?
C11 C12 1.524(10) . ?
C12 F17 1.324(11) . ?
C12 F18 1.361(10) . ?
C12 C13 1.535(10) . ?
C13 F19 1.300(9) . ?
C13 F20 1.315(9) . ?
C13 F21 1.328(10) . ?
C11' F15' 1.354(12) . ?
C11' F16' 1.356(12) . ?
C11' C12' 1.516(12) . ?
C12' F18' 1.355(12) . ?
C12' F17' 1.354(12) . ?
C12' C13' 1.541(13) . ?
C13' F21' 1.298(12) . ?
C13' F19' 1.320(12) . ?
C13' F20' 1.335(12) . ?
C14 F22 1.343(9) . ?
C14 F23 1.369(8) . ?
C14 C15 1.531(10) . ?
C15 F24 1.348(8) . ?
C15 F25 1.360(9) . ?
C15 C16 1.513(9) . ?
C16 F26 1.318(8) . ?
C16 F27 1.332(8) . ?
C16 F28 1.343(8) . ?
C14' F22' 1.345(14) . ?
C14' F23' 1.354(13) . ?
C14' C15' 1.519(13) . ?
C15' F24' 1.334(12) . ?
C15' F25' 1.365(13) . ?
C15' C16' 1.526(12) . ?
C16' F27' 1.320(13) . ?
C16' F28' 1.338(13) . ?
C16' F26' 1.339(13) . ?
