#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/95/2239546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239546
loop_
_publ_author_name
'Nishikawa, Michihiro'
'Akiyama, Asumi'
'Tsubomura, Taro'
_publ_section_title
;
 [μ-Butane-1,4-diylbis(diphenylphosphane)-κ²P:P']bis{[butane-1,4-diylbis(diphenylphosphane)-κ²P,P']copper(I)}
 bis(hexafluoridophosphate) diethyl ether disolvate
;
_journal_coeditor_code           IS5355
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m204
_journal_page_last               m205
_journal_paper_doi               10.1107/S1600536814009763
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 (C28 H28 P2)3] (P F6)2, 2C4 H10 O'
_chemical_formula_moiety         'C84 H84 Cu2 P6 2+, 2(F6 P -), 2(C4 H10 O)'
_chemical_formula_sum            'C92 H104 Cu2 F12 O2 P8'
_chemical_formula_weight         1844.61
_chemical_name_systematic
;[μ-Butane-1,4-diylbis(diphenylphosphane)-κ²P:P']bis{[butane-1,4-diylbis(diphenylphosphane)-κ²P,P']copper(I)}
bis(hexafluoridophosphate) diethyl ether disolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.595(3)
_cell_angle_beta                 90.858(2)
_cell_angle_gamma                111.932(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7912(13)
_cell_length_b                   13.7023(16)
_cell_length_c                   14.3811(13)
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1005
_cell_volume                     2233.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device
;
Rigaku Saturn70 CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20774
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+1.0988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                8266
_reflns_number_total             9436
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is5355sup1.cf
_cod_data_source_block           I
_cod_database_code               2239546
_cod_database_fobs_code          2239546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu01 0.736171(18) 0.110853(17) 0.302039(16) 0.01521(7) Uani d . 1
P P002 0.54853(4) 0.01284(4) 0.26739(3) 0.01428(10) Uani d . 1
P P003 0.84597(4) 0.28839(4) 0.32139(3) 0.01596(10) Uani d . 1
P P004 0.83982(4) 0.01424(4) 0.32330(4) 0.01677(11) Uani d . 1
P P005 0.86536(5) 0.27004(4) 0.66681(4) 0.02525(12) Uani d . 1
F F006 0.81271(11) 0.20082(10) 0.55514(9) 0.0341(3) Uani d . 1
F F007 0.81659(13) 0.15823(12) 0.69569(12) 0.0501(4) Uani d . 1
F F008 0.91334(11) 0.37992(10) 0.63536(10) 0.0366(3) Uani d . 1
F F009 0.98020(11) 0.25176(12) 0.64561(11) 0.0425(3) Uani d . 1
F F010 0.74923(13) 0.28665(13) 0.68407(12) 0.0511(4) Uani d . 1
F F011 0.91859(15) 0.33750(13) 0.77641(10) 0.0540(4) Uani d . 1
O O012 0.73139(16) 0.56078(14) 0.97322(12) 0.0419(4) Uani d . 1
C C013 0.34145(16) 0.02452(16) 0.21426(14) 0.0196(4) Uani d . 1
H H013 0.3106 -0.0537 0.1947 0.023 Uiso calc R 1
C C014 0.45566(15) 0.08317(15) 0.25249(13) 0.0158(4) Uani d . 1
C C015 0.8519(2) -0.04572(18) 0.12452(15) 0.0298(5) Uani d . 1
H H015 0.8053 -0.0064 0.1211 0.036 Uiso calc R 1
C C016 0.74237(17) 0.37377(16) 0.47064(14) 0.0222(4) Uani d . 1
H H016 0.7317 0.3085 0.4875 0.027 Uiso calc R 1
C C017 0.52540(15) 0.02814(15) 0.46177(12) 0.0164(4) Uani d . 1
H H01A 0.4992 0.0882 0.4644 0.02 Uiso calc R 1
H H01B 0.6093 0.0611 0.4763 0.02 Uiso calc R 1
C C018 0.96731(19) 0.38988(17) 0.18627(15) 0.0269(4) Uani d . 1
H H018 1.027 0.4346 0.2381 0.032 Uiso calc R 1
C C019 0.75556(17) -0.07541(18) 0.47393(15) 0.0252(4) Uani d . 1
H H019 0.8023 -0.0054 0.5171 0.03 Uiso calc R 1
C C020 0.86868(17) 0.31242(15) 0.20336(14) 0.0198(4) Uani d . 1
C C021 0.88492(17) -0.05330(15) 0.21397(14) 0.0204(4) Uani d . 1
C C022 0.27251(17) 0.08035(18) 0.20464(15) 0.0250(4) Uani d . 1
H H022 0.1948 0.0401 0.1782 0.03 Uiso calc R 1
C C023 0.7826(2) 0.24778(18) 0.12597(15) 0.0295(5) Uani d . 1
H H023 0.7147 0.1943 0.1365 0.035 Uiso calc R 1
C C024 0.79829(15) 0.39306(15) 0.39064(13) 0.0171(4) Uani d . 1
C C025 0.70245(18) 0.44887(17) 0.52550(15) 0.0265(4) Uani d . 1
H H025 0.6657 0.4357 0.5805 0.032 Uiso calc R 1
C C026 0.61412(19) -0.25764(19) 0.44828(19) 0.0346(5) Uani d . 1
H H026 0.564 -0.3124 0.4737 0.042 Uiso calc R 1
C C027 0.51341(16) -0.09941(15) 0.15446(13) 0.0173(4) Uani d . 1
C C028 0.31688(18) 0.19436(18) 0.23353(15) 0.0257(4) Uani d . 1
H H028 0.2697 0.2322 0.2266 0.031 Uiso calc R 1
C C029 1.06889(16) 0.17199(16) 0.37292(15) 0.0228(4) Uani d . 1
H H02A 1.1016 0.1267 0.3269 0.027 Uiso calc R 1
H H02B 1.1285 0.2195 0.4288 0.027 Uiso calc R 1
C C030 0.49050(16) -0.05367(15) 0.35987(13) 0.0166(4) Uani d . 1
H H03A 0.4065 -0.0877 0.3459 0.02 Uiso calc R 1
H H03B 0.5178 -0.113 0.3571 0.02 Uiso calc R 1
C C031 0.77138(19) 0.56291(17) 0.42141(16) 0.0289(5) Uani d . 1
H H031 0.7812 0.6279 0.4045 0.035 Uiso calc R 1
C C032 0.98833(16) 0.32387(16) 0.38117(14) 0.0196(4) Uani d . 1
H H03C 1.0367 0.4014 0.3865 0.024 Uiso calc R 1
H H03D 0.9833 0.3164 0.4477 0.024 Uiso calc R 1
C C033 0.95356(17) -0.11111(16) 0.21745(15) 0.0241(4) Uani d . 1
H H033 0.9766 -0.1171 0.2781 0.029 Uiso calc R 1
C C034 0.53314(19) -0.15555(18) -0.01643(15) 0.0293(5) Uani d . 1
H H034 0.5591 -0.1366 -0.0732 0.035 Uiso calc R 1
C C035 0.4782(2) -0.26468(18) -0.02033(15) 0.0327(5) Uani d . 1
H H035 0.4677 -0.321 -0.0794 0.039 Uiso calc R 1
C C036 0.49914(16) 0.19781(16) 0.28186(13) 0.0193(4) Uani d . 1
H H036 0.5767 0.2384 0.3085 0.023 Uiso calc R 1
C C037 0.81278(17) 0.48876(16) 0.36653(15) 0.0237(4) Uani d . 1
H H037 0.851 0.5032 0.3125 0.028 Uiso calc R 1
C C038 0.4563(2) -0.21002(17) 0.14908(15) 0.0303(5) Uani d . 1
H H038 0.4295 -0.2294 0.2055 0.036 Uiso calc R 1
C C039 0.75975(16) -0.09669(16) 0.37369(15) 0.0205(4) Uani d . 1
C C040 1.04248(16) 0.24690(16) 0.32190(15) 0.0214(4) Uani d . 1
H H04A 0.9906 0.1996 0.2612 0.026 Uiso calc R 1
H H04B 1.1141 0.2931 0.3031 0.026 Uiso calc R 1
C C041 0.68313(18) -0.1564(2) 0.51040(17) 0.0310(5) Uani d . 1
H H041 0.6811 -0.142 0.5786 0.037 Uiso calc R 1
C C042 0.9791(2) 0.40231(19) 0.09362(17) 0.0367(6) Uani d . 1
H H042 1.047 0.4552 0.0823 0.044 Uiso calc R 1
C C043 0.96989(16) 0.09423(16) 0.41050(14) 0.0211(4) Uani d . 1
H H04C 0.951 0.1384 0.4693 0.025 Uiso calc R 1
H H04D 0.9956 0.0422 0.4304 0.025 Uiso calc R 1
C C044 0.71597(18) 0.54341(18) 0.50043(16) 0.0286(5) Uani d . 1
H H044 0.6873 0.5944 0.5373 0.034 Uiso calc R 1
C C045 0.98856(19) -0.15988(18) 0.13317(17) 0.0314(5) Uani d . 1
H H045 1.0358 -0.1987 0.1364 0.038 Uiso calc R 1
C C046 0.42993(18) 0.25338(17) 0.27254(14) 0.0236(4) Uani d . 1
H H046 0.4602 0.3316 0.2929 0.028 Uiso calc R 1
C C047 0.55046(18) -0.07349(17) 0.07042(14) 0.0253(4) Uani d . 1
H H047 0.5882 0.0015 0.0725 0.03 Uiso calc R 1
C C048 0.9550(2) -0.1523(2) 0.04439(17) 0.0380(6) Uani d . 1
H H048 0.9787 -0.1862 -0.0134 0.046 Uiso calc R 1
C C049 0.4382(2) -0.29210(19) 0.06203(17) 0.0392(6) Uani d . 1
H H049 0.3983 -0.3672 0.0589 0.047 Uiso calc R 1
C C050 0.6176(2) -0.27972(18) 0.34889(19) 0.0356(5) Uani d . 1
H H050 0.5701 -0.3497 0.3062 0.043 Uiso calc R 1
C C051 0.8868(2) -0.0953(2) 0.04013(17) 0.0415(6) Uani d . 1
H H051 0.8636 -0.0899 -0.0207 0.05 Uiso calc R 1
C C052 0.69051(18) -0.19939(17) 0.31144(17) 0.0276(5) Uani d . 1
H H052 0.693 -0.2148 0.2432 0.033 Uiso calc R 1
C C053 0.8923(2) 0.3379(2) 0.01796(16) 0.0379(6) Uani d . 1
H H053 0.9003 0.3473 -0.045 0.046 Uiso calc R 1
C C054 0.7946(2) 0.2605(2) 0.03378(16) 0.0382(6) Uani d . 1
H H054 0.7354 0.2156 -0.0184 0.046 Uiso calc R 1
C C055 0.7128(3) 0.6010(2) 1.07002(19) 0.0475(7) Uani d . 1
H H05A 0.6304 0.5702 1.0752 0.057 Uiso calc R 1
H H05B 0.7396 0.6822 1.0887 0.057 Uiso calc R 1
C C056 0.6958(3) 0.5383(3) 0.8049(2) 0.0558(8) Uani d . 1
H H05C 0.6541 0.5551 0.7578 0.084 Uiso calc R 1
H H05D 0.6711 0.4583 0.7899 0.084 Uiso calc R 1
H H05E 0.7775 0.5713 0.8011 0.084 Uiso calc R 1
C C057 0.6727(3) 0.5841(2) 0.90481(19) 0.0464(6) Uani d . 1
H H05F 0.6968 0.6649 0.9198 0.056 Uiso calc R 1
H H05G 0.5901 0.5517 0.9085 0.056 Uiso calc R 1
C C058 0.7755(3) 0.5687(2) 1.1374(2) 0.0533(7) Uani d . 1
H H05H 0.7622 0.5966 1.2044 0.08 Uiso calc R 1
H H05I 0.8571 0.6001 1.1327 0.08 Uiso calc R 1
H H05J 0.7483 0.4882 1.1191 0.08 Uiso calc R 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
P002 Cu01 P003 . . 133.28(2)
P002 Cu01 P004 . . 114.80(2)
P003 Cu01 P004 . . 111.92(2)
C027 P002 C030 . . 105.01(8)
C027 P002 C014 . . 104.23(8)
C030 P002 C014 . . 103.78(8)
C027 P002 Cu01 . . 111.49(6)
C030 P002 Cu01 . . 112.37(6)
C014 P002 Cu01 . . 118.73(6)
C020 P003 C024 . . 106.26(8)
C020 P003 C032 . . 104.91(9)
C024 P003 C032 . . 105.67(8)
C020 P003 Cu01 . . 110.32(6)
C024 P003 Cu01 . . 118.20(6)
C032 P003 Cu01 . . 110.57(6)
C021 P004 C039 . . 104.70(9)
C021 P004 C043 . . 105.34(9)
C039 P004 C043 . . 103.73(9)
C021 P004 Cu01 . . 115.92(7)
C039 P004 Cu01 . . 111.21(6)
C043 P004 Cu01 . . 114.76(7)
F011 P005 F008 . . 90.76(8)
F011 P005 F007 . . 90.56(9)
F008 P005 F007 . . 178.65(8)
F011 P005 F010 . . 91.82(10)
F008 P005 F010 . . 89.62(8)
F007 P005 F010 . . 90.62(9)
F011 P005 F009 . . 90.11(9)
F008 P005 F009 . . 90.01(8)
F007 P005 F009 . . 89.70(9)
F010 P005 F009 . . 178.04(9)
F011 P005 F006 . . 179.17(9)
F008 P005 F006 . . 89.42(7)
F007 P005 F006 . . 89.25(8)
F010 P005 F006 . . 88.99(8)
F009 P005 F006 . . 89.08(7)
C057 O012 C055 . . 113.7(2)
C022 C013 C014 . . 120.15(18)
C022 C013 H013 . . 119.9
C014 C013 H013 . . 119.9
C036 C014 C013 . . 119.15(17)
C036 C014 P002 . . 119.39(14)
C013 C014 P002 . . 121.44(14)
C051 C015 C021 . . 120.4(2)
C051 C015 H015 . . 119.8
C021 C015 H015 . . 119.8
C025 C016 C024 . . 120.52(19)
C025 C016 H016 . . 119.7
C024 C016 H016 . . 119.7
C030 C017 C017 . 2_656 111.06(19)
C030 C017 H01A . . 109.4
C017 C017 H01A 2_656 . 109.4
C030 C017 H01B . . 109.4
C017 C017 H01B 2_656 . 109.4
H01A C017 H01B . . 108
C020 C018 C042 . . 120.3(2)
C020 C018 H018 . . 119.8
C042 C018 H018 . . 119.8
C041 C019 C039 . . 120.0(2)
C041 C019 H019 . . 120
C039 C019 H019 . . 120
C018 C020 C023 . . 118.60(19)
C018 C020 P003 . . 123.66(15)
C023 C020 P003 . . 117.73(16)
C015 C021 C033 . . 118.84(18)
C015 C021 P004 . . 119.39(15)
C033 C021 P004 . . 121.76(15)
C028 C022 C013 . . 120.17(19)
C028 C022 H022 . . 119.9
C013 C022 H022 . . 119.9
C054 C023 C020 . . 120.9(2)
C054 C023 H023 . . 119.5
C020 C023 H023 . . 119.5
C037 C024 C016 . . 119.11(17)
C037 C024 P003 . . 123.42(15)
C016 C024 P003 . . 117.45(14)
C016 C025 C044 . . 120.1(2)
C016 C025 H025 . . 120
C044 C025 H025 . . 120
C041 C026 C050 . . 120.1(2)
C041 C026 H026 . . 119.9
C050 C026 H026 . . 119.9
C047 C027 C038 . . 118.45(18)
C047 C027 P002 . . 118.10(15)
C038 C027 P002 . . 123.38(15)
C022 C028 C046 . . 120.12(18)
C022 C028 H028 . . 119.9
C046 C028 H028 . . 119.9
C043 C029 C040 . . 117.31(16)
C043 C029 H02A . . 108
C040 C029 H02A . . 108
C043 C029 H02B . . 108
C040 C029 H02B . . 108
H02A C029 H02B . . 107.2
C017 C030 P002 . . 111.60(12)
C017 C030 H03A . . 109.3
P002 C030 H03A . . 109.3
C017 C030 H03B . . 109.3
P002 C030 H03B . . 109.3
H03A C030 H03B . . 108
C044 C031 C037 . . 120.8(2)
C044 C031 H031 . . 119.6
C037 C031 H031 . . 119.6
C040 C032 P003 . . 110.13(13)
C040 C032 H03C . . 109.6
P003 C032 H03C . . 109.6
C040 C032 H03D . . 109.6
P003 C032 H03D . . 109.6
H03C C032 H03D . . 108.1
C045 C033 C021 . . 120.5(2)
C045 C033 H033 . . 119.7
C021 C033 H033 . . 119.7
C035 C034 C047 . . 120.0(2)
C035 C034 H034 . . 120
C047 C034 H034 . . 120
C034 C035 C049 . . 119.93(19)
C034 C035 H035 . . 120
C049 C035 H035 . . 120
C046 C036 C014 . . 120.56(18)
C046 C036 H036 . . 119.7
C014 C036 H036 . . 119.7
C031 C037 C024 . . 119.88(19)
C031 C037 H037 . . 120.1
C024 C037 H037 . . 120.1
C049 C038 C027 . . 120.6(2)
C049 C038 H038 . . 119.7
C027 C038 H038 . . 119.7
C052 C039 C019 . . 119.30(19)
C052 C039 P004 . . 119.75(16)
C019 C039 P004 . . 120.41(16)
C029 C040 C032 . . 116.42(16)
C029 C040 H04A . . 108.2
C032 C040 H04A . . 108.2
C029 C040 H04B . . 108.2
C032 C040 H04B . . 108.2
H04A C040 H04B . . 107.3
C026 C041 C019 . . 120.4(2)
C026 C041 H041 . . 119.8
C019 C041 H041 . . 119.8
C053 C042 C018 . . 120.2(2)
C053 C042 H042 . . 119.9
C018 C042 H042 . . 119.9
C029 C043 P004 . . 115.32(14)
C029 C043 H04C . . 108.4
P004 C043 H04C . . 108.4
C029 C043 H04D . . 108.4
P004 C043 H04D . . 108.4
H04C C043 H04D . . 107.5
C031 C044 C025 . . 119.59(19)
C031 C044 H044 . . 120.2
C025 C044 H044 . . 120.2
C048 C045 C033 . . 120.3(2)
C048 C045 H045 . . 119.8
C033 C045 H045 . . 119.8
C028 C046 C036 . . 119.84(19)
C028 C046 H046 . . 120.1
C036 C046 H046 . . 120.1
C034 C047 C027 . . 120.96(19)
C034 C047 H047 . . 119.5
C027 C047 H047 . . 119.5
C051 C048 C045 . . 119.6(2)
C051 C048 H048 . . 120.2
C045 C048 H048 . . 120.2
C035 C049 C038 . . 120.1(2)
C035 C049 H049 . . 120
C038 C049 H049 . . 120
C026 C050 C052 . . 120.0(2)
C026 C050 H050 . . 120
C052 C050 H050 . . 120
C048 C051 C015 . . 120.3(2)
C048 C051 H051 . . 119.9
C015 C051 H051 . . 119.9
C039 C052 C050 . . 120.1(2)
C039 C052 H052 . . 119.9
C050 C052 H052 . . 119.9
C054 C053 C042 . . 120.0(2)
C054 C053 H053 . . 120
C042 C053 H053 . . 120
C053 C054 C023 . . 119.9(2)
C053 C054 H054 . . 120
C023 C054 H054 . . 120
O012 C055 C058 . . 109.8(2)
O012 C055 H05A . . 109.7
C058 C055 H05A . . 109.7
O012 C055 H05B . . 109.7
C058 C055 H05B . . 109.7
H05A C055 H05B . . 108.2
C057 C056 H05C . . 109.5
C057 C056 H05D . . 109.5
H05C C056 H05D . . 109.5
C057 C056 H05E . . 109.5
H05C C056 H05E . . 109.5
H05D C056 H05E . . 109.5
O012 C057 C056 . . 110.4(2)
O012 C057 H05F . . 109.6
C056 C057 H05F . . 109.6
O012 C057 H05G . . 109.6
C056 C057 H05G . . 109.6
H05F C057 H05G . . 108.1
C055 C058 H05H . . 109.5
C055 C058 H05I . . 109.5
H05H C058 H05I . . 109.5
C055 C058 H05J . . 109.5
H05H C058 H05J . . 109.5
H05I C058 H05J . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu01 P002 . 2.2381(5)
Cu01 P003 . 2.2450(6)
Cu01 P004 . 2.2628(5)
P002 C027 . 1.8232(18)
P002 C030 . 1.8239(18)
P002 C014 . 1.8287(19)
P003 C020 . 1.821(2)
P003 C024 . 1.8233(19)
P003 C032 . 1.8326(19)
P004 C021 . 1.8179(19)
P004 C039 . 1.827(2)
P004 C043 . 1.838(2)
P005 F011 . 1.5865(15)
P005 F008 . 1.5914(13)
P005 F007 . 1.5952(14)
P005 F010 . 1.5979(15)
P005 F009 . 1.6001(14)
P005 F006 . 1.6136(13)
O012 C057 . 1.400(3)
O012 C055 . 1.412(3)
C013 C022 . 1.393(3)
C013 C014 . 1.394(3)
C013 H013 . 0.95
C014 C036 . 1.393(3)
C015 C051 . 1.390(3)
C015 C021 . 1.390(3)
C015 H015 . 0.95
C016 C025 . 1.382(3)
C016 C024 . 1.397(3)
C016 H016 . 0.95
C017 C030 . 1.525(2)
C017 C017 2_656 1.526(4)
C017 H01A . 0.99
C017 H01B . 0.99
C018 C020 . 1.388(3)
C018 C042 . 1.391(3)
C018 H018 . 0.95
C019 C041 . 1.388(3)
C019 C039 . 1.398(3)
C019 H019 . 0.95
C020 C023 . 1.393(3)
C021 C033 . 1.393(3)
C022 C028 . 1.384(3)
C022 H022 . 0.95
C023 C054 . 1.386(3)
C023 H023 . 0.95
C024 C037 . 1.393(3)
C025 C044 . 1.387(3)
C025 H025 . 0.95
C026 C041 . 1.377(3)
C026 C050 . 1.384(4)
C026 H026 . 0.95
C027 C047 . 1.391(3)
C027 C038 . 1.395(3)
C028 C046 . 1.385(3)
C028 H028 . 0.95
C029 C043 . 1.534(3)
C029 C040 . 1.537(3)
C029 H02A . 0.99
C029 H02B . 0.99
C030 H03A . 0.99
C030 H03B . 0.99
C031 C044 . 1.382(3)
C031 C037 . 1.385(3)
C031 H031 . 0.95
C032 C040 . 1.549(3)
C032 H03C . 0.99
C032 H03D . 0.99
C033 C045 . 1.386(3)
C033 H033 . 0.95
C034 C035 . 1.379(3)
C034 C047 . 1.387(3)
C034 H034 . 0.95
C035 C049 . 1.385(3)
C035 H035 . 0.95
C036 C046 . 1.391(3)
C036 H036 . 0.95
C037 H037 . 0.95
C038 C049 . 1.388(3)
C038 H038 . 0.95
C039 C052 . 1.391(3)
C040 H04A . 0.99
C040 H04B . 0.99
C041 H041 . 0.95
C042 C053 . 1.382(4)
C042 H042 . 0.95
C043 H04C . 0.99
C043 H04D . 0.99
C044 H044 . 0.95
C045 C048 . 1.383(3)
C045 H045 . 0.95
C046 H046 . 0.95
C047 H047 . 0.95
C048 C051 . 1.382(4)
C048 H048 . 0.95
C049 H049 . 0.95
C050 C052 . 1.392(3)
C050 H050 . 0.95
C051 H051 . 0.95
C052 H052 . 0.95
C053 C054 . 1.374(4)
C053 H053 . 0.95
C054 H054 . 0.95
C055 C058 . 1.501(4)
C055 H05A . 0.99
C055 H05B . 0.99
C056 C057 . 1.488(4)
C056 H05C . 0.98
C056 H05D . 0.98
C056 H05E . 0.98
C057 H05F . 0.99
C057 H05G . 0.99
C058 H05H . 0.98
C058 H05I . 0.98
C058 H05J . 0.98
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C016 H016 F006 . 0.95 2.47 3.318(3) 149
C018 H018 F008 2_766 0.95 2.53 3.286(3) 137
C043 H04C F006 . 0.99 2.45 3.345(3) 150
C043 H04C F009 . 0.99 2.53 3.458(3) 156
C049 H049 O012 2_656 0.95 2.46 3.393(3) 169
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
P003 Cu01 P002 C027 . 119.57(7)
P004 Cu01 P002 C027 . -60.79(7)
P003 Cu01 P002 C030 . -122.85(7)
P004 Cu01 P002 C030 . 56.79(7)
P003 Cu01 P002 C014 . -1.56(7)
P004 Cu01 P002 C014 . 178.07(6)
P002 Cu01 P003 C020 . -79.86(7)
P004 Cu01 P003 C020 . 100.50(7)
P002 Cu01 P003 C024 . 42.64(8)
P004 Cu01 P003 C024 . -137.00(7)
P002 Cu01 P003 C032 . 164.55(7)
P004 Cu01 P003 C032 . -15.09(7)
P002 Cu01 P004 C021 . 88.21(7)
P003 Cu01 P004 C021 . -92.08(7)
P002 Cu01 P004 C039 . -31.21(8)
P003 Cu01 P004 C039 . 148.50(7)
P002 Cu01 P004 C043 . -148.56(7)
P003 Cu01 P004 C043 . 31.15(7)
C022 C013 C014 C036 . 0.8(3)
C022 C013 C014 P002 . 179.38(15)
C027 P002 C014 C036 . -137.70(15)
C030 P002 C014 C036 . 112.59(15)
Cu01 P002 C014 C036 . -12.95(17)
C027 P002 C014 C013 . 43.71(17)
C030 P002 C014 C013 . -66.00(16)
Cu01 P002 C014 C013 . 168.45(12)
C042 C018 C020 C023 . 0.1(3)
C042 C018 C020 P003 . 179.00(16)
C024 P003 C020 C018 . 82.72(18)
C032 P003 C020 C018 . -28.92(19)
Cu01 P003 C020 C018 . -148.02(15)
C024 P003 C020 C023 . -98.42(16)
C032 P003 C020 C023 . 149.94(16)
Cu01 P003 C020 C023 . 30.85(17)
C051 C015 C021 C033 . 0.2(3)
C051 C015 C021 P004 . 179.04(19)
C039 P004 C021 C015 . 121.03(17)
C043 P004 C021 C015 . -129.92(17)
Cu01 P004 C021 C015 . -1.88(19)
C039 P004 C021 C033 . -60.12(18)
C043 P004 C021 C033 . 48.93(19)
Cu01 P004 C021 C033 . 176.96(14)
C014 C013 C022 C028 . -0.4(3)
C018 C020 C023 C054 . -0.2(3)
P003 C020 C023 C054 . -179.12(17)
C025 C016 C024 C037 . -0.3(3)
C025 C016 C024 P003 . -179.02(15)
C020 P003 C024 C037 . -17.76(19)
C032 P003 C024 C037 . 93.35(17)
Cu01 P003 C024 C037 . -142.28(14)
C020 P003 C024 C016 . 160.86(15)
C032 P003 C024 C016 . -88.03(16)
Cu01 P003 C024 C016 . 36.34(16)
C024 C016 C025 C044 . 1.1(3)
C030 P002 C027 C047 . -178.12(15)
C014 P002 C027 C047 . 73.07(17)
Cu01 P002 C027 C047 . -56.18(17)
C030 P002 C027 C038 . -1.3(2)
C014 P002 C027 C038 . -110.14(18)
Cu01 P002 C027 C038 . 120.60(17)
C013 C022 C028 C046 . -0.3(3)
C017 C017 C030 P002 2_656 179.00(16)
C027 P002 C030 C017 . 173.01(13)
C014 P002 C030 C017 . -77.86(14)
Cu01 P002 C030 C017 . 51.64(14)
C020 P003 C032 C040 . -62.16(15)
C024 P003 C032 C040 . -174.22(13)
Cu01 P003 C032 C040 . 56.76(14)
C015 C021 C033 C045 . 0.2(3)
P004 C021 C033 C045 . -178.67(16)
C047 C034 C035 C049 . 1.4(4)
C013 C014 C036 C046 . -0.5(3)
P002 C014 C036 C046 . -179.15(14)
C044 C031 C037 C024 . 0.3(3)
C016 C024 C037 C031 . -0.3(3)
P003 C024 C037 C031 . 178.27(16)
C047 C027 C038 C049 . 0.8(3)
P002 C027 C038 C049 . -176.02(19)
C041 C019 C039 C052 . 0.2(3)
C041 C019 C039 P004 . 171.72(15)
C021 P004 C039 C052 . -37.54(18)
C043 P004 C039 C052 . -147.75(16)
Cu01 P004 C039 C052 . 88.38(16)
C021 P004 C039 C019 . 151.01(15)
C043 P004 C039 C019 . 40.79(17)
Cu01 P004 C039 C019 . -83.08(16)
C043 C029 C040 C032 . 56.8(2)
P003 C032 C040 C029 . -116.84(16)
C050 C026 C041 C019 . 0.8(3)
C039 C019 C041 C026 . -0.8(3)
C020 C018 C042 C053 . 0.3(3)
C040 C029 C043 P004 . 48.1(2)
C021 P004 C043 C029 . 52.85(16)
C039 P004 C043 C029 . 162.59(14)
Cu01 P004 C043 C029 . -75.88(14)
C037 C031 C044 C025 . 0.5(3)
C016 C025 C044 C031 . -1.2(3)
C021 C033 C045 C048 . -0.5(3)
C022 C028 C046 C036 . 0.6(3)
C014 C036 C046 C028 . -0.1(3)
C035 C034 C047 C027 . 0.2(3)
C038 C027 C047 C034 . -1.2(3)
P002 C027 C047 C034 . 175.70(17)
C033 C045 C048 C051 . 0.4(4)
C034 C035 C049 C038 . -1.9(4)
C027 C038 C049 C035 . 0.8(4)
C041 C026 C050 C052 . -0.3(3)
C045 C048 C051 C015 . 0.0(4)
C021 C015 C051 C048 . -0.2(4)
C019 C039 C052 C050 . 0.3(3)
P004 C039 C052 C050 . -171.28(16)
C026 C050 C052 C039 . -0.2(3)
C018 C042 C053 C054 . -0.8(3)
C042 C053 C054 C023 . 0.8(4)
C020 C023 C054 C053 . -0.3(3)
C057 O012 C055 C058 . 178.0(2)
C055 O012 C057 C056 . -179.5(2)
