#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/15/2221563.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_2221563
loop_
_publ_author_name
'Steyl, Gideon'
_publ_section_title
Bis[tris(4-fluorophenyl)phosphine-κP](tropolonato-κ²O,O')copper(I)
_journal_coeditor_code           YA2084
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m448
_journal_paper_doi               10.1107/S1600536809010630
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H5 O2) (C18 H12 F3 P)2]'
_chemical_formula_moiety         'C43 H29 Cu F6 O2 P2'
_chemical_formula_sum            'C43 H29 Cu F6 O2 P2'
_chemical_formula_weight         817.14
_chemical_name_systematic
;
Bis[tris(4-fluorophenyl)phosphine-κP](tropolonato-
κ²O,O')copper(I)
;
_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                100.548(6)
_cell_angle_beta                 92.663(5)
_cell_angle_gamma                98.677(6)
_cell_formula_units_Z            2
_cell_length_a                   10.570(6)
_cell_length_b                   11.3990(10)
_cell_length_c                   15.8610(10)
_cell_measurement_reflns_used    5934
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      3.1
_cell_volume                     1851.9(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.180
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13924
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.76
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.76
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.042
_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)+(0.0456P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                3579
_reflns_number_total             7860
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya2084.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221563
_cod_database_fobs_code          2221563
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.56504(4) 0.64636(4) 0.25757(3) 0.03356(14) Uani d . 1 . .
P P2 0.46439(8) 0.46425(8) 0.27118(6) 0.0303(2) Uani d . 1 . .
P P1 0.77346(8) 0.70617(8) 0.24545(6) 0.0307(2) Uani d . 1 . .
F F2 0.67563(19) 0.1787(2) 0.50523(14) 0.0597(6) Uani d . 1 . .
F F6 0.4430(2) 0.12081(19) -0.06083(13) 0.0562(6) Uani d . 1 . .
F F3 1.0479(2) 0.8577(2) 0.59293(13) 0.0562(6) Uani d . 1 . .
F F5 -0.06950(19) 0.4603(2) 0.36866(17) 0.0719(8) Uani d . 1 . .
F F1 1.0658(2) 0.3574(2) 0.04772(15) 0.0702(7) Uani d . 1 . .
O O1 0.5103(2) 0.7986(2) 0.33161(15) 0.0391(6) Uani d . 1 . .
O O2 0.4337(2) 0.6937(2) 0.17298(15) 0.0411(6) Uani d . 1 . .
F F4 0.8496(3) 1.1318(2) 0.07640(18) 0.0946(9) Uani d . 1 . .
C C41 0.5270(3) 0.3830(3) 0.3488(2) 0.0311(8) Uani d . 1 . .
C C21 0.8670(3) 0.6002(3) 0.1862(2) 0.0327(9) Uani d . 1 . .
C C44 0.6268(3) 0.2484(3) 0.4544(2) 0.0391(9) Uani d . 1 . .
C C36 0.8146(3) 0.7076(3) 0.4198(2) 0.0373(9) Uani d . 1 . .
H H36 0.7380 0.6500 0.4106 0.045 Uiso calc R 1 . .
C C56 0.2024(3) 0.3592(3) 0.2663(2) 0.0359(9) Uani d . 1 . .
H H56 0.2230 0.2899 0.2297 0.043 Uiso calc R 1 . .
C C51 0.2972(3) 0.4595(3) 0.2953(2) 0.0291(8) Uani d . 1 . .
C C64 0.4464(3) 0.1996(4) 0.0155(2) 0.0409(10) Uani d . 1 . .
C C35 0.8778(3) 0.7413(3) 0.5012(2) 0.0425(10) Uani d . 1 . .
H H35 0.8450 0.7078 0.5480 0.051 Uiso calc R 1 . .
C C34 0.9876(4) 0.8233(4) 0.5127(2) 0.0388(9) Uani d . 1 . .
C C26 0.8040(4) 0.4939(3) 0.1368(2) 0.0392(9) Uani d . 1 . .
H H26 0.7130 0.4768 0.1352 0.047 Uiso calc R 1 . .
C C11 0.8064(3) 0.8380(3) 0.1951(2) 0.0301(8) Uani d . 1 . .
C C24 0.9996(4) 0.4386(4) 0.0929(2) 0.0462(10) Uani d . 1 . .
C C1 0.4294(3) 0.8469(3) 0.2931(2) 0.0366(9) Uani d . 1 . .
C C45 0.5071(3) 0.2764(3) 0.4681(2) 0.0429(10) Uani d . 1 . .
H H45 0.4593 0.2502 0.5125 0.051 Uiso calc R 1 . .
C C61 0.4559(3) 0.3533(3) 0.1713(2) 0.0303(8) Uani d . 1 . .
C C33 1.0383(3) 0.8743(3) 0.4477(2) 0.0386(9) Uani d . 1 . .
H H33 1.1156 0.9310 0.4581 0.046 Uiso calc R 1 . .
C C32 0.9748(3) 0.8418(3) 0.3661(2) 0.0323(9) Uani d . 1 . .
H H32 1.0081 0.8772 0.3203 0.039 Uiso calc R 1 . .
C C52 0.2652(3) 0.5610(3) 0.3473(2) 0.0343(9) Uani d . 1 . .
H H52 0.3283 0.6311 0.3652 0.041 Uiso calc R 1 . .
C C13 0.8696(3) 0.9298(4) 0.0745(3) 0.0496(11) Uani d . 1 . .
H H13 0.9018 0.9247 0.0192 0.059 Uiso calc R 1 . .
C C16 0.7705(3) 0.9467(3) 0.2344(2) 0.0410(10) Uani d . 1 . .
H H16 0.7349 0.9523 0.2886 0.049 Uiso calc R 1 . .
C C46 0.4587(3) 0.3450(3) 0.4141(2) 0.0375(9) Uani d . 1 . .
H H46 0.3760 0.3665 0.4221 0.045 Uiso calc R 1 . .
C C53 0.1411(3) 0.5606(3) 0.3732(2) 0.0427(10) Uani d . 1 . .
H H53 0.1192 0.6286 0.4104 0.051 Uiso calc R 1 . .
C C65 0.4357(3) 0.3166(3) 0.0160(2) 0.0412(10) Uani d . 1 . .
H H65 0.4251 0.3445 -0.0364 0.049 Uiso calc R 1 . .
C C54 0.0521(3) 0.4603(4) 0.3440(3) 0.0456(11) Uani d . 1 . .
C C62 0.4617(3) 0.2325(3) 0.1674(2) 0.0410(10) Uani d . 1 . .
H H62 0.4686 0.2027 0.2193 0.049 Uiso calc R 1 . .
C C12 0.8554(3) 0.8315(3) 0.1148(2) 0.0376(9) Uani d . 1 . .
H H12 0.8796 0.7579 0.0870 0.045 Uiso calc R 1 . .
C C3 0.2929(3) 0.8243(4) 0.1507(3) 0.0510(11) Uani d . 1 . .
H H3 0.2786 0.7777 0.0939 0.061 Uiso calc R 1 . .
C C25 0.8687(4) 0.4115(3) 0.0897(2) 0.0474(10) Uani d . 1 . .
H H25 0.8239 0.3382 0.0559 0.057 Uiso calc R 1 . .
C C42 0.6499(3) 0.3546(3) 0.3411(2) 0.0402(10) Uani d . 1 . .
H H42 0.7005 0.3835 0.2989 0.048 Uiso calc R 1 . .
C C7 0.3872(4) 0.9522(3) 0.3371(3) 0.0502(11) Uani d . 1 . .
H H7 0.4301 0.9835 0.3925 0.060 Uiso calc R 1 . .
C C15 0.7863(4) 1.0465(4) 0.1951(3) 0.0550(11) Uani d . 1 . .
H H15 0.7632 1.1209 0.2222 0.066 Uiso calc R 1 . .
C C5 0.2203(4) 1.0022(4) 0.2396(4) 0.0676(14) Uani d . 1 . .
H H5 0.1608 1.0566 0.2381 0.081 Uiso calc R 1 . .
C C31 0.8621(3) 0.7572(3) 0.3513(2) 0.0298(8) Uani d . 1 . .
C C66 0.4405(3) 0.3943(3) 0.0940(2) 0.0366(9) Uani d . 1 . .
H H66 0.4333 0.4767 0.0954 0.044 Uiso calc R 1 . .
C C22 1.0001(3) 0.6237(3) 0.1867(2) 0.0355(9) Uani d . 1 . .
H H22 1.0457 0.6967 0.2204 0.043 Uiso calc R 1 . .
C C14 0.8356(4) 1.0353(4) 0.1170(3) 0.0567(12) Uani d . 1 . .
C C55 0.0784(3) 0.3600(4) 0.2907(2) 0.0420(10) Uani d . 1 . .
H H55 0.0131 0.2923 0.2708 0.050 Uiso calc R 1 . .
C C6 0.2949(4) 1.0184(4) 0.3146(3) 0.0626(13) Uani d . 1 . .
H H6 0.2821 1.0845 0.3576 0.075 Uiso calc R 1 . .
C C43 0.7001(3) 0.2859(3) 0.3927(2) 0.0448(10) Uani d . 1 . .
H H43 0.7832 0.2651 0.3857 0.054 Uiso calc R 1 . .
C C4 0.2200(4) 0.9173(5) 0.1660(3) 0.0639(13) Uani d . 1 . .
H H4 0.1626 0.9225 0.1194 0.077 Uiso calc R 1 . .
C C63 0.4579(3) 0.1534(3) 0.0893(3) 0.0455(10) Uani d . 1 . .
H H63 0.4630 0.0703 0.0868 0.055 Uiso calc R 1 . .
C C23 1.0675(4) 0.5431(4) 0.1391(2) 0.0415(10) Uani d . 1 . .
H H23 1.1582 0.5604 0.1387 0.050 Uiso calc R 1 . .
C C2 0.3839(3) 0.7860(4) 0.2032(2) 0.0383(9) Uani d . 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 0.0000 0.0000 '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'
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O2 Cu O1 . . 77.72(10) y
O2 Cu P1 . . 117.65(7) y
O1 Cu P1 . . 102.97(7) y
O2 Cu P2 . . 100.68(7) y
O1 Cu P2 . . 118.07(7) y
P1 Cu P2 . . 128.82(4) y
C51 P2 C61 . . 103.42(15) ?
C51 P2 C41 . . 102.55(15) ?
C61 P2 C41 . . 101.30(16) ?
C51 P2 Cu . . 114.64(12) ?
C61 P2 Cu . . 111.83(11) ?
C41 P2 Cu . . 120.92(11) ?
C11 P1 C21 . . 102.93(16) ?
C11 P1 C31 . . 103.02(15) ?
C21 P1 C31 . . 104.40(15) ?
C11 P1 Cu . . 113.85(11) ?
C21 P1 Cu . . 119.52(12) ?
C31 P1 Cu . . 111.40(11) ?
C1 O1 Cu . . 114.7(2) ?
C2 O2 Cu . . 115.2(2) ?
C46 C41 C42 . . 117.5(3) ?
C46 C41 P2 . . 124.2(3) ?
C42 C41 P2 . . 118.3(3) ?
C26 C21 C22 . . 117.9(3) ?
C26 C21 P1 . . 119.2(3) ?
C22 C21 P1 . . 122.9(3) ?
C43 C44 F2 . . 118.1(3) ?
C43 C44 C45 . . 123.7(3) ?
F2 C44 C45 . . 118.1(3) ?
C35 C36 C31 . . 120.8(3) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
C55 C56 C51 . . 120.2(3) ?
C55 C56 H56 . . 119.9 ?
C51 C56 H56 . . 119.9 ?
C52 C51 C56 . . 119.2(3) ?
C52 C51 P2 . . 117.3(3) ?
C56 C51 P2 . . 123.5(3) ?
C65 C64 F6 . . 119.8(3) ?
C65 C64 C63 . . 123.2(3) ?
F6 C64 C63 . . 116.9(3) ?
C34 C35 C36 . . 118.5(3) ?
C34 C35 H35 . . 120.8 ?
C36 C35 H35 . . 120.8 ?
C35 C34 F3 . . 118.3(3) ?
C35 C34 C33 . . 123.0(3) ?
F3 C34 C33 . . 118.8(3) ?
C21 C26 C25 . . 121.9(4) ?
C21 C26 H26 . . 119.0 ?
C25 C26 H26 . . 119.0 ?
C12 C11 C16 . . 118.4(3) ?
C12 C11 P1 . . 122.3(3) ?
C16 C11 P1 . . 119.1(3) ?
C23 C24 F1 . . 118.0(4) ?
C23 C24 C25 . . 123.1(4) ?
F1 C24 C25 . . 118.9(4) ?
O1 C1 C7 . . 119.4(4) ?
O1 C1 C2 . . 116.5(3) ?
C7 C1 C2 . . 124.2(4) ?
C44 C45 C46 . . 116.8(3) ?
C44 C45 H45 . . 121.6 ?
C46 C45 H45 . . 121.6 ?
C62 C61 C66 . . 118.3(3) ?
C62 C61 P2 . . 124.3(3) ?
C66 C61 P2 . . 117.3(3) ?
C34 C33 C32 . . 118.9(3) ?
C34 C33 H33 . . 120.6 ?
C32 C33 H33 . . 120.6 ?
C33 C32 C31 . . 120.1(3) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C51 C52 C53 . . 120.3(3) ?
C51 C52 H52 . . 119.8 ?
C53 C52 H52 . . 119.8 ?
C14 C13 C12 . . 117.8(4) ?
C14 C13 H13 . . 121.1 ?
C12 C13 H13 . . 121.1 ?
C15 C16 C11 . . 120.7(4) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
C41 C46 C45 . . 122.2(3) ?
C41 C46 H46 . . 118.9 ?
C45 C46 H46 . . 118.9 ?
C54 C53 C52 . . 118.3(3) ?
C54 C53 H53 . . 120.8 ?
C52 C53 H53 . . 120.8 ?
C64 C65 C66 . . 118.6(3) ?
C64 C65 H65 . . 120.7 ?
C66 C65 H65 . . 120.7 ?
C53 C54 F5 . . 118.3(4) ?
C53 C54 C55 . . 123.3(3) ?
F5 C54 C55 . . 118.4(4) ?
C61 C62 C63 . . 121.4(3) ?
C61 C62 H62 . . 119.3 ?
C63 C62 H62 . . 119.3 ?
C13 C12 C11 . . 121.4(3) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C4 C3 C2 . . 132.4(4) ?
C4 C3 H3 . . 113.8 ?
C2 C3 H3 . . 113.8 ?
C24 C25 C26 . . 117.9(4) ?
C24 C25 H25 . . 121.1 ?
C26 C25 H25 . . 121.1 ?
C43 C42 C41 . . 121.8(3) ?
C43 C42 H42 . . 119.1 ?
C41 C42 H42 . . 119.1 ?
C6 C7 C1 . . 132.2(4) ?
C6 C7 H7 . . 113.9 ?
C1 C7 H7 . . 113.9 ?
C14 C15 C16 . . 118.4(4) ?
C14 C15 H15 . . 120.8 ?
C16 C15 H15 . . 120.8 ?
C6 C5 C4 . . 128.3(4) ?
C6 C5 H5 . . 115.8 ?
C4 C5 H5 . . 115.8 ?
C36 C31 C32 . . 118.8(3) ?
C36 C31 P1 . . 118.0(3) ?
C32 C31 P1 . . 123.3(3) ?
C65 C66 C61 . . 120.8(3) ?
C65 C66 H66 . . 119.6 ?
C61 C66 H66 . . 119.6 ?
C23 C22 C21 . . 121.4(3) ?
C23 C22 H22 . . 119.3 ?
C21 C22 H22 . . 119.3 ?
C15 C14 F4 . . 119.4(4) ?
C15 C14 C13 . . 123.4(4) ?
F4 C14 C13 . . 117.2(4) ?
C54 C55 C56 . . 118.6(3) ?
C54 C55 H55 . . 120.7 ?
C56 C55 H55 . . 120.7 ?
C5 C6 C7 . . 129.3(4) ?
C5 C6 H6 . . 115.3 ?
C7 C6 H6 . . 115.3 ?
C44 C43 C42 . . 117.9(3) ?
C44 C43 H43 . . 121.0 ?
C42 C43 H43 . . 121.0 ?
C5 C4 C3 . . 128.5(4) ?
C5 C4 H4 . . 115.7 ?
C3 C4 H4 . . 115.7 ?
C64 C63 C62 . . 117.6(4) ?
C64 C63 H63 . . 121.2 ?
C62 C63 H63 . . 121.2 ?
C24 C23 C22 . . 117.8(3) ?
C24 C23 H23 . . 121.1 ?
C22 C23 H23 . . 121.1 ?
O2 C2 C3 . . 119.2(4) ?
O2 C2 C1 . . 115.9(3) ?
C3 C2 C1 . . 124.9(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 2.084(2) y
Cu O2 . 2.082(2) y
Cu P1 . 2.2335(15) y
Cu P2 . 2.2377(10) y
P2 C51 . 1.820(3) ?
P2 C61 . 1.826(3) ?
P2 C41 . 1.827(3) ?
P1 C11 . 1.824(3) ?
P1 C21 . 1.831(3) ?
P1 C31 . 1.835(3) ?
F2 C44 . 1.366(4) ?
F6 C64 . 1.364(4) ?
F3 C34 . 1.359(4) ?
F5 C54 . 1.361(4) ?
F1 C24 . 1.364(4) ?
O1 C1 . 1.275(4) ?
O2 C2 . 1.273(4) ?
F4 C14 . 1.366(4) ?
C41 C46 . 1.386(4) ?
C41 C42 . 1.391(4) ?
C21 C26 . 1.372(5) ?
C21 C22 . 1.391(4) ?
C44 C43 . 1.366(5) ?
C44 C45 . 1.368(5) ?
C36 C35 . 1.386(5) ?
C36 C31 . 1.394(4) ?
C36 H36 . 0.9500 ?
C56 C55 . 1.385(5) ?
C56 C51 . 1.393(4) ?
C56 H56 . 0.9500 ?
C51 C52 . 1.389(4) ?
C64 C65 . 1.354(5) ?
C64 C63 . 1.376(5) ?
C35 C34 . 1.359(5) ?
C35 H35 . 0.9500 ?
C34 C33 . 1.365(5) ?
C26 C25 . 1.376(5) ?
C26 H26 . 0.9500 ?
C11 C12 . 1.391(4) ?
C11 C16 . 1.396(5) ?
C24 C23 . 1.359(5) ?
C24 C25 . 1.367(5) ?
C1 C7 . 1.418(5) ?
C1 C2 . 1.490(5) ?
C45 C46 . 1.391(5) ?
C45 H45 . 0.9500 ?
C61 C62 . 1.378(4) ?
C61 C66 . 1.402(4) ?
C33 C32 . 1.390(4) ?
C33 H33 . 0.9500 ?
C32 C31 . 1.396(4) ?
C32 H32 . 0.9500 ?
C52 C53 . 1.393(4) ?
C52 H52 . 0.9500 ?
C13 C14 . 1.373(5) ?
C13 C12 . 1.381(5) ?
C13 H13 . 0.9500 ?
C16 C15 . 1.386(5) ?
C16 H16 . 0.9500 ?
C46 H46 . 0.9500 ?
C53 C54 . 1.359(5) ?
C53 H53 . 0.9500 ?
C65 C66 . 1.378(5) ?
C65 H65 . 0.9500 ?
C54 C55 . 1.365(5) ?
C62 C63 . 1.388(5) ?
C62 H62 . 0.9500 ?
C12 H12 . 0.9500 ?
C3 C4 . 1.395(6) ?
C3 C2 . 1.412(5) ?
C3 H3 . 0.9500 ?
C25 H25 . 0.9500 ?
C42 C43 . 1.373(5) ?
C42 H42 . 0.9500 ?
C7 C6 . 1.392(5) ?
C7 H7 . 0.9500 ?
C15 C14 . 1.358(5) ?
C15 H15 . 0.9500 ?
C5 C6 . 1.364(6) ?
C5 C4 . 1.373(6) ?
C5 H5 . 0.9500 ?
C66 H66 . 0.9500 ?
C22 C23 . 1.384(4) ?
C22 H22 . 0.9500 ?
C55 H55 . 0.9500 ?
C6 H6 . 0.9500 ?
C43 H43 . 0.9500 ?
C4 H4 . 0.9500 ?
C63 H63 . 0.9500 ?
C23 H23 . 0.9500 ?
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Cu P2 C51 . . . . -49.50(14) y
O1 Cu P2 C51 . . . . 32.18(15) y
P1 Cu P2 C51 . . . . 171.23(12) y
O2 Cu P2 C61 . . . . 67.82(13) y
O1 Cu P2 C61 . . . . 149.49(14) y
P1 Cu P2 C61 . . . . -71.45(12) y
O2 Cu P2 C41 . . . . -173.11(14) y
O1 Cu P2 C41 . . . . -91.43(16) y
P1 Cu P2 C41 . . . . 47.62(14) y
O2 Cu P1 C11 . . . . 23.73(15) y
O1 Cu P1 C11 . . . . -59.05(14) y
P2 Cu P1 C11 . . . . 157.35(12) y
O2 Cu P1 C21 . . . . -98.37(15) y
O1 Cu P1 C21 . . . . 178.85(14) y
P2 Cu P1 C21 . . . . 35.25(15) y
O2 Cu P1 C31 . . . . 139.70(14) y
O1 Cu P1 C31 . . . . 56.92(14) y
P2 Cu P1 C31 . . . . -86.68(12) y
O2 Cu O1 C1 . . . . -0.8(2) ?
P1 Cu O1 C1 . . . . 115.1(2) ?
P2 Cu O1 C1 . . . . -96.5(2) ?
O1 Cu O2 C2 . . . . -0.3(2) ?
P1 Cu O2 C2 . . . . -98.7(2) ?
P2 Cu O2 C2 . . . . 116.4(2) ?
C51 P2 C41 C46 . . . . -7.0(3) ?
C61 P2 C41 C46 . . . . -113.7(3) ?
Cu P2 C41 C46 . . . . 122.1(3) ?
C51 P2 C41 C42 . . . . 171.3(3) ?
C61 P2 C41 C42 . . . . 64.6(3) ?
Cu P2 C41 C42 . . . . -59.5(3) ?
C11 P1 C21 C26 . . . . -115.4(3) ?
C31 P1 C21 C26 . . . . 137.3(3) ?
Cu P1 C21 C26 . . . . 12.0(3) ?
C11 P1 C21 C22 . . . . 62.7(3) ?
C31 P1 C21 C22 . . . . -44.6(3) ?
Cu P1 C21 C22 . . . . -169.9(2) ?
C55 C56 C51 C52 . . . . -1.4(5) ?
C55 C56 C51 P2 . . . . 176.9(3) ?
C61 P2 C51 C52 . . . . -156.6(3) ?
C41 P2 C51 C52 . . . . 98.3(3) ?
Cu P2 C51 C52 . . . . -34.6(3) ?
C61 P2 C51 C56 . . . . 25.0(3) ?
C41 P2 C51 C56 . . . . -80.0(3) ?
Cu P2 C51 C56 . . . . 147.0(2) ?
C31 C36 C35 C34 . . . . -0.4(5) ?
C36 C35 C34 F3 . . . . 178.8(3) ?
C36 C35 C34 C33 . . . . 0.3(6) ?
C22 C21 C26 C25 . . . . 0.7(5) ?
P1 C21 C26 C25 . . . . 178.9(3) ?
C21 P1 C11 C12 . . . . 18.1(3) ?
C31 P1 C11 C12 . . . . 126.5(3) ?
Cu P1 C11 C12 . . . . -112.7(3) ?
C21 P1 C11 C16 . . . . -167.9(3) ?
C31 P1 C11 C16 . . . . -59.5(3) ?
Cu P1 C11 C16 . . . . 61.3(3) ?
Cu O1 C1 C7 . . . . -179.0(2) ?
Cu O1 C1 C2 . . . . 1.7(4) ?
C43 C44 C45 C46 . . . . 1.3(6) ?
F2 C44 C45 C46 . . . . -178.5(3) ?
C51 P2 C61 C62 . . . . -90.2(3) ?
C41 P2 C61 C62 . . . . 15.8(3) ?
Cu P2 C61 C62 . . . . 145.9(3) ?
C51 P2 C61 C66 . . . . 88.9(3) ?
C41 P2 C61 C66 . . . . -165.1(2) ?
Cu P2 C61 C66 . . . . -35.0(3) ?
C35 C34 C33 C32 . . . . 0.3(5) ?
F3 C34 C33 C32 . . . . -178.2(3) ?
C34 C33 C32 C31 . . . . -0.8(5) ?
C56 C51 C52 C53 . . . . 2.8(5) ?
P2 C51 C52 C53 . . . . -175.6(3) ?
C12 C11 C16 C15 . . . . -1.5(5) ?
P1 C11 C16 C15 . . . . -175.7(3) ?
C42 C41 C46 C45 . . . . -2.7(5) ?
P2 C41 C46 C45 . . . . 175.6(3) ?
C44 C45 C46 C41 . . . . 0.4(5) ?
C51 C52 C53 C54 . . . . -2.2(5) ?
F6 C64 C65 C66 . . . . -179.5(3) ?
C63 C64 C65 C66 . . . . 2.1(6) ?
C52 C53 C54 F5 . . . . -179.4(3) ?
C52 C53 C54 C55 . . . . 0.2(6) ?
C66 C61 C62 C63 . . . . 2.6(5) ?
P2 C61 C62 C63 . . . . -178.4(3) ?
C14 C13 C12 C11 . . . . 1.0(6) ?
C16 C11 C12 C13 . . . . 0.5(5) ?
P1 C11 C12 C13 . . . . 174.5(3) ?
C23 C24 C25 C26 . . . . -1.2(6) ?
F1 C24 C25 C26 . . . . 179.0(3) ?
C21 C26 C25 C24 . . . . -0.2(6) ?
C46 C41 C42 C43 . . . . 3.5(5) ?
P2 C41 C42 C43 . . . . -175.0(3) ?
O1 C1 C7 C6 . . . . -174.7(4) ?
C2 C1 C7 C6 . . . . 4.5(6) ?
C11 C16 C15 C14 . . . . 1.0(6) ?
C35 C36 C31 C32 . . . . 0.0(5) ?
C35 C36 C31 P1 . . . . 179.3(3) ?
C33 C32 C31 C36 . . . . 0.6(5) ?
C33 C32 C31 P1 . . . . -178.6(2) ?
C11 P1 C31 C36 . . . . 150.2(3) ?
C21 P1 C31 C36 . . . . -102.5(3) ?
Cu P1 C31 C36 . . . . 27.8(3) ?
C11 P1 C31 C32 . . . . -30.5(3) ?
C21 P1 C31 C32 . . . . 76.8(3) ?
Cu P1 C31 C32 . . . . -152.9(2) ?
C64 C65 C66 C61 . . . . -0.1(5) ?
C62 C61 C66 C65 . . . . -2.1(5) ?
P2 C61 C66 C65 . . . . 178.8(3) ?
C26 C21 C22 C23 . . . . 0.0(5) ?
P1 C21 C22 C23 . . . . -178.1(3) ?
C16 C15 C14 F4 . . . . 178.7(4) ?
C16 C15 C14 C13 . . . . 0.6(7) ?
C12 C13 C14 C15 . . . . -1.6(6) ?
C12 C13 C14 F4 . . . . -179.7(3) ?
C53 C54 C55 C56 . . . . 1.2(6) ?
F5 C54 C55 C56 . . . . -179.2(3) ?
C51 C56 C55 C54 . . . . -0.6(5) ?
C4 C5 C6 C7 . . . . -1.9(8) ?
C1 C7 C6 C5 . . . . -3.0(7) ?
F2 C44 C43 C42 . . . . 179.2(3) ?
C45 C44 C43 C42 . . . . -0.7(6) ?
C41 C42 C43 C44 . . . . -1.8(6) ?
C6 C5 C4 C3 . . . . 2.3(8) ?
C2 C3 C4 C5 . . . . 1.9(7) ?
C65 C64 C63 C62 . . . . -1.6(6) ?
F6 C64 C63 C62 . . . . 179.9(3) ?
C61 C62 C63 C64 . . . . -0.8(5) ?
F1 C24 C23 C22 . . . . -178.3(3) ?
C25 C24 C23 C22 . . . . 1.9(6) ?
C21 C22 C23 C24 . . . . -1.3(5) ?
Cu O2 C2 C3 . . . . -179.5(2) ?
Cu O2 C2 C1 . . . . 1.3(4) ?
C4 C3 C2 O2 . . . . 177.4(4) ?
C4 C3 C2 C1 . . . . -3.4(6) ?
O1 C1 C2 O2 . . . . -2.1(5) y
C7 C1 C2 O2 . . . . 178.7(3) ?
O1 C1 C2 C3 . . . . 178.7(3) ?
C7 C1 C2 C3 . . . . -0.5(6) ?
