#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312298.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_4312298
loop_
_publ_author_name
'Andrey Yu. Kovalevsky'
'Milan Gembicky'
'Philip Coppens'
_publ_section_title
;
 Cu(I)(2,9-Bis(trifluoromethyl)-1,10-phenanthroline)2+ Complexes:
 Correlation between Solid-State Structure and Photoluminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8282
_journal_page_last               8289
_journal_paper_doi               10.1021/ic049638s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C29 H12 Cu F15 N4 O3 S'
_chemical_formula_weight         845.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.0590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.3275(12)
_cell_length_b                   8.8882(4)
_cell_length_c                   26.6805(11)
_cell_measurement_reflns_used    ****
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.43
_cell_volume                     5958.2(4)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39816
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+12.8907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                4952
_reflns_number_total             5852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049638ssi20040318_110503.cif
_cod_data_source_block           cutfbabs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4312298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.098710(10) 0.98481(3) 0.416400(12) 0.01710(9) Uani 1 1 d . . .
S1 S 0.17215(2) 0.44519(8) 0.19288(3) 0.02994(15) Uani 1 1 d . . .
F1 F 0.21953(6) 0.9252(2) 0.49857(7) 0.0409(4) Uani 1 1 d . . .
F2 F 0.18800(6) 0.7149(2) 0.50370(9) 0.0488(5) Uani 1 1 d . . .
F3 F 0.26010(6) 0.80194(19) 0.58162(7) 0.0368(4) Uani 1 1 d . . .
F4 F -0.05795(6) 1.23516(19) 0.27153(7) 0.0374(4) Uani 1 1 d . . .
F5 F -0.02541(7) 1.01204(17) 0.28846(7) 0.0392(4) Uani 1 1 d . . .
F6 F 0.02557(5) 1.20349(18) 0.31174(6) 0.0301(3) Uani 1 1 d . . .
F7 F 0.19323(8) 1.2658(2) 0.50086(7) 0.0527(5) Uani 1 1 d . . .
F8 F 0.17623(9) 1.46298(19) 0.44655(10) 0.0555(5) Uani 1 1 d . . .
F9 F 0.11320(6) 1.32958(19) 0.43455(8) 0.0419(4) Uani 1 1 d . . .
F10 F 0.01691(6) 0.51407(16) 0.35736(7) 0.0330(3) Uani 1 1 d . . .
F11 F 0.06891(6) 0.65581(17) 0.43396(6) 0.0304(3) Uani 1 1 d . . .
F12 F -0.00123(6) 0.74786(17) 0.35488(7) 0.0291(3) Uani 1 1 d . . .
F13 F 0.12512(7) 0.4525(3) 0.07495(8) 0.0537(5) Uani 1 1 d . . .
F14 F 0.17772(8) 0.6390(2) 0.12226(11) 0.0582(5) Uani 1 1 d . . .
F15 F 0.20929(7) 0.4231(2) 0.12444(8) 0.0431(4) Uani 1 1 d . . .
O1 O 0.22192(9) 0.5067(3) 0.24113(10) 0.0544(6) Uani 1 1 d . . .
O2 O 0.16830(8) 0.2840(2) 0.19083(9) 0.0393(5) Uani 1 1 d . . .
O3 O 0.12510(8) 0.5212(2) 0.18121(10) 0.0393(5) Uani 1 1 d . . .
N1 N 0.13239(7) 0.9716(2) 0.50761(8) 0.0174(4) Uani 1 1 d . . .
N2 N 0.03940(7) 1.0919(2) 0.41717(8) 0.0188(4) Uani 1 1 d . . .
N3 N 0.14090(7) 1.0950(2) 0.38735(8) 0.0177(4) Uani 1 1 d . . .
N4 N 0.09315(7) 0.8218(2) 0.36012(8) 0.0160(4) Uani 1 1 d . . .
C1 C 0.17951(9) 0.9191(3) 0.55307(10) 0.0199(5) Uani 1 1 d . . .
C2 C 0.19853(10) 0.9338(3) 0.61387(11) 0.0266(5) Uani 1 1 d . . .
H2A H 0.2326 0.8960 0.6445 0.032 Uiso 1 1 calc R . .
C3 C 0.16720(11) 1.0038(3) 0.62879(11) 0.0310(6) Uani 1 1 d . . .
H3A H 0.1793 1.0146 0.6700 0.037 Uiso 1 1 calc R . .
C4 C 0.11746(11) 1.0591(3) 0.58328(11) 0.0268(5) Uani 1 1 d . . .
C5 C 0.08237(12) 1.1351(3) 0.59512(13) 0.0386(7) Uani 1 1 d . . .
H5A H 0.0924 1.1451 0.6357 0.046 Uiso 1 1 calc R . .
C6 C 0.03564(13) 1.1924(4) 0.54985(14) 0.0425(7) Uani 1 1 d . . .
H6A H 0.0133 1.2423 0.5590 0.051 Uiso 1 1 calc R . .
C7 C 0.01896(11) 1.1794(3) 0.48815(13) 0.0335(6) Uani 1 1 d . . .
C8 C -0.02878(12) 1.2406(4) 0.43978(14) 0.0420(7) Uani 1 1 d . . .
H8A H -0.0525 1.2893 0.4471 0.050 Uiso 1 1 calc R . .
C9 C -0.04133(10) 1.2304(3) 0.38209(13) 0.0352(6) Uani 1 1 d . . .
H9A H -0.0733 1.2729 0.3490 0.042 Uiso 1 1 calc R . .
C10 C -0.00568(9) 1.1556(3) 0.37323(11) 0.0242(5) Uani 1 1 d . . .
C11 C 0.10174(9) 1.0416(3) 0.52279(10) 0.0197(5) Uani 1 1 d . . .
C12 C 0.05167(9) 1.1041(3) 0.47427(11) 0.0216(5) Uani 1 1 d . . .
C13 C 0.21170(9) 0.8392(3) 0.53397(11) 0.0260(5) Uani 1 1 d . . .
C14 C -0.01609(9) 1.1506(3) 0.31136(11) 0.0252(5) Uani 1 1 d . . .
C15 C 0.16349(9) 1.2298(3) 0.39944(11) 0.0222(5) Uani 1 1 d . . .
C16 C 0.18949(9) 1.2859(3) 0.37332(11) 0.0271(5) Uani 1 1 d . . .
H16A H 0.2043 1.3842 0.3828 0.033 Uiso 1 1 calc R . .
C17 C 0.19309(9) 1.1970(3) 0.33405(11) 0.0275(5) Uani 1 1 d . . .
H17A H 0.2105 1.2326 0.3158 0.033 Uiso 1 1 calc R . .
C18 C 0.17089(9) 1.0526(3) 0.32101(10) 0.0222(5) Uani 1 1 d . . .
C19 C 0.17449(10) 0.9504(3) 0.28162(11) 0.0275(5) Uani 1 1 d . . .
H19A H 0.1926 0.9810 0.2636 0.033 Uiso 1 1 calc R . .
C20 C 0.15269(9) 0.8126(3) 0.26990(10) 0.0262(5) Uani 1 1 d . . .
H20A H 0.1562 0.7464 0.2444 0.031 Uiso 1 1 calc R . .
C21 C 0.12394(9) 0.7636(3) 0.29551(10) 0.0204(5) Uani 1 1 d . . .
C22 C 0.09945(9) 0.6221(3) 0.28298(10) 0.0235(5) Uani 1 1 d . . .
H22A H 0.1016 0.5536 0.2571 0.028 Uiso 1 1 calc R . .
C23 C 0.07224(9) 0.5835(3) 0.30851(11) 0.0232(5) Uani 1 1 d . . .
H23A H 0.0554 0.4882 0.3006 0.028 Uiso 1 1 calc R . .
C24 C 0.06994(9) 0.6872(3) 0.34628(10) 0.0182(4) Uani 1 1 d . . .
C25 C 0.14451(8) 1.0064(3) 0.34818(9) 0.0176(4) Uani 1 1 d . . .
C26 C 0.11997(8) 0.8599(3) 0.33457(9) 0.0169(4) Uani 1 1 d . . .
C27 C 0.16149(10) 1.3222(3) 0.44563(12) 0.0280(5) Uani 1 1 d . . .
C28 C 0.03886(9) 0.6510(3) 0.37351(10) 0.0219(5) Uani 1 1 d . . .
C29 C 0.17075(11) 0.4921(3) 0.12517(13) 0.0329(6) 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
N4 Cu1 N2 129.20(7) . . ?
N4 Cu1 N1 128.25(7) . . ?
N2 Cu1 N1 82.59(7) . . ?
N4 Cu1 N3 82.74(7) . . ?
N2 Cu1 N3 120.90(8) . . ?
N1 Cu1 N3 117.99(7) . . ?
O1 S1 O2 115.89(15) . . ?
O1 S1 O3 115.49(13) . . ?
O2 S1 O3 114.12(12) . . ?
O1 S1 C29 103.28(14) . . ?
O2 S1 C29 103.49(12) . . ?
O3 S1 C29 101.90(13) . . ?
C1 N1 C11 116.90(19) . . ?
C1 N1 Cu1 131.76(15) . . ?
C11 N1 Cu1 111.06(15) . . ?
C10 N2 C12 117.2(2) . . ?
C10 N2 Cu1 131.67(16) . . ?
C12 N2 Cu1 111.05(15) . . ?
C15 N3 C25 117.15(19) . . ?
C15 N3 Cu1 132.66(16) . . ?
C25 N3 Cu1 110.18(14) . . ?
C24 N4 C26 117.04(18) . . ?
C24 N4 Cu1 131.34(15) . . ?
C26 N4 Cu1 111.58(14) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 C13 115.01(19) . . ?
C2 C1 C13 121.0(2) . . ?
C3 C2 C1 118.7(2) . . ?
C2 C3 C4 119.8(2) . . ?
C3 C4 C11 117.7(2) . . ?
C3 C4 C5 123.2(2) . . ?
C11 C4 C5 119.0(2) . . ?
C6 C5 C4 121.2(2) . . ?
C5 C6 C7 121.2(2) . . ?
C8 C7 C12 117.3(2) . . ?
C8 C7 C6 123.1(2) . . ?
C12 C7 C6 119.6(3) . . ?
C9 C8 C7 120.3(2) . . ?
C8 C9 C10 117.9(2) . . ?
N2 C10 C9 124.3(2) . . ?
N2 C10 C14 115.9(2) . . ?
C9 C10 C14 119.7(2) . . ?
N1 C11 C4 122.9(2) . . ?
N1 C11 C12 117.5(2) . . ?
C4 C11 C12 119.6(2) . . ?
N2 C12 C7 122.9(2) . . ?
N2 C12 C11 117.75(19) . . ?
C7 C12 C11 119.3(2) . . ?
F2 C13 F1 107.3(2) . . ?
F2 C13 F3 107.8(2) . . ?
F1 C13 F3 106.2(2) . . ?
F2 C13 C1 111.5(2) . . ?
F1 C13 C1 112.0(2) . . ?
F3 C13 C1 111.6(2) . . ?
F5 C14 F4 106.94(19) . . ?
F5 C14 F6 106.5(2) . . ?
F4 C14 F6 106.21(19) . . ?
F5 C14 C10 113.1(2) . . ?
F4 C14 C10 112.3(2) . . ?
F6 C14 C10 111.39(19) . . ?
N3 C15 C16 123.9(2) . . ?
N3 C15 C27 116.0(2) . . ?
C16 C15 C27 120.1(2) . . ?
C17 C16 C15 118.9(2) . . ?
C16 C17 C18 119.2(2) . . ?
C17 C18 C25 118.2(2) . . ?
C17 C18 C19 122.5(2) . . ?
C25 C18 C19 119.3(2) . . ?
C20 C19 C18 121.1(2) . . ?
C19 C20 C21 120.9(2) . . ?
C22 C21 C26 118.0(2) . . ?
C22 C21 C20 122.5(2) . . ?
C26 C21 C20 119.5(2) . . ?
C23 C22 C21 119.4(2) . . ?
C22 C23 C24 118.6(2) . . ?
N4 C24 C23 124.2(2) . . ?
N4 C24 C28 115.63(19) . . ?
C23 C24 C28 120.2(2) . . ?
N3 C25 C18 122.7(2) . . ?
N3 C25 C26 117.65(19) . . ?
C18 C25 C26 119.7(2) . . ?
N4 C26 C21 122.9(2) . . ?
N4 C26 C25 117.78(19) . . ?
C21 C26 C25 119.4(2) . . ?
F9 C27 F8 106.1(2) . . ?
F9 C27 F7 106.9(2) . . ?
F8 C27 F7 108.0(2) . . ?
F9 C27 C15 112.9(2) . . ?
F8 C27 C15 111.2(2) . . ?
F7 C27 C15 111.4(2) . . ?
F11 C28 F12 106.96(18) . . ?
F11 C28 F10 107.31(19) . . ?
F12 C28 F10 106.33(19) . . ?
F11 C28 C24 112.68(19) . . ?
F12 C28 C24 111.48(19) . . ?
F10 C28 C24 111.72(19) . . ?
F13 C29 F15 106.9(2) . . ?
F13 C29 F14 108.1(3) . . ?
F15 C29 F14 106.4(2) . . ?
F13 C29 S1 111.77(18) . . ?
F15 C29 S1 112.0(2) . . ?
F14 C29 S1 111.4(2) . . ?
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 N4 2.0245(18) . ?
Cu1 N2 2.0455(18) . ?
Cu1 N1 2.0481(19) . ?
Cu1 N3 2.0758(19) . ?
S1 O1 1.435(2) . ?
S1 O2 1.436(2) . ?
S1 O3 1.447(2) . ?
S1 C29 1.831(3) . ?
F1 C13 1.335(3) . ?
F2 C13 1.319(3) . ?
F3 C13 1.338(3) . ?
F4 C14 1.340(3) . ?
F5 C14 1.333(3) . ?
F6 C14 1.343(3) . ?
F7 C27 1.327(3) . ?
F8 C27 1.325(3) . ?
F9 C27 1.324(3) . ?
F10 C28 1.338(3) . ?
F11 C28 1.337(3) . ?
F12 C28 1.337(3) . ?
F13 C29 1.326(3) . ?
F14 C29 1.332(3) . ?
F15 C29 1.330(3) . ?
N1 C1 1.338(3) . ?
N1 C11 1.356(3) . ?
N2 C10 1.330(3) . ?
N2 C12 1.355(3) . ?
N3 C15 1.327(3) . ?
N3 C25 1.361(3) . ?
N4 C24 1.331(3) . ?
N4 C26 1.365(3) . ?
C1 C2 1.391(3) . ?
C1 C13 1.508(3) . ?
C2 C3 1.368(4) . ?
C3 C4 1.393(4) . ?
C4 C11 1.412(3) . ?
C4 C5 1.437(4) . ?
C5 C6 1.345(4) . ?
C6 C7 1.430(4) . ?
C7 C8 1.402(4) . ?
C7 C12 1.407(3) . ?
C8 C9 1.366(4) . ?
C9 C10 1.398(3) . ?
C10 C14 1.498(3) . ?
C11 C12 1.445(3) . ?
C15 C16 1.404(3) . ?
C15 C27 1.510(3) . ?
C16 C17 1.365(4) . ?
C17 C18 1.400(4) . ?
C18 C25 1.408(3) . ?
C18 C19 1.438(3) . ?
C19 C20 1.343(4) . ?
C20 C21 1.443(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.396(3) . ?
C24 C28 1.512(3) . ?
C25 C26 1.442(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C1 48.7(2) . . . . ?
N2 Cu1 N1 C1 -176.1(2) . . . . ?
N3 Cu1 N1 C1 -55.0(2) . . . . ?
N4 Cu1 N1 C11 -137.65(14) . . . . ?
N2 Cu1 N1 C11 -2.50(15) . . . . ?
N3 Cu1 N1 C11 118.66(15) . . . . ?
N4 Cu1 N2 C10 -48.0(2) . . . . ?
N1 Cu1 N2 C10 177.6(2) . . . . ?
N3 Cu1 N2 C10 59.3(2) . . . . ?
N4 Cu1 N2 C12 136.03(15) . . . . ?
N1 Cu1 N2 C12 1.64(15) . . . . ?
N3 Cu1 N2 C12 -116.63(15) . . . . ?
N4 Cu1 N3 C15 178.4(2) . . . . ?
N2 Cu1 N3 C15 46.6(2) . . . . ?
N1 Cu1 N3 C15 -51.9(2) . . . . ?
N4 Cu1 N3 C25 -1.21(14) . . . . ?
N2 Cu1 N3 C25 -132.99(14) . . . . ?
N1 Cu1 N3 C25 128.51(14) . . . . ?
N2 Cu1 N4 C24 -55.7(2) . . . . ?
N1 Cu1 N4 C24 59.8(2) . . . . ?
N3 Cu1 N4 C24 179.9(2) . . . . ?
N2 Cu1 N4 C26 126.73(14) . . . . ?
N1 Cu1 N4 C26 -117.75(15) . . . . ?
N3 Cu1 N4 C26 2.38(14) . . . . ?
C11 N1 C1 C2 -0.7(3) . . . . ?
Cu1 N1 C1 C2 172.62(18) . . . . ?
C11 N1 C1 C13 178.8(2) . . . . ?
Cu1 N1 C1 C13 -7.9(3) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C13 C1 C2 C3 -178.3(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C11 -0.8(4) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
C3 C4 C5 C6 177.1(3) . . . . ?
C11 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
C5 C6 C7 C12 0.7(5) . . . . ?
C12 C7 C8 C9 -2.1(4) . . . . ?
C6 C7 C8 C9 177.0(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C12 N2 C10 C9 -1.5(4) . . . . ?
Cu1 N2 C10 C9 -177.3(2) . . . . ?
C12 N2 C10 C14 175.4(2) . . . . ?
Cu1 N2 C10 C14 -0.3(3) . . . . ?
C8 C9 C10 N2 0.9(4) . . . . ?
C8 C9 C10 C14 -176.0(3) . . . . ?
C1 N1 C11 C4 -0.5(3) . . . . ?
Cu1 N1 C11 C4 -175.19(19) . . . . ?
C1 N1 C11 C12 177.6(2) . . . . ?
Cu1 N1 C11 C12 3.0(2) . . . . ?
C3 C4 C11 N1 1.3(4) . . . . ?
C5 C4 C11 N1 180.0(2) . . . . ?
C3 C4 C11 C12 -176.8(2) . . . . ?
C5 C4 C11 C12 1.9(4) . . . . ?
C10 N2 C12 C7 0.3(3) . . . . ?
Cu1 N2 C12 C7 176.9(2) . . . . ?
C10 N2 C12 C11 -177.1(2) . . . . ?
Cu1 N2 C12 C11 -0.6(3) . . . . ?
C8 C7 C12 N2 1.5(4) . . . . ?
C6 C7 C12 N2 -177.7(3) . . . . ?
C8 C7 C12 C11 178.9(2) . . . . ?
C6 C7 C12 C11 -0.3(4) . . . . ?
N1 C11 C12 N2 -1.7(3) . . . . ?
C4 C11 C12 N2 176.5(2) . . . . ?
N1 C11 C12 C7 -179.2(2) . . . . ?
C4 C11 C12 C7 -1.0(3) . . . . ?
N1 C1 C13 F2 -64.9(3) . . . . ?
C2 C1 C13 F2 114.6(3) . . . . ?
N1 C1 C13 F1 55.4(3) . . . . ?
C2 C1 C13 F1 -125.0(2) . . . . ?
N1 C1 C13 F3 174.4(2) . . . . ?
C2 C1 C13 F3 -6.1(3) . . . . ?
N2 C10 C14 F5 67.9(3) . . . . ?
C9 C10 C14 F5 -115.0(3) . . . . ?
N2 C10 C14 F4 -171.0(2) . . . . ?
C9 C10 C14 F4 6.1(3) . . . . ?
N2 C10 C14 F6 -52.0(3) . . . . ?
C9 C10 C14 F6 125.1(2) . . . . ?
C25 N3 C15 C16 1.4(3) . . . . ?
Cu1 N3 C15 C16 -178.20(17) . . . . ?
C25 N3 C15 C27 -176.75(19) . . . . ?
Cu1 N3 C15 C27 3.6(3) . . . . ?
N3 C15 C16 C17 -1.4(4) . . . . ?
C27 C15 C16 C17 176.7(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C25 1.5(3) . . . . ?
C16 C17 C18 C19 -178.0(2) . . . . ?
C17 C18 C19 C20 -179.9(2) . . . . ?
C25 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C20 C21 C22 178.2(2) . . . . ?
C19 C20 C21 C26 -1.8(3) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C20 C21 C22 C23 -179.4(2) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C26 N4 C24 C23 1.1(3) . . . . ?
Cu1 N4 C24 C23 -176.33(17) . . . . ?
C26 N4 C24 C28 -177.81(18) . . . . ?
Cu1 N4 C24 C28 4.7(3) . . . . ?
C22 C23 C24 N4 -1.0(3) . . . . ?
C22 C23 C24 C28 177.9(2) . . . . ?
C15 N3 C25 C18 0.1(3) . . . . ?
Cu1 N3 C25 C18 179.80(17) . . . . ?
C15 N3 C25 C26 -179.84(19) . . . . ?
Cu1 N3 C25 C26 -0.1(2) . . . . ?
C17 C18 C25 N3 -1.5(3) . . . . ?
C19 C18 C25 N3 178.0(2) . . . . ?
C17 C18 C25 C26 178.4(2) . . . . ?
C19 C18 C25 C26 -2.1(3) . . . . ?
C24 N4 C26 C21 -0.4(3) . . . . ?
Cu1 N4 C26 C21 177.58(17) . . . . ?
C24 N4 C26 C25 178.86(19) . . . . ?
Cu1 N4 C26 C25 -3.2(2) . . . . ?
C22 C21 C26 N4 -0.5(3) . . . . ?
C20 C21 C26 N4 179.5(2) . . . . ?
C22 C21 C26 C25 -179.7(2) . . . . ?
C20 C21 C26 C25 0.3(3) . . . . ?
N3 C25 C26 N4 2.3(3) . . . . ?
C18 C25 C26 N4 -177.65(19) . . . . ?
N3 C25 C26 C21 -178.45(19) . . . . ?
C18 C25 C26 C21 1.6(3) . . . . ?
N3 C15 C27 F9 -49.6(3) . . . . ?
C16 C15 C27 F9 132.1(2) . . . . ?
N3 C15 C27 F8 -168.7(2) . . . . ?
C16 C15 C27 F8 13.0(3) . . . . ?
N3 C15 C27 F7 70.7(3) . . . . ?
C16 C15 C27 F7 -107.5(3) . . . . ?
N4 C24 C28 F11 -59.1(3) . . . . ?
C23 C24 C28 F11 121.9(2) . . . . ?
N4 C24 C28 F12 61.2(3) . . . . ?
C23 C24 C28 F12 -117.8(2) . . . . ?
N4 C24 C28 F10 -179.99(19) . . . . ?
C23 C24 C28 F10 1.0(3) . . . . ?
O1 S1 C29 F13 -175.6(2) . . . . ?
O2 S1 C29 F13 63.2(2) . . . . ?
O3 S1 C29 F13 -55.4(2) . . . . ?
O1 S1 C29 F15 64.5(2) . . . . ?
O2 S1 C29 F15 -56.7(2) . . . . ?
O3 S1 C29 F15 -175.39(18) . . . . ?
O1 S1 C29 F14 -54.5(2) . . . . ?
O2 S1 C29 F14 -175.69(19) . . . . ?
O3 S1 C29 F14 65.6(2) . . . . ?
