#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312297.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_4312297
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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.5650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0114(5)
_cell_length_b                   14.0099(4)
_cell_length_c                   14.5051(4)
_cell_measurement_reflns_used    ****
_cell_measurement_temperature    456(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.16
_cell_volume                     2982.42(15)
_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      456(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63095
_diffrn_reflns_theta_full        34.01
_diffrn_reflns_theta_max         34.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0328
_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)+(0.0417P)²+1.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                9379
_reflns_number_total             11792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049638ssi20040318_110450.cif
_cod_data_source_block           alfatfab
_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               4312297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.187534(11) 0.403662(11) 0.351234(12) 0.01306(4) Uani 1 1 d . . .
S1 S 0.38181(2) 0.86139(2) 0.42721(2) 0.01418(6) Uani 1 1 d . . .
F1 F -0.08230(9) 0.37600(9) 0.08016(8) 0.0441(3) Uani 1 1 d . . .
F2 F -0.05197(10) 0.27428(8) 0.19855(10) 0.0445(3) Uani 1 1 d . . .
F3 F 0.05598(7) 0.33668(9) 0.16840(9) 0.0413(3) Uani 1 1 d . . .
F4 F 0.45710(6) 0.47714(8) 0.63144(7) 0.0297(2) Uani 1 1 d . . .
F5 F 0.37147(6) 0.35989(7) 0.55286(8) 0.02578(19) Uani 1 1 d . . .
F6 F 0.39470(6) 0.47660(7) 0.46949(7) 0.02436(18) Uani 1 1 d . . .
F7 F 0.19074(7) 0.66283(7) 0.14640(8) 0.0270(2) Uani 1 1 d . . .
F8 F 0.09784(6) 0.54930(7) 0.13997(8) 0.02691(19) Uani 1 1 d . . .
F9 F 0.18089(7) 0.61305(6) 0.28203(7) 0.02369(18) Uani 1 1 d . . .
F10 F 0.20317(7) 0.25350(8) 0.53870(7) 0.02693(19) Uani 1 1 d . . .
F11 F 0.09436(6) 0.22355(7) 0.39560(7) 0.02515(19) Uani 1 1 d . . .
F12 F 0.16785(7) 0.10821(7) 0.49145(8) 0.0286(2) Uani 1 1 d . . .
F13 F 0.33480(9) 0.69324(8) 0.46867(10) 0.0411(3) Uani 1 1 d . . .
F14 F 0.47487(8) 0.70291(8) 0.48791(9) 0.0368(3) Uani 1 1 d . . .
F15 F 0.36876(8) 0.69533(7) 0.33954(8) 0.0325(2) Uani 1 1 d . . .
O1 O 0.28662(8) 0.87767(10) 0.36737(9) 0.0296(3) Uani 1 1 d . . .
O2 O 0.44179(9) 0.88907(8) 0.37952(9) 0.0262(2) Uani 1 1 d . . .
O3 O 0.41176(8) 0.88900(8) 0.53092(8) 0.0225(2) Uani 1 1 d . . .
N1 N 0.05991(7) 0.45168(8) 0.32118(8) 0.01310(18) Uani 1 1 d . . .
N2 N 0.22065(7) 0.48975(8) 0.47599(8) 0.01284(18) Uani 1 1 d . . .
N3 N 0.25225(7) 0.43395(8) 0.25773(8) 0.01252(18) Uani 1 1 d . . .
N4 N 0.24760(7) 0.27468(8) 0.36110(8) 0.01239(18) Uani 1 1 d . . .
C1 C -0.01965(9) 0.43445(10) 0.24515(10) 0.0161(2) Uani 1 1 d . . .
C2 C -0.10105(9) 0.48186(10) 0.23097(11) 0.0199(2) Uani 1 1 d . . .
H2A H -0.1549 0.4674 0.1763 0.024 Uiso 1 1 calc R . .
C3 C -0.09941(9) 0.54999(10) 0.29955(11) 0.0202(3) Uani 1 1 d . . .
H3A H -0.1524 0.5828 0.2916 0.024 Uiso 1 1 calc R . .
C4 C -0.01772(9) 0.57008(9) 0.38167(11) 0.0160(2) Uani 1 1 d . . .
C5 C -0.01207(10) 0.63751(10) 0.45837(11) 0.0200(3) Uani 1 1 d . . .
H5A H -0.0639 0.6713 0.4529 0.024 Uiso 1 1 calc R . .
C6 C 0.06698(10) 0.65284(10) 0.53823(11) 0.0199(3) Uani 1 1 d . . .
H6A H 0.0687 0.6961 0.5876 0.024 Uiso 1 1 calc R . .
C7 C 0.14862(10) 0.60313(9) 0.54791(10) 0.0160(2) Uani 1 1 d . . .
C8 C 0.23181(11) 0.61514(10) 0.63086(11) 0.0204(3) Uani 1 1 d . . .
H8A H 0.2357 0.6560 0.6830 0.024 Uiso 1 1 calc R . .
C9 C 0.30748(10) 0.56618(11) 0.63456(10) 0.0199(3) Uani 1 1 d . . .
H9A H 0.3631 0.5730 0.6891 0.024 Uiso 1 1 calc R . .
C10 C 0.29887(9) 0.50599(9) 0.55449(10) 0.0154(2) Uani 1 1 d . . .
C11 C 0.06068(8) 0.51940(9) 0.38904(9) 0.0127(2) Uani 1 1 d . . .
C12 C 0.14588(8) 0.53774(9) 0.47291(9) 0.0130(2) Uani 1 1 d . . .
C13 C -0.02344(10) 0.35540(11) 0.17242(11) 0.0209(3) Uani 1 1 d . . .
C14 C 0.38098(9) 0.45462(10) 0.55206(10) 0.0187(2) Uani 1 1 d . . .
C15 C 0.25441(9) 0.51200(9) 0.20637(10) 0.0142(2) Uani 1 1 d . . .
C16 C 0.31701(9) 0.52703(10) 0.16281(10) 0.0166(2) Uani 1 1 d . . .
H16A H 0.3164 0.5834 0.1287 0.020 Uiso 1 1 calc R . .
C17 C 0.37956(9) 0.45642(10) 0.17163(10) 0.0163(2) Uani 1 1 d . . .
H17A H 0.4225 0.4649 0.1442 0.020 Uiso 1 1 calc R . .
C18 C 0.37796(9) 0.37121(9) 0.22262(9) 0.0139(2) Uani 1 1 d . . .
C19 C 0.43939(9) 0.29347(10) 0.23222(10) 0.0167(2) Uani 1 1 d . . .
H19A H 0.4823 0.2986 0.2042 0.020 Uiso 1 1 calc R . .
C20 C 0.43532(9) 0.21281(10) 0.28176(10) 0.0165(2) Uani 1 1 d . . .
H20A H 0.4754 0.1630 0.2870 0.020 Uiso 1 1 calc R . .
C21 C 0.37024(9) 0.20287(9) 0.32621(9) 0.0137(2) Uani 1 1 d . . .
C22 C 0.36566(9) 0.12080(9) 0.37964(10) 0.0162(2) Uani 1 1 d . . .
H22A H 0.4050 0.0699 0.3867 0.019 Uiso 1 1 calc R . .
C23 C 0.30213(9) 0.11664(9) 0.42153(10) 0.0156(2) Uani 1 1 d . . .
H23A H 0.2973 0.0627 0.4564 0.019 Uiso 1 1 calc R . .
C24 C 0.24518(9) 0.19524(9) 0.41053(9) 0.0135(2) Uani 1 1 d . . .
C25 C 0.31286(8) 0.36382(9) 0.26485(9) 0.0120(2) Uani 1 1 d . . .
C26 C 0.30945(8) 0.27805(9) 0.31843(9) 0.0119(2) Uani 1 1 d . . .
C27 C 0.18106(10) 0.58466(10) 0.19421(11) 0.0180(2) Uani 1 1 d . . .
C28 C 0.17719(9) 0.19478(10) 0.45890(11) 0.0173(2) Uani 1 1 d . . .
C29 C 0.39065(10) 0.73133(10) 0.43153(11) 0.0207(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N1 136.14(4) . . ?
N4 Cu1 N3 83.13(4) . . ?
N1 Cu1 N3 121.40(4) . . ?
N4 Cu1 N2 120.81(4) . . ?
N1 Cu1 N2 82.99(4) . . ?
N3 Cu1 N2 116.01(4) . . ?
O3 S1 O1 114.73(7) . . ?
O3 S1 O2 114.95(7) . . ?
O1 S1 O2 114.56(8) . . ?
O3 S1 C29 104.11(7) . . ?
O1 S1 C29 103.16(7) . . ?
O2 S1 C29 103.13(7) . . ?
C1 N1 C11 116.96(11) . . ?
C1 N1 Cu1 131.79(9) . . ?
C11 N1 Cu1 111.00(8) . . ?
C10 N2 C12 117.29(11) . . ?
C10 N2 Cu1 132.40(9) . . ?
C12 N2 Cu1 110.31(8) . . ?
C15 N3 C25 117.38(11) . . ?
C15 N3 Cu1 132.24(9) . . ?
C25 N3 Cu1 109.56(8) . . ?
C24 N4 C26 117.13(11) . . ?
C24 N4 Cu1 131.92(9) . . ?
C26 N4 Cu1 110.36(8) . . ?
N1 C1 C2 124.10(13) . . ?
N1 C1 C13 117.91(12) . . ?
C2 C1 C13 117.91(12) . . ?
C3 C2 C1 118.42(13) . . ?
C2 C3 C4 119.81(12) . . ?
C3 C4 C11 117.64(12) . . ?
C3 C4 C5 122.66(12) . . ?
C11 C4 C5 119.68(13) . . ?
C6 C5 C4 121.18(13) . . ?
C5 C6 C7 120.76(13) . . ?
C8 C7 C12 117.76(12) . . ?
C8 C7 C6 122.69(12) . . ?
C12 C7 C6 119.53(13) . . ?
C9 C8 C7 119.57(13) . . ?
C8 C9 C10 118.45(13) . . ?
N2 C10 C9 124.06(13) . . ?
N2 C10 C14 115.33(11) . . ?
C9 C10 C14 120.61(12) . . ?
N1 C11 C4 123.05(12) . . ?
N1 C11 C12 117.73(11) . . ?
C4 C11 C12 119.20(12) . . ?
N2 C12 C7 122.78(12) . . ?
N2 C12 C11 117.62(11) . . ?
C7 C12 C11 119.60(11) . . ?
F3 C13 F1 107.88(14) . . ?
F3 C13 F2 106.73(14) . . ?
F1 C13 F2 106.64(13) . . ?
F3 C13 C1 113.86(12) . . ?
F1 C13 C1 111.03(13) . . ?
F2 C13 C1 110.35(12) . . ?
F5 C14 F6 107.25(12) . . ?
F5 C14 F4 107.13(11) . . ?
F6 C14 F4 107.29(11) . . ?
F5 C14 C10 111.68(11) . . ?
F6 C14 C10 111.54(11) . . ?
F4 C14 C10 111.68(12) . . ?
N3 C15 C16 124.08(12) . . ?
N3 C15 C27 115.21(11) . . ?
C16 C15 C27 120.68(11) . . ?
C17 C16 C15 118.43(12) . . ?
C16 C17 C18 119.48(12) . . ?
C25 C18 C17 117.54(12) . . ?
C25 C18 C19 119.95(12) . . ?
C17 C18 C19 122.51(12) . . ?
C20 C19 C18 120.51(12) . . ?
C19 C20 C21 121.12(12) . . ?
C22 C21 C26 118.01(11) . . ?
C22 C21 C20 122.33(12) . . ?
C26 C21 C20 119.64(11) . . ?
C23 C22 C21 119.21(12) . . ?
C22 C23 C24 118.62(12) . . ?
N4 C24 C23 124.15(11) . . ?
N4 C24 C28 115.73(11) . . ?
C23 C24 C28 120.09(11) . . ?
N3 C25 C18 123.05(11) . . ?
N3 C25 C26 117.65(11) . . ?
C18 C25 C26 119.30(11) . . ?
N4 C26 C21 122.86(11) . . ?
N4 C26 C25 117.66(11) . . ?
C21 C26 C25 119.47(11) . . ?
F9 C27 F7 107.19(11) . . ?
F9 C27 F8 106.80(12) . . ?
F7 C27 F8 106.97(11) . . ?
F9 C27 C15 112.79(11) . . ?
F7 C27 C15 111.49(11) . . ?
F8 C27 C15 111.28(11) . . ?
F12 C28 F11 107.26(11) . . ?
F12 C28 F10 106.99(11) . . ?
F11 C28 F10 106.70(11) . . ?
F12 C28 C24 111.85(11) . . ?
F11 C28 C24 112.34(11) . . ?
F10 C28 C24 111.39(11) . . ?
F13 C29 F14 108.22(13) . . ?
F13 C29 F15 107.67(13) . . ?
F14 C29 F15 107.35(12) . . ?
F13 C29 S1 111.08(11) . . ?
F14 C29 S1 111.46(10) . . ?
F15 C29 S1 110.89(10) . . ?
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 2.0250(11) . ?
Cu1 N1 2.0263(11) . ?
Cu1 N3 2.0535(11) . ?
Cu1 N2 2.0599(11) . ?
S1 O3 1.4373(11) . ?
S1 O1 1.4390(12) . ?
S1 O2 1.4429(11) . ?
S1 C29 1.8267(15) . ?
F1 C13 1.3244(17) . ?
F2 C13 1.3350(19) . ?
F3 C13 1.3223(18) . ?
F4 C14 1.3375(15) . ?
F5 C14 1.3365(17) . ?
F6 C14 1.3371(17) . ?
F7 C27 1.3379(16) . ?
F8 C27 1.3422(17) . ?
F9 C27 1.3354(17) . ?
F10 C28 1.3434(17) . ?
F11 C28 1.3382(16) . ?
F12 C28 1.3314(15) . ?
F13 C29 1.3267(18) . ?
F14 C29 1.3282(18) . ?
F15 C29 1.3355(17) . ?
N1 C1 1.3319(16) . ?
N1 C11 1.3636(16) . ?
N2 C10 1.3329(16) . ?
N2 C12 1.3580(16) . ?
N3 C15 1.3313(16) . ?
N3 C25 1.3557(16) . ?
N4 C24 1.3329(16) . ?
N4 C26 1.3624(15) . ?
C1 C2 1.4028(19) . ?
C1 C13 1.514(2) . ?
C2 C3 1.371(2) . ?
C3 C4 1.401(2) . ?
C4 C11 1.4086(17) . ?
C4 C5 1.435(2) . ?
C5 C6 1.348(2) . ?
C6 C7 1.438(2) . ?
C7 C8 1.403(2) . ?
C7 C12 1.4095(17) . ?
C8 C9 1.374(2) . ?
C9 C10 1.3969(19) . ?
C10 C14 1.5115(19) . ?
C11 C12 1.4423(18) . ?
C15 C16 1.3982(18) . ?
C15 C27 1.5104(19) . ?
C16 C17 1.3767(19) . ?
C17 C18 1.4099(18) . ?
C18 C25 1.4081(17) . ?
C18 C19 1.4365(19) . ?
C19 C20 1.3546(19) . ?
C20 C21 1.4347(18) . ?
C21 C22 1.4049(18) . ?
C21 C26 1.4078(17) . ?
C22 C23 1.3790(19) . ?
C23 C24 1.3975(18) . ?
C24 C28 1.5126(18) . ?
C25 C26 1.4439(17) . ?
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 -52.61(14) . . . . ?
N3 Cu1 N1 C1 63.04(13) . . . . ?
N2 Cu1 N1 C1 179.31(12) . . . . ?
N4 Cu1 N1 C11 133.40(8) . . . . ?
N3 Cu1 N1 C11 -110.95(9) . . . . ?
N2 Cu1 N1 C11 5.32(8) . . . . ?
N4 Cu1 N2 C10 36.33(13) . . . . ?
N1 Cu1 N2 C10 176.90(12) . . . . ?
N3 Cu1 N2 C10 -61.49(13) . . . . ?
N4 Cu1 N2 C12 -144.27(8) . . . . ?
N1 Cu1 N2 C12 -3.69(8) . . . . ?
N3 Cu1 N2 C12 117.92(8) . . . . ?
N4 Cu1 N3 C15 179.64(12) . . . . ?
N1 Cu1 N3 C15 38.63(13) . . . . ?
N2 Cu1 N3 C15 -59.35(13) . . . . ?
N4 Cu1 N3 C25 -11.30(8) . . . . ?
N1 Cu1 N3 C25 -152.31(8) . . . . ?
N2 Cu1 N3 C25 109.71(8) . . . . ?
N1 Cu1 N4 C24 -49.85(14) . . . . ?
N3 Cu1 N4 C24 -179.05(12) . . . . ?
N2 Cu1 N4 C24 64.69(13) . . . . ?
N1 Cu1 N4 C26 139.45(8) . . . . ?
N3 Cu1 N4 C26 10.25(8) . . . . ?
N2 Cu1 N4 C26 -106.01(9) . . . . ?
C11 N1 C1 C2 0.50(19) . . . . ?
Cu1 N1 C1 C2 -173.20(10) . . . . ?
C11 N1 C1 C13 -176.34(12) . . . . ?
Cu1 N1 C1 C13 9.95(19) . . . . ?
N1 C1 C2 C3 -0.4(2) . . . . ?
C13 C1 C2 C3 176.49(13) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C11 1.0(2) . . . . ?
C2 C3 C4 C5 -177.29(13) . . . . ?
C3 C4 C5 C6 177.72(13) . . . . ?
C11 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 C8 -178.43(13) . . . . ?
C5 C6 C7 C12 0.1(2) . . . . ?
C12 C7 C8 C9 2.3(2) . . . . ?
C6 C7 C8 C9 -179.18(13) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C12 N2 C10 C9 2.41(19) . . . . ?
Cu1 N2 C10 C9 -178.22(10) . . . . ?
C12 N2 C10 C14 -177.17(11) . . . . ?
Cu1 N2 C10 C14 2.21(18) . . . . ?
C8 C9 C10 N2 -2.9(2) . . . . ?
C8 C9 C10 C14 176.68(13) . . . . ?
C1 N1 C11 C4 0.15(18) . . . . ?
Cu1 N1 C11 C4 175.13(10) . . . . ?
C1 N1 C11 C12 178.86(11) . . . . ?
Cu1 N1 C11 C12 -6.16(13) . . . . ?
C3 C4 C11 N1 -0.91(19) . . . . ?
C5 C4 C11 N1 177.48(12) . . . . ?
C3 C4 C11 C12 -179.61(12) . . . . ?
C5 C4 C11 C12 -1.22(18) . . . . ?
C10 N2 C12 C7 0.53(18) . . . . ?
Cu1 N2 C12 C7 -178.98(10) . . . . ?
C10 N2 C12 C11 -179.02(11) . . . . ?
Cu1 N2 C12 C11 1.47(13) . . . . ?
C8 C7 C12 N2 -2.83(19) . . . . ?
C6 C7 C12 N2 178.59(12) . . . . ?
C8 C7 C12 C11 176.71(12) . . . . ?
C6 C7 C12 C11 -1.87(18) . . . . ?
N1 C11 C12 N2 3.22(17) . . . . ?
C4 C11 C12 N2 -178.02(11) . . . . ?
N1 C11 C12 C7 -176.34(11) . . . . ?
C4 C11 C12 C7 2.42(18) . . . . ?
N1 C1 C13 F3 -24.52(19) . . . . ?
C2 C1 C13 F3 158.43(14) . . . . ?
N1 C1 C13 F1 -146.51(14) . . . . ?
C2 C1 C13 F1 36.45(19) . . . . ?
N1 C1 C13 F2 95.47(15) . . . . ?
C2 C1 C13 F2 -81.58(17) . . . . ?
N2 C10 C14 F5 -62.21(15) . . . . ?
C9 C10 C14 F5 118.19(14) . . . . ?
N2 C10 C14 F6 57.79(16) . . . . ?
C9 C10 C14 F6 -121.80(14) . . . . ?
N2 C10 C14 F4 177.84(11) . . . . ?
C9 C10 C14 F4 -1.75(18) . . . . ?
C25 N3 C15 C16 -2.31(19) . . . . ?
Cu1 N3 C15 C16 166.07(10) . . . . ?
C25 N3 C15 C27 175.66(11) . . . . ?
Cu1 N3 C15 C27 -15.96(18) . . . . ?
N3 C15 C16 C17 1.2(2) . . . . ?
C27 C15 C16 C17 -176.66(12) . . . . ?
C15 C16 C17 C18 0.88(19) . . . . ?
C16 C17 C18 C25 -1.68(18) . . . . ?
C16 C17 C18 C19 178.18(12) . . . . ?
C25 C18 C19 C20 -0.04(19) . . . . ?
C17 C18 C19 C20 -179.90(13) . . . . ?
C18 C19 C20 C21 -0.3(2) . . . . ?
C19 C20 C21 C22 -178.76(13) . . . . ?
C19 C20 C21 C26 0.0(2) . . . . ?
C26 C21 C22 C23 0.39(19) . . . . ?
C20 C21 C22 C23 179.16(13) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C26 N4 C24 C23 0.49(19) . . . . ?
Cu1 N4 C24 C23 -169.71(10) . . . . ?
C26 N4 C24 C28 178.71(11) . . . . ?
Cu1 N4 C24 C28 8.50(18) . . . . ?
C22 C23 C24 N4 0.5(2) . . . . ?
C22 C23 C24 C28 -177.62(12) . . . . ?
C15 N3 C25 C18 1.38(18) . . . . ?
Cu1 N3 C25 C18 -169.51(10) . . . . ?
C15 N3 C25 C26 -178.57(11) . . . . ?
Cu1 N3 C25 C26 10.53(13) . . . . ?
C17 C18 C25 N3 0.57(18) . . . . ?
C19 C18 C25 N3 -179.30(12) . . . . ?
C17 C18 C25 C26 -179.48(11) . . . . ?
C19 C18 C25 C26 0.65(18) . . . . ?
C24 N4 C26 C21 -1.08(18) . . . . ?
Cu1 N4 C26 C21 171.16(10) . . . . ?
C24 N4 C26 C25 -179.88(11) . . . . ?
Cu1 N4 C26 C25 -7.64(13) . . . . ?
C22 C21 C26 N4 0.66(19) . . . . ?
C20 C21 C26 N4 -178.14(12) . . . . ?
C22 C21 C26 C25 179.43(12) . . . . ?
C20 C21 C26 C25 0.63(18) . . . . ?
N3 C25 C26 N4 -2.15(17) . . . . ?
C18 C25 C26 N4 177.89(11) . . . . ?
N3 C25 C26 C21 179.01(11) . . . . ?
C18 C25 C26 C21 -0.95(18) . . . . ?
N3 C15 C27 F9 56.16(16) . . . . ?
C16 C15 C27 F9 -125.80(13) . . . . ?
N3 C15 C27 F7 176.81(11) . . . . ?
C16 C15 C27 F7 -5.15(18) . . . . ?
N3 C15 C27 F8 -63.85(15) . . . . ?
C16 C15 C27 F8 114.20(14) . . . . ?
N4 C24 C28 F12 169.23(12) . . . . ?
C23 C24 C28 F12 -12.48(18) . . . . ?
N4 C24 C28 F11 48.54(16) . . . . ?
C23 C24 C28 F11 -133.17(13) . . . . ?
N4 C24 C28 F10 -71.10(15) . . . . ?
C23 C24 C28 F10 107.20(14) . . . . ?
O3 S1 C29 F13 63.25(12) . . . . ?
O1 S1 C29 F13 -56.87(13) . . . . ?
O2 S1 C29 F13 -176.40(11) . . . . ?
O3 S1 C29 F14 -57.52(12) . . . . ?
O1 S1 C29 F14 -177.64(11) . . . . ?
O2 S1 C29 F14 62.84(12) . . . . ?
O3 S1 C29 F15 -177.06(10) . . . . ?
O1 S1 C29 F15 62.82(12) . . . . ?
O2 S1 C29 F15 -56.71(12) . . . . ?
