#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312794.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_4312794
loop_
_publ_author_name
'Andrey Yu. Kovalevsky'
'Milan Gembicky'
'Irina V. Novozhilova'
'Philip Coppens'
_publ_section_title
;
 Solid-State Structure Dependence of the Molecular Distortion and
 Spectroscopic Properties of the Cu(I)
 Bis(2,9-dimethyl-1,10-phenanthroline) Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8794
_journal_page_last               8802
_journal_paper_doi               10.1021/ic0348805
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C28 H24 B Cu F4 N4'
_chemical_formula_weight         566.86
_chemical_melting_point          ?
_chemical_name_common            '[Cu(I)(dmp)2]BF4'
_chemical_name_systematic
;
bis-(2,9-dimethyl-1,10-phenanthroline)copper(I) tetrafluoroborate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7315(2)
_cell_length_b                   12.0990(2)
_cell_length_c                   18.0211(2)
_cell_measurement_reflns_used    687
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.26
_cell_volume                     2557.90(7)
_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(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0310
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45136
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   'empirical SADABS 2.05'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    'riding model and ideal CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.4007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                6898
_reflns_number_total             7462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348805si20031028_114907_01.cif
_cod_data_source_block           bf4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4312794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 -0.006997(15) 0.338504(14) -0.146179(9) 0.01564(5) Uani 1 1 d . . .
B1 B 0.02728(15) -0.19459(16) 0.13789(9) 0.0206(3) Uani 1 1 d . . .
F1 F 0.10622(10) -0.22584(12) 0.08448(6) 0.0388(3) Uani 1 1 d . . .
F2 F 0.07276(9) -0.11226(9) 0.18284(6) 0.0291(2) Uani 1 1 d . . .
F3 F -0.07012(9) -0.15313(10) 0.10243(5) 0.0282(2) Uani 1 1 d . . .
F4 F -0.00470(11) -0.28471(8) 0.18062(5) 0.0319(2) Uani 1 1 d . . .
N1 N -0.07877(11) 0.43143(11) -0.06613(7) 0.0151(2) Uani 1 1 d . . .
N2 N 0.01866(11) 0.23213(10) -0.06126(7) 0.0160(2) Uani 1 1 d . . .
N3 N -0.05739(11) 0.30860(10) -0.25010(7) 0.0169(2) Uani 1 1 d . . .
N4 N 0.13742(11) 0.39401(10) -0.19767(7) 0.0153(2) Uani 1 1 d . . .
C1 C -0.12627(13) 0.53145(13) -0.07099(9) 0.0172(3) Uani 1 1 d . . .
C2 C -0.15552(14) 0.59175(13) -0.00682(9) 0.0219(3) Uani 1 1 d . . .
H2A H -0.1880 0.6634 -0.0114 0.026 Uiso 1 1 calc R . .
C3 C -0.13726(14) 0.54741(14) 0.06217(9) 0.0219(3) Uani 1 1 d . . .
H3A H -0.1549 0.5889 0.1054 0.026 Uiso 1 1 calc R . .
C4 C -0.09233(13) 0.44012(14) 0.06853(9) 0.0198(3) Uani 1 1 d . . .
C5 C -0.07525(14) 0.38386(15) 0.13791(9) 0.0232(3) Uani 1 1 d . . .
H5A H -0.0956 0.4198 0.1829 0.028 Uiso 1 1 calc R . .
C6 C -0.03075(13) 0.28081(15) 0.14040(9) 0.0236(3) Uani 1 1 d . . .
H6A H -0.0218 0.2448 0.1869 0.028 Uiso 1 1 calc R . .
C7 C 0.00315(14) 0.22528(12) 0.07354(8) 0.0197(3) Uani 1 1 d . . .
C8 C 0.05326(14) 0.11877(14) 0.07171(10) 0.0236(3) Uani 1 1 d . . .
H8A H 0.0653 0.0791 0.1165 0.028 Uiso 1 1 calc R . .
C9 C 0.08417(14) 0.07337(14) 0.00530(10) 0.0236(3) Uani 1 1 d . . .
H9A H 0.1173 0.0018 0.0039 0.028 Uiso 1 1 calc R . .
C10 C 0.06703(13) 0.13245(12) -0.06130(9) 0.0192(3) Uani 1 1 d . . .
C11 C -0.06319(12) 0.38610(12) 0.00233(8) 0.0154(3) Uani 1 1 d . . .
C12 C -0.01276(13) 0.27751(11) 0.00478(8) 0.0160(3) Uani 1 1 d . . .
C13 C -0.14597(14) 0.57637(13) -0.14750(10) 0.0219(3) Uani 1 1 d . . .
H13A H -0.1848 0.5206 -0.1778 0.033 Uiso 1 1 calc R . .
H13B H -0.0726 0.5950 -0.1703 0.033 Uiso 1 1 calc R . .
H13C H -0.1934 0.6429 -0.1444 0.033 Uiso 1 1 calc R . .
C14 C 0.10227(15) 0.08841(14) -0.13549(10) 0.0241(3) Uani 1 1 d . . .
H14A H 0.0346 0.0776 -0.1665 0.036 Uiso 1 1 calc R . .
H14B H 0.1415 0.0176 -0.1289 0.036 Uiso 1 1 calc R . .
H14C H 0.1538 0.1412 -0.1595 0.036 Uiso 1 1 calc R . .
C15 C -0.15544(15) 0.26572(14) -0.27410(10) 0.0225(3) Uani 1 1 d . . .
C16 C -0.17462(15) 0.24685(14) -0.35036(11) 0.0276(4) Uani 1 1 d . . .
H16A H -0.2438 0.2137 -0.3662 0.033 Uiso 1 1 calc R . .
C17 C -0.09411(17) 0.27607(15) -0.40137(10) 0.0288(4) Uani 1 1 d . . .
H17A H -0.1074 0.2639 -0.4527 0.035 Uiso 1 1 calc R . .
C18 C 0.00886(16) 0.32448(12) -0.37753(8) 0.0225(3) Uani 1 1 d . . .
C19 C 0.09694(18) 0.36045(15) -0.42665(9) 0.0275(4) Uani 1 1 d . . .
H19A H 0.0858 0.3550 -0.4787 0.033 Uiso 1 1 calc R . .
C20 C 0.19486(17) 0.40177(15) -0.40049(10) 0.0275(4) Uani 1 1 d . . .
H20A H 0.2526 0.4236 -0.4344 0.033 Uiso 1 1 calc R . .
C21 C 0.21465(15) 0.41388(14) -0.32205(9) 0.0216(3) Uani 1 1 d . . .
C22 C 0.31609(15) 0.45493(15) -0.29100(10) 0.0253(4) Uani 1 1 d . . .
H22A H 0.3780 0.4752 -0.3222 0.030 Uiso 1 1 calc R . .
C23 C 0.32517(15) 0.46549(15) -0.21582(10) 0.0243(3) Uani 1 1 d . . .
H23A H 0.3934 0.4937 -0.1946 0.029 Uiso 1 1 calc R . .
C24 C 0.23363(14) 0.43461(13) -0.16947(9) 0.0193(3) Uani 1 1 d . . .
C25 C 0.02361(12) 0.33752(13) -0.30040(8) 0.0166(3) Uani 1 1 d . . .
C26 C 0.12815(14) 0.38314(13) -0.27256(8) 0.0165(3) Uani 1 1 d . . .
C27 C -0.24340(15) 0.23996(17) -0.21686(11) 0.0306(4) Uani 1 1 d . . .
H27A H -0.2531 0.3038 -0.1840 0.046 Uiso 1 1 calc R . .
H27B H -0.2189 0.1759 -0.1877 0.046 Uiso 1 1 calc R . .
H27C H -0.3160 0.2233 -0.2413 0.046 Uiso 1 1 calc R . .
C28 C 0.24033(15) 0.44546(15) -0.08674(9) 0.0247(3) Uani 1 1 d . . .
H28A H 0.1727 0.4846 -0.0685 0.037 Uiso 1 1 calc R . .
H28B H 0.3089 0.4872 -0.0733 0.037 Uiso 1 1 calc R . .
H28C H 0.2437 0.3718 -0.0643 0.037 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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
N3 Cu1 N1 130.49(5) . . ?
N3 Cu1 N2 129.68(5) . . ?
N1 Cu1 N2 82.85(5) . . ?
N3 Cu1 N4 83.06(5) . . ?
N1 Cu1 N4 119.22(5) . . ?
N2 Cu1 N4 115.41(5) . . ?
F4 B1 F1 110.57(15) . . ?
F4 B1 F2 110.09(13) . . ?
F1 B1 F2 110.06(14) . . ?
F4 B1 F3 108.30(14) . . ?
F1 B1 F3 108.98(13) . . ?
F2 B1 F3 108.78(14) . . ?
C1 N1 C11 118.69(14) . . ?
C1 N1 Cu1 129.32(11) . . ?
C11 N1 Cu1 111.59(10) . . ?
C10 N2 C12 118.73(13) . . ?
C10 N2 Cu1 129.71(11) . . ?
C12 N2 Cu1 111.38(9) . . ?
C15 N3 C25 119.14(14) . . ?
C15 N3 Cu1 129.03(12) . . ?
C25 N3 Cu1 111.83(10) . . ?
C24 N4 C26 118.81(13) . . ?
C24 N4 Cu1 130.55(11) . . ?
C26 N4 Cu1 110.62(10) . . ?
N1 C1 C2 121.13(15) . . ?
N1 C1 C13 116.93(14) . . ?
C2 C1 C13 121.94(14) . . ?
C3 C2 C1 120.22(15) . . ?
C2 C3 C4 119.61(15) . . ?
C11 C4 C3 116.89(15) . . ?
C11 C4 C5 119.02(15) . . ?
C3 C4 C5 124.09(15) . . ?
C6 C5 C4 121.28(15) . . ?
C5 C6 C7 120.69(15) . . ?
C12 C7 C8 116.38(14) . . ?
C12 C7 C6 119.56(14) . . ?
C8 C7 C6 124.06(14) . . ?
C9 C8 C7 119.76(15) . . ?
C8 C9 C10 120.24(15) . . ?
N2 C10 C9 121.23(15) . . ?
N2 C10 C14 116.11(14) . . ?
C9 C10 C14 122.66(14) . . ?
N1 C11 C4 123.37(14) . . ?
N1 C11 C12 116.72(13) . . ?
C4 C11 C12 119.91(14) . . ?
N2 C12 C7 123.65(13) . . ?
N2 C12 C11 116.86(12) . . ?
C7 C12 C11 119.47(13) . . ?
N3 C15 C16 121.07(17) . . ?
N3 C15 C27 116.97(15) . . ?
C16 C15 C27 121.95(16) . . ?
C17 C16 C15 120.25(16) . . ?
C16 C17 C18 119.70(15) . . ?
C25 C18 C17 116.89(16) . . ?
C25 C18 C19 119.22(16) . . ?
C17 C18 C19 123.88(15) . . ?
C20 C19 C18 121.08(15) . . ?
C19 C20 C21 121.47(17) . . ?
C26 C21 C22 116.97(15) . . ?
C26 C21 C20 118.75(17) . . ?
C22 C21 C20 124.28(16) . . ?
C23 C22 C21 119.62(16) . . ?
C22 C23 C24 120.23(16) . . ?
N4 C24 C23 121.12(15) . . ?
N4 C24 C28 117.16(14) . . ?
C23 C24 C28 121.72(15) . . ?
N3 C25 C18 122.89(14) . . ?
N3 C25 C26 117.60(13) . . ?
C18 C25 C26 119.52(14) . . ?
N4 C26 C21 123.23(15) . . ?
N4 C26 C25 116.89(13) . . ?
C21 C26 C25 119.89(14) . . ?
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 N3 1.9970(13) . ?
Cu1 N1 2.0134(13) . ?
Cu1 N2 2.0221(12) . ?
Cu1 N4 2.0450(13) . ?
B1 F4 1.387(2) . ?
B1 F1 1.388(2) . ?
B1 F2 1.390(2) . ?
B1 F3 1.4020(19) . ?
N1 C1 1.335(2) . ?
N1 C11 1.3625(19) . ?
N2 C10 1.3328(19) . ?
N2 C12 1.3616(18) . ?
N3 C15 1.334(2) . ?
N3 C25 1.359(2) . ?
N4 C24 1.332(2) . ?
N4 C26 1.3604(19) . ?
C1 C2 1.410(2) . ?
C1 C13 1.500(2) . ?
C2 C3 1.371(2) . ?
C3 C4 1.406(2) . ?
C4 C11 1.403(2) . ?
C4 C5 1.437(2) . ?
C5 C6 1.353(3) . ?
C6 C7 1.436(2) . ?
C7 C12 1.4033(19) . ?
C7 C8 1.417(2) . ?
C8 C9 1.366(3) . ?
C9 C10 1.411(2) . ?
C10 C14 1.497(2) . ?
C11 C12 1.442(2) . ?
C15 C16 1.411(2) . ?
C15 C27 1.492(3) . ?
C16 C17 1.365(3) . ?
C17 C18 1.410(3) . ?
C18 C25 1.4095(19) . ?
C18 C19 1.429(3) . ?
C19 C20 1.339(3) . ?
C20 C21 1.440(2) . ?
C21 C26 1.401(2) . ?
C21 C22 1.406(3) . ?
C22 C23 1.365(3) . ?
C23 C24 1.411(2) . ?
C24 C28 1.499(2) . ?
C25 C26 1.435(2) . ?
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
N3 Cu1 N1 C1 -42.72(16) . . . . ?
N2 Cu1 N1 C1 179.64(14) . . . . ?
N4 Cu1 N1 C1 64.47(15) . . . . ?
N3 Cu1 N1 C11 144.70(10) . . . . ?
N2 Cu1 N1 C11 7.06(10) . . . . ?
N4 Cu1 N1 C11 -108.11(10) . . . . ?
N3 Cu1 N2 C10 41.08(16) . . . . ?
N1 Cu1 N2 C10 179.33(14) . . . . ?
N4 Cu1 N2 C10 -61.65(14) . . . . ?
N3 Cu1 N2 C12 -144.02(10) . . . . ?
N1 Cu1 N2 C12 -5.76(10) . . . . ?
N4 Cu1 N2 C12 113.25(10) . . . . ?
N1 Cu1 N3 C15 -57.20(16) . . . . ?
N2 Cu1 N3 C15 62.50(16) . . . . ?
N4 Cu1 N3 C15 179.94(14) . . . . ?
N1 Cu1 N3 C25 123.05(10) . . . . ?
N2 Cu1 N3 C25 -117.25(10) . . . . ?
N4 Cu1 N3 C25 0.19(10) . . . . ?
N3 Cu1 N4 C24 -178.88(14) . . . . ?
N1 Cu1 N4 C24 48.17(15) . . . . ?
N2 Cu1 N4 C24 -48.01(15) . . . . ?
N3 Cu1 N4 C26 -0.28(10) . . . . ?
N1 Cu1 N4 C26 -133.23(10) . . . . ?
N2 Cu1 N4 C26 130.59(10) . . . . ?
C11 N1 C1 C2 2.7(2) . . . . ?
Cu1 N1 C1 C2 -169.41(11) . . . . ?
C11 N1 C1 C13 -177.71(13) . . . . ?
Cu1 N1 C1 C13 10.2(2) . . . . ?
N1 C1 C2 C3 -1.1(2) . . . . ?
C13 C1 C2 C3 179.33(15) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C2 C3 C4 C11 3.1(2) . . . . ?
C2 C3 C4 C5 -176.77(16) . . . . ?
C11 C4 C5 C6 0.7(2) . . . . ?
C3 C4 C5 C6 -179.47(16) . . . . ?
C4 C5 C6 C7 1.3(2) . . . . ?
C5 C6 C7 C12 -1.6(2) . . . . ?
C5 C6 C7 C8 178.18(15) . . . . ?
C12 C7 C8 C9 0.7(2) . . . . ?
C6 C7 C8 C9 -179.07(16) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C12 N2 C10 C9 1.0(2) . . . . ?
Cu1 N2 C10 C9 175.62(12) . . . . ?
C12 N2 C10 C14 -178.51(14) . . . . ?
Cu1 N2 C10 C14 -3.9(2) . . . . ?
C8 C9 C10 N2 -1.3(2) . . . . ?
C8 C9 C10 C14 178.17(16) . . . . ?
C1 N1 C11 C4 -1.4(2) . . . . ?
Cu1 N1 C11 C4 172.07(12) . . . . ?
C1 N1 C11 C12 179.34(13) . . . . ?
Cu1 N1 C11 C12 -7.20(16) . . . . ?
C3 C4 C11 N1 -1.5(2) . . . . ?
C5 C4 C11 N1 178.34(14) . . . . ?
C3 C4 C11 C12 177.73(14) . . . . ?
C5 C4 C11 C12 -2.4(2) . . . . ?
C10 N2 C12 C7 0.2(2) . . . . ?
Cu1 N2 C12 C7 -175.35(12) . . . . ?
C10 N2 C12 C11 179.10(13) . . . . ?
Cu1 N2 C12 C11 3.57(15) . . . . ?
C8 C7 C12 N2 -1.1(2) . . . . ?
C6 C7 C12 N2 178.74(14) . . . . ?
C8 C7 C12 C11 -179.94(13) . . . . ?
C6 C7 C12 C11 -0.1(2) . . . . ?
N1 C11 C12 N2 2.47(19) . . . . ?
C4 C11 C12 N2 -176.81(14) . . . . ?
N1 C11 C12 C7 -178.56(14) . . . . ?
C4 C11 C12 C7 2.1(2) . . . . ?
C25 N3 C15 C16 2.0(2) . . . . ?
Cu1 N3 C15 C16 -177.71(12) . . . . ?
C25 N3 C15 C27 -177.42(15) . . . . ?
Cu1 N3 C15 C27 2.8(2) . . . . ?
N3 C15 C16 C17 -2.4(3) . . . . ?
C27 C15 C16 C17 177.04(17) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C25 1.5(2) . . . . ?
C16 C17 C18 C19 -178.32(16) . . . . ?
C25 C18 C19 C20 2.9(2) . . . . ?
C17 C18 C19 C20 -177.27(16) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C20 C21 C26 -1.1(3) . . . . ?
C19 C20 C21 C22 178.93(17) . . . . ?
C26 C21 C22 C23 -1.5(2) . . . . ?
C20 C21 C22 C23 178.49(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C26 N4 C24 C23 -0.4(2) . . . . ?
Cu1 N4 C24 C23 178.14(12) . . . . ?
C26 N4 C24 C28 179.89(15) . . . . ?
Cu1 N4 C24 C28 -1.6(2) . . . . ?
C22 C23 C24 N4 0.5(3) . . . . ?
C22 C23 C24 C28 -179.74(17) . . . . ?
C15 N3 C25 C18 0.1(2) . . . . ?
Cu1 N3 C25 C18 179.90(12) . . . . ?
C15 N3 C25 C26 -179.84(14) . . . . ?
Cu1 N3 C25 C26 -0.06(16) . . . . ?
C17 C18 C25 N3 -1.9(2) . . . . ?
C19 C18 C25 N3 177.94(14) . . . . ?
C17 C18 C25 C26 178.08(14) . . . . ?
C19 C18 C25 C26 -2.1(2) . . . . ?
C24 N4 C26 C21 -0.8(2) . . . . ?
Cu1 N4 C26 C21 -179.59(12) . . . . ?
C24 N4 C26 C25 179.11(14) . . . . ?
Cu1 N4 C26 C25 0.33(16) . . . . ?
C22 C21 C26 N4 1.7(2) . . . . ?
C20 C21 C26 N4 -178.27(15) . . . . ?
C22 C21 C26 C25 -178.17(15) . . . . ?
C20 C21 C26 C25 1.8(2) . . . . ?
N3 C25 C26 N4 -0.2(2) . . . . ?
C18 C25 C26 N4 179.85(14) . . . . ?
N3 C25 C26 C21 179.73(14) . . . . ?
C18 C25 C26 C21 -0.2(2) . . . . ?
