#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/27/7012717.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_7012717
loop_
_publ_author_name
'Ouyang, Xing-Mei'
'Liu, De-Jun'
'Okamura, Taka-aki'
'Bu, Hong-Wei'
'Sun, Wei-Yin'
'Tang, Wen-Xia'
'Ueyama, Norikazu'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of cadmium(ii),
 silver(i) and copper(i) complexes with novel long chain tetradentate
 ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1836
_journal_paper_doi               10.1039/b300479a
_journal_year                    2003
_chemical_formula_moiety         '[Cu(L2)]BF4'
_chemical_formula_sum            'C24 H24 B Cu F4 N6'
_chemical_formula_weight         546.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             'Wed Sep 11 21:35:19 2002'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.56(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.70(2)
_cell_length_b                   9.979(16)
_cell_length_c                   19.23(4)
_cell_measurement_reflns_used    11796
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2477(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1550
_diffrn_reflns_av_sigmaI/netI    0.1886
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2185
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2255
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300479a.txt
_cod_data_source_block           '[Cu(L2)]BF4_(5)'
_cod_original_cell_volume        2478(8)
_cod_database_code               7012717
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 0.73533(4) 0.18560(5) 0.01287(3) 0.04262(19) Uani 1 1 d . . .
F1 F 0.7344(2) 0.8104(3) -0.17979(16) 0.0915(11) Uani 1 1 d . . .
F2 F 0.8777(4) 0.6992(5) -0.1085(3) 0.0525(19) Uiso 0.617(13) 1 d PU . .
F2B F 0.8970(7) 0.7396(10) -0.1362(6) 0.070(3) Uiso 0.383(13) 1 d PU . .
F3 F 0.8481(8) 0.7205(7) -0.2289(4) 0.104(3) Uiso 0.617(13) 1 d PU . .
F3B F 0.8013(9) 0.6971(9) -0.2516(5) 0.068(3) Uiso 0.383(13) 1 d PU . .
F4 F 0.7538(5) 0.5824(7) -0.1904(4) 0.087(3) Uiso 0.617(13) 1 d PU . .
F4B F 0.7508(10) 0.5978(13) -0.1630(8) 0.103(5) Uiso 0.383(13) 1 d PU . .
N1 N 0.8026(3) 0.0278(3) -0.01482(18) 0.0351(9) Uani 1 1 d . . .
N2 N 0.6886(3) 0.0273(3) 0.0842(2) 0.0561(12) Uani 1 1 d . . .
N11 N 0.8947(3) 0.4922(3) 0.15197(18) 0.0378(9) Uani 1 1 d . . .
N12 N 0.7910(3) 0.3450(3) 0.07655(18) 0.0356(9) Uani 1 1 d . . .
N21 N 0.5277(3) 0.3733(3) -0.16850(18) 0.0387(9) Uani 1 1 d . . .
N22 N 0.6145(3) 0.2528(3) -0.07090(18) 0.0425(9) Uani 1 1 d . . .
C1 C 0.7579(4) -0.0975(4) 0.0026(3) 0.0549(14) Uani 1 1 d . . .
H1 H 0.8026 -0.1740 0.0002 0.066 Uiso 1 1 calc R . .
H2 H 0.6887 -0.1123 -0.0348 0.066 Uiso 1 1 calc R . .
C2 C 0.7480(4) -0.0919(5) 0.0772(3) 0.0678(16) Uani 1 1 d . . .
H3 H 0.7126 -0.1737 0.0856 0.081 Uiso 1 1 calc R . .
H4 H 0.8178 -0.0889 0.1151 0.081 Uiso 1 1 calc R . .
C10 C 0.8618(4) 0.0155(4) -0.0536(2) 0.0402(11) Uani 1 1 d . . .
H5 H 0.8790 -0.0729 -0.0636 0.048 Uiso 1 1 calc R . .
C11 C 1.0946(3) 0.8740(4) 0.0839(2) 0.0350(11) Uani 1 1 d . . .
C12 C 1.0949(3) 0.7404(4) 0.0626(2) 0.0451(12) Uani 1 1 d . . .
H6 H 1.1210 0.7179 0.0242 0.054 Uiso 1 1 calc R . .
C13 C 1.0579(4) 0.6413(4) 0.0965(3) 0.0475(13) Uani 1 1 d . . .
H7 H 1.0569 0.5514 0.0802 0.057 Uiso 1 1 calc R . .
C14 C 1.0218(3) 0.6697(4) 0.1543(2) 0.0394(11) Uani 1 1 d . . .
C15 C 1.0213(4) 0.8001(4) 0.1759(2) 0.0486(12) Uani 1 1 d . . .
H8 H 0.9971 0.8215 0.2154 0.058 Uiso 1 1 calc R . .
C16 C 1.0565(4) 0.9028(4) 0.1403(3) 0.0500(13) Uani 1 1 d . . .
H9 H 1.0540 0.9932 0.1551 0.060 Uiso 1 1 calc R . .
C17 C 0.9906(3) 0.5594(4) 0.1960(2) 0.0460(12) Uani 1 1 d . . .
H10 H 1.0470 0.4924 0.2120 0.055 Uiso 1 1 calc R . .
H11 H 0.9812 0.5975 0.2409 0.055 Uiso 1 1 calc R . .
C20 C 0.7020(3) 0.0681(4) 0.1482(3) 0.0475(13) Uani 1 1 d . . .
H12 H 0.7506 0.0214 0.1878 0.057 Uiso 1 1 calc R . .
C21 C 0.3519(3) 0.8171(4) -0.1667(2) 0.0393(10) Uani 1 1 d . . .
C22 C 0.4455(3) 0.7726(4) -0.1186(2) 0.0405(12) Uani 1 1 d . . .
H13 H 0.4760 0.8165 -0.0726 0.049 Uiso 1 1 calc R . .
C23 C 0.4951(4) 0.6648(4) -0.1370(2) 0.0483(13) Uani 1 1 d . . .
H14 H 0.5598 0.6355 -0.1036 0.058 Uiso 1 1 calc R . .
C24 C 0.4510(3) 0.5985(4) -0.2040(2) 0.0378(11) Uani 1 1 d . . .
C25 C 0.3581(4) 0.6430(4) -0.2523(2) 0.0464(12) Uani 1 1 d . . .
H15 H 0.3272 0.5988 -0.2982 0.056 Uiso 1 1 calc R . .
C26 C 0.3096(4) 0.7523(4) -0.2337(3) 0.0489(13) Uani 1 1 d . . .
H16 H 0.2460 0.7834 -0.2677 0.059 Uiso 1 1 calc R . .
C27 C 0.5056(4) 0.4803(4) -0.2238(2) 0.0496(13) Uani 1 1 d . . .
H17 H 0.4618 0.4440 -0.2720 0.060 Uiso 1 1 calc R . .
H18 H 0.5714 0.5112 -0.2289 0.060 Uiso 1 1 calc R . .
C101 C 0.8874(4) 0.3744(4) 0.1159(2) 0.0391(11) Uani 1 1 d . . .
H19 H 0.9451 0.3192 0.1187 0.047 Uiso 1 1 calc R . .
C102 C 0.7345(4) 0.4503(4) 0.0891(3) 0.0470(12) Uani 1 1 d . . .
H20 H 0.6614 0.4587 0.0683 0.056 Uiso 1 1 calc R . .
C103 C 0.7971(4) 0.5401(4) 0.1350(2) 0.0458(12) Uani 1 1 d . . .
H21 H 0.7768 0.6211 0.1521 0.055 Uiso 1 1 calc R . .
C201 C 0.6188(4) 0.3565(4) -0.1133(2) 0.0412(12) Uani 1 1 d . . .
H22 H 0.6780 0.4115 -0.1057 0.049 Uiso 1 1 calc R . .
C202 C 0.5151(4) 0.2042(4) -0.1012(2) 0.0479(12) Uani 1 1 d . . .
H23 H 0.4881 0.1296 -0.0828 0.057 Uiso 1 1 calc R . .
C203 C 0.4617(4) 0.2778(4) -0.1606(3) 0.0494(13) Uani 1 1 d . . .
H24 H 0.3916 0.2652 -0.1909 0.059 Uiso 1 1 calc R . .
B10 B 0.7989(5) 0.7065(5) -0.1779(3) 0.0477(14) 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
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N1 Cu1 N12 132.85(17) . . ?
N1 Cu1 N22 112.55(17) . . ?
N12 Cu1 N22 105.67(18) . . ?
N1 Cu1 N2 82.16(18) . . ?
N12 Cu1 N2 107.7(2) . . ?
N22 Cu1 N2 112.75(18) . . ?
F2B F2 B10 69.8(8) . . ?
F2 F2B B10 77.3(10) . . ?
F2 F2B F3 123.7(11) . . ?
B10 F2B F3 52.1(4) . . ?
F3B F3 B10 80.8(12) . . ?
F3B F3 F2B 131.7(14) . . ?
B10 F3 F2B 51.2(5) . . ?
F3 F3B B10 71.0(11) . . ?
F4B F4 B10 76.0(18) . . ?
F4 F4B B10 80.1(19) . . ?
C10 N1 C1 116.3(3) . . ?
C10 N1 Cu1 132.4(3) . . ?
C1 N1 Cu1 110.2(3) . . ?
C20 N2 C2 116.7(4) . . ?
C20 N2 Cu1 112.5(3) . . ?
C2 N2 Cu1 103.0(3) . . ?
C101 N11 C103 106.6(4) . . ?
C101 N11 C17 126.3(4) . . ?
C103 N11 C17 126.9(4) . . ?
C101 N12 C102 104.1(4) . . ?
C101 N12 Cu1 129.3(3) . . ?
C102 N12 Cu1 126.6(3) . . ?
C201 N21 C203 107.5(4) . . ?
C201 N21 C27 124.9(4) . . ?
C203 N21 C27 127.6(4) . . ?
C201 N22 C202 104.8(4) . . ?
C201 N22 Cu1 124.1(3) . . ?
C202 N22 Cu1 131.1(3) . . ?
N1 C1 C2 111.4(4) . . ?
N1 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
N1 C1 H2 109.3 . . ?
C2 C1 H2 109.3 . . ?
H1 C1 H2 108.0 . . ?
N2 C2 C1 110.5(4) . . ?
N2 C2 H3 109.6 . . ?
C1 C2 H3 109.6 . . ?
N2 C2 H4 109.6 . . ?
C1 C2 H4 109.6 . . ?
H3 C2 H4 108.1 . . ?
N1 C10 C11 125.7(4) . 3_765 ?
N1 C10 H5 117.1 . . ?
C11 C10 H5 117.1 3_765 . ?
C16 C11 C12 117.9(4) . . ?
C16 C11 C10 117.9(4) . 3_765 ?
C12 C11 C10 124.0(4) . 3_765 ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H6 119.6 . . ?
C11 C12 H6 119.6 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H7 119.3 . . ?
C14 C13 H7 119.3 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 C17 120.1(4) . . ?
C13 C14 C17 121.2(4) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H8 119.7 . . ?
C16 C15 H8 119.7 . . ?
C11 C16 C15 120.9(4) . . ?
C11 C16 H9 119.6 . . ?
C15 C16 H9 119.6 . . ?
N11 C17 C14 112.7(4) . . ?
N11 C17 H10 109.1 . . ?
C14 C17 H10 109.1 . . ?
N11 C17 H11 109.1 . . ?
C14 C17 H11 109.1 . . ?
H10 C17 H11 107.8 . . ?
N2 C20 C21 124.9(4) . 3_665 ?
N2 C20 H12 117.6 . . ?
C21 C20 H12 117.6 3_665 . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 C20 121.2(4) . 3_665 ?
C26 C21 C20 120.2(4) . 3_665 ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H13 119.8 . . ?
C21 C22 H13 119.8 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H14 119.7 . . ?
C24 C23 H14 119.7 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 C27 120.5(4) . . ?
C23 C24 C27 120.4(4) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H15 120.1 . . ?
C26 C25 H15 120.1 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H16 119.3 . . ?
C21 C26 H16 119.3 . . ?
N21 C27 C24 112.7(4) . . ?
N21 C27 H17 109.1 . . ?
C24 C27 H17 109.1 . . ?
N21 C27 H18 109.1 . . ?
C24 C27 H18 109.1 . . ?
H17 C27 H18 107.8 . . ?
N12 C101 N11 112.1(4) . . ?
N12 C101 H19 124.0 . . ?
N11 C101 H19 124.0 . . ?
C103 C102 N12 110.6(4) . . ?
C103 C102 H20 124.7 . . ?
N12 C102 H20 124.7 . . ?
C102 C103 N11 106.6(4) . . ?
C102 C103 H21 126.7 . . ?
N11 C103 H21 126.7 . . ?
N22 C201 N21 111.1(4) . . ?
N22 C201 H22 124.5 . . ?
N21 C201 H22 124.5 . . ?
C203 C202 N22 110.2(4) . . ?
C203 C202 H23 124.9 . . ?
N22 C202 H23 124.9 . . ?
C202 C203 N21 106.5(4) . . ?
C202 C203 H24 126.8 . . ?
N21 C203 H24 126.8 . . ?
F4B B10 F1 105.1(7) . . ?
F4B B10 F2B 122.0(8) . . ?
F1 B10 F2B 109.8(5) . . ?
F4B B10 F4 23.9(6) . . ?
F1 B10 F4 115.8(6) . . ?
F2B B10 F4 128.7(7) . . ?
F4B B10 F3 128.8(8) . . ?
F1 B10 F3 112.0(5) . . ?
F2B B10 F3 76.7(6) . . ?
F4 B10 F3 105.5(5) . . ?
F4B B10 F2 91.8(7) . . ?
F1 B10 F2 110.6(4) . . ?
F2B B10 F2 32.8(5) . . ?
F4 B10 F2 106.1(5) . . ?
F3 B10 F2 106.2(6) . . ?
F4B B10 F3B 109.4(8) . . ?
F1 B10 F3B 104.7(6) . . ?
F2B B10 F3B 104.7(7) . . ?
F4 B10 F3B 85.7(5) . . ?
F3 B10 F3B 28.2(4) . . ?
F2 B10 F3B 132.1(7) . . ?
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 N1 1.986(4) . ?
Cu1 N12 1.996(4) . ?
Cu1 N22 2.000(5) . ?
Cu1 N2 2.318(5) . ?
F1 B10 1.355(6) . ?
F2 F2B 0.782(10) . ?
F2 B10 1.409(8) . ?
F2B B10 1.355(10) . ?
F2B F3 1.692(11) . ?
F3 F3B 0.685(10) . ?
F3 B10 1.371(8) . ?
F3B B10 1.432(11) . ?
F4 F4B 0.563(15) . ?
F4 B10 1.370(8) . ?
F4B B10 1.349(13) . ?
N1 C10 1.278(5) . ?
N1 C1 1.479(5) . ?
N2 C20 1.250(6) . ?
N2 C2 1.474(6) . ?
N11 C101 1.351(5) . ?
N11 C103 1.353(6) . ?
N11 C17 1.466(5) . ?
N12 C101 1.318(6) . ?
N12 C102 1.374(5) . ?
N21 C201 1.351(6) . ?
N21 C203 1.357(6) . ?
N21 C27 1.465(5) . ?
N22 C201 1.331(5) . ?
N22 C202 1.378(6) . ?
C1 C2 1.487(7) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C10 C11 1.466(6) 3_765 ?
C10 H5 0.9500 . ?
C11 C16 1.381(6) . ?
C11 C12 1.395(6) . ?
C11 C10 1.466(6) 3_765 ?
C12 C13 1.372(6) . ?
C12 H6 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H7 0.9500 . ?
C14 C15 1.368(6) . ?
C14 C17 1.507(6) . ?
C15 C16 1.404(6) . ?
C15 H8 0.9500 . ?
C16 H9 0.9500 . ?
C17 H10 0.9900 . ?
C17 H11 0.9900 . ?
C20 C21 1.469(6) 3_665 ?
C20 H12 0.9500 . ?
C21 C22 1.380(6) . ?
C21 C26 1.385(6) . ?
C21 C20 1.469(6) 3_665 ?
C22 C23 1.380(6) . ?
C22 H13 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H14 0.9500 . ?
C24 C25 1.375(6) . ?
C24 C27 1.511(6) . ?
C25 C26 1.384(6) . ?
C25 H15 0.9500 . ?
C26 H16 0.9500 . ?
C27 H17 0.9900 . ?
C27 H18 0.9900 . ?
C101 H19 0.9500 . ?
C102 C103 1.345(6) . ?
C102 H20 0.9500 . ?
C103 H21 0.9500 . ?
C201 H22 0.9500 . ?
C202 C203 1.349(6) . ?
C202 H23 0.9500 . ?
C203 H24 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B10 F2 F2B F3 -25.0(8) . . . . ?
F2 F2B F3 F3B 23(2) . . . . ?
B10 F2B F3 F3B -8.1(16) . . . . ?
F2 F2B F3 B10 31.5(11) . . . . ?
F2B F3 F3B B10 6.4(12) . . . . ?
N12 Cu1 N1 C10 -67.0(5) . . . . ?
N22 Cu1 N1 C10 74.6(4) . . . . ?
N2 Cu1 N1 C10 -173.9(4) . . . . ?
N12 Cu1 N1 C1 125.8(3) . . . . ?
N22 Cu1 N1 C1 -92.6(3) . . . . ?
N2 Cu1 N1 C1 18.8(3) . . . . ?
N1 Cu1 N2 C20 134.9(4) . . . . ?
N12 Cu1 N2 C20 2.3(4) . . . . ?
N22 Cu1 N2 C20 -113.9(4) . . . . ?
N1 Cu1 N2 C2 8.4(3) . . . . ?
N12 Cu1 N2 C2 -124.2(3) . . . . ?
N22 Cu1 N2 C2 119.6(3) . . . . ?
N1 Cu1 N12 C101 -2.6(4) . . . . ?
N22 Cu1 N12 C101 -146.0(4) . . . . ?
N2 Cu1 N12 C101 93.2(4) . . . . ?
N1 Cu1 N12 C102 177.8(3) . . . . ?
N22 Cu1 N12 C102 34.3(4) . . . . ?
N2 Cu1 N12 C102 -86.4(4) . . . . ?
N1 Cu1 N22 C201 -98.9(4) . . . . ?
N12 Cu1 N22 C201 52.9(4) . . . . ?
N2 Cu1 N22 C201 170.3(3) . . . . ?
N1 Cu1 N22 C202 76.5(4) . . . . ?
N12 Cu1 N22 C202 -131.7(4) . . . . ?
N2 Cu1 N22 C202 -14.3(4) . . . . ?
C10 N1 C1 C2 145.2(4) . . . . ?
Cu1 N1 C1 C2 -45.3(5) . . . . ?
C20 N2 C2 C1 -157.7(5) . . . . ?
Cu1 N2 C2 C1 -34.0(5) . . . . ?
N1 C1 C2 N2 54.5(6) . . . . ?
C1 N1 C10 C11 173.0(4) . . . 3_765 ?
Cu1 N1 C10 C11 6.4(7) . . . 3_765 ?
C16 C11 C12 C13 0.3(7) . . . . ?
C10 C11 C12 C13 176.2(4) 3_765 . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C12 C13 C14 C17 -174.2(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C17 C14 C15 C16 176.0(4) . . . . ?
C12 C11 C16 C15 1.4(7) . . . . ?
C10 C11 C16 C15 -174.8(4) 3_765 . . . ?
C14 C15 C16 C11 -1.6(7) . . . . ?
C101 N11 C17 C14 99.2(5) . . . . ?
C103 N11 C17 C14 -75.6(5) . . . . ?
C15 C14 C17 N11 113.9(5) . . . . ?
C13 C14 C17 N11 -70.3(6) . . . . ?
C2 N2 C20 C21 -178.4(4) . . . 3_665 ?
Cu1 N2 C20 C21 62.9(6) . . . 3_665 ?
C26 C21 C22 C23 -0.6(6) . . . . ?
C20 C21 C22 C23 -179.9(4) 3_665 . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C27 -179.9(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C27 C24 C25 C26 -179.3(4) . . . . ?
C24 C25 C26 C21 -1.1(7) . . . . ?
C22 C21 C26 C25 1.5(7) . . . . ?
C20 C21 C26 C25 -179.3(4) 3_665 . . . ?
C201 N21 C27 C24 -96.3(5) . . . . ?
C203 N21 C27 C24 80.5(6) . . . . ?
C25 C24 C27 N21 -124.4(5) . . . . ?
C23 C24 C27 N21 56.4(6) . . . . ?
C102 N12 C101 N11 -0.4(5) . . . . ?
Cu1 N12 C101 N11 179.9(2) . . . . ?
C103 N11 C101 N12 0.5(5) . . . . ?
C17 N11 C101 N12 -175.2(3) . . . . ?
C101 N12 C102 C103 0.1(5) . . . . ?
Cu1 N12 C102 C103 179.9(3) . . . . ?
N12 C102 C103 N11 0.2(5) . . . . ?
C101 N11 C103 C102 -0.4(5) . . . . ?
C17 N11 C103 C102 175.2(4) . . . . ?
C202 N22 C201 N21 -0.7(5) . . . . ?
Cu1 N22 C201 N21 175.7(3) . . . . ?
C203 N21 C201 N22 1.0(5) . . . . ?
C27 N21 C201 N22 178.4(4) . . . . ?
C201 N22 C202 C203 0.2(5) . . . . ?
Cu1 N22 C202 C203 -175.9(3) . . . . ?
N22 C202 C203 N21 0.4(5) . . . . ?
C201 N21 C203 C202 -0.9(5) . . . . ?
C27 N21 C203 C202 -178.1(4) . . . . ?
F4 F4B B10 F1 120.3(17) . . . . ?
F4 F4B B10 F2B -114.1(17) . . . . ?
F4 F4B B10 F3 -15(2) . . . . ?
F4 F4B B10 F2 -127.8(17) . . . . ?
F4 F4B B10 F3B 8(2) . . . . ?
F2 F2B B10 F4B -25.9(12) . . . . ?
F3 F2B B10 F4B 127.6(10) . . . . ?
F2 F2B B10 F1 97.5(8) . . . . ?
F3 F2B B10 F1 -108.9(6) . . . . ?
F2 F2B B10 F4 -54.2(11) . . . . ?
F3 F2B B10 F4 99.4(8) . . . . ?
F2 F2B B10 F3 -153.6(9) . . . . ?
F3 F2B B10 F2 153.6(9) . . . . ?
F2 F2B B10 F3B -150.6(8) . . . . ?
F3 F2B B10 F3B 3.0(6) . . . . ?
F4B F4 B10 F1 -67.8(18) . . . . ?
F4B F4 B10 F2B 82.5(19) . . . . ?
F4B F4 B10 F3 167.7(18) . . . . ?
F4B F4 B10 F2 55.3(18) . . . . ?
F4B F4 B10 F3B -172.1(19) . . . . ?
F3B F3 B10 F4B 53.3(14) . . . . ?
F2B F3 B10 F4B -120.6(11) . . . . ?
F3B F3 B10 F1 -79.9(12) . . . . ?
F2B F3 B10 F1 106.2(6) . . . . ?
F3B F3 B10 F2B 173.9(12) . . . . ?
F3B F3 B10 F4 46.9(12) . . . . ?
F2B F3 B10 F4 -126.9(7) . . . . ?
F3B F3 B10 F2 159.3(10) . . . . ?
F2B F3 B10 F2 -14.5(5) . . . . ?
F2B F3 B10 F3B -173.9(12) . . . . ?
F2B F2 B10 F4B 158.2(10) . . . . ?
F2B F2 B10 F1 -94.9(9) . . . . ?
F2B F2 B10 F4 138.8(9) . . . . ?
F2B F2 B10 F3 26.8(9) . . . . ?
F2B F2 B10 F3B 39.8(10) . . . . ?
F3 F3B B10 F4B -138.5(12) . . . . ?
F3 F3B B10 F1 109.4(11) . . . . ?
F3 F3B B10 F2B -6.2(12) . . . . ?
F3 F3B B10 F4 -135.1(11) . . . . ?
F3 F3B B10 F2 -27.2(13) . . . . ?
