#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330916.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_4330916
loop_
_publ_author_name
'Daniel L. Reger'
'Andrea E. Pascui'
'Mark D. Smith'
'Julia Jezierska'
'Andrew Ozarowski'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mailbox.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II),
 Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures,
 Antiferromagnetic Superexchange Interactions, and Spectroscopic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11820
_journal_page_last               11836
_journal_paper_doi               10.1021/ic301757g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H68 Cu2 F N16, 3(B F4)'
_chemical_formula_sum            'C56 H68 B3 Cu2 F13 N16'
_chemical_formula_weight         1371.77
_chemical_name_systematic
; 
 ? 
;
_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                116.453(6)
_cell_angle_beta                 101.258(6)
_cell_angle_gamma                103.926(6)
_cell_formula_units_Z            1
_cell_length_a                   11.223(4)
_cell_length_b                   12.712(4)
_cell_length_c                   13.453(4)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.596
_cell_measurement_theta_min      2.197
_cell_volume                     1563.6(9)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       'plate, parallelogram'
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0627
_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)+(0.1109P)²+0.9119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                4110
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301757g_si_001_5.cif
_cod_data_source_block           4HT
_cod_database_code               4330916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.62995(5) 0.67590(4) 0.55190(4) 0.0449(2) Uani 1 1 d . . .
F1 F 0.5000 0.5000 0.5000 0.0475(8) Uani 1 2 d S . .
C1 C 0.6473(4) 0.6051(4) 0.2907(4) 0.0518(11) Uani 1 1 d . . .
H1 H 0.6508 0.6010 0.2169 0.062 Uiso 1 1 calc R . .
C2 C 0.3288(4) 0.1776(4) 0.1674(4) 0.0491(10) Uani 1 1 d . . .
H2 H 0.2997 0.1279 0.0808 0.059 Uiso 1 1 calc R . .
C3 C 0.6229(4) 0.4705(4) 0.2683(3) 0.0484(10) Uani 1 1 d . . .
C4 C 0.7247(4) 0.4254(4) 0.2707(4) 0.0553(11) Uani 1 1 d . . .
H4 H 0.8098 0.4780 0.2905 0.066 Uiso 1 1 calc R . .
C5 C 0.6977(4) 0.3012(4) 0.2432(4) 0.0568(12) Uani 1 1 d . . .
H5 H 0.7652 0.2709 0.2449 0.068 Uiso 1 1 calc R . .
C6 C 0.5721(4) 0.2222(4) 0.2136(4) 0.0554(11) Uani 1 1 d . . .
H6 H 0.5553 0.1392 0.1955 0.066 Uiso 1 1 calc R . .
C7 C 0.4696(4) 0.2667(4) 0.2108(3) 0.0468(10) Uani 1 1 d . . .
C8 C 0.4969(4) 0.3911(4) 0.2378(3) 0.0455(10) Uani 1 1 d . . .
H8 H 0.4293 0.4211 0.2354 0.055 Uiso 1 1 calc R . .
C11 C 0.8814(5) 0.7585(5) 0.3691(5) 0.0632(13) Uani 1 1 d . . .
C12 C 0.9731(5) 0.8348(5) 0.4805(5) 0.0720(14) Uani 1 1 d . . .
H12 H 1.0579 0.8883 0.5009 0.086 Uiso 1 1 calc R . .
C13 C 0.9156(5) 0.8174(4) 0.5585(4) 0.0610(12) Uani 1 1 d . . .
C14 C 0.8883(7) 0.7392(7) 0.2525(6) 0.0911(19) Uani 1 1 d . . .
H14A H 0.8779 0.6530 0.2018 0.137 Uiso 1 1 calc R . .
H14B H 0.9717 0.7950 0.2648 0.137 Uiso 1 1 calc R . .
H14C H 0.8197 0.7572 0.2162 0.137 Uiso 1 1 calc R . .
C15 C 0.9764(5) 0.8860(5) 0.6914(4) 0.0758(16) Uani 1 1 d . . .
H15A H 0.9118 0.9057 0.7262 0.114 Uiso 1 1 calc R . .
H15B H 1.0479 0.9630 0.7189 0.114 Uiso 1 1 calc R . .
H15C H 1.0081 0.8331 0.7136 0.114 Uiso 1 1 calc R . .
C21 C 0.4393(5) 0.6412(5) 0.2350(4) 0.0630(13) Uani 1 1 d . . .
C22 C 0.3562(5) 0.6763(5) 0.2921(5) 0.0681(14) Uani 1 1 d . . .
H22 H 0.2794 0.6840 0.2609 0.082 Uiso 1 1 calc R . .
C23 C 0.4070(5) 0.6991(4) 0.4068(4) 0.0552(11) Uani 1 1 d . . .
C24 C 0.4285(7) 0.6004(7) 0.1087(5) 0.096(2) Uani 1 1 d . . .
H24A H 0.5084 0.6478 0.1076 0.145 Uiso 1 1 calc R . .
H24B H 0.3570 0.6156 0.0727 0.145 Uiso 1 1 calc R . .
H24C H 0.4130 0.5117 0.0653 0.145 Uiso 1 1 calc R . .
C25 C 0.3597(5) 0.7516(6) 0.5073(5) 0.0743(15) Uani 1 1 d . . .
H25A H 0.3640 0.7060 0.5479 0.111 Uiso 1 1 calc R . .
H25B H 0.2707 0.7432 0.4779 0.111 Uiso 1 1 calc R . .
H25C H 0.4137 0.8394 0.5611 0.111 Uiso 1 1 calc R . .
C31 C 0.2646(5) -0.0411(4) 0.1409(4) 0.0599(12) Uani 1 1 d . . .
C32 C 0.2551(5) -0.0837(5) 0.2158(5) 0.0670(14) Uani 1 1 d . . .
H32 H 0.2239 -0.1680 0.1953 0.080 Uiso 1 1 calc R . .
C33 C 0.3014(5) 0.0239(4) 0.3316(4) 0.0585(12) Uani 1 1 d . . .
C34 C 0.2359(7) -0.1126(5) 0.0088(5) 0.090(2) Uani 1 1 d . . .
H34A H 0.1989 -0.2020 -0.0218 0.135 Uiso 1 1 calc R . .
H34B H 0.3157 -0.0928 -0.0068 0.135 Uiso 1 1 calc R . .
H34C H 0.1750 -0.0885 -0.0288 0.135 Uiso 1 1 calc R . .
C35 C 0.3125(6) 0.0232(5) 0.4427(5) 0.0798(16) Uani 1 1 d . . .
H35A H 0.4031 0.0600 0.4917 0.120 Uiso 1 1 calc R . .
H35B H 0.2755 -0.0624 0.4244 0.120 Uiso 1 1 calc R . .
H35C H 0.2660 0.0715 0.4841 0.120 Uiso 1 1 calc R . .
C41 C 0.1518(4) 0.2588(5) 0.1243(4) 0.0585(12) Uani 1 1 d . . .
C42 C 0.1052(5) 0.3434(5) 0.1951(4) 0.0621(12) Uani 1 1 d . . .
H42 H 0.0420 0.3707 0.1702 0.074 Uiso 1 1 calc R . .
C43 C 0.1714(4) 0.3801(4) 0.3115(4) 0.0533(11) Uani 1 1 d . . .
C44 C 0.1142(6) 0.1862(7) -0.0078(4) 0.092(2) Uani 1 1 d . . .
H44A H 0.1903 0.2047 -0.0287 0.138 Uiso 1 1 calc R . .
H44B H 0.0504 0.2103 -0.0421 0.138 Uiso 1 1 calc R . .
H44C H 0.0776 0.0971 -0.0371 0.138 Uiso 1 1 calc R . .
C45 C 0.1456(6) 0.4628(5) 0.4216(5) 0.0773(16) Uani 1 1 d . . .
H45A H 0.0760 0.4114 0.4312 0.116 Uiso 1 1 calc R . .
H45B H 0.1209 0.5266 0.4135 0.116 Uiso 1 1 calc R . .
H45C H 0.2235 0.5026 0.4898 0.116 Uiso 1 1 calc R . .
N11 N 0.7931(4) 0.7315(3) 0.4981(3) 0.0535(9) Uani 1 1 d . . .
N12 N 0.7727(4) 0.6979(3) 0.3816(3) 0.0533(9) Uani 1 1 d . . .
N21 N 0.5179(4) 0.6754(3) 0.4185(3) 0.0484(8) Uani 1 1 d . . .
N22 N 0.5394(4) 0.6444(3) 0.3129(3) 0.0512(9) Uani 1 1 d . . .
N31 N 0.3372(4) 0.1302(3) 0.3260(3) 0.0527(9) Uani 1 1 d . . .
N32 N 0.3130(3) 0.0877(3) 0.2078(3) 0.0498(9) Uani 1 1 d . . .
N41 N 0.2559(3) 0.3229(3) 0.3144(3) 0.0456(8) Uani 1 1 d . . .
N42 N 0.2417(3) 0.2466(3) 0.1979(3) 0.0474(8) Uani 1 1 d . . .
B1A B -0.008(2) 0.5118(18) 0.0093(19) 0.085(4) Uiso 0.25 1 d PD . 1
F11A F -0.1043(16) 0.5567(17) -0.0101(15) 0.106(3) Uiso 0.25 1 d PD . 1
F12A F 0.0904(14) 0.5654(17) -0.0231(18) 0.106(3) Uiso 0.25 1 d PD . 1
F13A F -0.0566(18) 0.3848(11) -0.0485(15) 0.106(3) Uiso 0.25 1 d PD . 1
F14A F 0.0472(17) 0.5654(17) 0.1302(11) 0.106(3) Uiso 0.25 1 d PD . 1
B1B B -0.005(2) 0.4976(19) 0.0197(19) 0.085(4) Uiso 0.25 1 d PD . 2
F11B F -0.012(3) 0.6060(16) 0.0212(19) 0.136(4) Uiso 0.25 1 d PD . 2
F12B F -0.036(2) 0.493(2) 0.109(2) 0.136(4) Uiso 0.25 1 d PD . 2
F13B F -0.0810(19) 0.3982(17) -0.0907(17) 0.136(4) Uiso 0.25 1 d PD . 2
F14B F 0.1233(14) 0.503(2) 0.0313(19) 0.136(4) Uiso 0.25 1 d PD . 2
B2A B 0.653(2) 0.943(2) 0.1997(19) 0.075(3) Uiso 0.230(4) 1 d PD A 3
F21A F 0.5259(13) 0.9230(16) 0.184(2) 0.072(4) Uiso 0.230(4) 1 d PD A 3
F22A F 0.681(2) 0.962(2) 0.1119(18) 0.108(8) Uiso 0.230(4) 1 d PD A 3
F23A F 0.7250(19) 1.0527(18) 0.3070(15) 0.130(7) Uiso 0.230(4) 1 d PD A 3
F24A F 0.6928(16) 0.8477(16) 0.1949(19) 0.098(5) Uiso 0.230(4) 1 d PD A 3
B2B B 0.6618(16) 0.9518(16) 0.2177(16) 0.075(3) Uiso 0.367(9) 1 d PD B 4
F21B F 0.7256(13) 0.9063(13) 0.2743(12) 0.115(5) Uiso 0.367(9) 1 d PD B 4
F22B F 0.5470(12) 0.9401(13) 0.2331(14) 0.118(5) Uiso 0.367(9) 1 d PD B 4
F23B F 0.7331(11) 1.0752(10) 0.2600(12) 0.113(5) Uiso 0.367(9) 1 d PD B 4
F24B F 0.6524(17) 0.8812(18) 0.1012(12) 0.179(8) Uiso 0.367(9) 1 d PD B 4
B2C B 0.6294(15) 0.9047(15) 0.1592(15) 0.075(3) Uiso 0.403(9) 1 d PD C 5
F21C F 0.6314(12) 0.7892(11) 0.0854(11) 0.131(5) Uiso 0.403(9) 1 d PD C 5
F22C F 0.7133(13) 0.9936(13) 0.1486(14) 0.119(6) Uiso 0.403(9) 1 d PD C 5
F23C F 0.673(2) 0.9240(18) 0.2722(12) 0.192(8) Uiso 0.403(9) 1 d PD C 5
F24C F 0.5084(12) 0.8951(14) 0.1229(16) 0.155(6) Uiso 0.403(9) 1 d PD C 5
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
N21 Cu1 N41 179.43(15) . 2_666
N21 Cu1 F1 90.70(10) . .
N41 Cu1 F1 89.73(10) 2_666 .
N21 Cu1 N31 92.34(15) . 2_666
N41 Cu1 N31 87.61(14) 2_666 2_666
F1 Cu1 N31 136.36(10) . 2_666
N21 Cu1 N11 86.88(14) . .
N41 Cu1 N11 92.56(14) 2_666 .
F1 Cu1 N11 131.45(10) . .
N31 Cu1 N11 92.18(14) 2_666 .
Cu1 F1 Cu1 180.00(2) 2_666 .
N22 C1 N12 112.2(3) . .
N22 C1 C3 112.1(4) . .
N12 C1 C3 113.1(4) . .
N22 C1 H1 106.3 . .
N12 C1 H1 106.3 . .
C3 C1 H1 106.3 . .
N32 C2 N42 109.8(3) . .
N32 C2 C7 114.0(4) . .
N42 C2 C7 111.9(3) . .
N32 C2 H2 106.9 . .
N42 C2 H2 106.9 . .
C7 C2 H2 106.9 . .
C8 C3 C4 119.7(4) . .
C8 C3 C1 119.2(4) . .
C4 C3 C1 121.0(4) . .
C5 C4 C3 119.4(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 120.9(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.0(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 118.9(4) . .
C8 C7 C2 120.2(4) . .
C6 C7 C2 120.6(4) . .
C3 C8 C7 121.0(4) . .
C3 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
N12 C11 C12 105.9(4) . .
N12 C11 C14 123.5(5) . .
C12 C11 C14 130.7(5) . .
C11 C12 C13 107.4(5) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
N11 C13 C12 110.0(4) . .
N11 C13 C15 123.1(4) . .
C12 C13 C15 126.9(5) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.9(4) . .
C22 C21 C24 129.6(5) . .
N22 C21 C24 123.4(5) . .
C21 C22 C23 107.7(4) . .
C21 C22 H22 126.2 . .
C23 C22 H22 126.2 . .
N21 C23 C22 109.0(4) . .
N21 C23 C25 122.2(4) . .
C22 C23 C25 128.6(5) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 N32 106.8(4) . .
C32 C31 C34 130.4(5) . .
N32 C31 C34 122.7(5) . .
C31 C32 C33 107.3(4) . .
C31 C32 H32 126.4 . .
C33 C32 H32 126.4 . .
N31 C33 C32 109.2(4) . .
N31 C33 C35 124.3(4) . .
C32 C33 C35 126.4(5) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.4(4) . .
N42 C41 C44 123.3(5) . .
C42 C41 C44 130.2(5) . .
C41 C42 C43 106.5(4) . .
C41 C42 H42 126.7 . .
C43 C42 H42 126.7 . .
N41 C43 C42 110.6(4) . .
N41 C43 C45 122.3(4) . .
C42 C43 C45 126.9(4) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.0(4) . .
C13 N11 Cu1 133.0(3) . .
N12 N11 Cu1 120.5(3) . .
C11 N12 N11 111.7(4) . .
C11 N12 C1 128.7(4) . .
N11 N12 C1 119.5(3) . .
C23 N21 N22 105.8(3) . .
C23 N21 Cu1 129.8(3) . .
N22 N21 Cu1 124.4(3) . .
C21 N22 N21 110.5(4) . .
C21 N22 C1 127.8(4) . .
N21 N22 C1 121.2(3) . .
C33 N31 N32 105.0(3) . .
C33 N31 Cu1 132.5(3) . 2_666
N32 N31 Cu1 120.3(3) . 2_666
C31 N32 N31 111.7(4) . .
C31 N32 C2 128.1(4) . .
N31 N32 C2 120.0(3) . .
C43 N41 N42 105.4(3) . .
C43 N41 Cu1 131.0(3) . 2_666
N42 N41 Cu1 123.4(3) . 2_666
C41 N42 N41 111.1(4) . .
C41 N42 C2 127.7(4) . .
N41 N42 C2 120.7(3) . .
F13A B1A F11A 110.7(15) . .
F13A B1A F14A 112.2(16) . .
F11A B1A F14A 107.5(15) . .
F13A B1A F12A 115.4(16) . .
F11A B1A F12A 105.3(15) . .
F14A B1A F12A 105.2(15) . .
F12B B1B F13B 116.0(17) . .
F12B B1B F11B 110.2(16) . .
F13B B1B F11B 106.8(15) . .
F12B B1B F14B 110.3(16) . .
F13B B1B F14B 105.8(15) . .
F11B B1B F14B 107.3(15) . .
F21A B2A F24A 116.3(16) . .
F21A B2A F23A 107.3(15) . .
F24A B2A F23A 109.7(16) . .
F21A B2A F22A 108.4(16) . .
F24A B2A F22A 106.5(15) . .
F23A B2A F22A 108.4(16) . .
F22B B2B F21B 108.5(13) . .
F22B B2B F23B 110.3(13) . .
F21B B2B F23B 110.7(13) . .
F22B B2B F24B 114.0(14) . .
F21B B2B F24B 104.8(13) . .
F23B B2B F24B 108.3(14) . .
F24C B2C F22C 111.7(13) . .
F24C B2C F21C 105.6(12) . .
F22C B2C F21C 108.1(13) . .
F24C B2C F23C 114.8(14) . .
F22C B2C F23C 111.0(13) . .
F21C B2C F23C 105.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 1.977(4) .
Cu1 N41 1.985(4) 2_666
Cu1 F1 2.0631(8) .
Cu1 N31 2.151(4) 2_666
Cu1 N11 2.174(4) .
F1 Cu1 2.0631(8) 2_666
C1 N22 1.451(6) .
C1 N12 1.453(5) .
C1 C3 1.541(6) .
C1 H1 0.9800 .
C2 N32 1.457(6) .
C2 N42 1.464(5) .
C2 C7 1.520(6) .
C2 H2 0.9800 .
C3 C8 1.381(6) .
C3 C4 1.398(6) .
C4 C5 1.388(7) .
C4 H4 0.9300 .
C5 C6 1.377(6) .
C5 H5 0.9300 .
C6 C7 1.400(6) .
C6 H6 0.9300 .
C7 C8 1.391(6) .
C8 H8 0.9300 .
C11 N12 1.361(6) .
C11 C12 1.367(7) .
C11 C14 1.496(7) .
C12 C13 1.402(7) .
C12 H12 0.9300 .
C13 N11 1.340(6) .
C13 C15 1.506(7) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.353(7) .
C21 N22 1.358(6) .
C21 C24 1.508(7) .
C22 C23 1.403(7) .
C22 H22 0.9300 .
C23 N21 1.345(6) .
C23 C25 1.484(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.349(7) .
C31 N32 1.362(6) .
C31 C34 1.511(7) .
C32 C33 1.419(7) .
C32 H32 0.9300 .
C33 N31 1.354(6) .
C33 C35 1.480(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.357(6) .
C41 C42 1.374(7) .
C41 C44 1.499(7) .
C42 C43 1.396(6) .
C42 H42 0.9300 .
C43 N41 1.332(6) .
C43 C45 1.520(6) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.382(5) .
N21 N22 1.383(5) .
N31 N32 1.375(5) .
N31 Cu1 2.151(4) 2_666
N41 N42 1.377(4) .
N41 Cu1 1.985(4) 2_666
B1A F13A 1.342(18) .
B1A F11A 1.375(18) .
B1A F14A 1.382(18) .
B1A F12A 1.400(18) .
B1B F12B 1.339(17) .
B1B F13B 1.358(18) .
B1B F11B 1.389(18) .
B1B F14B 1.399(18) .
B2A F21A 1.347(17) .
B2A F24A 1.371(17) .
B2A F23A 1.373(18) .
B2A F22A 1.380(18) .
B2B F22B 1.328(15) .
B2B F21B 1.344(16) .
B2B F23B 1.360(15) .
B2B F24B 1.382(16) .
B2C F24C 1.305(14) .
B2C F22C 1.367(14) .
B2C F21C 1.367(15) .
B2C F23C 1.389(15) .
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_4
N22 C1 C3 C8 18.3(5) . .
N12 C1 C3 C8 146.3(4) . .
N22 C1 C3 C4 -165.9(4) . .
N12 C1 C3 C4 -37.9(5) . .
C8 C3 C4 C5 -0.5(6) . .
C1 C3 C4 C5 -176.2(4) . .
C3 C4 C5 C6 0.1(7) . .
C4 C5 C6 C7 0.0(7) . .
C5 C6 C7 C8 0.2(6) . .
C5 C6 C7 C2 174.4(4) . .
N32 C2 C7 C8 -145.1(4) . .
N42 C2 C7 C8 -19.7(5) . .
N32 C2 C7 C6 40.8(5) . .
N42 C2 C7 C6 166.2(4) . .
C4 C3 C8 C7 0.8(6) . .
C1 C3 C8 C7 176.6(3) . .
C6 C7 C8 C3 -0.6(6) . .
C2 C7 C8 C3 -174.8(4) . .
N12 C11 C12 C13 0.0(6) . .
C14 C11 C12 C13 179.6(6) . .
C11 C12 C13 N11 1.2(7) . .
C11 C12 C13 C15 -176.7(5) . .
N22 C21 C22 C23 -1.0(6) . .
C24 C21 C22 C23 176.9(6) . .
C21 C22 C23 N21 -1.3(6) . .
C21 C22 C23 C25 173.4(5) . .
N32 C31 C32 C33 -0.9(6) . .
C34 C31 C32 C33 176.6(5) . .
C31 C32 C33 N31 0.6(6) . .
C31 C32 C33 C35 -178.2(5) . .
N42 C41 C42 C43 0.4(6) . .
C44 C41 C42 C43 178.2(6) . .
C41 C42 C43 N41 0.5(6) . .
C41 C42 C43 C45 -173.7(5) . .
C12 C13 N11 N12 -1.8(6) . .
C15 C13 N11 N12 176.1(5) . .
C12 C13 N11 Cu1 -167.5(4) . .
C15 C13 N11 Cu1 10.5(8) . .
N21 Cu1 N11 C13 136.6(5) . .
N41 Cu1 N11 C13 -43.3(5) 2_666 .
F1 Cu1 N11 C13 -135.2(4) . .
N31 Cu1 N11 C13 44.4(5) 2_666 .
N21 Cu1 N11 N12 -27.3(3) . .
N41 Cu1 N11 N12 152.8(3) 2_666 .
F1 Cu1 N11 N12 60.9(4) . .
N31 Cu1 N11 N12 -119.5(3) 2_666 .
C12 C11 N12 N11 -1.2(6) . .
C14 C11 N12 N11 179.2(5) . .
C12 C11 N12 C1 -179.3(5) . .
C14 C11 N12 C1 1.1(8) . .
C13 N11 N12 C11 1.9(5) . .
Cu1 N11 N12 C11 169.8(3) . .
C13 N11 N12 C1 -179.8(4) . .
Cu1 N11 N12 C1 -12.0(5) . .
N22 C1 N12 C11 -122.8(5) . .
C3 C1 N12 C11 109.2(5) . .
N22 C1 N12 N11 59.2(5) . .
C3 C1 N12 N11 -68.8(5) . .
C22 C23 N21 N22 3.1(5) . .
C25 C23 N21 N22 -172.1(4) . .
C22 C23 N21 Cu1 -174.8(3) . .
C25 C23 N21 Cu1 10.0(7) . .
F1 Cu1 N21 C23 78.3(4) . .
N31 Cu1 N21 C23 -58.1(4) 2_666 .
N11 Cu1 N21 C23 -150.2(4) . .
F1 Cu1 N21 N22 -99.2(3) . .
N31 Cu1 N21 N22 124.3(3) 2_666 .
N11 Cu1 N21 N22 32.3(3) . .
C22 C21 N22 N21 3.0(6) . .
C24 C21 N22 N21 -175.1(5) . .
C22 C21 N22 C1 174.6(4) . .
C24 C21 N22 C1 -3.4(8) . .
C23 N21 N22 C21 -3.8(5) . .
Cu1 N21 N22 C21 174.2(3) . .
C23 N21 N22 C1 -176.1(4) . .
Cu1 N21 N22 C1 2.0(5) . .
N12 C1 N22 C21 133.4(5) . .
C3 C1 N22 C21 -98.1(5) . .
N12 C1 N22 N21 -55.8(5) . .
C3 C1 N22 N21 72.7(5) . .
C32 C33 N31 N32 0.0(5) . .
C35 C33 N31 N32 178.8(5) . .
C32 C33 N31 Cu1 162.3(3) . 2_666
C35 C33 N31 Cu1 -18.8(8) . 2_666
C32 C31 N32 N31 0.9(5) . .
C34 C31 N32 N31 -176.8(5) . .
C32 C31 N32 C2 -173.2(4) . .
C34 C31 N32 C2 9.0(8) . .
C33 N31 N32 C31 -0.5(5) . .
Cu1 N31 N32 C31 -165.5(3) 2_666 .
C33 N31 N32 C2 174.2(4) . .
Cu1 N31 N32 C2 9.2(5) 2_666 .
N42 C2 N32 C31 114.2(5) . .
C7 C2 N32 C31 -119.4(5) . .
N42 C2 N32 N31 -59.5(5) . .
C7 C2 N32 N31 66.9(5) . .
C42 C43 N41 N42 -1.1(5) . .
C45 C43 N41 N42 173.4(4) . .
C42 C43 N41 Cu1 -175.3(3) . 2_666
C45 C43 N41 Cu1 -0.8(7) . 2_666
C42 C41 N42 N41 -1.1(5) . .
C44 C41 N42 N41 -179.1(5) . .
C42 C41 N42 C2 -173.2(4) . .
C44 C41 N42 C2 8.7(8) . .
C43 N41 N42 C41 1.4(5) . .
Cu1 N41 N42 C41 176.1(3) 2_666 .
C43 N41 N42 C2 174.2(4) . .
Cu1 N41 N42 C2 -11.1(5) 2_666 .
N32 C2 N42 C41 -126.0(4) . .
C7 C2 N42 C41 106.4(5) . .
N32 C2 N42 N41 62.6(5) . .
C7 C2 N42 N41 -65.0(5) . .
