#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303592.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_4303592
loop_
_publ_author_name
'Daniel L. Reger'
'Elizabeth A. Foley'
'Russell P. Watson'
'Perry J. Pellechia'
'Mark D. Smith'
'Fernande Grandjean'
'Gary J. Long'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.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
;
Monofluoride Bridged, Binuclear Metallacycles of First Row Transition
Metals Supported by Third Generation Bis(1-pyrazolyl)methane Ligands:
Unusual Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10658
_journal_page_last               10669
_journal_paper_doi               10.1021/ic901352p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H36 Cu2 F1 N16, 3(B F4), 2.25(C3 H6 O)'
_chemical_formula_sum            'C46.75 H49.5 B3 Cu2 F13 N16 O2.25'
_chemical_formula_weight         1278.03
_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                83.8870(10)
_cell_angle_beta                 76.7830(10)
_cell_angle_gamma                68.0040(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3642(4)
_cell_length_b                   13.8264(4)
_cell_length_c                   16.4223(5)
_cell_measurement_reflns_used    7710
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.262
_cell_measurement_theta_min      2.306
_cell_volume                     2738.35(14)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0671
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28446
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0413
_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)+(0.0411P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                8072
_reflns_number_total             11211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901352p_si_001_5.cif
_cod_data_source_block           Cuacetone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_formula_sum        'C46.75 H49.50 B3 Cu2 F13 N16 O2.25'
_cod_database_code               4303592
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 0.41311(3) 0.03762(3) 0.41533(2) 0.03014(10) Uani 1 1 d . . .
F1 F 0.5000 0.0000 0.5000 0.0558(7) Uani 1 2 d S . .
C11 C 0.1103(2) 0.2877(2) 0.40523(16) 0.0350(7) Uani 1 1 d . . .
H11 H 0.0679 0.3603 0.4084 0.042 Uiso 1 1 calc R . .
C12 C 0.0801(2) 0.2122(2) 0.38280(17) 0.0389(7) Uani 1 1 d . . .
H12 H 0.0129 0.2213 0.3671 0.047 Uiso 1 1 calc R . .
C13 C 0.1677(2) 0.1192(2) 0.38766(16) 0.0356(7) Uani 1 1 d . . .
H13 H 0.1699 0.0530 0.3749 0.043 Uiso 1 1 calc R . .
C21 C 0.4247(2) 0.3278(2) 0.34200(18) 0.0411(7) Uani 1 1 d . . .
H21 H 0.3897 0.4015 0.3395 0.049 Uiso 1 1 calc R . .
C22 C 0.5261(2) 0.2698(3) 0.29656(19) 0.0463(8) Uani 1 1 d . . .
H22 H 0.5751 0.2950 0.2568 0.056 Uiso 1 1 calc R . .
C23 C 0.5420(2) 0.1665(2) 0.32096(18) 0.0382(7) Uani 1 1 d . . .
H23 H 0.6056 0.1084 0.2997 0.046 Uiso 1 1 calc R . .
C31 C 0.5539(2) 0.1057(2) 0.80968(17) 0.0365(7) Uani 1 1 d . . .
H31 H 0.5490 0.1653 0.8366 0.044 Uiso 1 1 calc R . .
C32 C 0.5746(2) 0.0077(2) 0.84346(18) 0.0408(7) Uani 1 1 d . . .
H32 H 0.5863 -0.0149 0.8983 0.049 Uiso 1 1 calc R . .
C33 C 0.5748(2) -0.0523(2) 0.78063(17) 0.0367(7) Uani 1 1 d . . .
H33 H 0.5879 -0.1249 0.7862 0.044 Uiso 1 1 calc R . .
C41 C 0.6635(2) 0.2277(2) 0.56570(19) 0.0403(7) Uani 1 1 d . . .
H41 H 0.6567 0.2910 0.5880 0.048 Uiso 1 1 calc R . .
C42 C 0.7352(3) 0.1813(3) 0.4949(2) 0.0458(8) Uani 1 1 d . . .
H42 H 0.7880 0.2051 0.4586 0.055 Uiso 1 1 calc R . .
C43 C 0.7140(2) 0.0919(2) 0.48756(18) 0.0394(7) Uani 1 1 d . . .
H43 H 0.7513 0.0439 0.4435 0.047 Uiso 1 1 calc R . .
C101 C 0.2802(2) 0.2839(2) 0.45043(17) 0.0302(6) Uani 1 1 d . . .
H101 H 0.2417 0.3614 0.4519 0.036 Uiso 1 1 calc R . .
C102 C 0.2960(2) 0.24447(18) 0.53853(16) 0.0263(6) Uani 1 1 d . . .
C103 C 0.2140(2) 0.2193(2) 0.59453(16) 0.0307(6) Uani 1 1 d . . .
H103 H 0.1477 0.2274 0.5780 0.037 Uiso 1 1 calc R . .
C104 C 0.2284(2) 0.1825(2) 0.67459(17) 0.0325(6) Uani 1 1 d . . .
H104 H 0.1720 0.1654 0.7128 0.039 Uiso 1 1 calc R . .
C105 C 0.3256(2) 0.1708(2) 0.69884(17) 0.0311(6) Uani 1 1 d . . .
H105 H 0.3361 0.1444 0.7533 0.037 Uiso 1 1 calc R . .
C106 C 0.4070(2) 0.19752(19) 0.64361(17) 0.0279(6) Uani 1 1 d . . .
C107 C 0.3914(2) 0.23511(19) 0.56384(17) 0.0293(6) Uani 1 1 d . . .
H107 H 0.4465 0.2546 0.5263 0.035 Uiso 1 1 calc R . .
C108 C 0.5135(2) 0.1860(2) 0.66948(17) 0.0315(6) Uani 1 1 d . . .
H108 H 0.5021 0.2527 0.6952 0.038 Uiso 1 1 calc R . .
N11 N 0.24829(17) 0.13506(16) 0.41248(13) 0.0299(5) Uani 1 1 d . . .
N12 N 0.21175(17) 0.23974(16) 0.42204(13) 0.0281(5) Uani 1 1 d . . .
N21 N 0.45576(17) 0.16011(17) 0.37844(14) 0.0310(5) Uani 1 1 d . . .
N22 N 0.38408(18) 0.26071(17) 0.39074(14) 0.0320(5) Uani 1 1 d . . .
N31 N 0.55442(18) 0.00496(17) 0.71166(14) 0.0324(5) Uani 1 1 d . . .
N32 N 0.54178(17) 0.10262(17) 0.73095(14) 0.0310(5) Uani 1 1 d . . .
N41 N 0.63494(17) 0.08230(17) 0.55015(14) 0.0321(5) Uani 1 1 d . . .
N42 N 0.60451(18) 0.16764(17) 0.59781(14) 0.0326(5) Uani 1 1 d . . .
Cu2 Cu 1.01402(2) 0.60996(2) -0.082245(18) 0.02432(9) Uani 1 1 d . . .
F2 F 1.0000 0.5000 0.0000 0.0340(5) Uani 1 2 d S . .
C51 C 0.8616(2) 0.9402(2) -0.06277(18) 0.0360(7) Uani 1 1 d . . .
H51 H 0.8487 1.0009 -0.0337 0.043 Uiso 1 1 calc R . .
C52 C 0.8451(2) 0.9368(2) -0.14100(19) 0.0444(8) Uani 1 1 d . . .
H52 H 0.8181 0.9945 -0.1773 0.053 Uiso 1 1 calc R . .
C53 C 0.8758(2) 0.8318(2) -0.15680(17) 0.0383(7) Uani 1 1 d . . .
H53 H 0.8737 0.8059 -0.2074 0.046 Uiso 1 1 calc R . .
C61 C 1.1171(2) 0.7522(2) 0.07362(16) 0.0290(6) Uani 1 1 d . . .
H61 H 1.1036 0.8071 0.1096 0.035 Uiso 1 1 calc R . .
C62 C 1.2147(2) 0.6712(2) 0.05143(17) 0.0335(7) Uani 1 1 d . . .
H62 H 1.2819 0.6580 0.0687 0.040 Uiso 1 1 calc R . .
C63 C 1.1943(2) 0.6122(2) -0.00192(16) 0.0295(6) Uani 1 1 d . . .
H63 H 1.2478 0.5508 -0.0284 0.035 Uiso 1 1 calc R . .
C71 C 0.7921(3) 0.3934(2) 0.32321(17) 0.0414(7) Uani 1 1 d . . .
H71 H 0.7671 0.4186 0.3786 0.050 Uiso 1 1 calc R . .
C72 C 0.7771(3) 0.3120(2) 0.29473(18) 0.0434(8) Uani 1 1 d . . .
H72 H 0.7401 0.2689 0.3261 0.052 Uiso 1 1 calc R . .
C73 C 0.8268(2) 0.3047(2) 0.21083(17) 0.0332(7) Uani 1 1 d . . .
H73 H 0.8294 0.2541 0.1747 0.040 Uiso 1 1 calc R . .
C81 C 1.0775(2) 0.4991(2) 0.26764(17) 0.0329(7) Uani 1 1 d . . .
H81 H 1.0594 0.5337 0.3189 0.039 Uiso 1 1 calc R . .
C82 C 1.1795(2) 0.4605(2) 0.21785(18) 0.0377(7) Uani 1 1 d . . .
H82 H 1.2464 0.4622 0.2273 0.045 Uiso 1 1 calc R . .
C83 C 1.1652(2) 0.4178(2) 0.14996(17) 0.0331(6) Uani 1 1 d . . .
H83 H 1.2228 0.3840 0.1049 0.040 Uiso 1 1 calc R . .
C111 C 0.9258(2) 0.80097(19) 0.04610(15) 0.0236(6) Uani 1 1 d . . .
H111 H 0.9083 0.8619 0.0816 0.028 Uiso 1 1 calc R . .
C112 C 0.8570(2) 0.73718(19) 0.09025(15) 0.0230(6) Uani 1 1 d . . .
C113 C 0.7555(2) 0.7517(2) 0.07217(16) 0.0283(6) Uani 1 1 d . . .
H113 H 0.7266 0.8033 0.0321 0.034 Uiso 1 1 calc R . .
C114 C 0.6971(2) 0.6906(2) 0.11282(17) 0.0315(6) Uani 1 1 d . . .
H114 H 0.6279 0.7004 0.1003 0.038 Uiso 1 1 calc R . .
C115 C 0.7379(2) 0.6149(2) 0.17181(16) 0.0299(6) Uani 1 1 d . . .
H115 H 0.6973 0.5730 0.1993 0.036 Uiso 1 1 calc R . .
C116 C 0.8385(2) 0.60154(19) 0.18990(15) 0.0242(6) Uani 1 1 d . . .
C117 C 0.8971(2) 0.66244(18) 0.14974(14) 0.0226(6) Uani 1 1 d . . .
H117 H 0.9658 0.6531 0.1630 0.027 Uiso 1 1 calc R . .
C118 C 0.8867(2) 0.5179(2) 0.25320(15) 0.0266(6) Uani 1 1 d . . .
H118 H 0.8626 0.5500 0.3095 0.032 Uiso 1 1 calc R . .
N51 N 0.90884(17) 0.77210(17) -0.09144(13) 0.0298(5) Uani 1 1 d . . .
N52 N 0.89955(17) 0.84072(16) -0.03449(13) 0.0266(5) Uani 1 1 d . . .
N61 N 1.09017(16) 0.65296(15) -0.01093(12) 0.0237(5) Uani 1 1 d . . .
N62 N 1.04358(16) 0.74063(15) 0.03559(12) 0.0224(5) Uani 1 1 d . . .
N71 N 0.87023(17) 0.37788(16) 0.18730(13) 0.0276(5) Uani 1 1 d . . .
N72 N 0.84895(18) 0.43162(17) 0.25805(13) 0.0290(5) Uani 1 1 d . . .
N81 N 1.06001(17) 0.43077(16) 0.15707(12) 0.0260(5) Uani 1 1 d . . .
N82 N 1.00649(17) 0.47934(16) 0.23112(12) 0.0253(5) Uani 1 1 d . . .
B1 B 0.8427(3) 0.0273(3) 0.1792(2) 0.0379(8) Uani 1 1 d D . .
F11 F 0.76342(14) -0.00850(13) 0.16585(11) 0.0512(5) Uani 1 1 d D . .
F12 F 0.80380(15) 0.08191(13) 0.25305(11) 0.0559(5) Uani 1 1 d D . .
F13 F 0.93741(13) -0.05857(13) 0.18625(11) 0.0492(5) Uani 1 1 d D . .
F14 F 0.86629(16) 0.09021(15) 0.11237(12) 0.0617(5) Uani 1 1 d D . .
B2 B 0.4667(3) 0.5788(3) 0.1948(2) 0.0415(9) Uani 1 1 d . . .
F21 F 0.38785(14) 0.53487(14) 0.21500(12) 0.0554(5) Uani 1 1 d . . .
F22 F 0.43194(19) 0.66662(17) 0.14414(15) 0.0822(7) Uani 1 1 d . . .
F23 F 0.48132(18) 0.61195(18) 0.26554(14) 0.0884(8) Uani 1 1 d . . .
F24 F 0.56515(14) 0.50919(16) 0.15516(15) 0.0770(7) Uani 1 1 d . . .
B3A B 0.1368(6) 0.5776(5) 0.4657(4) 0.0303(15) Uani 0.640(4) 1 d PD A 1
F31A F 0.1250(11) 0.5156(10) 0.5371(7) 0.045(2) Uani 0.640(4) 1 d PD A 1
F32A F 0.0379(2) 0.6238(2) 0.43806(15) 0.0471(9) Uani 0.640(4) 1 d PD A 1
F33A F 0.2145(3) 0.5183(4) 0.4018(3) 0.0468(12) Uani 0.640(4) 1 d PD A 1
F34A F 0.1714(7) 0.6551(6) 0.4835(5) 0.048(2) Uani 0.640(4) 1 d PD A 1
B3B B 0.1723(9) 0.5542(10) 0.4892(8) 0.039(4) Uani 0.360(4) 1 d PD A 2
F31B F 0.1097(18) 0.5166(19) 0.5550(11) 0.040(3) Uani 0.360(4) 1 d PD A 2
F32B F 0.2849(4) 0.5102(4) 0.4875(3) 0.0585(18) Uani 0.360(4) 1 d PD A 2
F33B F 0.1556(7) 0.5291(7) 0.4153(5) 0.049(2) Uani 0.360(4) 1 d PD A 2
F34B F 0.1377(12) 0.6614(10) 0.4963(11) 0.042(3) Uani 0.360(4) 1 d PD A 2
C1S C 0.1243(3) 0.8611(2) 0.32409(17) 0.0388(7) Uani 1 1 d . . .
C2S C 0.0188(3) 0.9050(3) 0.3850(2) 0.0595(10) Uani 1 1 d . . .
H2S1 H 0.0177 0.9664 0.4106 0.089 Uiso 1 1 calc R . .
H2S2 H 0.0118 0.8524 0.4285 0.089 Uiso 1 1 calc R . .
H2S3 H -0.0428 0.9254 0.3560 0.089 Uiso 1 1 calc R . .
C3S C 0.1457(3) 0.7601(2) 0.2850(2) 0.0593(10) Uani 1 1 d . . .
H3S1 H 0.2102 0.7456 0.2390 0.089 Uiso 1 1 calc R . .
H3S2 H 0.0813 0.7653 0.2634 0.089 Uiso 1 1 calc R . .
H3S3 H 0.1596 0.7035 0.3271 0.089 Uiso 1 1 calc R . .
O1S O 0.19136(18) 0.90340(17) 0.30689(13) 0.0489(6) Uani 1 1 d . . .
C4S C 0.4893(3) 0.2479(3) 0.05415(18) 0.0437(8) Uani 1 1 d . . .
C5S C 0.4840(3) 0.3561(3) 0.0625(2) 0.0665(11) Uani 1 1 d . . .
H5S1 H 0.4961 0.3882 0.0068 0.100 Uiso 1 1 calc R . .
H5S2 H 0.5411 0.3539 0.0917 0.100 Uiso 1 1 calc R . .
H5S3 H 0.4113 0.3973 0.0945 0.100 Uiso 1 1 calc R . .
C6S C 0.6012(3) 0.1643(3) 0.0334(2) 0.0686(11) Uani 1 1 d . . .
H6S1 H 0.5934 0.0965 0.0345 0.103 Uiso 1 1 calc R . .
H6S2 H 0.6441 0.1635 0.0747 0.103 Uiso 1 1 calc R . .
H6S3 H 0.6392 0.1783 -0.0224 0.103 Uiso 1 1 calc R . .
O2S O 0.40665(19) 0.22902(18) 0.06177(16) 0.0642(7) Uani 1 1 d . . .
C7S C 0.4654(13) 0.4863(14) 0.5096(9) 0.0816(19) Uiso 0.25 1 d PD . 3
C8S C 0.5118(7) 0.4904(7) 0.4240(5) 0.0816(19) Uiso 0.50 1 d PD . 3
H8SA H 0.5663 0.5222 0.4147 0.122 Uiso 0.50 1 d PR . 3
H8SB H 0.5457 0.4202 0.4043 0.122 Uiso 0.50 1 d PR . 3
H8SC H 0.4546 0.5297 0.3943 0.122 Uiso 0.50 1 d PR . 3
O3S O 0.3969(9) 0.4476(8) 0.5269(7) 0.0816(19) Uiso 0.25 1 d PD B 3
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'
O O 0.0106 0.0060 '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
F1 Cu1 N21 91.98(6) . . ?
F1 Cu1 N41 90.33(6) . 2_656 ?
N21 Cu1 N41 177.56(9) . 2_656 ?
F1 Cu1 N11 133.94(6) . . ?
N21 Cu1 N11 87.96(9) . . ?
N41 Cu1 N11 89.88(9) 2_656 . ?
F1 Cu1 N31 133.55(6) . 2_656 ?
N21 Cu1 N31 90.09(9) . 2_656 ?
N41 Cu1 N31 88.87(9) 2_656 2_656 ?
N11 Cu1 N31 92.50(8) . 2_656 ?
Cu1 F1 Cu1 179.997(1) . 2_656 ?
N12 C11 C12 106.9(2) . . ?
N12 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
C11 C12 C13 105.7(2) . . ?
C11 C12 H12 127.1 . . ?
C13 C12 H12 127.1 . . ?
N11 C13 C12 111.1(3) . . ?
N11 C13 H13 124.4 . . ?
C12 C13 H13 124.4 . . ?
N22 C21 C22 107.3(3) . . ?
N22 C21 H21 126.3 . . ?
C22 C21 H21 126.3 . . ?
C21 C22 C23 105.6(3) . . ?
C21 C22 H22 127.2 . . ?
C23 C22 H22 127.2 . . ?
N21 C23 C22 110.9(3) . . ?
N21 C23 H23 124.6 . . ?
C22 C23 H23 124.6 . . ?
N32 C31 C32 107.3(2) . . ?
N32 C31 H31 126.4 . . ?
C32 C31 H31 126.4 . . ?
C31 C32 C33 105.4(3) . . ?
C31 C32 H32 127.3 . . ?
C33 C32 H32 127.3 . . ?
N31 C33 C32 111.3(3) . . ?
N31 C33 H33 124.3 . . ?
C32 C33 H33 124.3 . . ?
N42 C41 C42 107.5(3) . . ?
N42 C41 H41 126.2 . . ?
C42 C41 H41 126.2 . . ?
C41 C42 C43 105.1(3) . . ?
C41 C42 H42 127.4 . . ?
C43 C42 H42 127.4 . . ?
N41 C43 C42 111.3(3) . . ?
N41 C43 H43 124.3 . . ?
C42 C43 H43 124.3 . . ?
N12 C101 N22 109.1(2) . . ?
N12 C101 C102 110.9(2) . . ?
N22 C101 C102 112.3(2) . . ?
N12 C101 H101 108.1 . . ?
N22 C101 H101 108.1 . . ?
C102 C101 H101 108.1 . . ?
C103 C102 C107 119.5(2) . . ?
C103 C102 C101 120.1(2) . . ?
C107 C102 C101 120.4(2) . . ?
C102 C103 C104 120.4(2) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C105 119.8(3) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C106 C105 C104 120.1(3) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 119.6(2) . . ?
C105 C106 C108 120.7(2) . . ?
C107 C106 C108 119.7(3) . . ?
C102 C107 C106 120.6(3) . . ?
C102 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
N32 C108 N42 109.5(2) . . ?
N32 C108 C106 111.5(2) . . ?
N42 C108 C106 111.4(2) . . ?
N32 C108 H108 108.1 . . ?
N42 C108 H108 108.1 . . ?
C106 C108 H108 108.1 . . ?
C13 N11 N12 104.7(2) . . ?
C13 N11 Cu1 132.25(18) . . ?
N12 N11 Cu1 121.93(16) . . ?
C11 N12 N11 111.6(2) . . ?
C11 N12 C101 129.2(2) . . ?
N11 N12 C101 119.1(2) . . ?
C23 N21 N22 105.2(2) . . ?
C23 N21 Cu1 129.20(19) . . ?
N22 N21 Cu1 123.29(17) . . ?
C21 N22 N21 111.0(2) . . ?
C21 N22 C101 128.4(2) . . ?
N21 N22 C101 120.6(2) . . ?
C33 N31 N32 104.6(2) . . ?
C33 N31 Cu1 131.48(18) . 2_656 ?
N32 N31 Cu1 120.72(17) . 2_656 ?
C31 N32 N31 111.4(2) . . ?
C31 N32 C108 129.9(2) . . ?
N31 N32 C108 118.6(2) . . ?
C43 N41 N42 104.8(2) . . ?
C43 N41 Cu1 130.0(2) . 2_656 ?
N42 N41 Cu1 124.21(17) . 2_656 ?
C41 N42 N41 111.2(2) . . ?
C41 N42 C108 129.0(2) . . ?
N41 N42 C108 119.7(2) . . ?
F2 Cu2 N61 89.61(6) . . ?
F2 Cu2 N81 92.22(6) . 2_765 ?
N61 Cu2 N81 178.04(9) . 2_765 ?
F2 Cu2 N71 135.80(6) . 2_765 ?
N61 Cu2 N71 90.18(8) . 2_765 ?
N81 Cu2 N71 88.01(8) 2_765 2_765 ?
F2 Cu2 N51 131.11(6) . . ?
N61 Cu2 N51 88.32(8) . . ?
N81 Cu2 N51 91.01(8) 2_765 . ?
N71 Cu2 N51 93.06(8) 2_765 . ?
Cu2 F2 Cu2 179.999(1) . 2_765 ?
N52 C51 C52 106.7(3) . . ?
N52 C51 H51 126.6 . . ?
C52 C51 H51 126.6 . . ?
C51 C52 C53 105.8(3) . . ?
C51 C52 H52 127.1 . . ?
C53 C52 H52 127.1 . . ?
N51 C53 C52 111.1(3) . . ?
N51 C53 H53 124.5 . . ?
C52 C53 H53 124.5 . . ?
N62 C61 C62 107.9(2) . . ?
N62 C61 H61 126.0 . . ?
C62 C61 H61 126.0 . . ?
C61 C62 C63 105.0(2) . . ?
C61 C62 H62 127.5 . . ?
C63 C62 H62 127.5 . . ?
N61 C63 C62 111.1(2) . . ?
N61 C63 H63 124.5 . . ?
C62 C63 H63 124.5 . . ?
N72 C71 C72 107.1(2) . . ?
N72 C71 H71 126.5 . . ?
C72 C71 H71 126.5 . . ?
C71 C72 C73 105.9(3) . . ?
C71 C72 H72 127.1 . . ?
C73 C72 H72 127.1 . . ?
N71 C73 C72 111.1(2) . . ?
N71 C73 H73 124.5 . . ?
C72 C73 H73 124.5 . . ?
N82 C81 C82 107.7(2) . . ?
N82 C81 H81 126.1 . . ?
C82 C81 H81 126.1 . . ?
C81 C82 C83 105.4(2) . . ?
C81 C82 H82 127.3 . . ?
C83 C82 H82 127.3 . . ?
N81 C83 C82 110.7(2) . . ?
N81 C83 H83 124.7 . . ?
C82 C83 H83 124.7 . . ?
N52 C111 N62 109.5(2) . . ?
N52 C111 C112 111.6(2) . . ?
N62 C111 C112 111.7(2) . . ?
N52 C111 H111 108.0 . . ?
N62 C111 H111 108.0 . . ?
C112 C111 H111 108.0 . . ?
C117 C112 C113 119.4(2) . . ?
C117 C112 C111 118.9(2) . . ?
C113 C112 C111 121.8(2) . . ?
C114 C113 C112 119.6(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 121.0(2) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C116 C115 C114 119.1(3) . . ?
C116 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
C117 C116 C115 120.3(2) . . ?
C117 C116 C118 119.3(2) . . ?
C115 C116 C118 120.4(2) . . ?
C116 C117 C112 120.7(2) . . ?
C116 C117 H117 119.7 . . ?
C112 C117 H117 119.7 . . ?
N72 C118 N82 109.5(2) . . ?
N72 C118 C116 111.8(2) . . ?
N82 C118 C116 110.1(2) . . ?
N72 C118 H118 108.5 . . ?
N82 C118 H118 108.5 . . ?
C116 C118 H118 108.5 . . ?
C53 N51 N52 104.4(2) . . ?
C53 N51 Cu2 131.57(18) . . ?
N52 N51 Cu2 120.00(15) . . ?
C51 N52 N51 112.0(2) . . ?
C51 N52 C111 129.3(2) . . ?
N51 N52 C111 118.64(19) . . ?
C63 N61 N62 105.33(19) . . ?
C63 N61 Cu2 130.21(17) . . ?
N62 N61 Cu2 124.26(15) . . ?
C61 N62 N61 110.7(2) . . ?
C61 N62 C111 128.6(2) . . ?
N61 N62 C111 120.38(18) . . ?
C73 N71 N72 104.9(2) . . ?
C73 N71 Cu2 130.73(17) . 2_765 ?
N72 N71 Cu2 122.00(16) . 2_765 ?
C71 N72 N71 111.1(2) . . ?
C71 N72 C118 130.3(2) . . ?
N71 N72 C118 118.6(2) . . ?
C83 N81 N82 105.7(2) . . ?
C83 N81 Cu2 130.66(18) . 2_765 ?
N82 N81 Cu2 123.68(16) . 2_765 ?
C81 N82 N81 110.5(2) . . ?
C81 N82 C118 128.6(2) . . ?
N81 N82 C118 119.93(19) . . ?
F14 B1 F12 110.7(3) . . ?
F14 B1 F13 109.7(3) . . ?
F12 B1 F13 109.1(3) . . ?
F14 B1 F11 109.4(3) . . ?
F12 B1 F11 109.4(3) . . ?
F13 B1 F11 108.4(2) . . ?
F21 B2 F24 111.1(3) . . ?
F21 B2 F23 110.2(3) . . ?
F24 B2 F23 109.1(3) . . ?
F21 B2 F22 109.6(3) . . ?
F24 B2 F22 110.1(3) . . ?
F23 B2 F22 106.5(3) . . ?
F33A B3A F31A 110.4(7) . . ?
F33A B3A F32A 107.8(5) . . ?
F31A B3A F32A 111.2(7) . . ?
F33A B3A F34A 108.7(6) . . ?
F31A B3A F34A 109.3(8) . . ?
F32A B3A F34A 109.4(6) . . ?
F33B B3B F34B 111.1(12) . . ?
F33B B3B F31B 107.8(14) . . ?
F34B B3B F31B 108.2(14) . . ?
F33B B3B F32B 107.3(8) . . ?
F34B B3B F32B 109.0(10) . . ?
F31B B3B F32B 113.3(13) . . ?
O1S C1S C2S 122.1(3) . . ?
O1S C1S C3S 120.9(3) . . ?
C2S C1S C3S 117.0(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S C5S 121.2(3) . . ?
O2S C4S C6S 121.3(3) . . ?
C5S C4S C6S 117.5(3) . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C6S H6S1 109.5 . . ?
C4S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C4S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C7S C7S O3S 174(3) 2_666 . ?
C7S C7S C8S 71.3(15) 2_666 2_666 ?
O3S C7S C8S 111.8(14) . 2_666 ?
C7S C7S C8S 61.0(13) 2_666 . ?
O3S C7S C8S 115.7(14) . . ?
C8S C7S C8S 132.3(12) 2_666 . ?
C7S C8S C7S 47.7(12) 2_666 . ?
C7S C8S H8SA 63.7 2_666 . ?
C7S C8S H8SA 111.1 . . ?
C7S C8S H8SB 119.7 2_666 . ?
C7S C8S H8SB 108.0 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 129.9 2_666 . ?
C7S C8S H8SC 109.2 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
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 F1 1.9194(3) . ?
Cu1 N21 1.977(2) . ?
Cu1 N41 1.978(2) 2_656 ?
Cu1 N11 2.117(2) . ?
Cu1 N31 2.131(2) 2_656 ?
F1 Cu1 1.9194(3) 2_656 ?
C11 N12 1.347(3) . ?
C11 C12 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 N11 1.331(3) . ?
C13 H13 0.9500 . ?
C21 N22 1.348(3) . ?
C21 C22 1.374(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 N21 1.337(3) . ?
C23 H23 0.9500 . ?
C31 N32 1.346(3) . ?
C31 C32 1.360(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 N31 1.332(3) . ?
C33 H33 0.9500 . ?
C41 N42 1.340(3) . ?
C41 C42 1.368(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 N41 1.331(3) . ?
C43 H43 0.9500 . ?
C101 N12 1.449(3) . ?
C101 N22 1.450(3) . ?
C101 C102 1.523(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.386(4) . ?
C102 C107 1.387(3) . ?
C103 C104 1.387(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.389(4) . ?
C106 C108 1.524(3) . ?
C107 H107 0.9500 . ?
C108 N32 1.446(3) . ?
C108 N42 1.452(3) . ?
C108 H108 1.0000 . ?
N11 N12 1.357(3) . ?
N21 N22 1.366(3) . ?
N31 N32 1.359(3) . ?
N31 Cu1 2.131(2) 2_656 ?
N41 N42 1.364(3) . ?
N41 Cu1 1.978(2) 2_656 ?
Cu2 F2 1.9574(3) . ?
Cu2 N61 1.9767(19) . ?
Cu2 N81 1.9815(19) 2_765 ?
Cu2 N71 2.076(2) 2_765 ?
Cu2 N51 2.165(2) . ?
F2 Cu2 1.9574(3) 2_765 ?
C51 N52 1.347(3) . ?
C51 C52 1.360(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(4) . ?
C52 H52 0.9500 . ?
C53 N51 1.335(3) . ?
C53 H53 0.9500 . ?
C61 N62 1.342(3) . ?
C61 C62 1.365(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(3) . ?
C62 H62 0.9500 . ?
C63 N61 1.329(3) . ?
C63 H63 0.9500 . ?
C71 N72 1.345(3) . ?
C71 C72 1.361(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.382(4) . ?
C72 H72 0.9500 . ?
C73 N71 1.328(3) . ?
C73 H73 0.9500 . ?
C81 N82 1.350(3) . ?
C81 C82 1.360(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.397(4) . ?
C82 H82 0.9500 . ?
C83 N81 1.328(3) . ?
C83 H83 0.9500 . ?
C111 N52 1.445(3) . ?
C111 N62 1.459(3) . ?
C111 C112 1.521(3) . ?
C111 H111 1.0000 . ?
C112 C117 1.385(3) . ?
C112 C113 1.392(3) . ?
C113 C114 1.380(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.384(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.377(3) . ?
C116 C118 1.524(3) . ?
C117 H117 0.9500 . ?
C118 N72 1.448(3) . ?
C118 N82 1.455(3) . ?
C118 H118 1.0000 . ?
N51 N52 1.356(3) . ?
N61 N62 1.362(3) . ?
N71 N72 1.363(3) . ?
N71 Cu2 2.076(2) 2_765 ?
N81 N82 1.363(3) . ?
N81 Cu2 1.9814(19) 2_765 ?
B1 F14 1.380(4) . ?
B1 F12 1.387(3) . ?
B1 F13 1.392(4) . ?
B1 F11 1.392(4) . ?
B2 F21 1.366(4) . ?
B2 F24 1.369(4) . ?
B2 F23 1.373(4) . ?
B2 F22 1.386(4) . ?
B3A F33A 1.379(7) . ?
B3A F31A 1.391(9) . ?
B3A F32A 1.393(7) . ?
B3A F34A 1.395(8) . ?
B3B F33B 1.384(10) . ?
B3B F34B 1.386(12) . ?
B3B F31B 1.389(13) . ?
B3B F32B 1.391(11) . ?
C1S O1S 1.212(3) . ?
C1S C2S 1.483(4) . ?
C1S C3S 1.500(4) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S O2S 1.204(3) . ?
C4S C5S 1.490(4) . ?
C4S C6S 1.498(4) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C7S 1.10(3) 2_666 ?
C7S O3S 1.191(13) . ?
C7S C8S 1.297(17) 2_666 ?
C7S C8S 1.406(14) . ?
C8S C7S 1.298(17) 2_666 ?
C8S H8SA 0.9599 . ?
C8S H8SB 0.9601 . ?
C8S H8SC 0.9600 . ?
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
N12 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 N11 0.5(3) . . . . ?
N22 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 N21 -0.1(3) . . . . ?
N32 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 N31 -0.6(3) . . . . ?
N42 C41 C42 C43 0.4(3) . . . . ?
C41 C42 C43 N41 -0.6(3) . . . . ?
N12 C101 C102 C103 -30.7(3) . . . . ?
N22 C101 C102 C103 -153.1(2) . . . . ?
N12 C101 C102 C107 150.4(2) . . . . ?
N22 C101 C102 C107 28.0(3) . . . . ?
C107 C102 C103 C104 -1.7(4) . . . . ?
C101 C102 C103 C104 179.4(2) . . . . ?
C102 C103 C104 C105 0.0(4) . . . . ?
C103 C104 C105 C106 1.1(4) . . . . ?
C104 C105 C106 C107 -0.6(4) . . . . ?
C104 C105 C106 C108 179.5(2) . . . . ?
C103 C102 C107 C106 2.2(4) . . . . ?
C101 C102 C107 C106 -178.9(2) . . . . ?
C105 C106 C107 C102 -1.1(4) . . . . ?
C108 C106 C107 C102 178.9(2) . . . . ?
C105 C106 C108 N32 29.2(3) . . . . ?
C107 C106 C108 N32 -150.8(2) . . . . ?
C105 C106 C108 N42 151.9(2) . . . . ?
C107 C106 C108 N42 -28.1(3) . . . . ?
C12 C13 N11 N12 -1.0(3) . . . . ?
C12 C13 N11 Cu1 -168.65(19) . . . . ?
F1 Cu1 N11 C13 -129.1(2) . . . . ?
N21 Cu1 N11 C13 140.1(3) . . . . ?
N41 Cu1 N11 C13 -38.7(3) 2_656 . . . ?
N31 Cu1 N11 C13 50.1(3) 2_656 . . . ?
F1 Cu1 N11 N12 65.1(2) . . . . ?
N21 Cu1 N11 N12 -25.74(19) . . . . ?
N41 Cu1 N11 N12 155.39(19) 2_656 . . . ?
N31 Cu1 N11 N12 -115.74(19) 2_656 . . . ?
C12 C11 N12 N11 -0.9(3) . . . . ?
C12 C11 N12 C101 -178.4(2) . . . . ?
C13 N11 N12 C11 1.2(3) . . . . ?
Cu1 N11 N12 C11 170.41(17) . . . . ?
C13 N11 N12 C101 179.0(2) . . . . ?
Cu1 N11 N12 C101 -11.8(3) . . . . ?
N22 C101 N12 C11 -122.0(3) . . . . ?
C102 C101 N12 C11 113.8(3) . . . . ?
N22 C101 N12 N11 60.7(3) . . . . ?
C102 C101 N12 N11 -63.6(3) . . . . ?
C22 C23 N21 N22 0.0(3) . . . . ?
C22 C23 N21 Cu1 163.0(2) . . . . ?
F1 Cu1 N21 C23 89.1(2) . . . . ?
N11 Cu1 N21 C23 -137.0(2) . . . . ?
N31 Cu1 N21 C23 -44.5(2) 2_656 . . . ?
F1 Cu1 N21 N22 -110.57(19) . . . . ?
N11 Cu1 N21 N22 23.34(19) . . . . ?
N31 Cu1 N21 N22 115.85(19) 2_656 . . . ?
C22 C21 N22 N21 -0.2(3) . . . . ?
C22 C21 N22 C101 179.4(2) . . . . ?
C23 N21 N22 C21 0.1(3) . . . . ?
Cu1 N21 N22 C21 -164.18(18) . . . . ?
C23 N21 N22 C101 -179.5(2) . . . . ?
Cu1 N21 N22 C101 16.2(3) . . . . ?
N12 C101 N22 C21 115.3(3) . . . . ?
C102 C101 N22 C21 -121.2(3) . . . . ?
N12 C101 N22 N21 -65.1(3) . . . . ?
C102 C101 N22 N21 58.3(3) . . . . ?
C32 C33 N31 N32 0.4(3) . . . . ?
C32 C33 N31 Cu1 159.7(2) . . . 2_656 ?
C32 C31 N32 N31 -0.3(3) . . . . ?
C32 C31 N32 C108 176.5(3) . . . . ?
C33 N31 N32 C31 0.0(3) . . . . ?
Cu1 N31 N32 C31 -162.08(17) 2_656 . . . ?
C33 N31 N32 C108 -177.3(2) . . . . ?
Cu1 N31 N32 C108 20.7(3) 2_656 . . . ?
N42 C108 N32 C31 116.8(3) . . . . ?
C106 C108 N32 C31 -119.4(3) . . . . ?
N42 C108 N32 N31 -66.6(3) . . . . ?
C106 C108 N32 N31 57.2(3) . . . . ?
C42 C43 N41 N42 0.5(3) . . . . ?
C42 C43 N41 Cu1 -168.32(19) . . . 2_656 ?
C42 C41 N42 N41 -0.1(3) . . . . ?
C42 C41 N42 C108 -175.8(2) . . . . ?
C43 N41 N42 C41 -0.3(3) . . . . ?
Cu1 N41 N42 C41 169.41(17) 2_656 . . . ?
C43 N41 N42 C108 175.9(2) . . . . ?
Cu1 N41 N42 C108 -14.4(3) 2_656 . . . ?
N32 C108 N42 C41 -120.3(3) . . . . ?
C106 C108 N42 C41 115.8(3) . . . . ?
N32 C108 N42 N41 64.2(3) . . . . ?
C106 C108 N42 N41 -59.6(3) . . . . ?
N52 C51 C52 C53 -0.4(3) . . . . ?
C51 C52 C53 N51 0.7(3) . . . . ?
N62 C61 C62 C63 0.4(3) . . . . ?
C61 C62 C63 N61 -1.1(3) . . . . ?
N72 C71 C72 C73 -0.3(3) . . . . ?
C71 C72 C73 N71 -0.3(3) . . . . ?
N82 C81 C82 C83 0.4(3) . . . . ?
C81 C82 C83 N81 0.9(3) . . . . ?
N52 C111 C112 C117 155.6(2) . . . . ?
N62 C111 C112 C117 32.7(3) . . . . ?
N52 C111 C112 C113 -24.1(3) . . . . ?
N62 C111 C112 C113 -147.0(2) . . . . ?
C117 C112 C113 C114 -0.9(3) . . . . ?
C111 C112 C113 C114 178.8(2) . . . . ?
C112 C113 C114 C115 0.2(4) . . . . ?
C113 C114 C115 C116 0.3(4) . . . . ?
C114 C115 C116 C117 -0.1(4) . . . . ?
C114 C115 C116 C118 -178.9(2) . . . . ?
C115 C116 C117 C112 -0.6(3) . . . . ?
C118 C116 C117 C112 178.3(2) . . . . ?
C113 C112 C117 C116 1.1(3) . . . . ?
C111 C112 C117 C116 -178.6(2) . . . . ?
C117 C116 C118 N72 -151.4(2) . . . . ?
C115 C116 C118 N72 27.4(3) . . . . ?
C117 C116 C118 N82 -29.5(3) . . . . ?
C115 C116 C118 N82 149.3(2) . . . . ?
C52 C53 N51 N52 -0.6(3) . . . . ?
C52 C53 N51 Cu2 -157.3(2) . . . . ?
F2 Cu2 N51 C53 -137.5(2) . . . . ?
N61 Cu2 N51 C53 134.5(3) . . . . ?
N81 Cu2 N51 C53 -43.7(3) 2_765 . . . ?
N71 Cu2 N51 C53 44.4(3) 2_765 . . . ?
F2 Cu2 N51 N52 68.8(2) . . . . ?
N61 Cu2 N51 N52 -19.26(19) . . . . ?
N81 Cu2 N51 N52 162.58(18) 2_765 . . . ?
N71 Cu2 N51 N52 -109.36(18) 2_765 . . . ?
C52 C51 N52 N51 0.1(3) . . . . ?
C52 C51 N52 C111 -177.2(3) . . . . ?
C53 N51 N52 C51 0.3(3) . . . . ?
Cu2 N51 N52 C51 160.29(18) . . . . ?
C53 N51 N52 C111 177.9(2) . . . . ?
Cu2 N51 N52 C111 -22.1(3) . . . . ?
N62 C111 N52 C51 -115.3(3) . . . . ?
C112 C111 N52 C51 120.5(3) . . . . ?
N62 C111 N52 N51 67.5(3) . . . . ?
C112 C111 N52 N51 -56.6(3) . . . . ?
C62 C63 N61 N62 1.4(3) . . . . ?
C62 C63 N61 Cu2 176.35(18) . . . . ?
F2 Cu2 N61 C63 79.8(2) . . . . ?
N71 Cu2 N61 C63 -56.0(2) 2_765 . . . ?
N51 Cu2 N61 C63 -149.0(2) . . . . ?
F2 Cu2 N61 N62 -106.06(18) . . . . ?
N71 Cu2 N61 N62 118.14(19) 2_765 . . . ?
N51 Cu2 N61 N62 25.08(19) . . . . ?
C62 C61 N62 N61 0.5(3) . . . . ?
C62 C61 N62 C111 173.3(2) . . . . ?
C63 N61 N62 C61 -1.2(3) . . . . ?
Cu2 N61 N62 C61 -176.50(17) . . . . ?
C63 N61 N62 C111 -174.6(2) . . . . ?
Cu2 N61 N62 C111 10.0(3) . . . . ?
N52 C111 N62 C61 125.6(3) . . . . ?
C112 C111 N62 C61 -110.3(3) . . . . ?
N52 C111 N62 N61 -62.3(3) . . . . ?
C112 C111 N62 N61 61.8(3) . . . . ?
C72 C73 N71 N72 0.8(3) . . . . ?
C72 C73 N71 Cu2 163.1(2) . . . 2_765 ?
C72 C71 N72 N71 0.8(3) . . . . ?
C72 C71 N72 C118 179.8(3) . . . . ?
C73 N71 N72 C71 -1.0(3) . . . . ?
Cu2 N71 N72 C71 -165.29(19) 2_765 . . . ?
C73 N71 N72 C118 179.9(2) . . . . ?
Cu2 N71 N72 C118 15.6(3) 2_765 . . . ?
N82 C118 N72 C71 117.6(3) . . . . ?
C116 C118 N72 C71 -120.2(3) . . . . ?
N82 C118 N72 N71 -63.5(3) . . . . ?
C116 C118 N72 N71 58.7(3) . . . . ?
C82 C83 N81 N82 -1.8(3) . . . . ?
C82 C83 N81 Cu2 179.26(18) . . . 2_765 ?
C82 C81 N82 N81 -1.6(3) . . . . ?
C82 C81 N82 C118 -170.2(2) . . . . ?
C83 N81 N82 C81 2.1(3) . . . . ?
Cu2 N81 N82 C81 -178.89(17) 2_765 . . . ?
C83 N81 N82 C118 171.8(2) . . . . ?
Cu2 N81 N82 C118 -9.2(3) 2_765 . . . ?
N72 C118 N82 C81 -131.3(3) . . . . ?
C116 C118 N82 C81 105.4(3) . . . . ?
N72 C118 N82 N81 61.0(3) . . . . ?
C116 C118 N82 N81 -62.2(3) . . . . ?
