#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303588.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_4303588
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), 0.71(H2 O)'
_chemical_formula_sum            'C40 H37.41 B3 Cu2 F13 N16 O0.71'
_chemical_formula_weight         1160.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2515(5)
_cell_length_b                   41.947(2)
_cell_length_c                   11.6474(6)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.663
_cell_measurement_theta_min      2.272
_cell_volume                     4844.2(4)
_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      150(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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51661
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0684
_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)+(0.0553P)²+10.7326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                5897
_reflns_number_total             8697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901352p_si_001_1.cif
_cod_data_source_block           Cu071H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4844.1(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4303588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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 0.37723(7) 0.529345(17) 0.40116(6) 0.0347(2) Uani 1 1 d . . .
F1 F 0.5000 0.5000 0.5000 0.0664(16) Uani 1 2 d S . .
C11 C 0.1934(6) 0.52939(15) 0.0323(5) 0.0425(14) Uani 1 1 d . . .
H11 H 0.1384 0.5189 -0.0351 0.051 Uiso 1 1 calc R . .
C12 C 0.2313(7) 0.56019(16) 0.0381(6) 0.0513(17) Uani 1 1 d . . .
H12 H 0.2084 0.5757 -0.0233 0.062 Uiso 1 1 calc R . .
C13 C 0.3109(6) 0.56456(15) 0.1524(6) 0.0471(16) Uani 1 1 d . . .
H13 H 0.3519 0.5842 0.1823 0.057 Uiso 1 1 calc R . .
C21 C 0.0791(6) 0.46155(15) 0.2839(6) 0.0465(16) Uani 1 1 d . . .
H21 H 0.0281 0.4479 0.2238 0.056 Uiso 1 1 calc R . .
C22 C 0.0670(6) 0.46408(16) 0.3986(6) 0.0499(17) Uani 1 1 d . . .
H22 H 0.0066 0.4527 0.4334 0.060 Uiso 1 1 calc R . .
C23 C 0.1616(6) 0.48667(15) 0.4529(6) 0.0442(15) Uani 1 1 d . . .
H23 H 0.1751 0.4938 0.5325 0.053 Uiso 1 1 calc R . .
C31 C 0.7990(7) 0.38572(17) 0.5176(6) 0.0537(17) Uani 1 1 d . . .
H31 H 0.7889 0.3648 0.4849 0.064 Uiso 1 1 calc R . .
C32 C 0.9132(7) 0.39869(17) 0.5861(7) 0.0593(19) Uani 1 1 d . . .
H32 H 0.9989 0.3887 0.6119 0.071 Uiso 1 1 calc R . .
C33 C 0.8801(6) 0.42901(16) 0.6106(6) 0.0471(16) Uani 1 1 d . . .
H33 H 0.9414 0.4438 0.6575 0.057 Uiso 1 1 calc R . .
C41 C 0.3720(6) 0.39209(14) 0.5273(5) 0.0436(15) Uani 1 1 d . . .
H41 H 0.3469 0.3721 0.4896 0.052 Uiso 1 1 calc R . .
C42 C 0.3127(6) 0.40659(14) 0.6043(5) 0.0436(15) Uani 1 1 d . . .
H42 H 0.2386 0.3989 0.6315 0.052 Uiso 1 1 calc R . .
C43 C 0.3824(6) 0.43496(14) 0.6357(5) 0.0415(15) Uani 1 1 d . . .
H43 H 0.3630 0.4502 0.6896 0.050 Uiso 1 1 calc R . .
C111 C 0.2441(6) 0.48317(13) 0.1756(5) 0.0357(13) Uani 1 1 d . . .
H111 H 0.1900 0.4704 0.1075 0.043 Uiso 1 1 calc R . .
C112 C 0.3847(6) 0.46903(15) 0.2143(5) 0.0377(14) Uani 1 1 d . . .
C113 C 0.4870(6) 0.47943(15) 0.1651(5) 0.0430(15) Uani 1 1 d . . .
H113 H 0.4707 0.4958 0.1068 0.052 Uiso 1 1 calc R . .
C114 C 0.6125(7) 0.46563(17) 0.2023(6) 0.0540(18) Uani 1 1 d . . .
H114 H 0.6827 0.4725 0.1681 0.065 Uiso 1 1 calc R . .
C115 C 0.6389(6) 0.44208(16) 0.2881(6) 0.0499(17) Uani 1 1 d . . .
H115 H 0.7264 0.4330 0.3130 0.060 Uiso 1 1 calc R . .
C116 C 0.5363(6) 0.43188(13) 0.3376(5) 0.0376(14) Uani 1 1 d . . .
C117 C 0.4093(6) 0.44505(13) 0.2993(5) 0.0360(13) Uani 1 1 d . . .
H117 H 0.3383 0.4377 0.3313 0.043 Uiso 1 1 calc R . .
C118 C 0.5634(6) 0.40709(14) 0.4351(5) 0.0411(14) Uani 1 1 d . . .
H118 H 0.5465 0.3856 0.3972 0.049 Uiso 1 1 calc R . .
N11 N 0.3224(5) 0.53761(11) 0.2151(4) 0.0421(12) Uani 1 1 d . . .
N12 N 0.2468(5) 0.51622(11) 0.1380(4) 0.0357(11) Uani 1 1 d . . .
N21 N 0.2310(4) 0.49703(11) 0.3774(4) 0.0360(11) Uani 1 1 d . . .
N22 N 0.1766(4) 0.48199(11) 0.2727(4) 0.0343(11) Uani 1 1 d . . .
N31 N 0.7510(5) 0.43527(12) 0.5602(4) 0.0397(12) Uani 1 1 d . . .
N32 N 0.7024(5) 0.40817(12) 0.5048(4) 0.0434(13) Uani 1 1 d . . .
N41 N 0.4803(4) 0.43788(11) 0.5798(4) 0.0357(11) Uani 1 1 d . . .
N42 N 0.4733(5) 0.41101(11) 0.5133(4) 0.0362(11) Uani 1 1 d . . .
Cu2 Cu 0.74721(7) 0.203234(18) 0.93099(6) 0.0378(2) Uani 1 1 d . . .
F2 F 0.7432(4) 0.2500 0.9299(4) 0.0442(12) Uani 1 2 d S . .
C51 C 1.0679(7) 0.13639(16) 0.9765(6) 0.0543(18) Uani 1 1 d . . .
H51 H 1.1531 0.1291 1.0222 0.065 Uiso 1 1 calc R . .
C52 C 0.9823(7) 0.12045(18) 0.8858(7) 0.062(2) Uani 1 1 d . . .
H52 H 0.9951 0.1000 0.8550 0.075 Uiso 1 1 calc R . .
C53 C 0.8721(6) 0.14073(17) 0.8485(6) 0.0541(18) Uani 1 1 d . . .
H53 H 0.7949 0.1357 0.7864 0.065 Uiso 1 1 calc R . .
C61 C 0.9971(7) 0.19416(17) 1.2669(6) 0.0570(19) Uani 1 1 d . . .
H61 H 1.0826 0.1896 1.3189 0.068 Uiso 1 1 calc R . .
C62 C 0.8834(8) 0.20125(19) 1.2991(6) 0.066(2) Uani 1 1 d . . .
H62 H 0.8721 0.2023 1.3774 0.079 Uiso 1 1 calc R . .
C63 C 0.7869(7) 0.20661(17) 1.1950(6) 0.0603(19) Uani 1 1 d . . .
H63 H 0.6962 0.2124 1.1905 0.072 Uiso 1 1 calc R . .
C71 C 0.4206(6) 0.13699(14) 0.8915(5) 0.0421(15) Uani 1 1 d . . .
H71 H 0.3346 0.1300 0.8464 0.051 Uiso 1 1 calc R . .
C72 C 0.5050(7) 0.12133(15) 0.9849(6) 0.0482(16) Uani 1 1 d . . .
H72 H 0.4895 0.1014 1.0177 0.058 Uiso 1 1 calc R . .
C73 C 0.6164(6) 0.14045(16) 1.0209(6) 0.0479(16) Uani 1 1 d . . .
H73 H 0.6921 0.1354 1.0844 0.057 Uiso 1 1 calc R . .
C81 C 0.4937(6) 0.19307(14) 0.5969(5) 0.0426(15) Uani 1 1 d . . .
H81 H 0.4074 0.1887 0.5459 0.051 Uiso 1 1 calc R . .
C82 C 0.6092(6) 0.19995(17) 0.5620(5) 0.0521(17) Uani 1 1 d . . .
H82 H 0.6191 0.2011 0.4832 0.063 Uiso 1 1 calc R . .
C83 C 0.7076(6) 0.20489(16) 0.6658(5) 0.0473(16) Uani 1 1 d . . .
H83 H 0.7988 0.2100 0.6694 0.057 Uiso 1 1 calc R . .
C121 C 1.0560(6) 0.19074(15) 1.0687(6) 0.0463(16) Uani 1 1 d . . .
H121 H 1.1480 0.1852 1.1182 0.056 Uiso 1 1 calc R . .
C122 C 1.0661(5) 0.22124(15) 1.0031(5) 0.0419(15) Uani 1 1 d . . .
C123 C 1.0791(6) 0.22120(17) 0.8863(6) 0.0479(16) Uani 1 1 d . . .
H123 H 1.0833 0.2017 0.8460 0.057 Uiso 1 1 calc R . .
C124 C 1.0857(8) 0.2500 0.8309(9) 0.056(3) Uani 1 2 d S . .
H124 H 1.0952 0.2500 0.7518 0.067 Uiso 1 2 calc SR . .
C125 C 1.0612(7) 0.2500 1.0599(7) 0.039(2) Uani 1 2 d S . .
H125 H 1.0543 0.2500 1.1397 0.047 Uiso 1 2 calc SR . .
C126 C 0.4372(5) 0.19066(13) 0.7950(5) 0.0339(13) Uani 1 1 d . . .
H126 H 0.3448 0.1852 0.7459 0.041 Uiso 1 1 calc R . .
C127 C 0.4280(5) 0.22139(13) 0.8597(5) 0.0307(13) Uani 1 1 d . . .
C128 C 0.4164(5) 0.22153(15) 0.9760(5) 0.0370(14) Uani 1 1 d . . .
H128 H 0.4135 0.2019 1.0162 0.044 Uiso 1 1 calc R . .
C129 C 0.4092(7) 0.2500 1.0336(7) 0.0359(19) Uani 1 2 d S . .
H129 H 0.3992 0.2500 1.1125 0.043 Uiso 1 2 calc SR . .
C130 C 0.4325(7) 0.2500 0.8018(7) 0.0323(18) Uani 1 2 d S . .
H130 H 0.4388 0.2500 0.7218 0.039 Uiso 1 2 calc SR . .
N51 N 0.8870(5) 0.16763(13) 0.9089(5) 0.0496(14) Uani 1 1 d . . .
N52 N 1.0084(5) 0.16462(13) 0.9891(5) 0.0483(13) Uani 1 1 d . . .
N61 N 0.8370(5) 0.20267(12) 1.1021(4) 0.0410(12) Uani 1 1 d . . .
N62 N 0.9673(5) 0.19478(12) 1.1475(4) 0.0423(12) Uani 1 1 d . . .
N71 N 0.6059(5) 0.16692(12) 0.9565(4) 0.0396(12) Uani 1 1 d . . .
N72 N 0.4842(4) 0.16436(11) 0.8765(4) 0.0340(11) Uani 1 1 d . . .
N81 N 0.6580(4) 0.20159(11) 0.7601(4) 0.0374(11) Uani 1 1 d . . .
N82 N 0.5254(4) 0.19375(11) 0.7158(4) 0.0339(11) Uani 1 1 d . . .
B2 B 0.0954(7) 0.17499(18) 0.5906(7) 0.0486(19) Uani 1 1 d D . .
F21 F -0.0358(3) 0.18249(10) 0.5800(3) 0.0594(10) Uani 1 1 d D . .
F22 F 0.1703(4) 0.20157(12) 0.5860(5) 0.114(2) Uani 1 1 d D . .
F23 F 0.1481(3) 0.15886(9) 0.6971(3) 0.0578(10) Uani 1 1 d D . .
F24 F 0.1044(5) 0.15497(12) 0.4988(4) 0.1037(19) Uani 1 1 d D . .
B1A B 0.4223(13) 0.1691(3) 0.2599(12) 0.041(3) Uiso 0.40 1 d PD A 1
F11A F 0.5441(9) 0.1542(3) 0.2836(10) 0.049(3) Uiso 0.40 1 d PD A 1
F12A F 0.3397(17) 0.1615(4) 0.3317(14) 0.097(7) Uiso 0.40 1 d PD A 1
F13A F 0.3515(8) 0.1619(3) 0.1419(7) 0.031(2) Uiso 0.40 1 d PD A 1
F14A F 0.4445(16) 0.2019(3) 0.2574(13) 0.115(5) Uiso 0.40 1 d PD A 1
B1B B 0.3856(12) 0.1577(3) 0.2566(11) 0.041(3) Uiso 0.45 1 d PD B 2
F11B F 0.3422(8) 0.12715(19) 0.2394(8) 0.059(2) Uiso 0.45 1 d PD B 2
F12B F 0.3558(9) 0.1757(3) 0.1555(8) 0.058(3) Uiso 0.45 1 d PD B 2
F13B F 0.5260(8) 0.1594(2) 0.3135(8) 0.039(2) Uiso 0.45 1 d PD B 2
F14B F 0.3289(10) 0.1735(2) 0.3388(8) 0.052(3) Uiso 0.45 1 d PD B 2
B1C B 0.401(2) 0.1680(6) 0.257(2) 0.041(3) Uiso 0.15 1 d PD C 3
F11C F 0.344(3) 0.1455(7) 0.178(2) 0.074(9) Uiso 0.15 1 d PD C 3
F12C F 0.356(3) 0.1983(5) 0.229(2) 0.078(9) Uiso 0.15 1 d PD C 3
F13C F 0.543(2) 0.1675(8) 0.279(3) 0.093(15) Uiso 0.15 1 d PD C 3
F14C F 0.382(3) 0.1620(6) 0.3693(18) 0.042(7) Uiso 0.15 1 d PD C 3
B3A B 0.1814(9) 0.4564(2) 0.8472(8) 0.0446(19) Uani 0.85 1 d P D 4
F31A F 0.3052(5) 0.46741(14) 0.9104(7) 0.0601(18) Uani 0.85 1 d P D 4
F32A F 0.1461(6) 0.47391(16) 0.7432(5) 0.0992(19) Uani 0.85 1 d P D 4
F33A F 0.1890(7) 0.42583(15) 0.8119(7) 0.083(2) Uani 0.85 1 d P D 4
F34A F 0.0858(5) 0.46119(15) 0.9073(5) 0.0810(17) Uani 0.85 1 d P D 4
B3B B 0.190(3) 0.4554(7) 0.869(2) 0.0446(19) Uani 0.15 1 d PD D 4
F31B F 0.311(3) 0.4698(12) 0.880(4) 0.16(4) Uiso 0.15 1 d PD D 4
F32B F 0.177(3) 0.4384(7) 0.965(2) 0.077(8) Uiso 0.15 1 d PD D 4
F33B F 0.163(4) 0.4349(8) 0.769(2) 0.064(13) Uiso 0.15 1 d PD D 4
F34B F 0.088(3) 0.4779(6) 0.834(3) 0.080(9) Uiso 0.15 1 d PD D 4
O1 O 1.060(2) 0.1163(5) 0.2720(18) 0.141(8) Uiso 0.403(16) 1 d P . .
O2 O 0.920(3) 0.1130(6) 0.238(2) 0.141(8) Uiso 0.307(14) 1 d P . .
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 N41 91.45(14) . 3_666 ?
F1 Cu1 N21 90.14(14) . . ?
N41 Cu1 N21 178.3(2) 3_666 . ?
F1 Cu1 N31 132.33(13) . 3_666 ?
N41 Cu1 N31 88.26(19) 3_666 3_666 ?
N21 Cu1 N31 91.18(19) . 3_666 ?
F1 Cu1 N11 132.79(14) . . ?
N41 Cu1 N11 89.87(18) 3_666 . ?
N21 Cu1 N11 88.54(18) . . ?
N31 Cu1 N11 94.88(19) 3_666 . ?
Cu1 F1 Cu1 180.00(3) 3_666 . ?
N12 C11 C12 107.8(6) . . ?
N12 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
C11 C12 C13 105.5(6) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 H12 127.3 . . ?
N11 C13 C12 111.2(6) . . ?
N11 C13 H13 124.4 . . ?
C12 C13 H13 124.4 . . ?
N22 C21 C22 107.2(5) . . ?
N22 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
C21 C22 C23 105.7(5) . . ?
C21 C22 H22 127.2 . . ?
C23 C22 H22 127.2 . . ?
N21 C23 C22 110.5(6) . . ?
N21 C23 H23 124.8 . . ?
C22 C23 H23 124.8 . . ?
N32 C31 C32 106.6(6) . . ?
N32 C31 H31 126.7 . . ?
C32 C31 H31 126.7 . . ?
C31 C32 C33 105.9(6) . . ?
C31 C32 H32 127.1 . . ?
C33 C32 H32 127.1 . . ?
N31 C33 C32 111.4(6) . . ?
N31 C33 H33 124.3 . . ?
C32 C33 H33 124.3 . . ?
N42 C41 C42 107.8(5) . . ?
N42 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
C41 C42 C43 105.9(5) . . ?
C41 C42 H42 127.1 . . ?
C43 C42 H42 127.1 . . ?
N41 C43 C42 110.5(5) . . ?
N41 C43 H43 124.7 . . ?
C42 C43 H43 124.7 . . ?
N12 C111 N22 108.2(4) . . ?
N12 C111 C112 111.8(5) . . ?
N22 C111 C112 110.9(4) . . ?
N12 C111 H111 108.6 . . ?
N22 C111 H111 108.6 . . ?
C112 C111 H111 108.6 . . ?
C113 C112 C117 120.2(5) . . ?
C113 C112 C111 121.1(5) . . ?
C117 C112 C111 118.8(5) . . ?
C114 C113 C112 118.9(6) . . ?
C114 C113 H113 120.6 . . ?
C112 C113 H113 120.6 . . ?
C113 C114 C115 121.6(6) . . ?
C113 C114 H114 119.2 . . ?
C115 C114 H114 119.2 . . ?
C114 C115 C116 119.4(6) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C117 C116 C115 119.6(6) . . ?
C117 C116 C118 119.8(5) . . ?
C115 C116 C118 120.6(5) . . ?
C116 C117 C112 120.4(5) . . ?
C116 C117 H117 119.8 . . ?
C112 C117 H117 119.8 . . ?
N32 C118 N42 109.5(5) . . ?
N32 C118 C116 111.4(5) . . ?
N42 C118 C116 111.4(5) . . ?
N32 C118 H118 108.1 . . ?
N42 C118 H118 108.1 . . ?
C116 C118 H118 108.1 . . ?
C13 N11 N12 103.9(5) . . ?
C13 N11 Cu1 131.3(4) . . ?
N12 N11 Cu1 121.6(3) . . ?
C11 N12 N11 111.5(5) . . ?
C11 N12 C111 129.6(5) . . ?
N11 N12 C111 118.6(4) . . ?
C23 N21 N22 105.9(5) . . ?
C23 N21 Cu1 129.7(4) . . ?
N22 N21 Cu1 124.3(3) . . ?
C21 N22 N21 110.7(5) . . ?
C21 N22 C111 127.0(5) . . ?
N21 N22 C111 120.6(4) . . ?
C33 N31 N32 104.6(5) . . ?
C33 N31 Cu1 130.6(4) . 3_666 ?
N32 N31 Cu1 121.7(4) . 3_666 ?
N31 N32 C31 111.5(5) . . ?
N31 N32 C118 119.3(5) . . ?
C31 N32 C118 129.1(5) . . ?
C43 N41 N42 105.4(4) . . ?
C43 N41 Cu1 129.4(4) . 3_666 ?
N42 N41 Cu1 124.8(3) . 3_666 ?
C41 N42 N41 110.5(5) . . ?
C41 N42 C118 129.5(5) . . ?
N41 N42 C118 119.9(4) . . ?
F2 Cu2 N81 91.44(19) . . ?
F2 Cu2 N61 91.3(2) . . ?
N81 Cu2 N61 177.3(2) . . ?
F2 Cu2 N51 135.5(2) . . ?
N81 Cu2 N51 90.42(19) . . ?
N61 Cu2 N51 87.6(2) . . ?
F2 Cu2 N71 133.45(18) . . ?
N81 Cu2 N71 87.65(19) . . ?
N61 Cu2 N71 90.56(19) . . ?
N51 Cu2 N71 91.01(19) . . ?
Cu2 F2 Cu2 177.7(3) 4_565 . ?
N52 C51 C52 107.0(6) . . ?
N52 C51 H51 126.5 . . ?
C52 C51 H51 126.5 . . ?
C51 C52 C53 104.7(6) . . ?
C51 C52 H52 127.7 . . ?
C53 C52 H52 127.7 . . ?
N51 C53 C52 112.4(6) . . ?
N51 C53 H53 123.8 . . ?
C52 C53 H53 123.8 . . ?
C62 C61 N62 107.4(6) . . ?
C62 C61 H61 126.3 . . ?
N62 C61 H61 126.3 . . ?
C61 C62 C63 105.7(6) . . ?
C61 C62 H62 127.1 . . ?
C63 C62 H62 127.1 . . ?
N61 C63 C62 111.1(6) . . ?
N61 C63 H63 124.5 . . ?
C62 C63 H63 124.5 . . ?
N72 C71 C72 106.3(5) . . ?
N72 C71 H71 126.9 . . ?
C72 C71 H71 126.9 . . ?
C73 C72 C71 105.7(6) . . ?
C73 C72 H72 127.1 . . ?
C71 C72 H72 127.1 . . ?
N71 C73 C72 112.0(6) . . ?
N71 C73 H73 124.0 . . ?
C72 C73 H73 124.0 . . ?
N82 C81 C82 107.4(5) . . ?
N82 C81 H81 126.3 . . ?
C82 C81 H81 126.3 . . ?
C81 C82 C83 105.4(5) . . ?
C81 C82 H82 127.3 . . ?
C83 C82 H82 127.3 . . ?
N81 C83 C82 111.1(5) . . ?
N81 C83 H83 124.4 . . ?
C82 C83 H83 124.4 . . ?
N52 C121 N62 109.3(5) . . ?
N52 C121 C122 112.1(5) . . ?
N62 C121 C122 110.8(5) . . ?
N52 C121 H121 108.2 . . ?
N62 C121 H121 108.2 . . ?
C122 C121 H121 108.2 . . ?
C125 C122 C123 119.3(6) . . ?
C125 C122 C121 118.9(6) . . ?
C123 C122 C121 121.8(6) . . ?
C124 C123 C122 118.8(7) . . ?
C124 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C123 C124 C123 122.2(9) 4_565 . ?
C123 C124 H124 118.9 4_565 . ?
C123 C124 H124 118.9 . . ?
C122 C125 C122 121.5(8) . 4_565 ?
C122 C125 H125 119.2 . . ?
C122 C125 H125 119.2 4_565 . ?
N82 C126 N72 109.0(4) . . ?
N82 C126 C127 111.7(4) . . ?
N72 C126 C127 112.0(4) . . ?
N82 C126 H126 108.0 . . ?
N72 C126 H126 108.0 . . ?
C127 C126 H126 108.0 . . ?
C130 C127 C128 119.5(6) . . ?
C130 C127 C126 119.0(5) . . ?
C128 C127 C126 121.5(5) . . ?
C129 C128 C127 120.4(6) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C128 C129 C128 119.7(7) 4_565 . ?
C128 C129 H129 120.1 4_565 . ?
C128 C129 H129 120.1 . . ?
C127 C130 C127 120.4(7) 4_565 . ?
C127 C130 H130 119.8 4_565 . ?
C127 C130 H130 119.8 . . ?
C53 N51 N52 104.4(5) . . ?
C53 N51 Cu2 132.4(4) . . ?
N52 N51 Cu2 120.6(4) . . ?
C51 N52 N51 111.4(5) . . ?
C51 N52 C121 130.2(5) . . ?
N51 N52 C121 118.3(5) . . ?
C63 N61 N62 105.2(5) . . ?
C63 N61 Cu2 130.4(4) . . ?
N62 N61 Cu2 124.1(4) . . ?
C61 N62 N61 110.6(5) . . ?
C61 N62 C121 129.4(5) . . ?
N61 N62 C121 119.8(5) . . ?
C73 N71 N72 104.5(5) . . ?
C73 N71 Cu2 134.5(4) . . ?
N72 N71 Cu2 119.3(4) . . ?
C71 N72 N71 111.5(5) . . ?
C71 N72 C126 129.6(5) . . ?
N71 N72 C126 118.8(4) . . ?
C83 N81 N82 105.4(4) . . ?
C83 N81 Cu2 130.9(4) . . ?
N82 N81 Cu2 123.5(3) . . ?
C81 N82 N81 110.6(4) . . ?
C81 N82 C126 128.9(5) . . ?
N81 N82 C126 120.1(4) . . ?
F21 B2 F22 111.3(6) . . ?
F21 B2 F24 109.3(6) . . ?
F22 B2 F24 108.5(6) . . ?
F21 B2 F23 110.1(5) . . ?
F22 B2 F23 109.7(6) . . ?
F24 B2 F23 107.8(5) . . ?
F11A B1A F12A 116.4(13) . . ?
F11A B1A F14A 108.1(12) . . ?
F12A B1A F14A 111.9(12) . . ?
F11A B1A F13A 108.5(10) . . ?
F12A B1A F13A 107.3(11) . . ?
F14A B1A F13A 103.8(12) . . ?
F11B B1B F12B 113.7(10) . . ?
F11B B1B F14B 111.7(10) . . ?
F12B B1B F14B 106.7(9) . . ?
F11B B1B F13B 111.8(9) . . ?
F12B B1B F13B 110.6(10) . . ?
F14B B1B F13B 101.7(9) . . ?
F11C B1C F12C 115.1(18) . . ?
F11C B1C F14C 112.1(17) . . ?
F12C B1C F14C 106.0(15) . . ?
F11C B1C F13C 111.1(16) . . ?
F12C B1C F13C 109.2(17) . . ?
F14C B1C F13C 102.5(16) . . ?
F34A B3A F33A 113.6(8) . . ?
F34A B3A F31A 111.4(7) . . ?
F33A B3A F31A 111.3(8) . . ?
F34A B3A F32A 108.1(8) . . ?
F33A B3A F32A 105.0(8) . . ?
F31A B3A F32A 107.0(7) . . ?
F31B B3B F32B 115.7(19) . . ?
F31B B3B F34B 109.2(19) . . ?
F32B B3B F34B 111.3(17) . . ?
F31B B3B F33B 109.7(18) . . ?
F32B B3B F33B 108.5(17) . . ?
F34B B3B F33B 101.6(17) . . ?
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 1.9205(7) . ?
Cu1 N41 1.977(4) 3_666 ?
Cu1 N21 1.987(5) . ?
Cu1 N31 2.106(5) 3_666 ?
Cu1 N11 2.124(5) . ?
F1 Cu1 1.9204(7) 3_666 ?
C11 N12 1.333(7) . ?
C11 C12 1.346(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(9) . ?
C12 H12 0.9500 . ?
C13 N11 1.335(7) . ?
C13 H13 0.9500 . ?
C21 N22 1.349(7) . ?
C21 C22 1.377(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(9) . ?
C22 H22 0.9500 . ?
C23 N21 1.336(7) . ?
C23 H23 0.9500 . ?
C31 N32 1.347(7) . ?
C31 C32 1.353(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(9) . ?
C32 H32 0.9500 . ?
C33 N31 1.330(7) . ?
C33 H33 0.9500 . ?
C41 N42 1.349(7) . ?
C41 C42 1.350(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(8) . ?
C42 H42 0.9500 . ?
C43 N41 1.334(7) . ?
C43 H43 0.9500 . ?
C111 N12 1.457(7) . ?
C111 N22 1.468(7) . ?
C111 C112 1.517(8) . ?
C111 H111 1.0000 . ?
C112 C113 1.387(8) . ?
C112 C117 1.389(8) . ?
C113 C114 1.377(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.390(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.379(8) . ?
C116 C118 1.513(8) . ?
C117 H117 0.9500 . ?
C118 N32 1.450(7) . ?
C118 N42 1.462(7) . ?
C118 H118 1.0000 . ?
N11 N12 1.363(6) . ?
N21 N22 1.361(6) . ?
N31 N32 1.339(6) . ?
N31 Cu1 2.106(5) 3_666 ?
N41 N42 1.359(6) . ?
N41 Cu1 1.977(4) 3_666 ?
Cu2 F2 1.9621(8) . ?
Cu2 N81 1.969(5) . ?
Cu2 N61 1.972(5) . ?
Cu2 N51 2.130(5) . ?
Cu2 N71 2.174(5) . ?
F2 Cu2 1.9620(8) 4_565 ?
C51 N52 1.357(8) . ?
C51 C52 1.365(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(9) . ?
C52 H52 0.9500 . ?
C53 N51 1.318(8) . ?
C53 H53 0.9500 . ?
C61 C62 1.345(9) . ?
C61 N62 1.346(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(9) . ?
C62 H62 0.9500 . ?
C63 N61 1.320(8) . ?
C63 H63 0.9500 . ?
C71 N72 1.354(7) . ?
C71 C72 1.373(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(9) . ?
C72 H72 0.9500 . ?
C73 N71 1.329(7) . ?
C73 H73 0.9500 . ?
C81 N82 1.340(7) . ?
C81 C82 1.376(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.379(8) . ?
C82 H82 0.9500 . ?
C83 N81 1.330(7) . ?
C83 H83 0.9500 . ?
C121 N52 1.438(8) . ?
C121 N62 1.456(7) . ?
C121 C122 1.507(9) . ?
C121 H121 1.0000 . ?
C122 C125 1.383(7) . ?
C122 C123 1.401(8) . ?
C123 C124 1.380(8) . ?
C123 H123 0.9500 . ?
C124 C123 1.380(8) 4_565 ?
C124 H124 0.9500 . ?
C125 C122 1.383(7) 4_565 ?
C125 H125 0.9500 . ?
C126 N82 1.453(7) . ?
C126 N72 1.455(7) . ?
C126 C127 1.508(8) . ?
C126 H126 1.0000 . ?
C127 C130 1.383(6) . ?
C127 C128 1.390(7) . ?
C128 C129 1.381(7) . ?
C128 H128 0.9500 . ?
C129 C128 1.381(7) 4_565 ?
C129 H129 0.9500 . ?
C130 C127 1.383(6) 4_565 ?
C130 H130 0.9500 . ?
N51 N52 1.358(7) . ?
N61 N62 1.347(6) . ?
N71 N72 1.358(6) . ?
N81 N82 1.366(6) . ?
B2 F21 1.356(7) . ?
B2 F22 1.362(8) . ?
B2 F24 1.381(8) . ?
B2 F23 1.395(7) . ?
B1A F11A 1.360(12) . ?
B1A F12A 1.371(13) . ?
B1A F14A 1.394(13) . ?
B1A F13A 1.414(13) . ?
B1B F11B 1.354(12) . ?
B1B F12B 1.366(12) . ?
B1B F14B 1.407(12) . ?
B1B F13B 1.426(12) . ?
B1C F11C 1.352(14) . ?
B1C F12C 1.364(14) . ?
B1C F14C 1.390(14) . ?
B1C F13C 1.412(14) . ?
B3A F34A 1.356(10) . ?
B3A F33A 1.357(10) . ?
B3A F31A 1.374(9) . ?
B3A F32A 1.383(11) . ?
B3B F31B 1.354(14) . ?
B3B F32B 1.363(15) . ?
B3B F34B 1.392(15) . ?
B3B F33B 1.411(15) . ?
O1 O2 1.40(3) . ?
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 0.5(7) . . . . ?
C11 C12 C13 N11 0.2(8) . . . . ?
N22 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 N21 -1.5(7) . . . . ?
N32 C31 C32 C33 -0.8(8) . . . . ?
C31 C32 C33 N31 -0.1(8) . . . . ?
N42 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 N41 0.3(7) . . . . ?
N12 C111 C112 C113 -29.8(7) . . . . ?
N22 C111 C112 C113 -150.7(5) . . . . ?
N12 C111 C112 C117 150.9(5) . . . . ?
N22 C111 C112 C117 30.0(7) . . . . ?
C117 C112 C113 C114 -0.1(9) . . . . ?
C111 C112 C113 C114 -179.4(6) . . . . ?
C112 C113 C114 C115 -0.9(10) . . . . ?
C113 C114 C115 C116 0.5(10) . . . . ?
C114 C115 C116 C117 0.9(9) . . . . ?
C114 C115 C116 C118 -177.6(6) . . . . ?
C115 C116 C117 C112 -1.8(8) . . . . ?
C118 C116 C117 C112 176.6(5) . . . . ?
C113 C112 C117 C116 1.5(8) . . . . ?
C111 C112 C117 C116 -179.3(5) . . . . ?
C117 C116 C118 N32 -149.9(5) . . . . ?
C115 C116 C118 N32 28.6(7) . . . . ?
C117 C116 C118 N42 -27.2(7) . . . . ?
C115 C116 C118 N42 151.3(5) . . . . ?
C12 C13 N11 N12 -0.7(7) . . . . ?
C12 C13 N11 Cu1 -160.0(4) . . . . ?
F1 Cu1 N11 C13 -133.0(5) . . . . ?
N41 Cu1 N11 C13 -41.1(6) 3_666 . . . ?
N21 Cu1 N11 C13 138.2(6) . . . . ?
N31 Cu1 N11 C13 47.1(6) 3_666 . . . ?
F1 Cu1 N11 N12 70.7(4) . . . . ?
N41 Cu1 N11 N12 162.6(4) 3_666 . . . ?
N21 Cu1 N11 N12 -18.1(4) . . . . ?
N31 Cu1 N11 N12 -109.2(4) 3_666 . . . ?
C12 C11 N12 N11 -0.9(7) . . . . ?
C12 C11 N12 C111 -175.3(6) . . . . ?
C13 N11 N12 C11 1.0(6) . . . . ?
Cu1 N11 N12 C11 162.9(4) . . . . ?
C13 N11 N12 C111 176.1(5) . . . . ?
Cu1 N11 N12 C111 -22.1(6) . . . . ?
N22 C111 N12 C11 -119.7(6) . . . . ?
C112 C111 N12 C11 117.9(6) . . . . ?
N22 C111 N12 N11 66.3(6) . . . . ?
C112 C111 N12 N11 -56.1(6) . . . . ?
C22 C23 N21 N22 2.6(7) . . . . ?
C22 C23 N21 Cu1 179.3(4) . . . . ?
F1 Cu1 N21 C23 72.8(5) . . . . ?
N31 Cu1 N21 C23 -59.5(5) 3_666 . . . ?
N11 Cu1 N21 C23 -154.4(5) . . . . ?
F1 Cu1 N21 N22 -111.0(4) . . . . ?
N31 Cu1 N21 N22 116.7(4) 3_666 . . . ?
N11 Cu1 N21 N22 21.8(4) . . . . ?
C22 C21 N22 N21 1.8(7) . . . . ?
C22 C21 N22 C111 166.6(5) . . . . ?
C23 N21 N22 C21 -2.7(6) . . . . ?
Cu1 N21 N22 C21 -179.6(4) . . . . ?
C23 N21 N22 C111 -168.7(5) . . . . ?
Cu1 N21 N22 C111 14.4(7) . . . . ?
N12 C111 N22 C21 133.0(5) . . . . ?
C112 C111 N22 C21 -104.0(6) . . . . ?
N12 C111 N22 N21 -63.5(6) . . . . ?
C112 C111 N22 N21 59.5(6) . . . . ?
C32 C33 N31 N32 0.9(7) . . . . ?
C32 C33 N31 Cu1 160.3(5) . . . 3_666 ?
C33 N31 N32 C31 -1.4(7) . . . . ?
Cu1 N31 N32 C31 -163.2(4) 3_666 . . . ?
C33 N31 N32 C118 -177.2(5) . . . . ?
Cu1 N31 N32 C118 21.0(7) 3_666 . . . ?
C32 C31 N32 N31 1.4(7) . . . . ?
C32 C31 N32 C118 176.7(6) . . . . ?
N42 C118 N32 N31 -65.4(7) . . . . ?
C116 C118 N32 N31 58.4(7) . . . . ?
N42 C118 N32 C31 119.7(6) . . . . ?
C116 C118 N32 C31 -116.6(7) . . . . ?
C42 C43 N41 N42 -0.6(6) . . . . ?
C42 C43 N41 Cu1 -173.7(4) . . . 3_666 ?
C42 C41 N42 N41 -0.5(7) . . . . ?
C42 C41 N42 C118 -176.4(5) . . . . ?
C43 N41 N42 C41 0.6(6) . . . . ?
Cu1 N41 N42 C41 174.2(4) 3_666 . . . ?
C43 N41 N42 C118 177.0(5) . . . . ?
Cu1 N41 N42 C118 -9.5(7) 3_666 . . . ?
N32 C118 N42 C41 -124.8(6) . . . . ?
C116 C118 N42 C41 111.4(6) . . . . ?
N32 C118 N42 N41 59.6(6) . . . . ?
C116 C118 N42 N41 -64.2(6) . . . . ?
N52 C51 C52 C53 -0.3(8) . . . . ?
C51 C52 C53 N51 1.0(8) . . . . ?
N62 C61 C62 C63 -1.1(9) . . . . ?
C61 C62 C63 N61 0.8(9) . . . . ?
N72 C71 C72 C73 -0.2(7) . . . . ?
C71 C72 C73 N71 0.4(7) . . . . ?
N82 C81 C82 C83 -0.6(7) . . . . ?
C81 C82 C83 N81 -0.4(8) . . . . ?
N52 C121 C122 C125 156.4(6) . . . . ?
N62 C121 C122 C125 34.0(7) . . . . ?
N52 C121 C122 C123 -23.0(7) . . . . ?
N62 C121 C122 C123 -145.4(5) . . . . ?
C125 C122 C123 C124 -0.4(9) . . . . ?
C121 C122 C123 C124 179.0(6) . . . . ?
C122 C123 C124 C123 -0.4(12) . . . 4_565 ?
C123 C122 C125 C122 1.3(11) . . . 4_565 ?
C121 C122 C125 C122 -178.1(5) . . . 4_565 ?
N82 C126 C127 C130 34.6(7) . . . . ?
N72 C126 C127 C130 157.2(5) . . . . ?
N82 C126 C127 C128 -144.7(5) . . . . ?
N72 C126 C127 C128 -22.2(7) . . . . ?
C130 C127 C128 C129 0.2(8) . . . . ?
C126 C127 C128 C129 179.5(5) . . . . ?
C127 C128 C129 C128 -1.4(11) . . . 4_565 ?
C128 C127 C130 C127 1.1(10) . . . 4_565 ?
C126 C127 C130 C127 -178.3(4) . . . 4_565 ?
C52 C53 N51 N52 -1.2(8) . . . . ?
C52 C53 N51 Cu2 -162.4(5) . . . . ?
F2 Cu2 N51 C53 -136.0(6) . . . . ?
N81 Cu2 N51 C53 -43.5(6) . . . . ?
N61 Cu2 N51 C53 134.7(6) . . . . ?
N71 Cu2 N51 C53 44.2(6) . . . . ?
F2 Cu2 N51 N52 65.3(6) . . . . ?
N81 Cu2 N51 N52 157.8(5) . . . . ?
N61 Cu2 N51 N52 -24.0(5) . . . . ?
N71 Cu2 N51 N52 -114.6(5) . . . . ?
C52 C51 N52 N51 -0.4(8) . . . . ?
C52 C51 N52 C121 -178.0(6) . . . . ?
C53 N51 N52 C51 1.0(7) . . . . ?
Cu2 N51 N52 C51 164.9(4) . . . . ?
C53 N51 N52 C121 178.9(6) . . . . ?
Cu2 N51 N52 C121 -17.1(7) . . . . ?
N62 C121 N52 C51 -116.9(7) . . . . ?
C122 C121 N52 C51 119.9(7) . . . . ?
N62 C121 N52 N51 65.6(7) . . . . ?
C122 C121 N52 N51 -57.7(7) . . . . ?
C62 C63 N61 N62 -0.2(8) . . . . ?
C62 C63 N61 Cu2 174.0(5) . . . . ?
F2 Cu2 N61 C63 78.9(6) . . . . ?
N51 Cu2 N61 C63 -145.5(6) . . . . ?
N71 Cu2 N61 C63 -54.6(6) . . . . ?
F2 Cu2 N61 N62 -107.8(5) . . . . ?
N51 Cu2 N61 N62 27.8(5) . . . . ?
N71 Cu2 N61 N62 118.7(5) . . . . ?
C62 C61 N62 N61 1.0(8) . . . . ?
C62 C61 N62 C121 175.9(6) . . . . ?
C63 N61 N62 C61 -0.5(7) . . . . ?
Cu2 N61 N62 C61 -175.2(4) . . . . ?
C63 N61 N62 C121 -175.9(6) . . . . ?
Cu2 N61 N62 C121 9.4(7) . . . . ?
N52 C121 N62 C61 122.5(7) . . . . ?
C122 C121 N62 C61 -113.5(7) . . . . ?
N52 C121 N62 N61 -63.1(7) . . . . ?
C122 C121 N62 N61 60.9(7) . . . . ?
C72 C73 N71 N72 -0.4(7) . . . . ?
C72 C73 N71 Cu2 -164.7(4) . . . . ?
F2 Cu2 N71 C73 -133.3(5) . . . . ?
N81 Cu2 N71 C73 136.9(6) . . . . ?
N61 Cu2 N71 C73 -41.0(6) . . . . ?
N51 Cu2 N71 C73 46.6(6) . . . . ?
F2 Cu2 N71 N72 64.2(5) . . . . ?
N81 Cu2 N71 N72 -25.6(4) . . . . ?
N61 Cu2 N71 N72 156.4(4) . . . . ?
N51 Cu2 N71 N72 -116.0(4) . . . . ?
C72 C71 N72 N71 -0.1(6) . . . . ?
C72 C71 N72 C126 -175.9(5) . . . . ?
C73 N71 N72 C71 0.3(6) . . . . ?
Cu2 N71 N72 C71 167.5(4) . . . . ?
C73 N71 N72 C126 176.7(5) . . . . ?
Cu2 N71 N72 C126 -16.1(6) . . . . ?
N82 C126 N72 C71 -118.6(6) . . . . ?
C127 C126 N72 C71 117.4(6) . . . . ?
N82 C126 N72 N71 65.8(6) . . . . ?
C127 C126 N72 N71 -58.2(6) . . . . ?
C82 C83 N81 N82 1.2(7) . . . . ?
C82 C83 N81 Cu2 176.2(4) . . . . ?
F2 Cu2 N81 C83 81.3(6) . . . . ?
N51 Cu2 N81 C83 -54.2(6) . . . . ?
N71 Cu2 N81 C83 -145.2(6) . . . . ?
F2 Cu2 N81 N82 -104.4(4) . . . . ?
N51 Cu2 N81 N82 120.0(4) . . . . ?
N71 Cu2 N81 N82 29.0(4) . . . . ?
C82 C81 N82 N81 1.4(7) . . . . ?
C82 C81 N82 C126 174.5(6) . . . . ?
C83 N81 N82 C81 -1.6(6) . . . . ?
Cu2 N81 N82 C81 -177.1(4) . . . . ?
C83 N81 N82 C126 -175.4(5) . . . . ?
Cu2 N81 N82 C126 9.1(7) . . . . ?
N72 C126 N82 C81 123.5(6) . . . . ?
C127 C126 N82 C81 -112.2(6) . . . . ?
N72 C126 N82 N81 -63.9(6) . . . . ?
C127 C126 N82 N81 60.4(6) . . . . ?
