#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303591.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_4303591
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), 1.5(C2 H3 N)'
_chemical_formula_sum            'C43 H40.5 B3 Cu2 F13 N17.5'
_chemical_formula_weight         1208.94
_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                 103.0440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1714(3)
_cell_length_b                   42.3175(14)
_cell_length_c                   11.8649(4)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.001
_cell_measurement_theta_min      2.269
_cell_volume                     4975.2(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46356
_diffrn_reflns_theta_full        24.13
_diffrn_reflns_theta_max         24.13
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                6129
_reflns_number_total             8051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901352p_si_001_4.cif
_cod_data_source_block           Cuacn
_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_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C43 H40.50 B3 Cu2 F13 N17.50'
_cod_database_code               4303591
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 0.38099(4) 0.528432(9) 0.40119(3) 0.02591(12) Uani 1 1 d . . .
F1 F 0.491(3) 0.5016(6) 0.5179(16) 0.039(3) Uani 0.50 1 d P . .
C11 C 0.2078(4) 0.52923(8) 0.0424(3) 0.0360(9) Uani 1 1 d . . .
H11 H 0.1540 0.5190 -0.0233 0.043 Uiso 1 1 calc R . .
C12 C 0.2479(4) 0.55993(8) 0.0492(3) 0.0415(10) Uani 1 1 d . . .
H12 H 0.2281 0.5754 -0.0102 0.050 Uiso 1 1 calc R . .
C13 C 0.3237(4) 0.56388(8) 0.1608(3) 0.0385(9) Uani 1 1 d . . .
H13 H 0.3650 0.5832 0.1907 0.046 Uiso 1 1 calc R . .
C21 C 0.0738(3) 0.46432(8) 0.2853(3) 0.0355(9) Uani 1 1 d . . .
H21 H 0.0202 0.4520 0.2252 0.043 Uiso 1 1 calc R . .
C22 C 0.0568(4) 0.46681(8) 0.3951(4) 0.0382(9) Uani 1 1 d . . .
H22 H -0.0098 0.4567 0.4270 0.046 Uiso 1 1 calc R . .
C23 C 0.1579(4) 0.48745(8) 0.4514(3) 0.0349(9) Uani 1 1 d . . .
H23 H 0.1708 0.4939 0.5298 0.042 Uiso 1 1 calc R . .
C31 C 0.7957(3) 0.38543(8) 0.5315(3) 0.0346(9) Uani 1 1 d . . .
H31 H 0.7843 0.3644 0.5028 0.042 Uiso 1 1 calc R . .
C32 C 0.9075(4) 0.39723(8) 0.6037(3) 0.0369(9) Uani 1 1 d . . .
H32 H 0.9894 0.3864 0.6353 0.044 Uiso 1 1 calc R . .
C33 C 0.8766(3) 0.42865(8) 0.6217(3) 0.0344(9) Uani 1 1 d . . .
H33 H 0.9360 0.4430 0.6697 0.041 Uiso 1 1 calc R . .
C41 C 0.3809(3) 0.39158(8) 0.5392(3) 0.0294(8) Uani 1 1 d . . .
H41 H 0.3611 0.3712 0.5066 0.035 Uiso 1 1 calc R . .
C42 C 0.3194(3) 0.40596(8) 0.6166(3) 0.0318(8) Uani 1 1 d . . .
H42 H 0.2484 0.3977 0.6479 0.038 Uiso 1 1 calc R . .
C43 C 0.3816(3) 0.43515(8) 0.6402(3) 0.0315(8) Uani 1 1 d . . .
H43 H 0.3599 0.4503 0.6923 0.038 Uiso 1 1 calc R . .
C111 C 0.2514(3) 0.48364(7) 0.1834(3) 0.0290(8) Uani 1 1 d . . .
H111 H 0.1990 0.4711 0.1166 0.035 Uiso 1 1 calc R . .
C112 C 0.3913(3) 0.46894(7) 0.2214(3) 0.0260(8) Uani 1 1 d . . .
C113 C 0.4961(4) 0.47853(9) 0.1726(3) 0.0387(9) Uani 1 1 d . . .
H113 H 0.4808 0.4941 0.1134 0.046 Uiso 1 1 calc R . .
C114 C 0.6224(4) 0.46549(9) 0.2097(3) 0.0472(11) Uani 1 1 d . . .
H114 H 0.6941 0.4722 0.1761 0.057 Uiso 1 1 calc R . .
C115 C 0.6456(4) 0.44276(9) 0.2955(3) 0.0381(9) Uani 1 1 d . . .
H115 H 0.7331 0.4338 0.3208 0.046 Uiso 1 1 calc R . .
C116 C 0.5413(3) 0.43303(7) 0.3444(3) 0.0248(8) Uani 1 1 d . . .
C117 C 0.4139(3) 0.44580(7) 0.3065(3) 0.0245(8) Uani 1 1 d . . .
H117 H 0.3416 0.4387 0.3388 0.029 Uiso 1 1 calc R . .
C118 C 0.5663(3) 0.40800(7) 0.4401(3) 0.0265(8) Uani 1 1 d . . .
H118 H 0.5498 0.3867 0.4028 0.032 Uiso 1 1 calc R . .
N11 N 0.3313(3) 0.53713(6) 0.2211(2) 0.0321(7) Uani 1 1 d . . .
N12 N 0.2585(3) 0.51607(6) 0.1460(2) 0.0300(7) Uani 1 1 d . . .
N21 N 0.2333(3) 0.49671(6) 0.3794(2) 0.0277(7) Uani 1 1 d . . .
N22 N 0.1797(3) 0.48236(6) 0.2764(2) 0.0268(7) Uani 1 1 d . . .
N31 N 0.7529(3) 0.43585(6) 0.5628(2) 0.0300(7) Uani 1 1 d . . .
N32 N 0.7034(3) 0.40878(6) 0.5075(2) 0.0262(6) Uani 1 1 d . . .
N41 N 0.4758(3) 0.43897(6) 0.5799(2) 0.0260(6) Uani 1 1 d . . .
N42 N 0.4749(3) 0.41177(6) 0.5178(2) 0.0239(6) Uani 1 1 d . . .
Cu2 Cu 0.73521(4) 0.203139(9) 0.95503(3) 0.02718(13) Uani 1 1 d . . .
F2 F 0.7365(2) 0.2500 0.9534(2) 0.0285(6) Uani 1 2 d S . .
C51 C 1.0674(4) 0.13858(8) 1.0087(3) 0.0373(9) Uani 1 1 d . . .
H51 H 1.1522 0.1321 1.0545 0.045 Uiso 1 1 calc R . .
C52 C 0.9914(4) 0.12304(9) 0.9172(4) 0.0454(10) Uani 1 1 d . . .
H52 H 1.0115 0.1034 0.8862 0.054 Uiso 1 1 calc R . .
C53 C 0.8780(4) 0.14166(8) 0.8780(3) 0.0387(9) Uani 1 1 d . . .
H53 H 0.8066 0.1365 0.8140 0.046 Uiso 1 1 calc R . .
C61 C 0.9623(4) 0.19679(8) 1.2898(3) 0.0369(9) Uani 1 1 d . . .
H61 H 1.0455 0.1931 1.3434 0.044 Uiso 1 1 calc R . .
C62 C 0.8433(4) 0.20482(9) 1.3162(3) 0.0424(10) Uani 1 1 d . . .
H62 H 0.8264 0.2075 1.3911 0.051 Uiso 1 1 calc R . .
C63 C 0.7516(4) 0.20822(8) 1.2106(3) 0.0367(9) Uani 1 1 d . . .
H63 H 0.6594 0.2138 1.2018 0.044 Uiso 1 1 calc R . .
C71 C 0.4039(4) 0.13816(8) 0.9038(3) 0.0333(9) Uani 1 1 d . . .
H71 H 0.3184 0.1318 0.8590 0.040 Uiso 1 1 calc R . .
C72 C 0.4817(4) 0.12214(9) 0.9940(3) 0.0412(10) Uani 1 1 d . . .
H72 H 0.4617 0.1024 1.0247 0.049 Uiso 1 1 calc R . .
C73 C 0.5956(4) 0.14034(8) 1.0318(3) 0.0365(9) Uani 1 1 d . . .
H73 H 0.6684 0.1348 1.0941 0.044 Uiso 1 1 calc R . .
C81 C 0.5099(4) 0.19167(8) 0.6224(3) 0.0320(9) Uani 1 1 d . . .
H81 H 0.4271 0.1866 0.5701 0.038 Uiso 1 1 calc R . .
C82 C 0.6297(4) 0.19800(8) 0.5939(3) 0.0398(10) Uani 1 1 d . . .
H82 H 0.6471 0.1983 0.5185 0.048 Uiso 1 1 calc R . .
C83 C 0.7215(4) 0.20401(8) 0.6981(3) 0.0359(9) Uani 1 1 d . . .
H83 H 0.8141 0.2089 0.7053 0.043 Uiso 1 1 calc R . .
C121 C 1.0385(3) 0.19095(8) 1.1015(3) 0.0310(8) Uani 1 1 d . . .
H121 H 1.1279 0.1857 1.1532 0.037 Uiso 1 1 calc R . .
C122 C 1.0532(3) 0.22158(8) 1.0375(3) 0.0284(8) Uani 1 1 d . . .
C123 C 1.0743(3) 0.22163(8) 0.9270(3) 0.0312(8) Uani 1 1 d . . .
H123 H 1.0822 0.2022 0.8890 0.037 Uiso 1 1 calc R . .
C124 C 1.0839(5) 0.2500 0.8710(4) 0.0345(12) Uani 1 2 d S . .
H124 H 1.0972 0.2500 0.7942 0.041 Uiso 1 2 calc SR . .
C125 C 1.0442(5) 0.2500 1.0945(4) 0.0299(11) Uani 1 2 d S . .
H125 H 1.0320 0.2500 1.1716 0.036 Uiso 1 2 calc SR . .
C126 C 0.4325(3) 0.19092(7) 0.8108(3) 0.0254(8) Uani 1 1 d . . .
H126 H 0.3422 0.1861 0.7599 0.030 Uiso 1 1 calc R . .
C127 C 0.4219(3) 0.22162(7) 0.8749(3) 0.0233(7) Uani 1 1 d . . .
C128 C 0.4066(3) 0.22176(8) 0.9875(3) 0.0288(8) Uani 1 1 d . . .
H128 H 0.4016 0.2024 1.0265 0.035 Uiso 1 1 calc R . .
C129 C 0.3987(4) 0.2500 1.0434(4) 0.0297(12) Uani 1 2 d S . .
H129 H 0.3878 0.2500 1.1209 0.036 Uiso 1 2 calc SR . .
C130 C 0.4274(4) 0.2500 0.8171(4) 0.0235(10) Uani 1 2 d S . .
H130 H 0.4349 0.2500 0.7388 0.028 Uiso 1 2 calc SR . .
N51 N 0.8822(3) 0.16758(6) 0.9411(2) 0.0315(7) Uani 1 1 d . . .
N52 N 0.9991(3) 0.16514(6) 1.0222(2) 0.0312(7) Uani 1 1 d . . .
N61 N 0.8109(3) 0.20265(6) 1.1238(2) 0.0284(7) Uani 1 1 d . . .
N62 N 0.9405(3) 0.19495(6) 1.1731(2) 0.0287(7) Uani 1 1 d . . .
N71 N 0.5904(3) 0.16672(6) 0.9697(2) 0.0286(7) Uani 1 1 d . . .
N72 N 0.4719(3) 0.16486(6) 0.8902(2) 0.0276(7) Uani 1 1 d . . .
N81 N 0.6607(3) 0.20186(6) 0.7863(2) 0.0281(7) Uani 1 1 d . . .
N82 N 0.5302(3) 0.19387(6) 0.7384(2) 0.0253(6) Uani 1 1 d . . .
B1 B 0.3887(4) 0.16198(10) 0.2834(4) 0.0351(10) Uani 1 1 d D . .
F11 F 0.3210(3) 0.17249(6) 0.3647(2) 0.0733(8) Uani 1 1 d D . .
F12 F 0.5235(2) 0.16109(6) 0.3305(3) 0.0763(9) Uani 1 1 d D . .
F13 F 0.3430(2) 0.13127(5) 0.2529(2) 0.0600(7) Uani 1 1 d D . .
F14 F 0.3580(3) 0.18100(7) 0.1901(2) 0.0821(9) Uani 1 1 d D . .
B2A B 0.1039(14) 0.1811(4) 0.6182(14) 0.0327(12) Uani 0.520(15) 1 d PD A 1
F21A F -0.0284(18) 0.1779(9) 0.568(3) 0.072(4) Uani 0.520(15) 1 d PD A 1
F22A F 0.1514(10) 0.20965(13) 0.6404(10) 0.092(4) Uani 0.520(15) 1 d PD A 1
F23A F 0.1310(9) 0.1648(3) 0.7214(6) 0.067(3) Uani 0.520(15) 1 d PD A 1
F24A F 0.1759(9) 0.1661(3) 0.5536(9) 0.108(4) Uani 0.520(15) 1 d PD A 1
B2B B 0.0948(15) 0.1794(4) 0.6129(15) 0.0327(12) Uani 0.480(15) 1 d PD A 2
F21B F -0.0304(19) 0.1733(10) 0.549(4) 0.072(4) Uani 0.480(15) 1 d PD A 2
F22B F 0.1569(12) 0.15429(19) 0.6677(16) 0.125(7) Uani 0.480(15) 1 d PD A 2
F23B F 0.1732(7) 0.1923(4) 0.5452(7) 0.106(6) Uani 0.480(15) 1 d PD A 2
F24B F 0.0858(14) 0.2021(3) 0.6858(10) 0.144(5) Uani 0.480(15) 1 d PD A 2
B3A B 0.1798(14) 0.4583(4) 0.8515(13) 0.037(2) Uani 0.57(2) 1 d PD B 3
F31A F 0.3028(17) 0.4678(9) 0.918(2) 0.062(4) Uani 0.57(2) 1 d PD B 3
F32A F 0.1462(10) 0.47540(18) 0.7538(8) 0.076(3) Uani 0.57(2) 1 d PD B 3
F33A F 0.183(2) 0.4268(4) 0.8200(15) 0.069(5) Uani 0.57(2) 1 d PD B 3
F34A F 0.0870(7) 0.4622(3) 0.9177(11) 0.083(4) Uani 0.57(2) 1 d PD B 3
B3B B 0.1758(19) 0.4537(5) 0.8734(18) 0.037(2) Uani 0.43(2) 1 d PD B 4
F31B F 0.305(2) 0.4654(12) 0.896(3) 0.062(4) Uani 0.43(2) 1 d PD B 4
F32B F 0.139(2) 0.4444(5) 0.9713(11) 0.126(7) Uani 0.43(2) 1 d PD B 4
F33B F 0.0894(13) 0.4784(2) 0.8251(19) 0.106(8) Uani 0.43(2) 1 d PD B 4
F34B F 0.162(3) 0.4298(5) 0.7974(17) 0.049(4) Uani 0.43(2) 1 d PD B 4
N91 N 0.8687(4) 0.10448(8) 0.2006(3) 0.0569(10) Uani 1 1 d . . .
N92 N 0.5506(7) 0.2500 0.3570(5) 0.0678(16) Uani 1 2 d S . .
C91 C 0.9574(4) 0.11153(8) 0.2713(3) 0.0361(9) Uani 1 1 d . . .
C92 C 1.0721(4) 0.11951(10) 0.3623(4) 0.0588(13) Uani 1 1 d . . .
H92A H 1.0980 0.1012 0.4129 0.088 Uiso 1 1 calc R . .
H92B H 1.0486 0.1372 0.4076 0.088 Uiso 1 1 calc R . .
H92C H 1.1478 0.1256 0.3285 0.088 Uiso 1 1 calc R . .
C93 C 0.4459(8) 0.2500 0.3765(5) 0.0500(16) Uani 1 2 d S . .
C94 C 0.3116(7) 0.2500 0.3997(6) 0.067(2) Uani 1 2 d S . .
H94A H 0.2497 0.2616 0.3384 0.101 Uiso 0.50 1 calc PR . .
H94B H 0.3146 0.2602 0.4744 0.101 Uiso 0.50 1 calc PR . .
H94C H 0.2800 0.2282 0.4019 0.101 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cu1 F1 15.6(8) 3_666 . ?
F1 Cu1 N41 90.3(9) 3_666 3_666 ?
F1 Cu1 N41 92.1(9) . 3_666 ?
F1 Cu1 N21 91.5(9) 3_666 . ?
F1 Cu1 N21 89.6(9) . . ?
N41 Cu1 N21 178.20(11) 3_666 . ?
F1 Cu1 N11 127.0(4) 3_666 . ?
F1 Cu1 N11 142.4(4) . . ?
N41 Cu1 N11 89.72(11) 3_666 . ?
N21 Cu1 N11 89.13(11) . . ?
F1 Cu1 N31 139.5(4) 3_666 3_666 ?
F1 Cu1 N31 124.1(4) . 3_666 ?
N41 Cu1 N31 88.31(11) 3_666 3_666 ?
N21 Cu1 N31 90.38(11) . 3_666 ?
N11 Cu1 N31 93.48(11) . 3_666 ?
F1 F1 Cu1 84(6) 3_666 3_666 ?
F1 F1 Cu1 80(6) 3_666 . ?
Cu1 F1 Cu1 164.4(8) 3_666 . ?
N12 C11 C12 107.1(3) . . ?
N12 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
C11 C12 C13 105.5(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 H12 127.3 . . ?
N11 C13 C12 111.3(3) . . ?
N11 C13 H13 124.3 . . ?
C12 C13 H13 124.3 . . ?
N22 C21 C22 108.0(3) . . ?
N22 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
C21 C22 C23 105.5(3) . . ?
C21 C22 H22 127.2 . . ?
C23 C22 H22 127.2 . . ?
N21 C23 C22 110.3(3) . . ?
N21 C23 H23 124.9 . . ?
C22 C23 H23 124.9 . . ?
N32 C31 C32 108.0(3) . . ?
N32 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
C31 C32 C33 105.2(3) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 H32 127.4 . . ?
N31 C33 C32 111.0(3) . . ?
N31 C33 H33 124.5 . . ?
C32 C33 H33 124.5 . . ?
N42 C41 C42 107.3(3) . . ?
N42 C41 H41 126.4 . . ?
C42 C41 H41 126.4 . . ?
C41 C42 C43 106.0(3) . . ?
C41 C42 H42 127.0 . . ?
C43 C42 H42 127.0 . . ?
N41 C43 C42 110.6(3) . . ?
N41 C43 H43 124.7 . . ?
C42 C43 H43 124.7 . . ?
N12 C111 N22 109.6(3) . . ?
N12 C111 C112 111.7(3) . . ?
N22 C111 C112 110.7(3) . . ?
N12 C111 H111 108.2 . . ?
N22 C111 H111 108.2 . . ?
C112 C111 H111 108.2 . . ?
C113 C112 C117 119.7(3) . . ?
C113 C112 C111 120.8(3) . . ?
C117 C112 C111 119.5(3) . . ?
C114 C113 C112 120.0(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.5(4) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 119.8(3) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C117 C116 C115 120.0(3) . . ?
C117 C116 C118 119.9(3) . . ?
C115 C116 C118 120.2(3) . . ?
C116 C117 C112 120.1(3) . . ?
C116 C117 H117 120.0 . . ?
C112 C117 H117 120.0 . . ?
N32 C118 N42 108.8(3) . . ?
N32 C118 C116 111.9(3) . . ?
N42 C118 C116 111.7(3) . . ?
N32 C118 H118 108.1 . . ?
N42 C118 H118 108.1 . . ?
C116 C118 H118 108.1 . . ?
C13 N11 N12 104.4(3) . . ?
C13 N11 Cu1 131.5(2) . . ?
N12 N11 Cu1 121.3(2) . . ?
C11 N12 N11 111.7(3) . . ?
C11 N12 C111 129.6(3) . . ?
N11 N12 C111 118.6(3) . . ?
C23 N21 N22 105.8(3) . . ?
C23 N21 Cu1 130.1(2) . . ?
N22 N21 Cu1 123.7(2) . . ?
C21 N22 N21 110.4(3) . . ?
C21 N22 C111 129.0(3) . . ?
N21 N22 C111 119.8(3) . . ?
C33 N31 N32 105.3(3) . . ?
C33 N31 Cu1 128.8(2) . 3_666 ?
N32 N31 Cu1 120.6(2) . 3_666 ?
C31 N32 N31 110.6(3) . . ?
C31 N32 C118 129.8(3) . . ?
N31 N32 C118 119.5(2) . . ?
C43 N41 N42 105.7(3) . . ?
C43 N41 Cu1 128.7(2) . 3_666 ?
N42 N41 Cu1 124.2(2) . 3_666 ?
C41 N42 N41 110.5(3) . . ?
C41 N42 C118 129.1(3) . . ?
N41 N42 C118 120.4(2) . . ?
N81 Cu2 N61 177.80(11) . . ?
N81 Cu2 F2 91.10(10) . . ?
N61 Cu2 F2 91.07(10) . . ?
N81 Cu2 N51 90.98(11) . . ?
N61 Cu2 N51 87.25(11) . . ?
F2 Cu2 N51 133.77(10) . . ?
N81 Cu2 N71 87.13(11) . . ?
N61 Cu2 N71 91.58(11) . . ?
F2 Cu2 N71 135.91(10) . . ?
N51 Cu2 N71 90.32(10) . . ?
Cu2 F2 Cu2 178.50(15) 4_565 . ?
N52 C51 C52 106.5(3) . . ?
N52 C51 H51 126.8 . . ?
C52 C51 H51 126.8 . . ?
C51 C52 C53 106.0(3) . . ?
C51 C52 H52 127.0 . . ?
C53 C52 H52 127.0 . . ?
N51 C53 C52 111.3(3) . . ?
N51 C53 H53 124.4 . . ?
C52 C53 H53 124.4 . . ?
N62 C61 C62 107.6(3) . . ?
N62 C61 H61 126.2 . . ?
C62 C61 H61 126.2 . . ?
C61 C62 C63 105.6(3) . . ?
C61 C62 H62 127.2 . . ?
C63 C62 H62 127.2 . . ?
N61 C63 C62 110.6(3) . . ?
N61 C63 H63 124.7 . . ?
C62 C63 H63 124.7 . . ?
N72 C71 C72 106.7(3) . . ?
N72 C71 H71 126.6 . . ?
C72 C71 H71 126.6 . . ?
C71 C72 C73 105.9(3) . . ?
C71 C72 H72 127.0 . . ?
C73 C72 H72 127.0 . . ?
N71 C73 C72 111.2(3) . . ?
N71 C73 H73 124.4 . . ?
C72 C73 H73 124.4 . . ?
N82 C81 C82 107.5(3) . . ?
N82 C81 H81 126.3 . . ?
C82 C81 H81 126.3 . . ?
C81 C82 C83 105.8(3) . . ?
C81 C82 H82 127.1 . . ?
C83 C82 H82 127.1 . . ?
N81 C83 C82 110.3(3) . . ?
N81 C83 H83 124.8 . . ?
C82 C83 H83 124.8 . . ?
N52 C121 N62 110.1(3) . . ?
N52 C121 C122 111.3(3) . . ?
N62 C121 C122 110.4(3) . . ?
N52 C121 H121 108.3 . . ?
N62 C121 H121 108.3 . . ?
C122 C121 H121 108.3 . . ?
C123 C122 C125 120.2(3) . . ?
C123 C122 C121 122.0(3) . . ?
C125 C122 C121 117.8(3) . . ?
C122 C123 C124 120.1(4) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C123 C124 C123 120.0(5) . 4_565 ?
C123 C124 H124 120.0 . . ?
C123 C124 H124 120.0 4_565 . ?
C122 C125 C122 119.4(5) . 4_565 ?
C122 C125 H125 120.3 . . ?
C122 C125 H125 120.3 4_565 . ?
N72 C126 N82 108.9(3) . . ?
N72 C126 C127 111.4(3) . . ?
N82 C126 C127 110.9(3) . . ?
N72 C126 H126 108.5 . . ?
N82 C126 H126 108.5 . . ?
C127 C126 H126 108.5 . . ?
C128 C127 C130 120.0(3) . . ?
C128 C127 C126 121.6(3) . . ?
C130 C127 C126 118.4(3) . . ?
C129 C128 C127 120.1(3) . . ?
C129 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C128 C129 C128 120.2(4) . 4_565 ?
C128 C129 H129 119.9 . . ?
C128 C129 H129 119.9 4_565 . ?
C127 C130 C127 119.5(4) 4_565 . ?
C127 C130 H130 120.2 4_565 . ?
C127 C130 H130 120.2 . . ?
C53 N51 N52 104.5(3) . . ?
C53 N51 Cu2 133.5(2) . . ?
N52 N51 Cu2 120.8(2) . . ?
C51 N52 N51 111.8(3) . . ?
C51 N52 C121 129.4(3) . . ?
N51 N52 C121 118.5(3) . . ?
C63 N61 N62 106.0(3) . . ?
C63 N61 Cu2 130.0(2) . . ?
N62 N61 Cu2 123.9(2) . . ?
C61 N62 N61 110.3(3) . . ?
C61 N62 C121 128.9(3) . . ?
N61 N62 C121 120.1(3) . . ?
C73 N71 N72 104.8(3) . . ?
C73 N71 Cu2 134.3(2) . . ?
N72 N71 Cu2 119.98(19) . . ?
C71 N72 N71 111.3(3) . . ?
C71 N72 C126 129.8(3) . . ?
N71 N72 C126 118.8(3) . . ?
C83 N81 N82 105.7(3) . . ?
C83 N81 Cu2 130.9(2) . . ?
N82 N81 Cu2 122.9(2) . . ?
C81 N82 N81 110.7(3) . . ?
C81 N82 C126 128.9(3) . . ?
N81 N82 C126 120.3(2) . . ?
F14 B1 F12 112.4(3) . . ?
F14 B1 F11 108.8(3) . . ?
F12 B1 F11 109.7(3) . . ?
F14 B1 F13 109.9(3) . . ?
F12 B1 F13 109.0(3) . . ?
F11 B1 F13 106.9(3) . . ?
F22A B2A F24A 109.3(12) . . ?
F22A B2A F21A 118(2) . . ?
F24A B2A F21A 108.6(19) . . ?
F22A B2A F23A 107.1(11) . . ?
F24A B2A F23A 104.2(11) . . ?
F21A B2A F23A 109(2) . . ?
F24B B2B F22B 111.1(14) . . ?
F24B B2B F21B 108(2) . . ?
F22B B2B F21B 114(2) . . ?
F24B B2B F23B 103.5(12) . . ?
F22B B2B F23B 109.3(13) . . ?
F21B B2B F23B 110(2) . . ?
F32A B3A F34A 110.9(11) . . ?
F32A B3A F31A 111.0(16) . . ?
F34A B3A F31A 106.9(15) . . ?
F32A B3A F33A 107.5(13) . . ?
F34A B3A F33A 109.3(12) . . ?
F31A B3A F33A 111.3(18) . . ?
F34B B3B F32B 110.4(16) . . ?
F34B B3B F31B 110(2) . . ?
F32B B3B F31B 112(2) . . ?
F34B B3B F33B 109.1(16) . . ?
F32B B3B F33B 107.5(14) . . ?
F31B B3B F33B 107(2) . . ?
N91 C91 C92 178.2(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N92 C93 C94 179.3(7) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 1.92(3) 3_666 ?
Cu1 F1 1.94(3) . ?
Cu1 N41 1.982(3) 3_666 ?
Cu1 N21 1.988(3) . ?
Cu1 N11 2.114(3) . ?
Cu1 N31 2.141(3) 3_666 ?
F1 F1 0.52(3) 3_666 ?
F1 Cu1 1.92(3) 3_666 ?
C11 N12 1.342(4) . ?
C11 C12 1.359(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 N11 1.332(4) . ?
C13 H13 0.9500 . ?
C21 N22 1.344(4) . ?
C21 C22 1.356(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(5) . ?
C22 H22 0.9500 . ?
C23 N21 1.329(4) . ?
C23 H23 0.9500 . ?
C31 N32 1.348(4) . ?
C31 C32 1.356(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 N31 1.330(4) . ?
C33 H33 0.9500 . ?
C41 N42 1.349(4) . ?
C41 C42 1.365(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(5) . ?
C42 H42 0.9500 . ?
C43 N41 1.329(4) . ?
C43 H43 0.9500 . ?
C111 N12 1.449(4) . ?
C111 N22 1.454(4) . ?
C111 C112 1.525(5) . ?
C111 H111 1.0000 . ?
C112 C113 1.384(5) . ?
C112 C117 1.388(4) . ?
C113 C114 1.376(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.382(4) . ?
C116 C118 1.532(4) . ?
C117 H117 0.9500 . ?
C118 N32 1.443(4) . ?
C118 N42 1.458(4) . ?
C118 H118 1.0000 . ?
N11 N12 1.356(4) . ?
N21 N22 1.363(4) . ?
N31 N32 1.359(3) . ?
N31 Cu1 2.141(3) 3_666 ?
N41 N42 1.366(3) . ?
N41 Cu1 1.982(3) 3_666 ?
Cu2 N81 1.975(3) . ?
Cu2 N61 1.977(3) . ?
Cu2 F2 1.9832(4) . ?
Cu2 N51 2.154(3) . ?
Cu2 N71 2.166(3) . ?
F2 Cu2 1.9832(4) 4_565 ?
C51 N52 1.350(4) . ?
C51 C52 1.353(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 N51 1.324(4) . ?
C53 H53 0.9500 . ?
C61 N62 1.353(4) . ?
C61 C62 1.359(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(5) . ?
C62 H62 0.9500 . ?
C63 N61 1.327(4) . ?
C63 H63 0.9500 . ?
C71 N72 1.353(4) . ?
C71 C72 1.359(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(5) . ?
C72 H72 0.9500 . ?
C73 N71 1.332(4) . ?
C73 H73 0.9500 . ?
C81 N82 1.347(4) . ?
C81 C82 1.364(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.394(5) . ?
C82 H82 0.9500 . ?
C83 N81 1.333(4) . ?
C83 H83 0.9500 . ?
C121 N52 1.438(4) . ?
C121 N62 1.458(4) . ?
C121 C122 1.526(5) . ?
C121 H121 1.0000 . ?
C122 C123 1.375(5) . ?
C122 C125 1.393(4) . ?
C123 C124 1.387(4) . ?
C123 H123 0.9500 . ?
C124 C123 1.387(4) 4_565 ?
C124 H124 0.9500 . ?
C125 C122 1.393(4) 4_565 ?
C125 H125 0.9500 . ?
C126 N72 1.447(4) . ?
C126 N82 1.458(4) . ?
C126 C127 1.522(4) . ?
C126 H126 1.0000 . ?
C127 C128 1.379(4) . ?
C127 C130 1.390(4) . ?
C128 C129 1.378(4) . ?
C128 H128 0.9500 . ?
C129 C128 1.378(4) 4_565 ?
C129 H129 0.9500 . ?
C130 C127 1.390(4) 4_565 ?
C130 H130 0.9500 . ?
N51 N52 1.355(4) . ?
N61 N62 1.356(4) . ?
N71 N72 1.355(4) . ?
N81 N82 1.364(4) . ?
B1 F14 1.346(4) . ?
B1 F12 1.359(5) . ?
B1 F11 1.380(5) . ?
B1 F13 1.400(5) . ?
B2A F22A 1.305(15) . ?
B2A F24A 1.335(16) . ?
B2A F21A 1.351(11) . ?
B2A F23A 1.379(16) . ?
B2B F24B 1.310(17) . ?
B2B F22B 1.331(16) . ?
B2B F21B 1.353(11) . ?
B2B F23B 1.366(17) . ?
B3A F32A 1.344(14) . ?
B3A F34A 1.368(14) . ?
B3A F31A 1.380(11) . ?
B3A F33A 1.387(15) . ?
B3B F34B 1.342(17) . ?
B3B F32B 1.356(17) . ?
B3B F31B 1.375(13) . ?
B3B F33B 1.402(18) . ?
N91 C91 1.124(4) . ?
N92 C93 1.140(8) . ?
C91 C92 1.440(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.452(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
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
N41 Cu1 F1 F1 -83(6) 3_666 . . 3_666 ?
N21 Cu1 F1 F1 97(6) . . . 3_666 ?
N11 Cu1 F1 F1 9(7) . . . 3_666 ?
N31 Cu1 F1 F1 -173(6) 3_666 . . 3_666 ?
F1 Cu1 F1 Cu1 0.00(3) 3_666 . . 3_666 ?
N41 Cu1 F1 Cu1 -83(6) 3_666 . . 3_666 ?
N21 Cu1 F1 Cu1 97(6) . . . 3_666 ?
N11 Cu1 F1 Cu1 9(7) . . . 3_666 ?
N31 Cu1 F1 Cu1 -173(6) 3_666 . . 3_666 ?
N12 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 N11 0.2(5) . . . . ?
N22 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 N21 -0.6(4) . . . . ?
N32 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 N31 -0.6(4) . . . . ?
N42 C41 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 N41 0.7(4) . . . . ?
N12 C111 C112 C113 -30.1(4) . . . . ?
N22 C111 C112 C113 -152.5(3) . . . . ?
N12 C111 C112 C117 149.6(3) . . . . ?
N22 C111 C112 C117 27.2(4) . . . . ?
C117 C112 C113 C114 -1.0(5) . . . . ?
C111 C112 C113 C114 178.6(3) . . . . ?
C112 C113 C114 C115 0.1(6) . . . . ?
C113 C114 C115 C116 0.0(6) . . . . ?
C114 C115 C116 C117 0.7(5) . . . . ?
C114 C115 C116 C118 -179.6(3) . . . . ?
C115 C116 C117 C112 -1.6(5) . . . . ?
C118 C116 C117 C112 178.7(3) . . . . ?
C113 C112 C117 C116 1.8(5) . . . . ?
C111 C112 C117 C116 -177.9(3) . . . . ?
C117 C116 C118 N32 -151.0(3) . . . . ?
C115 C116 C118 N32 29.3(4) . . . . ?
C117 C116 C118 N42 -28.7(4) . . . . ?
C115 C116 C118 N42 151.6(3) . . . . ?
C12 C13 N11 N12 -0.2(4) . . . . ?
C12 C13 N11 Cu1 -161.0(3) . . . . ?
F1 Cu1 N11 C13 -129.9(11) 3_666 . . . ?
F1 Cu1 N11 C13 -132.9(14) . . . . ?
N41 Cu1 N11 C13 -39.8(3) 3_666 . . . ?
N21 Cu1 N11 C13 138.8(3) . . . . ?
N31 Cu1 N11 C13 48.5(3) 3_666 . . . ?
F1 Cu1 N11 N12 72.0(11) 3_666 . . . ?
F1 Cu1 N11 N12 69.0(14) . . . . ?
N41 Cu1 N11 N12 162.1(3) 3_666 . . . ?
N21 Cu1 N11 N12 -19.3(3) . . . . ?
N31 Cu1 N11 N12 -109.6(3) 3_666 . . . ?
C12 C11 N12 N11 -0.2(4) . . . . ?
C12 C11 N12 C111 -176.7(3) . . . . ?
C13 N11 N12 C11 0.2(4) . . . . ?
Cu1 N11 N12 C11 163.5(2) . . . . ?
C13 N11 N12 C111 177.2(3) . . . . ?
Cu1 N11 N12 C111 -19.6(4) . . . . ?
N22 C111 N12 C11 -118.1(4) . . . . ?
C112 C111 N12 C11 118.8(4) . . . . ?
N22 C111 N12 N11 65.5(4) . . . . ?
C112 C111 N12 N11 -57.5(4) . . . . ?
C22 C23 N21 N22 0.7(4) . . . . ?
C22 C23 N21 Cu1 174.0(2) . . . . ?
F1 Cu1 N21 C23 81.9(5) 3_666 . . . ?
F1 Cu1 N21 C23 66.5(5) . . . . ?
N11 Cu1 N21 C23 -151.1(3) . . . . ?
N31 Cu1 N21 C23 -57.6(3) 3_666 . . . ?
F1 Cu1 N21 N22 -105.9(4) 3_666 . . . ?
F1 Cu1 N21 N22 -121.3(5) . . . . ?
N11 Cu1 N21 N22 21.1(2) . . . . ?
N31 Cu1 N21 N22 114.6(2) 3_666 . . . ?
C22 C21 N22 N21 0.2(4) . . . . ?
C22 C21 N22 C111 168.9(3) . . . . ?
C23 N21 N22 C21 -0.6(3) . . . . ?
Cu1 N21 N22 C21 -174.4(2) . . . . ?
C23 N21 N22 C111 -170.5(3) . . . . ?
Cu1 N21 N22 C111 15.7(4) . . . . ?
N12 C111 N22 C21 127.6(3) . . . . ?
C112 C111 N22 C21 -108.8(4) . . . . ?
N12 C111 N22 N21 -64.5(3) . . . . ?
C112 C111 N22 N21 59.1(3) . . . . ?
C32 C33 N31 N32 0.6(4) . . . . ?
C32 C33 N31 Cu1 154.2(3) . . . 3_666 ?
C32 C31 N32 N31 0.1(4) . . . . ?
C32 C31 N32 C118 -176.5(3) . . . . ?
C33 N31 N32 C31 -0.4(4) . . . . ?
Cu1 N31 N32 C31 -156.7(2) 3_666 . . . ?
C33 N31 N32 C118 176.5(3) . . . . ?
Cu1 N31 N32 C118 20.3(4) 3_666 . . . ?
N42 C118 N32 C31 110.4(4) . . . . ?
C116 C118 N32 C31 -125.7(4) . . . . ?
N42 C118 N32 N31 -65.9(3) . . . . ?
C116 C118 N32 N31 58.0(4) . . . . ?
C42 C43 N41 N42 -0.6(4) . . . . ?
C42 C43 N41 Cu1 -167.3(2) . . . 3_666 ?
C42 C41 N42 N41 0.1(3) . . . . ?
C42 C41 N42 C118 -178.9(3) . . . . ?
C43 N41 N42 C41 0.3(3) . . . . ?
Cu1 N41 N42 C41 167.8(2) 3_666 . . . ?
C43 N41 N42 C118 179.4(3) . . . . ?
Cu1 N41 N42 C118 -13.1(4) 3_666 . . . ?
N32 C118 N42 C41 -118.0(3) . . . . ?
C116 C118 N42 C41 118.0(3) . . . . ?
N32 C118 N42 N41 63.1(3) . . . . ?
C116 C118 N42 N41 -60.9(4) . . . . ?
N52 C51 C52 C53 0.6(4) . . . . ?
C51 C52 C53 N51 0.1(4) . . . . ?
N62 C61 C62 C63 -1.1(4) . . . . ?
C61 C62 C63 N61 -0.1(4) . . . . ?
N72 C71 C72 C73 0.2(4) . . . . ?
C71 C72 C73 N71 0.5(4) . . . . ?
N82 C81 C82 C83 0.0(4) . . . . ?
C81 C82 C83 N81 -0.7(4) . . . . ?
N52 C121 C122 C123 -21.7(4) . . . . ?
N62 C121 C122 C123 -144.2(3) . . . . ?
N52 C121 C122 C125 158.1(3) . . . . ?
N62 C121 C122 C125 35.5(4) . . . . ?
C125 C122 C123 C124 -1.3(5) . . . . ?
C121 C122 C123 C124 178.5(3) . . . . ?
C122 C123 C124 C123 0.9(7) . . . 4_565 ?
C123 C122 C125 C122 1.6(6) . . . 4_565 ?
C121 C122 C125 C122 -178.1(3) . . . 4_565 ?
N72 C126 C127 C128 -20.2(4) . . . . ?
N82 C126 C127 C128 -141.7(3) . . . . ?
N72 C126 C127 C130 160.0(3) . . . . ?
N82 C126 C127 C130 38.5(4) . . . . ?
C130 C127 C128 C129 -0.9(5) . . . . ?
C126 C127 C128 C129 179.3(3) . . . . ?
C127 C128 C129 C128 -0.3(7) . . . 4_565 ?
C128 C127 C130 C127 2.1(6) . . . 4_565 ?
C126 C127 C130 C127 -178.1(2) . . . 4_565 ?
C52 C53 N51 N52 -0.7(4) . . . . ?
C52 C53 N51 Cu2 -167.6(3) . . . . ?
N81 Cu2 N51 C53 -38.9(3) . . . . ?
N61 Cu2 N51 C53 139.8(3) . . . . ?
F2 Cu2 N51 C53 -131.4(3) . . . . ?
N71 Cu2 N51 C53 48.2(3) . . . . ?
N81 Cu2 N51 N52 155.9(2) . . . . ?
N61 Cu2 N51 N52 -25.4(2) . . . . ?
F2 Cu2 N51 N52 63.4(3) . . . . ?
N71 Cu2 N51 N52 -117.0(2) . . . . ?
C52 C51 N52 N51 -1.0(4) . . . . ?
C52 C51 N52 C121 -175.4(3) . . . . ?
C53 N51 N52 C51 1.0(4) . . . . ?
Cu2 N51 N52 C51 170.0(2) . . . . ?
C53 N51 N52 C121 176.1(3) . . . . ?
Cu2 N51 N52 C121 -14.9(4) . . . . ?
N62 C121 N52 C51 -122.1(4) . . . . ?
C122 C121 N52 C51 115.2(4) . . . . ?
N62 C121 N52 N51 63.8(4) . . . . ?
C122 C121 N52 N51 -58.9(4) . . . . ?
C62 C63 N61 N62 1.3(4) . . . . ?
C62 C63 N61 Cu2 179.2(2) . . . . ?
F2 Cu2 N61 C63 76.6(3) . . . . ?
N51 Cu2 N61 C63 -149.6(3) . . . . ?
N71 Cu2 N61 C63 -59.3(3) . . . . ?
F2 Cu2 N61 N62 -105.8(2) . . . . ?
N51 Cu2 N61 N62 27.9(2) . . . . ?
N71 Cu2 N61 N62 118.2(2) . . . . ?
C62 C61 N62 N61 2.0(4) . . . . ?
C62 C61 N62 C121 171.8(3) . . . . ?
C63 N61 N62 C61 -2.0(3) . . . . ?
Cu2 N61 N62 C61 180.0(2) . . . . ?
C63 N61 N62 C121 -172.8(3) . . . . ?
Cu2 N61 N62 C121 9.2(4) . . . . ?
N52 C121 N62 C61 128.4(3) . . . . ?
C122 C121 N62 C61 -108.3(4) . . . . ?
N52 C121 N62 N61 -62.7(4) . . . . ?
C122 C121 N62 N61 60.6(4) . . . . ?
C72 C73 N71 N72 -0.9(4) . . . . ?
C72 C73 N71 Cu2 -168.8(3) . . . . ?
N81 Cu2 N71 C73 137.9(3) . . . . ?
N61 Cu2 N71 C73 -40.3(3) . . . . ?
F2 Cu2 N71 C73 -133.5(3) . . . . ?
N51 Cu2 N71 C73 47.0(3) . . . . ?
N81 Cu2 N71 N72 -28.6(2) . . . . ?
N61 Cu2 N71 N72 153.2(2) . . . . ?
F2 Cu2 N71 N72 60.0(3) . . . . ?
N51 Cu2 N71 N72 -119.5(2) . . . . ?
C72 C71 N72 N71 -0.7(4) . . . . ?
C72 C71 N72 C126 -176.8(3) . . . . ?
C73 N71 N72 C71 1.0(4) . . . . ?
Cu2 N71 N72 C71 171.0(2) . . . . ?
C73 N71 N72 C126 177.6(3) . . . . ?
Cu2 N71 N72 C126 -12.4(4) . . . . ?
N82 C126 N72 C71 -120.5(3) . . . . ?
C127 C126 N72 C71 116.9(4) . . . . ?
N82 C126 N72 N71 63.7(3) . . . . ?
C127 C126 N72 N71 -59.0(4) . . . . ?
C82 C83 N81 N82 1.1(4) . . . . ?
C82 C83 N81 Cu2 172.8(2) . . . . ?
F2 Cu2 N81 C83 82.9(3) . . . . ?
N51 Cu2 N81 C83 -50.9(3) . . . . ?
N71 Cu2 N81 C83 -141.2(3) . . . . ?
F2 Cu2 N81 N82 -106.7(2) . . . . ?
N51 Cu2 N81 N82 119.5(2) . . . . ?
N71 Cu2 N81 N82 29.2(2) . . . . ?
C82 C81 N82 N81 0.7(4) . . . . ?
C82 C81 N82 C126 176.4(3) . . . . ?
C83 N81 N82 C81 -1.1(3) . . . . ?
Cu2 N81 N82 C81 -173.6(2) . . . . ?
C83 N81 N82 C126 -177.2(3) . . . . ?
Cu2 N81 N82 C126 10.3(4) . . . . ?
N72 C126 N82 C81 119.7(3) . . . . ?
C127 C126 N82 C81 -117.3(3) . . . . ?
N72 C126 N82 N81 -64.9(3) . . . . ?
C127 C126 N82 N81 58.1(4) . . . . ?
