#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303593.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_4303593
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(H2 O)'
_chemical_formula_sum            'C40 H40 B3 Cu2 F13 N16 O2'
_chemical_formula_weight         1183.39
_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                 102.9690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4946(5)
_cell_length_b                   42.288(2)
_cell_length_c                   11.3470(6)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.212
_cell_volume                     4907.3(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 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            67116
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0556
_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)+(0.0509P)²+8.3680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                7362
_reflns_number_total             8829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901352p_si_001_6.cif
_cod_data_source_block           Cu2H2O
_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_database_code               4303593
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 0.39104(4) 0.532714(10) 0.41400(4) 0.02637(13) Uani 1 1 d . . .
F1 F 0.493(3) 0.5020(6) 0.5201(18) 0.046(4) Uani 0.50 1 d P . .
C11 C 0.1897(4) 0.54007(9) 0.0489(4) 0.0326(9) Uani 1 1 d . . .
H11 H 0.1266 0.5318 -0.0174 0.039 Uiso 1 1 calc R . .
C12 C 0.2433(4) 0.56974(10) 0.0569(4) 0.0376(10) Uani 1 1 d . . .
H12 H 0.2257 0.5861 -0.0018 0.045 Uiso 1 1 calc R . .
C13 C 0.3288(4) 0.57065(9) 0.1697(4) 0.0356(10) Uani 1 1 d . . .
H13 H 0.3797 0.5886 0.2015 0.043 Uiso 1 1 calc R . .
C21 C 0.0758(4) 0.47195(9) 0.3132(4) 0.0345(9) Uani 1 1 d . . .
H21 H 0.0165 0.4600 0.2543 0.041 Uiso 1 1 calc R . .
C22 C 0.0808(4) 0.47270(10) 0.4337(4) 0.0380(10) Uani 1 1 d . . .
H22 H 0.0258 0.4616 0.4755 0.046 Uiso 1 1 calc R . .
C23 C 0.1823(4) 0.49303(9) 0.4833(4) 0.0327(9) Uani 1 1 d . . .
H23 H 0.2078 0.4984 0.5666 0.039 Uiso 1 1 calc R . .
C31 C 0.7389(5) 0.38194(10) 0.4541(4) 0.0412(11) Uani 1 1 d . . .
H31 H 0.7197 0.3622 0.4139 0.049 Uiso 1 1 calc R . .
C32 C 0.8593(5) 0.39233(11) 0.5134(4) 0.0471(12) Uani 1 1 d . . .
H32 H 0.9401 0.3814 0.5233 0.057 Uiso 1 1 calc R . .
C33 C 0.8386(4) 0.42238(10) 0.5565(4) 0.0379(10) Uani 1 1 d . . .
H33 H 0.9053 0.4354 0.6026 0.045 Uiso 1 1 calc R . .
C41 C 0.3345(4) 0.39519(10) 0.5139(4) 0.0343(9) Uani 1 1 d . . .
H41 H 0.2999 0.3765 0.4723 0.041 Uiso 1 1 calc R . .
C42 C 0.2878(4) 0.41035(10) 0.6013(4) 0.0348(9) Uani 1 1 d . . .
H42 H 0.2147 0.4043 0.6327 0.042 Uiso 1 1 calc R . .
C43 C 0.3679(4) 0.43633(9) 0.6352(4) 0.0316(9) Uani 1 1 d . . .
H43 H 0.3588 0.4512 0.6956 0.038 Uiso 1 1 calc R . .
C111 C 0.2247(4) 0.49217(9) 0.1847(3) 0.0271(8) Uani 1 1 d . . .
H111 H 0.1599 0.4821 0.1169 0.033 Uiso 1 1 calc R . .
C112 C 0.3508(4) 0.47354(8) 0.2035(3) 0.0285(8) Uani 1 1 d . . .
C113 C 0.4412(4) 0.47934(11) 0.1340(4) 0.0408(10) Uani 1 1 d . . .
H113 H 0.4250 0.4954 0.0739 0.049 Uiso 1 1 calc R . .
C114 C 0.5551(5) 0.46171(11) 0.1525(4) 0.0489(12) Uani 1 1 d . . .
H114 H 0.6168 0.4657 0.1045 0.059 Uiso 1 1 calc R . .
C115 C 0.5801(4) 0.43842(10) 0.2394(4) 0.0405(10) Uani 1 1 d . . .
H115 H 0.6585 0.4265 0.2512 0.049 Uiso 1 1 calc R . .
C116 C 0.4901(4) 0.43249(8) 0.3098(3) 0.0282(8) Uani 1 1 d . . .
C117 C 0.3751(4) 0.44982(9) 0.2894(3) 0.0273(8) Uani 1 1 d . . .
H117 H 0.3119 0.4453 0.3354 0.033 Uiso 1 1 calc R . .
C118 C 0.5149(4) 0.40687(9) 0.4062(3) 0.0303(9) Uani 1 1 d . . .
H118 H 0.4878 0.3862 0.3656 0.036 Uiso 1 1 calc R . .
N11 N 0.3303(3) 0.54306(7) 0.2279(3) 0.0305(7) Uani 1 1 d . . .
N12 N 0.2426(3) 0.52481(7) 0.1515(3) 0.0278(7) Uani 1 1 d . . .
N21 N 0.2389(3) 0.50390(7) 0.3981(3) 0.0270(7) Uani 1 1 d . . .
N22 N 0.1707(3) 0.49132(7) 0.2923(3) 0.0272(7) Uani 1 1 d . . .
N31 N 0.7132(3) 0.43026(7) 0.5243(3) 0.0320(8) Uani 1 1 d . . .
N32 N 0.6523(3) 0.40487(7) 0.4632(3) 0.0321(8) Uani 1 1 d . . .
N41 N 0.4595(3) 0.43754(7) 0.5712(3) 0.0264(7) Uani 1 1 d . . .
N42 N 0.4392(3) 0.41172(7) 0.4976(3) 0.0289(7) Uani 1 1 d . . .
Cu2 Cu 0.73630(5) 0.203594(12) 0.88691(4) 0.03069(14) Uani 1 1 d . . .
F2 F 0.7261(3) 0.2500 0.8881(3) 0.0389(8) Uani 1 2 d S . .
C51 C 1.0480(4) 0.13859(9) 0.9140(4) 0.0361(10) Uani 1 1 d . . .
H51 H 1.1324 0.1317 0.9554 0.043 Uiso 1 1 calc R . .
C52 C 0.9653(4) 0.12317(10) 0.8231(4) 0.0407(10) Uani 1 1 d . . .
H52 H 0.9796 0.1034 0.7884 0.049 Uiso 1 1 calc R . .
C53 C 0.8555(4) 0.14221(10) 0.7913(4) 0.0374(10) Uani 1 1 d . . .
H53 H 0.7804 0.1373 0.7299 0.045 Uiso 1 1 calc R . .
C61 C 0.9827(5) 0.19437(12) 1.2231(4) 0.0464(11) Uani 1 1 d . . .
H61 H 1.0662 0.1897 1.2728 0.056 Uiso 1 1 calc R . .
C62 C 0.8730(5) 0.20166(13) 1.2618(4) 0.0535(13) Uani 1 1 d . . .
H62 H 0.8641 0.2030 1.3431 0.064 Uiso 1 1 calc R . .
C63 C 0.7764(5) 0.20686(11) 1.1577(4) 0.0443(11) Uani 1 1 d . . .
H63 H 0.6884 0.2124 1.1568 0.053 Uiso 1 1 calc R . .
C71 C 0.4145(4) 0.13920(9) 0.8609(4) 0.0353(10) Uani 1 1 d . . .
H71 H 0.3314 0.1321 0.8173 0.042 Uiso 1 1 calc R . .
C72 C 0.4924(4) 0.12487(10) 0.9583(4) 0.0403(10) Uani 1 1 d . . .
H72 H 0.4748 0.1059 0.9963 0.048 Uiso 1 1 calc R . .
C73 C 0.6038(4) 0.14388(10) 0.9910(4) 0.0373(10) Uani 1 1 d . . .
H73 H 0.6761 0.1396 1.0561 0.045 Uiso 1 1 calc R . .
C81 C 0.4902(4) 0.19332(10) 0.5490(4) 0.0362(10) Uani 1 1 d . . .
H81 H 0.4071 0.1887 0.4984 0.043 Uiso 1 1 calc R . .
C82 C 0.6015(4) 0.20036(11) 0.5120(4) 0.0407(10) Uani 1 1 d . . .
H82 H 0.6117 0.2015 0.4310 0.049 Uiso 1 1 calc R . .
C83 C 0.6971(4) 0.20547(10) 0.6163(4) 0.0372(10) Uani 1 1 d . . .
H83 H 0.7856 0.2106 0.6179 0.045 Uiso 1 1 calc R . .
C121 C 1.0364(4) 0.19107(9) 1.0161(4) 0.0317(9) Uani 1 1 d . . .
H121 H 1.1257 0.1852 1.0631 0.038 Uiso 1 1 calc R . .
C122 C 1.0475(3) 0.22154(9) 0.9497(3) 0.0270(8) Uani 1 1 d . . .
C123 C 1.0647(4) 0.22167(10) 0.8321(4) 0.0327(9) Uani 1 1 d . . .
H123 H 1.0705 0.2022 0.7917 0.039 Uiso 1 1 calc R . .
C124 C 1.0734(5) 0.2500 0.7734(5) 0.0361(14) Uani 1 2 d S . .
H124 H 1.0854 0.2500 0.6929 0.043 Uiso 1 2 calc SR . .
C125 C 1.0406(5) 0.2500 1.0093(5) 0.0316(13) Uani 1 2 d S . .
H125 H 1.0313 0.2500 1.0906 0.038 Uiso 1 2 calc SR . .
C126 C 0.4322(4) 0.19076(10) 0.7530(3) 0.0309(9) Uani 1 1 d . . .
H126 H 0.3438 0.1848 0.7043 0.037 Uiso 1 1 calc R . .
C127 C 0.4191(3) 0.22150(10) 0.8184(3) 0.0294(9) Uani 1 1 d . . .
C128 C 0.3984(4) 0.22158(10) 0.9345(4) 0.0325(9) Uani 1 1 d . . .
H128 H 0.3916 0.2022 0.9748 0.039 Uiso 1 1 calc R . .
C129 C 0.3874(5) 0.2500 0.9918(5) 0.0360(14) Uani 1 2 d S . .
H129 H 0.3722 0.2500 1.0712 0.043 Uiso 1 2 calc SR . .
C130 C 0.4265(5) 0.2500 0.7588(5) 0.0295(12) Uani 1 2 d S . .
H130 H 0.4365 0.2500 0.6776 0.035 Uiso 1 2 calc SR . .
N51 N 0.8692(3) 0.16856(8) 0.8587(3) 0.0318(7) Uani 1 1 d . . .
N52 N 0.9876(3) 0.16553(8) 0.9346(3) 0.0330(8) Uani 1 1 d . . .
N61 N 0.8240(3) 0.20309(8) 1.0600(3) 0.0336(8) Uani 1 1 d . . .
N62 N 0.9517(3) 0.19488(8) 1.1016(3) 0.0339(8) Uani 1 1 d . . .
N71 N 0.5943(3) 0.16874(8) 0.9188(3) 0.0336(8) Uani 1 1 d . . .
N72 N 0.4781(3) 0.16555(8) 0.8382(3) 0.0326(8) Uani 1 1 d . . .
N81 N 0.6479(3) 0.20228(8) 0.7134(3) 0.0304(7) Uani 1 1 d . . .
N82 N 0.5199(3) 0.19417(8) 0.6708(3) 0.0304(7) Uani 1 1 d . . .
B2 B 0.0954(4) 0.17376(11) 0.5465(4) 0.0329(10) Uani 1 1 d D . .
F21 F -0.0264(2) 0.18512(7) 0.5515(2) 0.0483(7) Uani 1 1 d D . .
F22 F 0.1768(3) 0.19824(7) 0.5301(3) 0.0607(8) Uani 1 1 d D . .
F23 F 0.1506(2) 0.15824(6) 0.6541(2) 0.0459(6) Uani 1 1 d D . .
F24 F 0.0830(3) 0.15255(6) 0.4511(2) 0.0503(7) Uani 1 1 d D . .
B3 B 0.1524(5) 0.46067(13) 0.8430(5) 0.0413(12) Uani 1 1 d . . .
F31 F 0.2602(3) 0.47811(8) 0.8386(3) 0.0828(11) Uani 1 1 d . . .
F32 F 0.0815(3) 0.45432(8) 0.7297(3) 0.0720(9) Uani 1 1 d . . .
F33 F 0.1909(4) 0.43242(8) 0.9006(3) 0.0893(11) Uani 1 1 d . . .
F34 F 0.0771(3) 0.47742(8) 0.9077(3) 0.0633(8) Uani 1 1 d . . .
B1A B 0.3640(15) 0.1569(4) 0.2181(16) 0.0362(17) Uani 0.40 1 d PD A 1
F11A F 0.4983(13) 0.1555(9) 0.247(3) 0.045(2) Uani 0.40 1 d PD A 1
F12A F 0.3055(10) 0.1621(3) 0.3115(8) 0.057(3) Uani 0.40 1 d PD A 1
F13A F 0.3178(7) 0.1278(2) 0.1698(9) 0.066(2) Uani 0.40 1 d PD A 1
F14A F 0.3302(7) 0.1811(3) 0.1355(10) 0.066(3) Uani 0.40 1 d PD A 1
B1B B 0.3564(15) 0.1589(4) 0.2178(16) 0.0362(17) Uani 0.40 1 d PD B 2
F11B F 0.4885(14) 0.1569(9) 0.263(3) 0.045(2) Uani 0.40 1 d PD B 2
F12B F 0.3178(8) 0.1653(2) 0.0991(7) 0.038(2) Uiso 0.40 1 d PD B 2
F13B F 0.3024(12) 0.1811(3) 0.2806(11) 0.100(4) Uiso 0.40 1 d PD B 2
F14B F 0.3018(10) 0.1302(2) 0.2404(10) 0.084(3) Uiso 0.40 1 d PD B 2
B1C B 0.3768(19) 0.1684(5) 0.218(2) 0.0362(17) Uani 0.20 1 d PD C 3
F11C F 0.5091(16) 0.1655(5) 0.237(2) 0.045(2) Uani 0.20 1 d PD C 3
F12C F 0.330(2) 0.1981(4) 0.211(2) 0.089(6) Uiso 0.20 1 d PD C 3
F13C F 0.3100(18) 0.1504(6) 0.1211(17) 0.074(6) Uiso 0.20 1 d PD C 3
F14C F 0.3482(17) 0.1592(4) 0.3282(15) 0.039(6) Uiso 0.20 1 d PD C 3
O1 O 0.8993(10) 0.1182(2) 0.1851(9) 0.070(3) Uiso 0.50 1 d P D 4
O2 O 0.8917(10) 0.1069(3) 0.2060(9) 0.084(3) Uiso 0.50 1 d P D 4
H1 H 0.9314 0.1207 0.2598 0.125 Uiso 1 1 d R D 4
H2 H 0.9585 0.1060 0.1720 0.125 Uiso 1 1 d R D 4
O3 O 0.1236(11) 0.0874(3) 0.1346(11) 0.077(4) Uiso 0.50 1 d P E 5
H3A H 0.1379 0.0798 0.0704 0.115 Uiso 0.50 1 d PR E 5
H3B H 0.1815 0.1008 0.1633 0.115 Uiso 0.50 1 d PR E 5
O4 O 0.1049(9) 0.0805(2) 0.1164(8) 0.042(2) Uiso 0.50 1 d P F 6
H4A H 0.1367 0.0774 0.0558 0.063 Uiso 0.50 1 d PR F 6
H4B H 0.0380 0.0691 0.1082 0.063 Uiso 0.50 1 d PR F 6
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 F1 16.1(8) . 3_666 ?
F1 Cu1 N21 87.9(9) . . ?
F1 Cu1 N21 89.7(8) 3_666 . ?
F1 Cu1 N41 93.4(9) . 3_666 ?
F1 Cu1 N41 91.7(8) 3_666 3_666 ?
N21 Cu1 N41 178.62(13) . 3_666 ?
F1 Cu1 N11 140.1(4) . . ?
F1 Cu1 N11 124.2(4) 3_666 . ?
N21 Cu1 N11 88.87(12) . . ?
N41 Cu1 N11 90.48(12) 3_666 . ?
F1 Cu1 N31 123.2(4) . 3_666 ?
F1 Cu1 N31 139.2(4) 3_666 3_666 ?
N21 Cu1 N31 91.10(12) . 3_666 ?
N41 Cu1 N31 87.76(13) 3_666 3_666 ?
N11 Cu1 N31 96.62(13) . 3_666 ?
F1 F1 Cu1 85(6) 3_666 . ?
F1 F1 Cu1 79(6) 3_666 3_666 ?
Cu1 F1 Cu1 163.9(8) . 3_666 ?
N12 C11 C12 107.5(4) . . ?
N12 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
C11 C12 C13 104.9(4) . . ?
C11 C12 H12 127.5 . . ?
C13 C12 H12 127.5 . . ?
N11 C13 C12 111.3(4) . . ?
N11 C13 H13 124.3 . . ?
C12 C13 H13 124.3 . . ?
N22 C21 C22 107.4(4) . . ?
N22 C21 H21 126.3 . . ?
C22 C21 H21 126.3 . . ?
C21 C22 C23 106.0(4) . . ?
C21 C22 H22 127.0 . . ?
C23 C22 H22 127.0 . . ?
N21 C23 C22 110.3(4) . . ?
N21 C23 H23 124.8 . . ?
C22 C23 H23 124.8 . . ?
N32 C31 C32 107.2(4) . . ?
N32 C31 H31 126.4 . . ?
C32 C31 H31 126.4 . . ?
C31 C32 C33 105.5(4) . . ?
C31 C32 H32 127.3 . . ?
C33 C32 H32 127.3 . . ?
N31 C33 C32 110.8(4) . . ?
N31 C33 H33 124.6 . . ?
C32 C33 H33 124.6 . . ?
N42 C41 C42 107.1(4) . . ?
N42 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
C41 C42 C43 106.3(4) . . ?
C41 C42 H42 126.9 . . ?
C43 C42 H42 126.9 . . ?
N41 C43 C42 110.3(4) . . ?
N41 C43 H43 124.8 . . ?
C42 C43 H43 124.8 . . ?
N12 C111 N22 109.7(3) . . ?
N12 C111 C112 111.8(3) . . ?
N22 C111 C112 111.2(3) . . ?
N12 C111 H111 108.0 . . ?
N22 C111 H111 108.0 . . ?
C112 C111 H111 108.0 . . ?
C117 C112 C113 119.2(4) . . ?
C117 C112 C111 119.7(3) . . ?
C113 C112 C111 121.1(3) . . ?
C114 C113 C112 119.8(4) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C115 C114 C113 120.8(4) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C114 C115 C116 119.8(4) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C117 C116 C115 119.1(4) . . ?
C117 C116 C118 119.9(3) . . ?
C115 C116 C118 120.9(4) . . ?
C112 C117 C116 121.2(4) . . ?
C112 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
N32 C118 N42 109.8(3) . . ?
N32 C118 C116 110.9(3) . . ?
N42 C118 C116 112.3(3) . . ?
N32 C118 H118 107.9 . . ?
N42 C118 H118 107.9 . . ?
C116 C118 H118 107.9 . . ?
C13 N11 N12 104.5(3) . . ?
C13 N11 Cu1 129.9(3) . . ?
N12 N11 Cu1 122.1(2) . . ?
C11 N12 N11 111.8(3) . . ?
C11 N12 C111 129.1(3) . . ?
N11 N12 C111 118.9(3) . . ?
C23 N21 N22 106.0(3) . . ?
C23 N21 Cu1 129.0(3) . . ?
N22 N21 Cu1 125.0(2) . . ?
C21 N22 N21 110.2(3) . . ?
C21 N22 C111 127.0(3) . . ?
N21 N22 C111 120.2(3) . . ?
C33 N31 N32 105.4(3) . . ?
C33 N31 Cu1 130.5(3) . 3_666 ?
N32 N31 Cu1 122.4(2) . 3_666 ?
C31 N32 N31 111.1(3) . . ?
C31 N32 C118 129.1(4) . . ?
N31 N32 C118 119.3(3) . . ?
C43 N41 N42 105.8(3) . . ?
C43 N41 Cu1 129.2(3) . 3_666 ?
N42 N41 Cu1 124.7(2) . 3_666 ?
C41 N42 N41 110.5(3) . . ?
C41 N42 C118 128.1(3) . . ?
N41 N42 C118 121.0(3) . . ?
F2 Cu2 N61 91.03(14) . . ?
F2 Cu2 N81 91.19(13) . . ?
N61 Cu2 N81 177.76(14) . . ?
F2 Cu2 N51 137.87(14) . . ?
N61 Cu2 N51 88.11(13) . . ?
N81 Cu2 N51 90.43(13) . . ?
F2 Cu2 N71 129.26(13) . . ?
N61 Cu2 N71 90.62(13) . . ?
N81 Cu2 N71 87.76(13) . . ?
N51 Cu2 N71 92.87(12) . . ?
Cu2 F2 Cu2 173.5(2) 4_565 . ?
N52 C51 C52 107.0(4) . . ?
N52 C51 H51 126.5 . . ?
C52 C51 H51 126.5 . . ?
C51 C52 C53 105.8(4) . . ?
C51 C52 H52 127.1 . . ?
C53 C52 H52 127.1 . . ?
N51 C53 C52 111.0(4) . . ?
N51 C53 H53 124.5 . . ?
C52 C53 H53 124.5 . . ?
N62 C61 C62 107.5(4) . . ?
N62 C61 H61 126.2 . . ?
C62 C61 H61 126.2 . . ?
C61 C62 C63 105.7(4) . . ?
C61 C62 H62 127.1 . . ?
C63 C62 H62 127.1 . . ?
N61 C63 C62 110.6(4) . . ?
N61 C63 H63 124.7 . . ?
C62 C63 H63 124.7 . . ?
N72 C71 C72 106.8(4) . . ?
N72 C71 H71 126.6 . . ?
C72 C71 H71 126.6 . . ?
C71 C72 C73 105.9(4) . . ?
C71 C72 H72 127.1 . . ?
C73 C72 H72 127.1 . . ?
N71 C73 C72 110.5(4) . . ?
N71 C73 H73 124.7 . . ?
C72 C73 H73 124.7 . . ?
N82 C81 C82 107.1(4) . . ?
N82 C81 H81 126.5 . . ?
C82 C81 H81 126.5 . . ?
C81 C82 C83 106.2(4) . . ?
C81 C82 H82 126.9 . . ?
C83 C82 H82 126.9 . . ?
N81 C83 C82 110.6(4) . . ?
N81 C83 H83 124.7 . . ?
C82 C83 H83 124.7 . . ?
N52 C121 N62 109.1(3) . . ?
N52 C121 C122 112.0(3) . . ?
N62 C121 C122 111.3(3) . . ?
N52 C121 H121 108.1 . . ?
N62 C121 H121 108.1 . . ?
C122 C121 H121 108.1 . . ?
C123 C122 C125 119.8(4) . . ?
C123 C122 C121 121.7(3) . . ?
C125 C122 C121 118.6(4) . . ?
C124 C123 C122 120.2(4) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C123 C124 C123 120.0(5) 4_565 . ?
C123 C124 H124 120.0 4_565 . ?
C123 C124 H124 120.0 . . ?
C122 C125 C122 120.0(5) . 4_565 ?
C122 C125 H125 120.0 . . ?
C122 C125 H125 120.0 4_565 . ?
N72 C126 N82 109.7(3) . . ?
N72 C126 C127 111.0(3) . . ?
N82 C126 C127 111.6(3) . . ?
N72 C126 H126 108.2 . . ?
N82 C126 H126 108.2 . . ?
C127 C126 H126 108.2 . . ?
C128 C127 C130 119.9(4) . . ?
C128 C127 C126 121.2(4) . . ?
C130 C127 C126 118.9(4) . . ?
C127 C128 C129 119.8(4) . . ?
C127 C128 H128 120.1 . . ?
C129 C128 H128 120.1 . . ?
C128 C129 C128 120.6(5) 4_565 . ?
C128 C129 H129 119.7 4_565 . ?
C128 C129 H129 119.7 . . ?
C127 C130 C127 119.9(5) 4_565 . ?
C127 C130 H130 120.1 4_565 . ?
C127 C130 H130 120.1 . . ?
C53 N51 N52 104.5(3) . . ?
C53 N51 Cu2 132.9(3) . . ?
N52 N51 Cu2 121.0(2) . . ?
C51 N52 N51 111.7(3) . . ?
C51 N52 C121 129.2(3) . . ?
N51 N52 C121 118.9(3) . . ?
C63 N61 N62 105.5(3) . . ?
C63 N61 Cu2 130.8(3) . . ?
N62 N61 Cu2 123.4(3) . . ?
C61 N62 N61 110.7(3) . . ?
C61 N62 C121 129.4(4) . . ?
N61 N62 C121 119.6(3) . . ?
C73 N71 N72 105.6(3) . . ?
C73 N71 Cu2 132.9(3) . . ?
N72 N71 Cu2 120.0(2) . . ?
C71 N72 N71 111.1(3) . . ?
C71 N72 C126 129.0(3) . . ?
N71 N72 C126 119.4(3) . . ?
C83 N81 N82 105.5(3) . . ?
C83 N81 Cu2 129.9(3) . . ?
N82 N81 Cu2 124.3(2) . . ?
C81 N82 N81 110.6(3) . . ?
C81 N82 C126 128.3(3) . . ?
N81 N82 C126 120.7(3) . . ?
F21 B2 F22 110.6(4) . . ?
F21 B2 F24 109.3(4) . . ?
F22 B2 F24 109.4(4) . . ?
F21 B2 F23 109.6(3) . . ?
F22 B2 F23 108.9(4) . . ?
F24 B2 F23 109.1(3) . . ?
F32 B3 F31 110.8(4) . . ?
F32 B3 F33 108.5(4) . . ?
F31 B3 F33 109.3(5) . . ?
F32 B3 F34 110.2(4) . . ?
F31 B3 F34 108.6(4) . . ?
F33 B3 F34 109.4(4) . . ?
F12A B1A F11A 116.1(17) . . ?
F12A B1A F14A 108.4(13) . . ?
F11A B1A F14A 106.6(18) . . ?
F12A B1A F13A 106.0(12) . . ?
F11A B1A F13A 107.9(18) . . ?
F14A B1A F13A 112.0(13) . . ?
F12B B1B F11B 116.1(19) . . ?
F12B B1B F13B 108.3(13) . . ?
F11B B1B F13B 110.4(19) . . ?
F12B B1B F14B 108.5(13) . . ?
F11B B1B F14B 107.5(18) . . ?
F13B B1B F14B 105.4(13) . . ?
F12C B1C F11C 116.0(19) . . ?
F12C B1C F13C 110.3(17) . . ?
F11C B1C F13C 113.0(18) . . ?
F12C B1C F14C 99.6(16) . . ?
F11C B1C F14C 104.5(16) . . ?
F13C B1C F14C 112.5(18) . . ?
O2 O1 H1 74.8 . . ?
O2 O1 H2 74.0 . . ?
H1 O1 H2 96.3 . . ?
O1 O2 H1 68.2 . . ?
O1 O2 H2 68.9 . . ?
H1 O2 H2 92.1 . . ?
H3A O3 H3B 109.8 . . ?
H3B O3 H4A 112.8 . . ?
H3A O3 H4B 78.5 . . ?
H3B O3 H4B 171.5 . . ?
H4A O3 H4B 75.6 . . ?
H3A O4 H3B 88.2 . . ?
H3B O4 H4A 97.1 . . ?
H3A O4 H4B 116.1 . . ?
H3B O4 H4B 155.4 . . ?
H4A O4 H4B 107.2 . . ?
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) . ?
Cu1 F1 1.95(3) 3_666 ?
Cu1 N21 1.985(3) . ?
Cu1 N41 1.988(3) 3_666 ?
Cu1 N11 2.110(3) . ?
Cu1 N31 2.117(3) 3_666 ?
F1 F1 0.54(3) 3_666 ?
F1 Cu1 1.95(3) 3_666 ?
C11 N12 1.338(5) . ?
C11 C12 1.369(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 N11 1.339(5) . ?
C13 H13 0.9500 . ?
C21 N22 1.351(5) . ?
C21 C22 1.357(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 N21 1.325(5) . ?
C23 H23 0.9500 . ?
C31 N32 1.348(5) . ?
C31 C32 1.364(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(6) . ?
C32 H32 0.9500 . ?
C33 N31 1.327(5) . ?
C33 H33 0.9500 . ?
C41 N42 1.350(5) . ?
C41 C42 1.361(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 N41 1.328(5) . ?
C43 H43 0.9500 . ?
C111 N12 1.454(5) . ?
C111 N22 1.458(5) . ?
C111 C112 1.513(5) . ?
C111 H111 1.0000 . ?
C112 C117 1.382(5) . ?
C112 C113 1.385(5) . ?
C113 C114 1.384(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.377(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.390(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.386(5) . ?
C116 C118 1.520(5) . ?
C117 H117 0.9500 . ?
C118 N32 1.445(5) . ?
C118 N42 1.455(5) . ?
C118 H118 1.0000 . ?
N11 N12 1.356(4) . ?
N21 N22 1.360(4) . ?
N31 N32 1.358(4) . ?
N31 Cu1 2.117(3) 3_666 ?
N41 N42 1.362(4) . ?
N41 Cu1 1.988(3) 3_666 ?
Cu2 F2 1.9656(5) . ?
Cu2 N61 1.973(3) . ?
Cu2 N81 1.980(3) . ?
Cu2 N51 2.108(3) . ?
Cu2 N71 2.183(3) . ?
F2 Cu2 1.9653(5) 4_565 ?
C51 N52 1.349(5) . ?
C51 C52 1.357(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(6) . ?
C52 H52 0.9500 . ?
C53 N51 1.341(5) . ?
C53 H53 0.9500 . ?
C61 N62 1.343(5) . ?
C61 C62 1.356(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(6) . ?
C62 H62 0.9500 . ?
C63 N61 1.323(5) . ?
C63 H63 0.9500 . ?
C71 N72 1.354(5) . ?
C71 C72 1.360(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.398(6) . ?
C72 H72 0.9500 . ?
C73 N71 1.323(5) . ?
C73 H73 0.9500 . ?
C81 N82 1.348(5) . ?
C81 C82 1.360(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(6) . ?
C82 H82 0.9500 . ?
C83 N81 1.325(5) . ?
C83 H83 0.9500 . ?
C121 N52 1.439(5) . ?
C121 N62 1.464(5) . ?
C121 C122 1.510(5) . ?
C121 H121 1.0000 . ?
C122 C123 1.386(5) . ?
C122 C125 1.390(5) . ?
C123 C124 1.384(5) . ?
C123 H123 0.9500 . ?
C124 C123 1.383(5) 4_565 ?
C124 H124 0.9500 . ?
C125 C122 1.390(5) 4_565 ?
C125 H125 0.9500 . ?
C126 N72 1.447(5) . ?
C126 N82 1.457(5) . ?
C126 C127 1.518(6) . ?
C126 H126 1.0000 . ?
C127 C128 1.383(5) . ?
C127 C130 1.392(5) . ?
C128 C129 1.383(5) . ?
C128 H128 0.9500 . ?
C129 C128 1.383(5) 4_565 ?
C129 H129 0.9500 . ?
C130 C127 1.392(5) 4_565 ?
C130 H130 0.9500 . ?
N51 N52 1.350(4) . ?
N61 N62 1.362(4) . ?
N71 N72 1.357(4) . ?
N81 N82 1.366(4) . ?
B2 F21 1.379(5) . ?
B2 F22 1.381(5) . ?
B2 F24 1.390(5) . ?
B2 F23 1.392(5) . ?
B3 F32 1.359(6) . ?
B3 F31 1.361(6) . ?
B3 F33 1.378(6) . ?
B3 F34 1.388(6) . ?
B1A F12A 1.357(16) . ?
B1A F11A 1.375(12) . ?
B1A F14A 1.380(17) . ?
B1A F13A 1.387(17) . ?
B1B F12B 1.344(16) . ?
B1B F11B 1.369(12) . ?
B1B F13B 1.375(17) . ?
B1B F14B 1.390(17) . ?
B1C F12C 1.345(17) . ?
B1C F11C 1.362(15) . ?
B1C F13C 1.390(18) . ?
B1C F14C 1.404(19) . ?
O1 O2 0.548(14) . ?
O1 H1 0.8448 . ?
O1 H2 0.8478 . ?
O2 H1 0.8781 . ?
O2 H2 0.8732 . ?
O3 H3A 0.8399 . ?
O3 H3B 0.8400 . ?
O3 H4A 1.0263 . ?
O3 H4B 1.1723 . ?
O4 H3A 0.6882 . ?
O4 H3B 1.2123 . ?
O4 H4A 0.8399 . ?
O4 H4B 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A F33 0.84 2.18 3.015(12) 170 4_564
O4 H4A F33 0.84 2.01 2.846(9) 173 4_564
O3 H3B F13A 0.84 1.82 2.621(13) 159 .
O3 H3B F14B 0.84 1.85 2.685(16) 174 .
O1 H2 O3 0.85 2.03 2.859(15) 165 1_655
O1 H2 O4 0.85 2.09 2.926(13) 171 1_655
O2 H2 O3 0.87 2.03 2.853(16) 156 1_655
O2 H2 O4 0.87 2.09 2.882(14) 151 1_655
O1 H1 F24 0.84 2.74 3.510(10) 152 1_655
O2 H1 F24 0.88 2.74 3.603(11) 168 1_655
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 -0.3(5) . . . . ?
C11 C12 C13 N11 1.0(5) . . . . ?
N22 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 N21 -1.0(5) . . . . ?
N32 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 N31 -0.8(5) . . . . ?
N42 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 N41 0.6(5) . . . . ?
N12 C111 C112 C117 146.6(3) . . . . ?
N22 C111 C112 C117 23.6(5) . . . . ?
N12 C111 C112 C113 -34.9(5) . . . . ?
N22 C111 C112 C113 -157.9(4) . . . . ?
C117 C112 C113 C114 -0.9(6) . . . . ?
C111 C112 C113 C114 -179.4(4) . . . . ?
C112 C113 C114 C115 -0.1(7) . . . . ?
C113 C114 C115 C116 -0.1(7) . . . . ?
C114 C115 C116 C117 1.2(6) . . . . ?
C114 C115 C116 C118 179.8(4) . . . . ?
C113 C112 C117 C116 2.1(6) . . . . ?
C111 C112 C117 C116 -179.4(3) . . . . ?
C115 C116 C117 C112 -2.3(6) . . . . ?
C118 C116 C117 C112 179.1(3) . . . . ?
C117 C116 C118 N32 -146.1(3) . . . . ?
C115 C116 C118 N32 35.3(5) . . . . ?
C117 C116 C118 N42 -22.8(5) . . . . ?
C115 C116 C118 N42 158.6(4) . . . . ?
C12 C13 N11 N12 -1.2(5) . . . . ?
C12 C13 N11 Cu1 -159.8(3) . . . . ?
F1 Cu1 N11 C13 -135.2(14) . . . . ?
F1 Cu1 N11 C13 -131.7(11) 3_666 . . . ?
N21 Cu1 N11 C13 139.5(4) . . . . ?
N41 Cu1 N11 C13 -39.3(4) 3_666 . . . ?
N31 Cu1 N11 C13 48.5(4) 3_666 . . . ?
F1 Cu1 N11 N12 69.5(14) . . . . ?
F1 Cu1 N11 N12 73.0(11) 3_666 . . . ?
N21 Cu1 N11 N12 -15.9(3) . . . . ?
N41 Cu1 N11 N12 165.3(3) 3_666 . . . ?
N31 Cu1 N11 N12 -106.9(3) 3_666 . . . ?
C12 C11 N12 N11 -0.4(4) . . . . ?
C12 C11 N12 C111 -175.7(4) . . . . ?
C13 N11 N12 C11 1.0(4) . . . . ?
Cu1 N11 N12 C11 161.7(3) . . . . ?
C13 N11 N12 C111 176.8(3) . . . . ?
Cu1 N11 N12 C111 -22.5(4) . . . . ?
N22 C111 N12 C11 -120.0(4) . . . . ?
C112 C111 N12 C11 116.2(4) . . . . ?
N22 C111 N12 N11 65.0(4) . . . . ?
C112 C111 N12 N11 -58.8(4) . . . . ?
C22 C23 N21 N22 1.9(4) . . . . ?
C22 C23 N21 Cu1 -178.3(3) . . . . ?
F1 Cu1 N21 C23 59.6(5) . . . . ?
F1 Cu1 N21 C23 75.6(5) 3_666 . . . ?
N11 Cu1 N21 C23 -160.1(3) . . . . ?
N31 Cu1 N21 C23 -63.5(3) 3_666 . . . ?
F1 Cu1 N21 N22 -120.7(5) . . . . ?
F1 Cu1 N21 N22 -104.6(5) 3_666 . . . ?
N11 Cu1 N21 N22 19.6(3) . . . . ?
N31 Cu1 N21 N22 116.2(3) 3_666 . . . ?
C22 C21 N22 N21 1.6(4) . . . . ?
C22 C21 N22 C111 163.2(4) . . . . ?
C23 N21 N22 C21 -2.2(4) . . . . ?
Cu1 N21 N22 C21 178.0(3) . . . . ?
C23 N21 N22 C111 -165.2(3) . . . . ?
Cu1 N21 N22 C111 15.0(4) . . . . ?
N12 C111 N22 C21 138.3(4) . . . . ?
C112 C111 N22 C21 -97.5(4) . . . . ?
N12 C111 N22 N21 -61.7(4) . . . . ?
C112 C111 N22 N21 62.4(4) . . . . ?
C32 C33 N31 N32 1.7(5) . . . . ?
C32 C33 N31 Cu1 166.4(3) . . . 3_666 ?
C32 C31 N32 N31 1.5(5) . . . . ?
C32 C31 N32 C118 173.3(4) . . . . ?
C33 N31 N32 C31 -1.9(4) . . . . ?
Cu1 N31 N32 C31 -168.2(3) 3_666 . . . ?
C33 N31 N32 C118 -174.6(3) . . . . ?
Cu1 N31 N32 C118 19.1(4) 3_666 . . . ?
N42 C118 N32 C31 125.8(4) . . . . ?
C116 C118 N32 C31 -109.5(4) . . . . ?
N42 C118 N32 N31 -63.0(4) . . . . ?
C116 C118 N32 N31 61.7(4) . . . . ?
C42 C43 N41 N42 -1.3(4) . . . . ?
C42 C43 N41 Cu1 -175.4(3) . . . 3_666 ?
C42 C41 N42 N41 -1.1(4) . . . . ?
C42 C41 N42 C118 -173.4(4) . . . . ?
C43 N41 N42 C41 1.5(4) . . . . ?
Cu1 N41 N42 C41 175.9(3) 3_666 . . . ?
C43 N41 N42 C118 174.4(3) . . . . ?
Cu1 N41 N42 C118 -11.1(5) 3_666 . . . ?
N32 C118 N42 C41 -128.5(4) . . . . ?
C116 C118 N42 C41 107.6(4) . . . . ?
N32 C118 N42 N41 59.9(4) . . . . ?
C116 C118 N42 N41 -64.0(4) . . . . ?
N52 C51 C52 C53 0.4(5) . . . . ?
C51 C52 C53 N51 0.5(5) . . . . ?
N62 C61 C62 C63 -0.7(6) . . . . ?
C61 C62 C63 N61 -0.2(6) . . . . ?
N72 C71 C72 C73 -0.1(4) . . . . ?
C71 C72 C73 N71 0.7(5) . . . . ?
N82 C81 C82 C83 -0.2(5) . . . . ?
C81 C82 C83 N81 -0.9(5) . . . . ?
N52 C121 C122 C123 -26.0(5) . . . . ?
N62 C121 C122 C123 -148.5(4) . . . . ?
N52 C121 C122 C125 154.2(4) . . . . ?
N62 C121 C122 C125 31.7(5) . . . . ?
C125 C122 C123 C124 -0.8(6) . . . . ?
C121 C122 C123 C124 179.4(4) . . . . ?
C122 C123 C124 C123 -0.1(8) . . . 4_565 ?
C123 C122 C125 C122 1.7(7) . . . 4_565 ?
C121 C122 C125 C122 -178.5(3) . . . 4_565 ?
N72 C126 C127 C128 -25.6(5) . . . . ?
N82 C126 C127 C128 -148.3(3) . . . . ?
N72 C126 C127 C130 155.3(4) . . . . ?
N82 C126 C127 C130 32.6(5) . . . . ?
C130 C127 C128 C129 -1.2(6) . . . . ?
C126 C127 C128 C129 179.7(4) . . . . ?
C127 C128 C129 C128 -0.7(8) . . . 4_565 ?
C128 C127 C130 C127 3.1(7) . . . 4_565 ?
C126 C127 C130 C127 -177.8(3) . . . 4_565 ?
C52 C53 N51 N52 -1.2(4) . . . . ?
C52 C53 N51 Cu2 -166.5(3) . . . . ?
F2 Cu2 N51 C53 -132.2(4) . . . . ?
N61 Cu2 N51 C53 138.4(4) . . . . ?
N81 Cu2 N51 C53 -39.9(4) . . . . ?
N71 Cu2 N51 C53 47.9(4) . . . . ?
F2 Cu2 N51 N52 64.4(4) . . . . ?
N61 Cu2 N51 N52 -25.0(3) . . . . ?
N81 Cu2 N51 N52 156.7(3) . . . . ?
N71 Cu2 N51 N52 -115.6(3) . . . . ?
C52 C51 N52 N51 -1.2(5) . . . . ?
C52 C51 N52 C121 -175.7(4) . . . . ?
C53 N51 N52 C51 1.4(4) . . . . ?
Cu2 N51 N52 C51 169.0(3) . . . . ?
C53 N51 N52 C121 176.6(3) . . . . ?
Cu2 N51 N52 C121 -15.9(4) . . . . ?
N62 C121 N52 C51 -121.2(4) . . . . ?
C122 C121 N52 C51 115.1(4) . . . . ?
N62 C121 N52 N51 64.6(4) . . . . ?
C122 C121 N52 N51 -59.1(4) . . . . ?
C62 C63 N61 N62 1.0(5) . . . . ?
C62 C63 N61 Cu2 174.4(3) . . . . ?
F2 Cu2 N61 C63 77.1(4) . . . . ?
N51 Cu2 N61 C63 -145.0(4) . . . . ?
N71 Cu2 N61 C63 -52.2(4) . . . . ?
F2 Cu2 N61 N62 -110.5(3) . . . . ?
N51 Cu2 N61 N62 27.3(3) . . . . ?
N71 Cu2 N61 N62 120.2(3) . . . . ?
C62 C61 N62 N61 1.3(5) . . . . ?
C62 C61 N62 C121 174.9(4) . . . . ?
C63 N61 N62 C61 -1.4(5) . . . . ?
Cu2 N61 N62 C61 -175.4(3) . . . . ?
C63 N61 N62 C121 -175.7(4) . . . . ?
Cu2 N61 N62 C121 10.3(5) . . . . ?
N52 C121 N62 C61 124.1(4) . . . . ?
C122 C121 N62 C61 -111.8(5) . . . . ?
N52 C121 N62 N61 -62.9(4) . . . . ?
C122 C121 N62 N61 61.2(4) . . . . ?
C72 C73 N71 N72 -1.0(4) . . . . ?
C72 C73 N71 Cu2 -166.2(3) . . . . ?
F2 Cu2 N71 C73 -128.7(4) . . . . ?
N61 Cu2 N71 C73 -36.9(4) . . . . ?
N81 Cu2 N71 C73 141.6(4) . . . . ?
N51 Cu2 N71 C73 51.2(4) . . . . ?
F2 Cu2 N71 N72 67.7(3) . . . . ?
N61 Cu2 N71 N72 159.6(3) . . . . ?
N81 Cu2 N71 N72 -22.0(3) . . . . ?
N51 Cu2 N71 N72 -112.3(3) . . . . ?
C72 C71 N72 N71 -0.5(4) . . . . ?
C72 C71 N72 C126 -172.7(4) . . . . ?
C73 N71 N72 C71 0.9(4) . . . . ?
Cu2 N71 N72 C71 168.5(3) . . . . ?
C73 N71 N72 C126 174.0(3) . . . . ?
Cu2 N71 N72 C126 -18.5(4) . . . . ?
N82 C126 N72 C71 -123.2(4) . . . . ?
C127 C126 N72 C71 113.1(4) . . . . ?
N82 C126 N72 N71 65.1(4) . . . . ?
C127 C126 N72 N71 -58.6(4) . . . . ?
C82 C83 N81 N82 1.6(5) . . . . ?
C82 C83 N81 Cu2 175.1(3) . . . . ?
F2 Cu2 N81 C83 84.2(4) . . . . ?
N51 Cu2 N81 C83 -53.7(4) . . . . ?
N71 Cu2 N81 C83 -146.6(4) . . . . ?
F2 Cu2 N81 N82 -103.3(3) . . . . ?
N51 Cu2 N81 N82 118.8(3) . . . . ?
N71 Cu2 N81 N82 25.9(3) . . . . ?
C82 C81 N82 N81 1.2(5) . . . . ?
C82 C81 N82 C126 174.7(4) . . . . ?
C83 N81 N82 C81 -1.8(4) . . . . ?
Cu2 N81 N82 C81 -175.8(3) . . . . ?
C83 N81 N82 C126 -175.8(3) . . . . ?
Cu2 N81 N82 C126 10.2(5) . . . . ?
N72 C126 N82 C81 124.9(4) . . . . ?
C127 C126 N82 C81 -111.8(4) . . . . ?
N72 C126 N82 N81 -62.2(4) . . . . ?
C127 C126 N82 N81 61.2(4) . . . . ?
