#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001353.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_7001353
loop_
_publ_author_name
'Almesåker, Ann'
'Gamez, Patrick'
'Reedijk, Jan'
'Scott, Janet L.'
'Spiccia, Leone'
'Teat, Simon J.'
_publ_section_title
;
 Stabilisation of a very short Cu--F bond within the protected cavity
 of a copper(ii) compound from a tris(2-aminoethyl)amine derivative
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4077
_journal_page_last               4080
_journal_paper_doi               10.1039/b902907a
_journal_year                    2009
_chemical_formula_sum            'C49 H53 B Cu F5 N7 O7'
_chemical_formula_weight         1021.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.741(2)
_cell_angle_beta                 92.388(2)
_cell_angle_gamma                104.621(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2815(8)
_cell_length_b                   14.9581(14)
_cell_length_c                   17.4574(16)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.51
_cell_volume                     2327.8(4)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SIR97 through WinGX'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34376
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         33.67
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS, Madison, WI, US'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13933
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0566
_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)+(0.0763P)²+0.5471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                10521
_reflns_number_total             13933
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b902907a.txt
_cod_data_source_block           CuF_complex
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25995(3) 0.842420(18) 0.156740(15) 0.02850(9) Uani 1 1 d . . .
F1 F 0.30459(19) 0.76123(11) 0.21917(9) 0.0468(4) Uani 1 1 d . . .
N1 N 0.21435(19) 0.92603(12) 0.08175(10) 0.0253(3) Uani 1 1 d . . .
C1 C 0.0626(3) 0.93944(17) 0.09476(12) 0.0324(4) Uani 1 1 d . . .
H1A H -0.0146 0.8849 0.0696 0.039 Uiso 1 1 calc R . .
H1B H 0.0507 0.9952 0.0717 0.039 Uiso 1 1 calc R . .
C2 C 0.0431(3) 0.95130(18) 0.18079(13) 0.0354(5) Uani 1 1 d . . .
H2A H 0.1169 1.0077 0.2057 0.043 Uiso 1 1 calc R . .
H2B H -0.0582 0.9586 0.1897 0.043 Uiso 1 1 calc R . .
N2 N 0.0647(2) 0.86854(14) 0.21418(11) 0.0312(4) Uani 1 1 d D . .
C3 C 0.0784(2) 0.87313(17) 0.29724(12) 0.0324(4) Uani 1 1 d . . .
C4 C 0.1261(3) 0.95737(19) 0.34368(15) 0.0444(6) Uani 1 1 d . . .
H4A H 0.1429 1.0141 0.3213 0.053 Uiso 1 1 calc R . .
C5 C 0.1491(4) 0.9585(2) 0.42308(16) 0.0530(7) Uani 1 1 d . . .
H5A H 0.1806 1.0163 0.4548 0.064 Uiso 1 1 calc R . .
C6 C 0.1266(3) 0.8769(2) 0.45611(14) 0.0456(6) Uani 1 1 d . . .
H6A H 0.1450 0.8781 0.5102 0.055 Uiso 1 1 calc R . .
C7 C 0.0771(3) 0.79333(19) 0.41013(14) 0.0400(5) Uani 1 1 d . . .
H7A H 0.0610 0.7371 0.4332 0.048 Uiso 1 1 calc R . .
C8 C 0.0500(3) 0.78929(17) 0.33034(13) 0.0369(5) Uani 1 1 d . . .
C9 C -0.0119(4) 0.69837(19) 0.27983(15) 0.0529(8) Uani 1 1 d . . .
H9A H -0.1121 0.6974 0.2575 0.064 Uiso 1 1 calc R . .
H9B H 0.0531 0.6953 0.2366 0.064 Uiso 1 1 calc R . .
C10 C -0.0242(4) 0.6136(2) 0.32116(15) 0.0546(8) Uani 1 1 d . . .
C11 C -0.1550(4) 0.5753(2) 0.35560(18) 0.0616(9) Uani 1 1 d . . .
H11A H -0.2371 0.6023 0.3530 0.074 Uiso 1 1 calc R . .
C12 C -0.1637(5) 0.4964(2) 0.39408(18) 0.0693(11) Uani 1 1 d . . .
H12A H -0.2523 0.4686 0.4173 0.083 Uiso 1 1 calc R . .
C13 C -0.0414(5) 0.4598(2) 0.39776(16) 0.0617(9) Uani 1 1 d . . .
C14 C 0.0877(6) 0.4976(2) 0.3658(2) 0.0724(11) Uani 1 1 d . . .
H14A H 0.1712 0.4722 0.3705 0.087 Uiso 1 1 calc R . .
C15 C 0.0949(5) 0.5739(2) 0.32634(19) 0.0668(10) Uani 1 1 d . . .
H15A H 0.1834 0.5997 0.3022 0.080 Uiso 1 1 calc R . .
N5 N -0.0539(5) 0.3759(2) 0.43793(16) 0.0771(11) Uani 1 1 d . . .
O1 O 0.0609(5) 0.3500(2) 0.44870(18) 0.0999(11) Uani 1 1 d . . .
O2 O -0.1754(5) 0.3367(2) 0.45685(17) 0.0969(11) Uani 1 1 d . . .
C16 C 0.3281(3) 1.01773(15) 0.09426(13) 0.0342(5) Uani 1 1 d . . .
H16A H 0.2967 1.0592 0.1344 0.041 Uiso 1 1 calc R . .
H16B H 0.3350 1.0474 0.0459 0.041 Uiso 1 1 calc R . .
C17 C 0.4787(3) 1.00542(18) 0.11912(14) 0.0367(5) Uani 1 1 d . . .
H17A H 0.5200 0.9763 0.0747 0.044 Uiso 1 1 calc R . .
H17B H 0.5478 1.0671 0.1358 0.044 Uiso 1 1 calc R . .
N3 N 0.4691(2) 0.94653(14) 0.18340(11) 0.0325(4) Uani 1 1 d D . .
C18 C 0.4963(3) 0.99364(18) 0.26110(13) 0.0356(5) Uani 1 1 d . . .
C19 C 0.4652(3) 1.07965(18) 0.27749(16) 0.0470(6) Uani 1 1 d . . .
H19A H 0.4269 1.1073 0.2373 0.056 Uiso 1 1 calc R . .
C20 C 0.4897(4) 1.1255(2) 0.35195(17) 0.0594(9) Uani 1 1 d . . .
H20A H 0.4695 1.1845 0.3623 0.071 Uiso 1 1 calc R . .
C21 C 0.5432(4) 1.0851(2) 0.41075(17) 0.0590(8) Uani 1 1 d . . .
H21A H 0.5580 1.1154 0.4620 0.071 Uiso 1 1 calc R . .
C22 C 0.5750(3) 1.0004(2) 0.39460(16) 0.0506(7) Uani 1 1 d . . .
H22A H 0.6121 0.9731 0.4355 0.061 Uiso 1 1 calc R . .
C23 C 0.5545(3) 0.9531(2) 0.31997(14) 0.0408(5) Uani 1 1 d . . .
C24 C 0.6040(3) 0.8643(2) 0.30263(16) 0.0528(7) Uani 1 1 d U . .
H24A H 0.5374 0.8246 0.2598 0.063 Uiso 1 1 calc R . .
H24B H 0.7062 0.8806 0.2848 0.063 Uiso 1 1 calc R . .
C25 C 0.6033(3) 0.8090(2) 0.37037(16) 0.0515(7) Uani 1 1 d U . .
C26 C 0.7296(4) 0.8220(3) 0.42030(19) 0.0682(10) Uani 1 1 d U . .
H26A H 0.8192 0.8659 0.4113 0.082 Uiso 1 1 calc R . .
C27 C 0.7260(4) 0.7719(3) 0.4826(2) 0.0746(10) Uani 1 1 d U . .
H27A H 0.8111 0.7829 0.5178 0.089 Uiso 1 1 calc R . .
C28 C 0.5972(4) 0.7057(3) 0.49310(19) 0.0674(9) Uani 1 1 d U . .
C29 C 0.4695(5) 0.6911(3) 0.4459(2) 0.0690(9) Uani 1 1 d U . .
H29A H 0.3814 0.6457 0.4545 0.083 Uiso 1 1 calc R . .
C30 C 0.4732(4) 0.7447(3) 0.38500(19) 0.0615(8) Uani 1 1 d U . .
H30A H 0.3850 0.7373 0.3527 0.074 Uiso 1 1 calc R . .
N6 N 0.5929(5) 0.6498(4) 0.5586(2) 0.0863(11) Uani 1 1 d U . .
O3 O 0.5039(6) 0.5774(3) 0.5578(2) 0.1260(15) Uani 1 1 d U . .
O4 O 0.6781(4) 0.6884(3) 0.6170(2) 0.1218(13) Uani 1 1 d U . .
C31 C 0.2199(3) 0.87938(15) 0.00238(12) 0.0294(4) Uani 1 1 d . . .
H31A H 0.3252 0.8849 -0.0090 0.035 Uiso 1 1 calc R . .
H31B H 0.1751 0.9108 -0.0359 0.035 Uiso 1 1 calc R . .
C32 C 0.1359(3) 0.77727(15) -0.00454(12) 0.0313(4) Uani 1 1 d . . .
H32A H 0.0275 0.7713 -0.0024 0.038 Uiso 1 1 calc R . .
H32B H 0.1527 0.7454 -0.0546 0.038 Uiso 1 1 calc R . .
N4 N 0.1902(2) 0.73395(12) 0.05995(10) 0.0274(3) Uani 1 1 d D . .
C33 C 0.0961(2) 0.64755(14) 0.07854(12) 0.0266(4) Uani 1 1 d . . .
C34 C -0.0570(2) 0.63556(16) 0.08110(13) 0.0306(4) Uani 1 1 d . . .
H34A H -0.1007 0.6832 0.0672 0.037 Uiso 1 1 calc R . .
C35 C -0.1468(2) 0.55462(17) 0.10374(13) 0.0338(5) Uani 1 1 d . . .
H35A H -0.2511 0.5473 0.1060 0.041 Uiso 1 1 calc R . .
C36 C -0.0836(3) 0.48510(17) 0.12283(15) 0.0372(5) Uani 1 1 d . . .
H36A H -0.1446 0.4292 0.1376 0.045 Uiso 1 1 calc R . .
C37 C 0.0690(3) 0.49675(16) 0.12048(15) 0.0349(5) Uani 1 1 d . . .
H37A H 0.1113 0.4484 0.1339 0.042 Uiso 1 1 calc R . .
C38 C 0.1618(2) 0.57737(15) 0.09895(13) 0.0298(4) Uani 1 1 d . . .
C39 C 0.3293(3) 0.59258(17) 0.09767(16) 0.0374(5) Uani 1 1 d . . .
H39A H 0.3568 0.5981 0.0438 0.045 Uiso 1 1 calc R . .
H39B H 0.3781 0.6525 0.1287 0.045 Uiso 1 1 calc R . .
C40 C 0.3912(2) 0.51783(16) 0.12768(14) 0.0333(5) Uani 1 1 d . . .
C41 C 0.4029(3) 0.44116(17) 0.07878(15) 0.0359(5) Uani 1 1 d . . .
H41A H 0.3671 0.4346 0.0262 0.043 Uiso 1 1 calc R . .
C42 C 0.4653(3) 0.37411(17) 0.10485(16) 0.0386(5) Uani 1 1 d . . .
H42A H 0.4740 0.3223 0.0709 0.046 Uiso 1 1 calc R . .
C43 C 0.5145(3) 0.38475(17) 0.18171(16) 0.0376(5) Uani 1 1 d . . .
C44 C 0.5020(3) 0.4587(2) 0.23301(16) 0.0450(6) Uani 1 1 d . . .
H44A H 0.5345 0.4635 0.2860 0.054 Uiso 1 1 calc R . .
C45 C 0.4410(3) 0.52529(18) 0.20506(16) 0.0420(6) Uani 1 1 d . . .
H45A H 0.4329 0.5771 0.2392 0.050 Uiso 1 1 calc R . .
N7 N 0.5868(3) 0.31602(17) 0.20939(17) 0.0528(6) Uani 1 1 d . . .
O5 O 0.6276(3) 0.32377(18) 0.27717(17) 0.0776(8) Uani 1 1 d . . .
O6 O 0.6043(3) 0.25402(18) 0.16140(18) 0.0789(8) Uani 1 1 d . . .
B1 B 0.6713(6) 0.8164(4) 0.0678(3) 0.0431(16) Uani 0.50 1 d PDU A 1
F11 F 0.7064(6) 0.7695(4) 0.1274(3) 0.0735(13) Uani 0.50 1 d PDU A 1
F12 F 0.7222(5) 0.9110(3) 0.0932(3) 0.0507(10) Uani 0.50 1 d PDU A 1
B1' B 0.6645(6) 0.7977(5) 0.0660(3) 0.0454(17) Uani 0.50 1 d PDU A 2
F11' F 0.6557(5) 0.7153(4) 0.0953(3) 0.0773(14) Uani 0.50 1 d PDU A 2
F12' F 0.7140(5) 0.8710(4) 0.1213(3) 0.0771(15) Uani 0.50 1 d PDU A 2
F13 F 0.51969(16) 0.79590(11) 0.04268(11) 0.0509(4) Uani 1 1 d DU . .
F14 F 0.75293(17) 0.80058(13) 0.00526(10) 0.0534(4) Uani 1 1 d DU . .
O1S O 1.0103(3) 0.85758(15) 0.83641(13) 0.0577(5) Uani 1 1 d . . .
C1S C 0.8885(4) 0.7778(2) 0.8146(2) 0.0611(8) Uani 1 1 d . . .
H1SA H 0.8030 0.7959 0.7907 0.073 Uiso 1 1 calc R . .
H1SB H 0.8556 0.7454 0.8600 0.073 Uiso 1 1 calc R . .
C2S C 0.9483(5) 0.7170(3) 0.7576(3) 0.0842(13) Uani 1 1 d . . .
H2SA H 0.9992 0.6767 0.7840 0.101 Uiso 1 1 calc R . .
H2SB H 0.8677 0.6776 0.7209 0.101 Uiso 1 1 calc R . .
C3S C 1.0559(5) 0.7858(3) 0.7177(2) 0.0784(11) Uani 1 1 d . . .
H3SA H 1.1328 0.7583 0.6947 0.094 Uiso 1 1 calc R . .
H3SB H 1.0042 0.8101 0.6770 0.094 Uiso 1 1 calc R . .
C4S C 1.1215(4) 0.8591(2) 0.7819(2) 0.0636(9) Uani 1 1 d . . .
H4SA H 1.2116 0.8468 0.8064 0.076 Uiso 1 1 calc R . .
H4SB H 1.1502 0.9207 0.7624 0.076 Uiso 1 1 calc R . .
H4N H 0.2784(16) 0.7282(19) 0.0484(15) 0.033(7) Uiso 1 1 d D . .
H3N H 0.533(3) 0.9128(18) 0.1806(18) 0.048(9) Uiso 1 1 d D . .
H2N H -0.009(2) 0.8215(15) 0.1962(18) 0.050(9) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
B B -0.0010 0.0008
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F -0.0053 0.0125
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.1330 1.4803
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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 N1 175.92(7) . . ?
F1 Cu1 N2 98.36(8) . . ?
F1 Cu1 N3 95.20(8) . . ?
F1 Cu1 N4 91.99(7) . . ?
N1 Cu1 N2 84.79(7) . . ?
N1 Cu1 N3 85.62(7) . . ?
N1 Cu1 N4 84.45(7) . . ?
N2 Cu1 N3 116.71(7) . . ?
N2 Cu1 N4 110.80(7) . . ?
N3 Cu1 N4 130.16(7) . . ?
Cu1 N1 C1 108.32(12) . . ?
Cu1 N1 C16 109.74(13) . . ?
Cu1 N1 C31 107.26(12) . . ?
C1 N1 C16 109.89(17) . . ?
C1 N1 C31 111.39(16) . . ?
C16 N1 C31 110.18(16) . . ?
N1 C1 C2 109.58(17) . . ?
C1 C2 N2 108.79(19) . . ?
Cu1 N2 C2 102.65(13) . . ?
Cu1 N2 C3 114.26(14) . . ?
C2 N2 C3 117.49(19) . . ?
N2 C3 C4 121.7(2) . . ?
N2 C3 C8 118.1(2) . . ?
C4 C3 C8 120.1(2) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C6 C7 119.4(2) . . ?
C6 C7 C8 121.6(2) . . ?
C3 C8 C7 118.2(2) . . ?
C3 C8 C9 119.6(2) . . ?
C7 C8 C9 122.1(2) . . ?
C8 C9 C10 114.2(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C15 120.3(3) . . ?
C11 C10 C15 119.6(3) . . ?
C10 C11 C12 119.1(4) . . ?
C11 C12 C13 119.0(3) . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 N5 118.0(4) . . ?
C14 C13 N5 119.6(4) . . ?
C13 C14 C15 118.5(4) . . ?
C10 C15 C14 121.4(4) . . ?
C13 N5 O1 117.4(4) . . ?
C13 N5 O2 118.1(4) . . ?
O1 N5 O2 124.5(4) . . ?
N1 C16 C17 110.67(18) . . ?
C16 C17 N3 111.63(18) . . ?
Cu1 N3 C17 104.04(14) . . ?
Cu1 N3 C18 116.95(14) . . ?
C17 N3 C18 117.3(2) . . ?
N3 C18 C19 120.1(2) . . ?
N3 C18 C23 120.1(2) . . ?
C19 C18 C23 119.8(2) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C21 119.9(3) . . ?
C20 C21 C22 119.5(3) . . ?
C21 C22 C23 122.2(3) . . ?
C18 C23 C22 117.8(3) . . ?
C18 C23 C24 121.1(2) . . ?
C22 C23 C24 120.9(2) . . ?
C23 C24 C25 114.3(2) . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 C30 119.9(3) . . ?
C26 C25 C30 118.6(3) . . ?
C25 C26 C27 120.6(4) . . ?
C26 C27 C28 119.1(3) . . ?
C27 C28 C29 122.2(3) . . ?
C27 C28 N6 119.7(3) . . ?
C29 C28 N6 118.1(4) . . ?
C28 C29 C30 118.0(4) . . ?
C25 C30 C29 121.4(3) . . ?
C28 N6 O3 120.9(4) . . ?
C28 N6 O4 115.8(5) . . ?
O3 N6 O4 122.9(4) . . ?
N1 C31 C32 110.87(17) . . ?
C31 C32 N4 108.89(17) . . ?
Cu1 N4 C32 106.86(13) . . ?
Cu1 N4 C33 115.02(13) . . ?
C32 N4 C33 117.38(17) . . ?
N4 C33 C34 120.54(18) . . ?
N4 C33 C38 119.24(18) . . ?
C34 C33 C38 120.1(2) . . ?
C33 C34 C35 120.6(2) . . ?
C34 C35 C36 119.6(2) . . ?
C35 C36 C37 120.0(2) . . ?
C36 C37 C38 121.7(2) . . ?
C33 C38 C37 118.0(2) . . ?
C33 C38 C39 119.38(19) . . ?
C37 C38 C39 122.66(19) . . ?
C38 C39 C40 115.56(19) . . ?
C39 C40 C41 121.0(2) . . ?
C39 C40 C45 120.5(2) . . ?
C41 C40 C45 118.5(2) . . ?
C40 C41 C42 121.5(2) . . ?
C41 C42 C43 118.0(2) . . ?
C42 C43 C44 122.6(2) . . ?
C42 C43 N7 118.5(2) . . ?
C44 C43 N7 118.9(2) . . ?
C43 C44 C45 118.1(2) . . ?
C40 C45 C44 121.2(2) . . ?
C43 N7 O5 118.9(3) . . ?
C43 N7 O6 117.5(3) . . ?
O5 N7 O6 123.6(3) . . ?
F11 B1 F12 106.6(5) . . ?
F11 B1 F13 116.1(5) . . ?
F11 B1 F14 109.4(4) . . ?
F12 B1 F13 109.2(4) . . ?
F12 B1 F14 105.9(4) . . ?
F13 B1 F14 109.0(4) . . ?
F11' B1' F12' 111.3(6) . . ?
F11' B1' F13 105.5(4) . . ?
F11' B1' F14 107.4(5) . . ?
F12' B1' F13 107.3(5) . . ?
F12' B1' F14 113.3(5) . . ?
F13 B1' F14 111.8(4) . . ?
B1 F13 B1' 11.0(4) . . ?
B1 F14 B1' 11.1(4) . . ?
C1S O1S C4S 108.7(2) . . ?
O1S C1S C2S 105.0(3) . . ?
C1S C2S C3S 102.7(3) . . ?
C2S C3S C4S 101.9(3) . . ?
O1S C4S C3S 107.1(3) . . ?
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 1.8208(14) . ?
Cu1 N1 2.0014(17) . ?
Cu1 N2 2.207(2) . ?
Cu1 N3 2.160(2) . ?
Cu1 N4 2.1764(19) . ?
N1 C1 1.495(3) . ?
N1 C16 1.494(3) . ?
N1 C31 1.497(3) . ?
C1 C2 1.519(3) . ?
C2 N2 1.474(3) . ?
N2 C3 1.443(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.403(3) . ?
C4 C5 1.391(4) . ?
C5 C6 1.374(4) . ?
C6 C7 1.377(4) . ?
C7 C8 1.398(3) . ?
C8 C9 1.510(4) . ?
C9 C10 1.503(4) . ?
C10 C11 1.393(5) . ?
C10 C15 1.385(5) . ?
C11 C12 1.402(4) . ?
C12 C13 1.381(6) . ?
C13 C14 1.359(5) . ?
C13 N5 1.479(4) . ?
C14 C15 1.379(5) . ?
N5 O1 1.236(5) . ?
N5 O2 1.209(5) . ?
C16 C17 1.508(4) . ?
C17 N3 1.486(3) . ?
N3 C18 1.446(3) . ?
C18 C19 1.393(4) . ?
C18 C23 1.400(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.378(5) . ?
C21 C22 1.377(5) . ?
C22 C23 1.400(4) . ?
C23 C24 1.518(4) . ?
C24 C25 1.509(4) . ?
C25 C26 1.392(4) . ?
C25 C30 1.392(5) . ?
C26 C27 1.377(5) . ?
C27 C28 1.379(6) . ?
C28 C29 1.372(5) . ?
C28 N6 1.478(5) . ?
C29 C30 1.390(5) . ?
N6 O3 1.183(6) . ?
N6 O4 1.258(6) . ?
C31 C32 1.520(3) . ?
C32 N4 1.485(3) . ?
N4 C33 1.441(3) . ?
C33 C34 1.390(3) . ?
C33 C38 1.408(3) . ?
C34 C35 1.389(3) . ?
C35 C36 1.378(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.514(3) . ?
C39 C40 1.507(3) . ?
C40 C41 1.389(3) . ?
C40 C45 1.394(4) . ?
C41 C42 1.383(3) . ?
C42 C43 1.380(4) . ?
C43 C44 1.383(4) . ?
C43 N7 1.470(3) . ?
C44 C45 1.382(4) . ?
N7 O5 1.213(4) . ?
N7 O6 1.233(4) . ?
B1 F11 1.384(6) . ?
B1 F12 1.393(6) . ?
B1 F13 1.403(6) . ?
B1 F14 1.389(6) . ?
B1' F11' 1.367(6) . ?
B1' F12' 1.358(6) . ?
B1' F13 1.380(6) . ?
B1' F14 1.365(6) . ?
O1S C1S 1.428(4) . ?
O1S C4S 1.431(4) . ?
C1S C2S 1.499(6) . ?
C2S C3S 1.491(6) . ?
C3S C4S 1.479(5) . ?
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
N4 H4N F13 0.874(10) 2.224(17) 3.000(2) 148(2) .
N3 H3N F12' 0.872(10) 2.196(19) 2.979(5) 149(3) .
N3 H3N F12 0.872(10) 2.38(3) 3.008(5) 130(3) .
