 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2002-09-17 at 12:20:45
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf089 dreduc gaussian sortav struct
 
 
data_ljf089
 
_audit_creation_date            2002-09-17T12:20:45-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;

_chemical_formula_moiety                'C16 H32 Cl5 Cu N4, B F4'
_chemical_formula_sum                   'C16 H32 B Cl5 Cu F4 N4'
_chemical_formula_weight                608.06
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
 
_cell_length_a                          15.0036(2)
_cell_length_b                          8.33250(10)
_cell_length_c                          20.3516(3)
_cell_angle_alpha                       90
_cell_angle_beta                        104.1620(10)
_cell_angle_gamma                       90
_cell_volume                            2466.98(6)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           5618
_cell_measurement_theta_min             1
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              needle
_exptl_crystal_colour                   blue
_exptl_crystal_size_max                 0.3
_exptl_crystal_size_mid                 0.12
_exptl_crystal_size_min                 0.09
_exptl_crystal_density_diffrn           1.637
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1244
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 1 0.07
0 0 -1 0.05
-1 0 0 0.08
1 0 0 0.01
0 1 0 0.15
0 -1 0 0.15
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.47
_exptl_absorpt_correction_type          gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min         0.672
_exptl_absorpt_correction_T_max         0.882
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             0.515955E-1
_diffrn_orient_matrix_ub_12             -0.645854E-1
_diffrn_orient_matrix_ub_13             -0.95328E-2
_diffrn_orient_matrix_ub_21             0.395019E-1
_diffrn_orient_matrix_ub_22             0.981773E-1
_diffrn_orient_matrix_ub_23             0.59827E-2
_diffrn_orient_matrix_ub_31             0.224201E-1
_diffrn_orient_matrix_ub_32             -0.243479E-1
_diffrn_orient_matrix_ub_33             0.494107E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0517
_diffrn_reflns_av_unetI/netI            0.0272
_diffrn_reflns_number                   41179
_diffrn_reflns_limit_h_min              -19
_diffrn_reflns_limit_h_max              19
_diffrn_reflns_limit_k_min              -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.06
_diffrn_reflns_theta_max                27.52
_diffrn_reflns_theta_full               27.52
_diffrn_measured_fraction_theta_full
                                        0.995
_diffrn_measured_fraction_theta_max
                                        0.995
_reflns_number_total                    5651
_reflns_number_gt                       4620
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Reflection file from gaussian, empirical correction in SORTAV
 used to remove anisotropy from mounting medium.
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'DIRDIF-99 (Beurskens et al, 1999)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 Both the cation and anion are disordered. The BF4 anion is disordered over two
 sites, the population was initially refined, but in the final cycles fixed at
 50:50. The geometry of each component was restrained to tertrahedral with a
 common B-F distance refined.
 The cation is partially disordered around the macrocyclic ring. The 
 positions of the "arm" atoms either coincide or are too close to be resolved.
 The disorder population was refined. The C atoms of the minor component were
 refined with a common isotropic thermal parameter.

;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0262P)²+1.6807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                5651
_refine_ls_number_parameters            364
_refine_ls_number_restraints            20
_refine_ls_R_factor_all                 0.0435
_refine_ls_R_factor_gt                  0.0296
_refine_ls_wR_factor_ref                0.068
_refine_ls_wR_factor_gt                 0.0637
_refine_ls_goodness_of_fit_ref          1.039
_refine_ls_restrained_S_all             1.042
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.418
_refine_diff_density_min                -0.341
_refine_diff_density_rms                0.056
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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 0.213843(14) -0.40058(3) -0.178721(11) 0.02078(7) Uani 1 1 d . . .
Cl1 Cl -0.09069(3) -0.60654(7) -0.08402(3) 0.03610(12) Uani 1 1 d . . .
Cl2 Cl 0.23570(4) 0.03853(7) 0.03122(3) 0.04694(15) Uani 1 1 d . . .
Cl3 Cl 0.33468(5) 0.03514(7) -0.35075(3) 0.04868(15) Uani 1 1 d . . .
Cl4 Cl 0.00589(4) -0.61688(6) -0.43278(2) 0.03299(12) Uani 1 1 d . . .
Cl5 Cl 0.09823(3) -0.20626(6) -0.21712(2) 0.02612(10) Uani 1 1 d . E .
C1A C 0.06639(12) -0.5358(2) -0.11959(9) 0.0241(4) Uani 1 1 d . . .
H1A1 H 0.0331 -0.5408 -0.168 0.029 Uiso 1 1 calc R A 1
H1A2 H 0.0562 -0.4278 -0.1025 0.029 Uiso 1 1 calc R A 1
C1B C 0.02590(14) -0.6608(3) -0.08047(12) 0.0355(5) Uani 1 1 d . E .
H1B1 H 0.062 -0.6646 -0.0328 0.043 Uiso 1 1 calc R . .
H1B2 H 0.028 -0.7683 -0.1008 0.043 Uiso 1 1 calc R . .
C4A C 0.25210(13) -0.1747(2) -0.06421(10) 0.0270(4) Uani 1 1 d . . .
H4A1 H 0.1905 -0.2102 -0.0607 0.032 Uiso 1 1 calc R B 1
H4A2 H 0.2433 -0.0853 -0.0972 0.032 Uiso 1 1 calc R B 1
C4B C 0.30466(15) -0.1120(3) 0.00463(11) 0.0345(5) Uani 1 1 d . E .
H4B1 H 0.3641 -0.0655 0.0013 0.041 Uiso 1 1 calc R . .
H4B2 H 0.3172 -0.2008 0.038 0.041 Uiso 1 1 calc R . .
C7A C 0.30124(13) -0.1723(2) -0.25699(10) 0.0291(4) Uani 1 1 d . . .
H7A1 H 0.2943 -0.0936 -0.2222 0.035 Uiso 1 1 calc R C 1
H7A2 H 0.243 -0.1733 -0.2926 0.035 Uiso 1 1 calc R C 1
C7B C 0.37795(16) -0.1155(3) -0.28835(12) 0.0408(5) Uani 1 1 d . E .
H7B1 H 0.402 -0.2073 -0.3097 0.049 Uiso 1 1 calc R . .
H7B2 H 0.429 -0.0709 -0.2527 0.049 Uiso 1 1 calc R . .
C10A C 0.11457(13) -0.5414(2) -0.31101(9) 0.0243(4) Uani 1 1 d . . .
H10A H 0.1374 -0.4489 -0.3327 0.029 Uiso 1 1 calc R D 1
H10B H 0.0572 -0.5078 -0.2991 0.029 Uiso 1 1 calc R D 1
C10B C 0.09337(14) -0.6796(2) -0.36131(10) 0.0297(4) Uani 1 1 d . E .
H10C H 0.0722 -0.7741 -0.3398 0.036 Uiso 1 1 calc R . .
H10D H 0.1494 -0.7101 -0.3758 0.036 Uiso 1 1 calc R . .
N1 N 0.16589(18) -0.5571(3) -0.11417(12) 0.0248(6) Uani 0.780(3) 1 d P E 1
N4 N 0.2971(2) -0.3092(4) -0.09089(17) 0.0261(7) Uani 0.780(3) 1 d P E 1
N7 N 0.31538(19) -0.3329(4) -0.22545(12) 0.0293(7) Uani 0.780(3) 1 d P E 1
N10 N 0.18358(16) -0.5846(3) -0.24860(12) 0.0246(5) Uani 0.780(3) 1 d P E 1
C2 C 0.22319(19) -0.5284(4) -0.04352(13) 0.0294(6) Uani 0.780(3) 1 d P E 1
H2A H 0.2341 -0.6314 -0.0185 0.035 Uiso 0.780(3) 1 calc PR E 1
H2B H 0.1901 -0.4558 -0.0191 0.035 Uiso 0.780(3) 1 calc PR E 1
C3 C 0.31382(19) -0.4545(3) -0.04638(13) 0.0301(6) Uani 0.780(3) 1 d P E 1
H3A H 0.3485 -0.4239 -0.0002 0.036 Uiso 0.780(3) 1 calc PR E 1
H3B H 0.3509 -0.5334 -0.0645 0.036 Uiso 0.780(3) 1 calc PR E 1
C5 C 0.38512(17) -0.2566(4) -0.10680(15) 0.0323(6) Uani 0.780(3) 1 d P E 1
H5A H 0.4372 -0.2785 -0.0674 0.039 Uiso 0.780(3) 1 calc PR E 1
H5B H 0.383 -0.1395 -0.1154 0.039 Uiso 0.780(3) 1 calc PR E 1
C6 C 0.39999(17) -0.3446(4) -0.16856(14) 0.0348(7) Uani 0.780(3) 1 d P E 1
H6A H 0.4528 -0.297 -0.1827 0.042 Uiso 0.780(3) 1 calc PR E 1
H6B H 0.4142 -0.4588 -0.1571 0.042 Uiso 0.780(3) 1 calc PR E 1
C8 C 0.3170(2) -0.4598(4) -0.27809(14) 0.0342(7) Uani 0.780(3) 1 d P E 1
H8A H 0.2818 -0.4217 -0.323 0.041 Uiso 0.780(3) 1 calc PR E 1
H8B H 0.3812 -0.479 -0.2806 0.041 Uiso 0.780(3) 1 calc PR E 1
C9 C 0.27595(18) -0.6138(4) -0.26080(15) 0.0337(7) Uani 0.780(3) 1 d P E 1
H9A H 0.2706 -0.6911 -0.2985 0.04 Uiso 0.780(3) 1 calc PR E 1
H9B H 0.3168 -0.6613 -0.2197 0.04 Uiso 0.780(3) 1 calc PR E 1
C11 C 0.1519(2) -0.7270(3) -0.21484(15) 0.0303(6) Uani 0.780(3) 1 d P E 1
H11A H 0.174 -0.8271 -0.2318 0.036 Uiso 0.780(3) 1 calc PR E 1
H11B H 0.0839 -0.7299 -0.2261 0.036 Uiso 0.780(3) 1 calc PR E 1
C12 C 0.1886(2) -0.7164(3) -0.13898(14) 0.0314(6) Uani 0.780(3) 1 d P E 1
H12A H 0.1611 -0.8025 -0.1168 0.038 Uiso 0.780(3) 1 calc PR E 1
H12B H 0.2561 -0.7315 -0.1272 0.038 Uiso 0.780(3) 1 calc PR E 1
N1A N 0.1588(7) -0.5847(13) -0.1347(5) 0.0180(8) Uiso 0.220(3) 1 d P E 2
N4A N 0.2844(10) -0.3370(17) -0.0820(7) 0.0180(8) Uiso 0.220(3) 1 d P E 2
N7A N 0.3319(8) -0.3114(13) -0.2073(5) 0.0180(8) Uiso 0.220(3) 1 d P E 2
N10A N 0.2098(6) -0.5578(11) -0.2584(5) 0.0180(8) Uiso 0.220(3) 1 d P E 2
C2A C 0.2305(5) -0.6093(10) -0.0714(4) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H2A1 H 0.2847 -0.6611 -0.0821 0.022 Uiso 0.220(3) 1 calc PR E 2
H2A2 H 0.2068 -0.6822 -0.0412 0.022 Uiso 0.220(3) 1 calc PR E 2
C3A C 0.2593(7) -0.4532(11) -0.0353(4) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H3A1 H 0.2082 -0.4098 -0.0178 0.022 Uiso 0.220(3) 1 calc PR E 2
H3A2 H 0.3125 -0.4716 0.0037 0.022 Uiso 0.220(3) 1 calc PR E 2
C5A C 0.3805(5) -0.3420(11) -0.0826(4) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H5A1 H 0.4003 -0.455 -0.0839 0.022 Uiso 0.220(3) 1 calc PR E 2
H5A2 H 0.4178 -0.2923 -0.0406 0.022 Uiso 0.220(3) 1 calc PR E 2
C6A C 0.3965(6) -0.2525(11) -0.1441(5) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H6A1 H 0.387 -0.1361 -0.1389 0.022 Uiso 0.220(3) 1 calc PR E 2
H6A2 H 0.4606 -0.2691 -0.1473 0.022 Uiso 0.220(3) 1 calc PR E 2
C8A C 0.3670(5) -0.4525(9) -0.2352(4) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H8A1 H 0.3938 -0.5286 -0.1983 0.022 Uiso 0.220(3) 1 calc PR E 2
H8A2 H 0.4161 -0.4201 -0.2574 0.022 Uiso 0.220(3) 1 calc PR E 2
C9A C 0.2887(6) -0.5341(13) -0.2870(5) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H9A1 H 0.2707 -0.4668 -0.3282 0.022 Uiso 0.220(3) 1 calc PR E 2
H9A2 H 0.3099 -0.6391 -0.3002 0.022 Uiso 0.220(3) 1 calc PR E 2
C11A C 0.2171(6) -0.7167(9) -0.2238(4) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H11C H 0.2799 -0.7308 -0.1947 0.022 Uiso 0.220(3) 1 calc PR E 2
H11D H 0.2054 -0.8036 -0.2579 0.022 Uiso 0.220(3) 1 calc PR E 2
C12A C 0.1475(6) -0.7265(10) -0.1807(6) 0.0180(8) Uiso 0.220(3) 1 d P E 2
H12C H 0.0844 -0.7284 -0.2103 0.022 Uiso 0.220(3) 1 calc PR E 2
H12D H 0.1572 -0.8265 -0.1536 0.022 Uiso 0.220(3) 1 calc PR E 2
B1 B 0.4673(3) 0.1679(6) 0.8726(2) 0.0370(18) Uani 0.5 1 d PD F 3
F11 F 0.5209(3) 0.0302(5) 0.8827(3) 0.0434(13) Uani 0.5 1 d PD F 3
F12 F 0.5144(3) 0.2927(5) 0.9107(2) 0.0453(11) Uani 0.5 1 d PD F 3
F13 F 0.3862(2) 0.1380(4) 0.89231(18) 0.0510(9) Uani 0.5 1 d PD F 3
F14 F 0.44669(18) 0.2078(4) 0.80444(12) 0.0544(7) Uani 0.5 1 d PD F 3
B2 B 0.4644(3) 0.1548(6) 0.8915(2) 0.0385(18) Uani 0.5 1 d PD G 4
F21 F 0.4682(2) 0.0915(5) 0.95508(15) 0.0804(11) Uani 0.5 1 d PD G 4
F22 F 0.3770(2) 0.1290(5) 0.85117(19) 0.0636(11) Uani 0.5 1 d PD G 4
F23 F 0.5285(3) 0.0727(6) 0.8664(3) 0.0473(13) Uani 0.5 1 d PD G 4
F24 F 0.4849(3) 0.3161(5) 0.8974(3) 0.086(2) Uani 0.5 1 d PD G 4
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1A 2.050(11) . ?
Cu1 N4 2.060(4) . ?
Cu1 N7 2.062(3) . ?
Cu1 N4A 2.064(15) . ?
Cu1 N10 2.065(2) . ?
Cu1 N10A 2.075(10) . ?
Cu1 N1 2.099(3) . ?
Cu1 N7A 2.128(12) . ?
Cu1 Cl5 2.3618(5) . ?
Cl1 C1B 1.791(2) . ?
Cl2 C4B 1.792(2) . ?
Cl3 C7B 1.791(2) . ?
Cl4 C10B 1.783(2) . ?
C1A N1 1.480(3) . ?
C1A C1B 1.525(3) . ?
C1A N1A 1.546(11) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C4A N4 1.479(4) . ?
C4A N4A 1.510(15) . ?
C4A C4B 1.522(3) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
C7A N7 1.477(4) . ?
C7A C7B 1.521(3) . ?
C7A N7A 1.533(12) . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C10A N10 1.473(3) . ?
C10A C10B 1.522(3) . ?
C10A N10A 1.567(9) . ?
C10A H10A 0.99 . ?
C10A H10B 0.99 . ?
C10B H10C 0.99 . ?
C10B H10D 0.99 . ?
N1 C12 1.488(3) . ?
N1 C2 1.503(3) . ?
N4 C3 1.496(4) . ?
N4 C5 1.499(4) . ?
N7 C6 1.498(4) . ?
N7 C8 1.510(4) . ?
N10 C9 1.487(3) . ?
N10 C11 1.505(4) . ?
C2 C3 1.507(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 C6 1.518(4) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C8 C9 1.502(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C11 C12 1.509(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
N1A C2A 1.476(12) . ?
N1A C12A 1.492(13) . ?
N4A C5A 1.445(15) . ?
N4A C3A 1.468(15) . ?
N7A C8A 1.459(13) . ?
N7A C6A 1.490(13) . ?
N10A C9A 1.454(12) . ?
N10A C11A 1.492(12) . ?
C2A C3A 1.505(12) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C5A C6A 1.526(12) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C8A C9A 1.533(12) . ?
C8A H8A1 0.99 . ?
C8A H8A2 0.99 . ?
C9A H9A1 0.99 . ?
C9A H9A2 0.99 . ?
C11A C12A 1.521(11) . ?
C11A H11C 0.99 . ?
C11A H11D 0.99 . ?
C12A H12C 0.99 . ?
C12A H12D 0.99 . ?
B1 F12 1.383(4) . ?
B1 F14 1.387(4) . ?
B1 F11 1.387(4) . ?
B1 F13 1.393(4) . ?
B2 F24 1.377(4) . ?
B2 F23 1.378(4) . ?
B2 F22 1.383(4) . ?
B2 F21 1.385(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
N1A Cu1 N4 96.9(3) . . ?
N1A Cu1 N7 146.0(3) . . ?
N4 Cu1 N7 86.51(9) . . ?
N1A Cu1 N4A 86.7(4) . . ?
N4 Cu1 N4A 10.4(3) . . ?
N7 Cu1 N4A 96.0(3) . . ?
N1A Cu1 N10 72.6(3) . . ?
N4 Cu1 N10 148.95(12) . . ?
N7 Cu1 N10 87.03(9) . . ?
N4A Cu1 N10 145.4(4) . . ?
N1A Cu1 N10A 86.1(3) . . ?
N4 Cu1 N10A 143.9(3) . . ?
N7 Cu1 N10A 72.3(2) . . ?
N4A Cu1 N10A 144.9(5) . . ?
N10 Cu1 N10A 14.8(2) . . ?
N1A Cu1 N1 12.8(2) . . ?
N4 Cu1 N1 85.11(8) . . ?
N7 Cu1 N1 149.72(11) . . ?
N4A Cu1 N1 74.7(3) . . ?
N10 Cu1 N1 85.33(9) . . ?
N10A Cu1 N1 98.5(2) . . ?
N1A Cu1 N7A 146.3(4) . . ?
N4 Cu1 N7A 74.9(3) . . ?
N7 Cu1 N7A 11.7(3) . . ?
N4A Cu1 N7A 84.5(4) . . ?
N10 Cu1 N7A 97.4(3) . . ?
N10A Cu1 N7A 82.8(4) . . ?
N1 Cu1 N7A 145.4(3) . . ?
N1A Cu1 Cl5 108.4(3) . . ?
N4 Cu1 Cl5 105.91(10) . . ?
N7 Cu1 Cl5 103.03(9) . . ?
N4A Cu1 Cl5 107.7(4) . . ?
N10 Cu1 Cl5 105.14(7) . . ?
N10A Cu1 Cl5 107.2(3) . . ?
N1 Cu1 Cl5 107.25(7) . . ?
N7A Cu1 Cl5 105.3(3) . . ?
N1 C1A C1B 113.73(18) . . ?
N1 C1A N1A 17.5(3) . . ?
C1B C1A N1A 114.5(4) . . ?
N1 C1A H1A1 108.8 . . ?
C1B C1A H1A1 108.8 . . ?
N1A C1A H1A1 92.8 . . ?
N1 C1A H1A2 108.8 . . ?
C1B C1A H1A2 108.8 . . ?
N1A C1A H1A2 122.1 . . ?
H1A1 C1A H1A2 107.7 . . ?
C1A C1B Cl1 108.44(14) . . ?
C1A C1B H1B1 110 . . ?
Cl1 C1B H1B1 110 . . ?
C1A C1B H1B2 110 . . ?
Cl1 C1B H1B2 110 . . ?
H1B1 C1B H1B2 108.4 . . ?
N4 C4A N4A 14.3(5) . . ?
N4 C4A C4B 114.7(2) . . ?
N4A C4A C4B 113.8(6) . . ?
N4 C4A H4A1 108.6 . . ?
N4A C4A H4A1 96.3 . . ?
C4B C4A H4A1 108.6 . . ?
N4 C4A H4A2 108.6 . . ?
N4A C4A H4A2 120.6 . . ?
C4B C4A H4A2 108.6 . . ?
H4A1 C4A H4A2 107.6 . . ?
C4A C4B Cl2 108.11(14) . . ?
C4A C4B H4B1 110.1 . . ?
Cl2 C4B H4B1 110.1 . . ?
C4A C4B H4B2 110.1 . . ?
Cl2 C4B H4B2 110.1 . . ?
H4B1 C4B H4B2 108.4 . . ?
N7 C7A C7B 114.91(19) . . ?
N7 C7A N7A 16.3(4) . . ?
C7B C7A N7A 112.1(5) . . ?
N7 C7A H7A1 108.5 . . ?
C7B C7A H7A1 108.5 . . ?
N7A C7A H7A1 95.5 . . ?
N7 C7A H7A2 108.5 . . ?
C7B C7A H7A2 108.5 . . ?
N7A C7A H7A2 123.1 . . ?
H7A1 C7A H7A2 107.5 . . ?
C7A C7B Cl3 109.59(15) . . ?
C7A C7B H7B1 109.8 . . ?
Cl3 C7B H7B1 109.8 . . ?
C7A C7B H7B2 109.8 . . ?
Cl3 C7B H7B2 109.8 . . ?
H7B1 C7B H7B2 108.2 . . ?
N10 C10A C10B 112.45(17) . . ?
N10 C10A N10A 19.8(3) . . ?
C10B C10A N10A 113.5(4) . . ?
N10 C10A H10A 109.1 . . ?
C10B C10A H10A 109.1 . . ?
N10A C10A H10A 90.9 . . ?
N10 C10A H10B 109.1 . . ?
C10B C10A H10B 109.1 . . ?
N10A C10A H10B 124 . . ?
H10A C10A H10B 107.8 . . ?
C10A C10B Cl4 108.53(13) . . ?
C10A C10B H10C 110 . . ?
Cl4 C10B H10C 110 . . ?
C10A C10B H10D 110 . . ?
Cl4 C10B H10D 110 . . ?
H10C C10B H10D 108.4 . . ?
C1A N1 C12 113.1(2) . . ?
C1A N1 C2 112.50(19) . . ?
C12 N1 C2 110.0(2) . . ?
C1A N1 Cu1 111.87(16) . . ?
C12 N1 Cu1 101.52(16) . . ?
C2 N1 Cu1 107.25(18) . . ?
C4A N4 C3 114.5(2) . . ?
C4A N4 C5 111.3(2) . . ?
C3 N4 C5 110.0(3) . . ?
C4A N4 Cu1 111.4(2) . . ?
C3 N4 Cu1 101.7(2) . . ?
C5 N4 Cu1 107.5(2) . . ?
C7A N7 C6 113.6(2) . . ?
C7A N7 C8 110.6(2) . . ?
C6 N7 C8 110.2(3) . . ?
C7A N7 Cu1 113.87(19) . . ?
C6 N7 Cu1 101.99(18) . . ?
C8 N7 Cu1 106.11(19) . . ?
C10A N10 C9 112.5(2) . . ?
C10A N10 C11 110.63(19) . . ?
C9 N10 C11 111.0(2) . . ?
C10A N10 Cu1 113.71(15) . . ?
C9 N10 Cu1 100.37(16) . . ?
C11 N10 Cu1 108.16(17) . . ?
N1 C2 C3 109.8(2) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N4 C3 C2 109.6(2) . . ?
N4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N4 C5 C6 110.7(2) . . ?
N4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N7 C6 C5 109.9(2) . . ?
N7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C9 C8 N7 110.7(2) . . ?
C9 C8 H8A 109.5 . . ?
N7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N10 C9 C8 110.6(2) . . ?
N10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N10 C11 C12 110.1(2) . . ?
N10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C11 110.1(2) . . ?
N1 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C2A N1A C12A 112.6(9) . . ?
C2A N1A C1A 111.2(7) . . ?
C12A N1A C1A 111.3(7) . . ?
C2A N1A Cu1 101.5(6) . . ?
C12A N1A Cu1 108.3(7) . . ?
C1A N1A Cu1 111.5(6) . . ?
C5A N4A C3A 113.6(11) . . ?
C5A N4A C4A 114.0(9) . . ?
C3A N4A C4A 106.7(9) . . ?
C5A N4A Cu1 105.3(8) . . ?
C3A N4A Cu1 107.2(8) . . ?
C4A N4A Cu1 109.8(8) . . ?
C8A N7A C6A 112.4(9) . . ?
C8A N7A C7A 115.5(8) . . ?
C6A N7A C7A 110.3(7) . . ?
C8A N7A Cu1 103.3(7) . . ?
C6A N7A Cu1 106.8(7) . . ?
C7A N7A Cu1 108.0(6) . . ?
C9A N10A C11A 109.7(8) . . ?
C9A N10A C10A 114.2(7) . . ?
C11A N10A C10A 110.5(6) . . ?
C9A N10A Cu1 110.9(6) . . ?
C11A N10A Cu1 101.9(6) . . ?
C10A N10A Cu1 109.0(5) . . ?
N1A C2A C3A 111.5(7) . . ?
N1A C2A H2A1 109.3 . . ?
C3A C2A H2A1 109.3 . . ?
N1A C2A H2A2 109.3 . . ?
C3A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 108 . . ?
N4A C3A C2A 110.1(9) . . ?
N4A C3A H3A1 109.6 . . ?
C2A C3A H3A1 109.6 . . ?
N4A C3A H3A2 109.6 . . ?
C2A C3A H3A2 109.6 . . ?
H3A1 C3A H3A2 108.2 . . ?
N4A C5A C6A 110.5(8) . . ?
N4A C5A H5A1 109.5 . . ?
C6A C5A H5A1 109.5 . . ?
N4A C5A H5A2 109.5 . . ?
C6A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 108.1 . . ?
N7A C6A C5A 110.3(8) . . ?
N7A C6A H6A1 109.6 . . ?
C5A C6A H6A1 109.6 . . ?
N7A C6A H6A2 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.1 . . ?
N7A C8A C9A 109.6(7) . . ?
N7A C8A H8A1 109.7 . . ?
C9A C8A H8A1 109.7 . . ?
N7A C8A H8A2 109.7 . . ?
C9A C8A H8A2 109.7 . . ?
H8A1 C8A H8A2 108.2 . . ?
N10A C9A C8A 110.3(7) . . ?
N10A C9A H9A1 109.6 . . ?
C8A C9A H9A1 109.6 . . ?
N10A C9A H9A2 109.6 . . ?
C8A C9A H9A2 109.6 . . ?
H9A1 C9A H9A2 108.1 . . ?
N10A C11A C12A 109.9(7) . . ?
N10A C11A H11C 109.7 . . ?
C12A C11A H11C 109.7 . . ?
N10A C11A H11D 109.7 . . ?
C12A C11A H11D 109.7 . . ?
H11C C11A H11D 108.2 . . ?
N1A C12A C11A 109.3(7) . . ?
N1A C12A H12C 109.8 . . ?
C11A C12A H12C 109.8 . . ?
N1A C12A H12D 109.8 . . ?
C11A C12A H12D 109.8 . . ?
H12C C12A H12D 108.3 . . ?
F12 B1 F14 109.8(4) . . ?
F12 B1 F11 109.9(4) . . ?
F14 B1 F11 109.0(4) . . ?
F12 B1 F13 109.6(3) . . ?
F14 B1 F13 109.5(3) . . ?
F11 B1 F13 109.0(4) . . ?
F24 B2 F23 110.8(4) . . ?
F24 B2 F22 111.3(4) . . ?
F23 B2 F22 110.4(4) . . ?
F24 B2 F21 109.5(4) . . ?
F23 B2 F21 106.5(4) . . ?
F22 B2 F21 108.2(4) . . ?
 
