#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2003-09-15 at 18:13:39
#  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  : ljf102 dreduc gaussian sortav struct
 
 
data_ljf102
 
_audit_creation_date            2003-09-15T18:13:39-00:00
_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                'C17 H34 Cl5 Cu N4, F6 P'
_chemical_formula_sum                   'C17 H34 Cl5 Cu F6 N4 P'
_chemical_formula_weight                680.24
_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                          12.1978(3)
_cell_length_b                          17.1387(5)
_cell_length_c                          13.3259(3)
_cell_angle_alpha                       90
_cell_angle_beta                        107.033(2)
_cell_angle_gamma                       90
_cell_volume                            2663.64(12)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           7850
_cell_measurement_theta_min             1
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   blue
_exptl_crystal_size_max                 0.5
_exptl_crystal_size_mid                 0.3
_exptl_crystal_size_min                 0.15
_exptl_crystal_density_diffrn           1.696
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1388
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 -1 0 0.152
0 1 0 0.128
-1 -2 4 0.273
-1 1 4 0.325
1 -6 -5 0.134
1 -1 -4 0.151
1 0 0 0.05
-1 0 0 0.1
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.439
_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         0.618
_exptl_absorpt_correction_T_max         0.802
 
#----------------------------------------------------------------------------#
#                   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             0.685019E-1
_diffrn_orient_matrix_ub_12             0.300874E-1
_diffrn_orient_matrix_ub_13             -0.48619E-2
_diffrn_orient_matrix_ub_21             0.97181E-2
_diffrn_orient_matrix_ub_22             0.219611E-1
_diffrn_orient_matrix_ub_23             0.716071E-1
_diffrn_orient_matrix_ub_31             0.506453E-1
_diffrn_orient_matrix_ub_32             -0.449098E-1
_diffrn_orient_matrix_ub_33             0.317589E-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         0.0403
_diffrn_reflns_av_unetI/netI            0.0289
_diffrn_reflns_number                   46816
_diffrn_reflns_limit_h_min              -17
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -24
_diffrn_reflns_limit_k_max              24
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              18
_diffrn_reflns_theta_min                1.75
_diffrn_reflns_theta_max                30.08
_diffrn_reflns_theta_full               30.08
_diffrn_measured_fraction_theta_full
                                        0.991
_diffrn_measured_fraction_theta_max
                                        0.991
_reflns_number_total                    7760
_reflns_number_gt                       6225
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 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           'SHELXS-97 (Sheldrick, 1997)'
_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.
;
_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)+(0.0594P)²+7.3870P] 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                7760
_refine_ls_number_parameters            463
_refine_ls_number_restraints            71
_refine_ls_R_factor_all                 0.072
_refine_ls_R_factor_gt                  0.0553
_refine_ls_wR_factor_ref                0.1432
_refine_ls_wR_factor_gt                 0.1347
_refine_ls_goodness_of_fit_ref          1.004
_refine_ls_restrained_S_all             1.02
_refine_ls_shift/su_max                 0.056
_refine_ls_shift/su_mean                0.002
_refine_diff_density_max                1.658
_refine_diff_density_min                -1.025
_refine_diff_density_rms                0.098
 
#----------------------------------------------------------------------------#
#                   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'
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'
P P 0.1023 0.0942 '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'
 
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 0.22885(3) 0.23518(2) 0.46365(3) 0.02076(10) Uani 1 1 d . . .
Cl Cl 0.22802(7) 0.22290(5) 0.64330(5) 0.02911(16) Uani 1 1 d . A .
Cl1 Cl 0.64806(10) 0.11805(7) 0.71940(10) 0.0591(3) Uani 1 1 d . . .
Cl4 Cl 0.15300(13) 0.52630(8) 0.53938(16) 0.0868(5) Uani 1 1 d . . .
Cl7 Cl -0.20728(11) 0.26155(12) 0.52437(11) 0.0807(5) Uani 1 1 d . . .
Cl11 Cl 0.01523(9) -0.04197(6) 0.36337(8) 0.0465(2) Uani 1 1 d . . .
N1 N 0.4033(3) 0.21962(18) 0.4860(3) 0.0214(7) Uani 0.797(4) 1 d PD A 1
N4 N 0.2635(4) 0.3537(5) 0.4477(5) 0.0245(8) Uani 0.797(4) 1 d PD A 1
N7 N 0.0543(3) 0.2676(2) 0.3975(3) 0.0267(7) Uani 0.797(4) 1 d PD A 1
N11 N 0.2088(3) 0.1209(2) 0.4007(3) 0.0286(8) Uani 0.797(4) 1 d PD A 1
C2 C 0.4553(4) 0.2962(3) 0.4779(4) 0.0380(10) Uani 0.797(4) 1 d PD A 1
H2A H 0.5191 0.2892 0.4469 0.046 Uiso 0.797(4) 1 calc PR A 1
H2B H 0.4875 0.3184 0.5491 0.046 Uiso 0.797(4) 1 calc PR A 1
C3 C 0.3688(4) 0.3533(2) 0.4109(3) 0.0309(8) Uani 0.797(4) 1 d PD A 1
H3A H 0.4024 0.4062 0.4172 0.037 Uiso 0.797(4) 1 calc PR A 1
H3B H 0.3483 0.3374 0.3363 0.037 Uiso 0.797(4) 1 calc PR A 1
C5 C 0.1640(4) 0.3829(2) 0.3632(3) 0.0293(8) Uani 0.797(4) 1 d PD A 1
H5A H 0.1656 0.3616 0.2946 0.035 Uiso 0.797(4) 1 calc PR A 1
H5B H 0.1665 0.4405 0.3598 0.035 Uiso 0.797(4) 1 calc PR A 1
C6 C 0.0555(4) 0.3568(3) 0.3876(4) 0.0337(9) Uani 0.797(4) 1 d PD A 1
H6A H -0.0126 0.3741 0.3309 0.04 Uiso 0.797(4) 1 calc PR A 1
H6B H 0.052 0.381 0.4541 0.04 Uiso 0.797(4) 1 calc PR A 1
C8 C 0.0109(4) 0.2342(3) 0.2912(4) 0.0418(11) Uani 0.797(4) 1 d PD A 1
H8A H -0.0701 0.2501 0.2606 0.05 Uiso 0.797(4) 1 calc PR A 1
H8B H 0.0554 0.2563 0.2466 0.05 Uiso 0.797(4) 1 calc PR A 1
C9 C 0.0177(6) 0.1490(4) 0.2885(8) 0.074(2) Uani 0.797(4) 1 d PD A 1
H9A H -0.0067 0.1271 0.3473 0.089 Uiso 0.797(4) 1 calc PR A 1
H9B H -0.0362 0.1298 0.2222 0.089 Uiso 0.797(4) 1 calc PR A 1
C10 C 0.1325(5) 0.1206(4) 0.2961(4) 0.0446(12) Uani 0.797(4) 1 d PD A 1
H10C H 0.1657 0.1535 0.2513 0.053 Uiso 0.797(4) 1 calc PR A 1
H10D H 0.1266 0.0667 0.2684 0.053 Uiso 0.797(4) 1 calc PR A 1
C12 C 0.3287(5) 0.0974(3) 0.3872(6) 0.0581(18) Uani 0.797(4) 1 d PD A 1
H12C H 0.3682 0.0605 0.4434 0.07 Uiso 0.797(4) 1 calc PR A 1
H12D H 0.3175 0.0711 0.3188 0.07 Uiso 0.797(4) 1 calc PR A 1
C13 C 0.4020(4) 0.1703(3) 0.3927(4) 0.0426(11) Uani 0.797(4) 1 d PD A 1
H13C H 0.4814 0.1547 0.3971 0.051 Uiso 0.797(4) 1 calc PR A 1
H13D H 0.3713 0.2013 0.3278 0.051 Uiso 0.797(4) 1 calc PR A 1
C100 C 0.4610(3) 0.1800(3) 0.5867(3) 0.0314(9) Uani 0.797(4) 1 d P A 1
H10E H 0.4199 0.1307 0.5905 0.038 Uiso 0.797(4) 1 calc PR A 1
H10F H 0.4555 0.2136 0.6454 0.038 Uiso 0.797(4) 1 calc PR A 1
C101 C 0.5858(4) 0.1617(4) 0.6005(5) 0.0620(19) Uani 0.797(4) 1 d P A 1
H10G H 0.6273 0.2105 0.5957 0.074 Uiso 0.797(4) 1 calc PR A 1
H10H H 0.592 0.1265 0.5434 0.074 Uiso 0.797(4) 1 calc PR A 1
C110 C 0.1745(3) 0.06582(19) 0.4744(3) 0.0347(7) Uani 1 1 d . A 1
H11A H 0.102 0.0851 0.4846 0.042 Uiso 1 1 calc R A 1
H11B H 0.2338 0.0684 0.5433 0.042 Uiso 1 1 calc R A 1
C111 C 0.1577(4) -0.0192(2) 0.4417(3) 0.0442(9) Uani 1 1 d . A 1
H11C H 0.1769 -0.0521 0.5055 0.053 Uiso 1 1 calc R A 1
H11D H 0.2118 -0.0326 0.4016 0.053 Uiso 1 1 calc R A 1
C400 C 0.2835(3) 0.39511(19) 0.5505(2) 0.0330(7) Uani 1 1 d . A 1
H40A H 0.3567 0.3761 0.5987 0.04 Uiso 1 1 calc R A 1
H40B H 0.2217 0.3799 0.5811 0.04 Uiso 1 1 calc R A 1
C401 C 0.2881(4) 0.4838(2) 0.5476(3) 0.0462(9) Uani 1 1 d . A 1
H40C H 0.3125 0.5004 0.4862 0.055 Uiso 1 1 calc R A 1
H40D H 0.3458 0.5029 0.6117 0.055 Uiso 1 1 calc R A 1
C700 C -0.0160(3) 0.2482(2) 0.4681(3) 0.0331(7) Uani 1 1 d D A 1
H70C H 0.0131 0.2783 0.534 0.04 Uiso 1 1 calc R A 1
H70D H -0.0064 0.1921 0.4861 0.04 Uiso 1 1 calc R A 1
C701 C -0.1430(3) 0.2655(2) 0.4209(3) 0.0402(8) Uani 1 1 d D A 1
H70E H -0.1785 0.2263 0.3664 0.048 Uiso 1 1 calc R A 1
H70F H -0.1537 0.3178 0.3881 0.048 Uiso 1 1 calc R A 1
N1A N 0.0608(18) 0.2412(8) 0.3948(12) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
C2A C 0.0151(14) 0.1720(8) 0.3330(14) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H2A1 H -0.0556 0.1867 0.2774 0.044 Uiso 0.203(4) 1 calc PR A 2
H2A2 H -0.0064 0.1333 0.379 0.044 Uiso 0.203(4) 1 calc PR A 2
C3A C 0.0973(17) 0.1341(12) 0.2823(13) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H3A1 H 0.1306 0.1695 0.2401 0.044 Uiso 0.203(4) 1 calc PR A 2
H3A2 H 0.071 0.0841 0.246 0.044 Uiso 0.203(4) 1 calc PR A 2
N4A N 0.1639(14) 0.1273(12) 0.3950(12) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
C5A C 0.2366(12) 0.1063(10) 0.3264(11) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H5A1 H 0.2255 0.1416 0.2654 0.044 Uiso 0.203(4) 1 calc PR A 2
H5A2 H 0.2279 0.0512 0.3032 0.044 Uiso 0.203(4) 1 calc PR A 2
C6A C 0.3495(14) 0.1222(10) 0.4147(13) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H6A1 H 0.4098 0.1022 0.3854 0.044 Uiso 0.203(4) 1 calc PR A 2
H6A2 H 0.3466 0.0846 0.4704 0.044 Uiso 0.203(4) 1 calc PR A 2
N7A N 0.4062(19) 0.1985(9) 0.4785(12) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
C8A C 0.4476(16) 0.2580(8) 0.4142(14) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H8A1 H 0.531 0.2489 0.4296 0.044 Uiso 0.203(4) 1 calc PR A 2
H8A2 H 0.4129 0.2426 0.34 0.044 Uiso 0.203(4) 1 calc PR A 2
C9A C 0.4334(15) 0.3438(8) 0.4170(14) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H9A1 H 0.4712 0.3618 0.4895 0.044 Uiso 0.203(4) 1 calc PR A 2
H9A2 H 0.4752 0.3676 0.3712 0.044 Uiso 0.203(4) 1 calc PR A 2
C10A C 0.3156(14) 0.3743(11) 0.3847(14) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H10A H 0.2777 0.3572 0.3118 0.044 Uiso 0.203(4) 1 calc PR A 2
H10B H 0.3191 0.432 0.3845 0.044 Uiso 0.203(4) 1 calc PR A 2
N11A N 0.2458(18) 0.351(3) 0.449(3) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
C12A C 0.1182(17) 0.3766(10) 0.3965(14) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H12A H 0.0816 0.3896 0.4517 0.044 Uiso 0.203(4) 1 calc PR A 2
H12B H 0.117 0.424 0.3537 0.044 Uiso 0.203(4) 1 calc PR A 2
C13A C 0.0508(15) 0.3116(7) 0.3270(12) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H13A H -0.0307 0.3268 0.2975 0.044 Uiso 0.203(4) 1 calc PR A 2
H13B H 0.0829 0.3009 0.2682 0.044 Uiso 0.203(4) 1 calc PR A 2
C70A C 0.4803(15) 0.2297(10) 0.5850(10) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H70A H 0.5513 0.2506 0.5733 0.044 Uiso 0.203(4) 1 calc PR A 2
H70B H 0.4388 0.2749 0.6024 0.044 Uiso 0.203(4) 1 calc PR A 2
C71A C 0.5174(15) 0.1796(10) 0.6830(12) 0.0364(14) Uiso 0.203(4) 1 d PD A 2
H71A H 0.4524 0.1442 0.6802 0.044 Uiso 0.203(4) 1 calc PR A 2
H71B H 0.524 0.2152 0.743 0.044 Uiso 0.203(4) 1 calc PR A 2
P1 P 0.63466(10) 0.42645(7) 0.75821(9) 0.0497(3) Uani 1 1 d D . .
F11 F 0.7107(11) 0.3691(8) 0.7121(11) 0.135(7) Uani 0.35 1 d PD B 3
F12 F 0.5578(11) 0.4774(7) 0.8023(11) 0.129(7) Uani 0.35 1 d PD C 3
F13 F 0.7278(10) 0.4894(7) 0.7767(9) 0.105(8) Uani 0.35 1 d PD C 3
F14 F 0.5407(9) 0.3587(5) 0.7368(7) 0.071(5) Uani 0.35 1 d PD D 3
F15 F 0.5751(12) 0.4552(7) 0.6433(6) 0.081(6) Uani 0.35 1 d PD C 3
F16 F 0.6914(11) 0.3896(6) 0.8687(6) 0.087(5) Uani 0.35 1 d PD C 3
F11A F 0.6010(12) 0.4412(7) 0.6371(6) 0.052(4) Uani 0.3 1 d PD C 4
F12A F 0.6590(11) 0.4101(10) 0.8789(6) 0.132(13) Uani 0.3 1 d PD C 4
F13A F 0.7626(7) 0.4351(12) 0.7713(12) 0.141(12) Uani 0.3 1 d PD C 4
F14A F 0.5011(7) 0.4177(12) 0.7465(9) 0.135(11) Uani 0.3 1 d PD E 4
F15A F 0.6241(16) 0.5155(5) 0.7785(10) 0.104(8) Uani 0.3 1 d PD C 4
F16A F 0.6388(17) 0.3369(4) 0.7374(11) 0.146(12) Uani 0.3 1 d PD C 4
F11B F 0.6156(8) 0.4433(6) 0.8707(7) 0.071(4) Uani 0.35 1 d PD F 5
F12B F 0.6582(14) 0.4153(8) 0.6518(7) 0.128(8) Uani 0.35 1 d PD C 5
F13B F 0.6814(14) 0.5140(5) 0.7646(9) 0.102(8) Uani 0.35 1 d PD G 5
F14B F 0.5951(12) 0.3423(5) 0.7602(10) 0.086(6) Uani 0.35 1 d PD C 5
F15B F 0.5124(8) 0.4564(9) 0.7057(11) 0.196(13) Uani 0.35 1 d PD C 5
F16B F 0.7621(7) 0.4019(8) 0.8196(9) 0.095(5) Uani 0.35 1 d PD H 5
 
 
 
#----------------------------------------------------------------------------#
#                   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 1.99(2) . ?
Cu1 N11A 2.01(5) . ?
Cu1 N1 2.077(4) . ?
Cu1 N4A 2.11(2) . ?
Cu1 N4 2.097(8) . ?
Cu1 N11 2.116(4) . ?
Cu1 N7 2.126(4) . ?
Cu1 N7A 2.21(2) . ?
Cu1 Cl 2.4063(7) . ?
Cl1 C101 1.714(5) . ?
Cl1 C71A 1.853(17) . ?
Cl4 C401 1.776(5) . ?
Cl7 C701 1.776(4) . ?
Cl11 C111 1.789(4) . ?
N1 C2 1.476(5) . ?
N1 C100 1.485(5) . ?
N1 C13 1.499(5) . ?
N4 C5 1.480(6) . ?
N4 C400 1.499(9) . ?
N4 C3 1.503(6) . ?
N7 C8 1.475(6) . ?
N7 C700 1.484(5) . ?
N7 C6 1.536(6) . ?
N11 C10 1.432(6) . ?
N11 C110 1.506(5) . ?
N11 C12 1.578(7) . ?
C2 C3 1.521(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 C6 1.520(6) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C8 C9 1.465(8) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.457(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10C 0.99 . ?
C10 H10D 0.99 . ?
C12 C13 1.526(7) . ?
C12 H12C 0.99 . ?
C12 H12D 0.99 . ?
C13 H13C 0.99 . ?
C13 H13D 0.99 . ?
C100 C101 1.512(6) . ?
C100 H10E 0.99 . ?
C100 H10F 0.99 . ?
C101 H10G 0.99 . ?
C101 H10H 0.99 . ?
C110 C111 1.518(5) . ?
C110 H11A 0.99 . ?
C110 H11B 0.99 . ?
C111 H11C 0.99 . ?
C111 H11D 0.99 . ?
C400 C401 1.522(5) . ?
C400 H40A 0.99 . ?
C400 H40B 0.99 . ?
C401 H40C 0.99 . ?
C401 H40D 0.99 . ?
C700 C701 1.520(5) . ?
C700 H70C 0.99 . ?
C700 H70D 0.99 . ?
C701 H70E 0.99 . ?
C701 H70F 0.99 . ?
N1A C2A 1.458(11) . ?
N1A C13A 1.492(11) . ?
C2A C3A 1.510(11) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A N4A 1.488(11) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
N4A C5A 1.492(11) . ?
C5A C6A 1.551(11) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6A N7A 1.603(11) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
N7A C8A 1.511(11) . ?
N7A C70A 1.538(11) . ?
C8A C9A 1.482(12) . ?
C8A H8A1 0.99 . ?
C8A H8A2 0.99 . ?
C9A C10A 1.470(12) . ?
C9A H9A1 0.99 . ?
C9A H9A2 0.99 . ?
C10A N11A 1.434(12) . ?
C10A H10A 0.99 . ?
C10A H10B 0.99 . ?
N11A C12A 1.573(12) . ?
C12A C13A 1.527(12) . ?
C12A H12A 0.99 . ?
C12A H12B 0.99 . ?
C13A H13A 0.99 . ?
C13A H13B 0.99 . ?
C70A C71A 1.518(10) . ?
C70A H70A 0.99 . ?
C70A H70B 0.99 . ?
C71A H71A 0.99 . ?
C71A H71B 0.99 . ?
P1 F12 1.519(7) . ?
P1 F14B 1.523(7) . ?
P1 F13A 1.526(7) . ?
P1 F13 1.534(7) . ?
P1 F12B 1.538(7) . ?
P1 F15B 1.538(7) . ?
P1 F15A 1.562(8) . ?
P1 F16A 1.563(7) . ?
P1 F11A 1.565(7) . ?
P1 F16 1.565(7) . ?
P1 F15 1.569(7) . ?
P1 F12A 1.572(7) . ?
 
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 N11A 91.5(7) . . ?
N1A Cu1 N1 161.3(5) . . ?
N11A Cu1 N1 90.6(5) . . ?
N1A Cu1 N4A 68.9(6) . . ?
N11A Cu1 N4A 149.2(11) . . ?
N1 Cu1 N4A 100.8(4) . . ?
N1A Cu1 N4 96.6(4) . . ?
N11A Cu1 N4 5.8(7) . . ?
N1 Cu1 N4 84.87(16) . . ?
N4A Cu1 N4 149.9(5) . . ?
N1A Cu1 N11 83.2(4) . . ?
N11A Cu1 N11 151.5(11) . . ?
N1 Cu1 N11 86.14(13) . . ?
N4A Cu1 N11 14.7(4) . . ?
N4 Cu1 N11 149.2(2) . . ?
N1A Cu1 N7 12.3(4) . . ?
N11A Cu1 N7 79.7(6) . . ?
N1 Cu1 N7 162.25(13) . . ?
N4A Cu1 N7 81.1(5) . . ?
N4 Cu1 N7 84.96(16) . . ?
N11 Cu1 N7 95.27(15) . . ?
N1A Cu1 N7A 155.2(5) . . ?
N11A Cu1 N7A 99.4(7) . . ?
N1 Cu1 N7A 9.6(4) . . ?
N4A Cu1 N7A 91.3(6) . . ?
N4 Cu1 N7A 93.7(4) . . ?
N11 Cu1 N7A 76.6(4) . . ?
N7 Cu1 N7A 161.6(4) . . ?
N1A Cu1 Cl 99.2(5) . . ?
N11A Cu1 Cl 102.2(10) . . ?
N1 Cu1 Cl 98.56(10) . . ?
N4A Cu1 Cl 104.1(4) . . ?
N4 Cu1 Cl 104.2(2) . . ?
N11 Cu1 Cl 106.22(10) . . ?
N7 Cu1 Cl 98.03(9) . . ?
N7A Cu1 Cl 100.1(4) . . ?
C101 Cl1 C71A 52.9(5) . . ?
C2 N1 C100 111.9(3) . . ?
C2 N1 C13 110.0(4) . . ?
C100 N1 C13 112.2(3) . . ?
C2 N1 Cu1 108.6(2) . . ?
C100 N1 Cu1 112.5(3) . . ?
C13 N1 Cu1 101.1(3) . . ?
C5 N4 C400 114.4(6) . . ?
C5 N4 C3 110.0(4) . . ?
C400 N4 C3 112.0(4) . . ?
C5 N4 Cu1 105.1(4) . . ?
C400 N4 Cu1 110.5(3) . . ?
C3 N4 Cu1 104.2(5) . . ?
C8 N7 C700 114.2(4) . . ?
C8 N7 C6 108.3(3) . . ?
C700 N7 C6 107.4(3) . . ?
C8 N7 Cu1 109.3(3) . . ?
C700 N7 Cu1 111.9(2) . . ?
C6 N7 Cu1 105.2(3) . . ?
C10 N11 C110 114.0(4) . . ?
C10 N11 C12 104.3(4) . . ?
C110 N11 C12 111.0(4) . . ?
C10 N11 Cu1 110.8(3) . . ?
C110 N11 Cu1 110.1(2) . . ?
C12 N11 Cu1 106.1(3) . . ?
N1 C2 C3 112.0(4) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N4 C3 C2 108.9(4) . . ?
N4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
N4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N4 C5 C6 108.0(3) . . ?
N4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
N4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 N7 110.0(3) . . ?
C5 C6 H6A 109.7 . . ?
N7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C9 C8 N7 113.8(6) . . ?
C9 C8 H8A 108.8 . . ?
N7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 113.1(5) . . ?
C10 C9 H9A 109 . . ?
C8 C9 H9A 109 . . ?
C10 C9 H9B 109 . . ?
C8 C9 H9B 109 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 N11 113.8(6) . . ?
C9 C10 H10C 108.8 . . ?
N11 C10 H10C 108.8 . . ?
C9 C10 H10D 108.8 . . ?
N11 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
C13 C12 N11 109.6(3) . . ?
C13 C12 H12C 109.8 . . ?
N11 C12 H12C 109.8 . . ?
C13 C12 H12D 109.8 . . ?
N11 C12 H12D 109.8 . . ?
H12C C12 H12D 108.2 . . ?
N1 C13 C12 111.4(4) . . ?
N1 C13 H13C 109.3 . . ?
C12 C13 H13C 109.3 . . ?
N1 C13 H13D 109.3 . . ?
C12 C13 H13D 109.3 . . ?
H13C C13 H13D 108 . . ?
N1 C100 C101 113.5(4) . . ?
N1 C100 H10E 108.9 . . ?
C101 C100 H10E 108.9 . . ?
N1 C100 H10F 108.9 . . ?
C101 C100 H10F 108.9 . . ?
H10E C100 H10F 107.7 . . ?
C100 C101 Cl1 111.1(3) . . ?
C100 C101 H10G 109.4 . . ?
Cl1 C101 H10G 109.4 . . ?
C100 C101 H10H 109.4 . . ?
Cl1 C101 H10H 109.4 . . ?
H10G C101 H10H 108 . . ?
N11 C110 C111 117.0(3) . . ?
N11 C110 H11A 108 . . ?
C111 C110 H11A 108 . . ?
N11 C110 H11B 108 . . ?
C111 C110 H11B 108 . . ?
H11A C110 H11B 107.3 . . ?
C110 C111 Cl11 113.8(3) . . ?
C110 C111 H11C 108.8 . . ?
Cl11 C111 H11C 108.8 . . ?
C110 C111 H11D 108.8 . . ?
Cl11 C111 H11D 108.8 . . ?
H11C C111 H11D 107.7 . . ?
N4 C400 C401 116.5(4) . . ?
N4 C400 H40A 108.2 . . ?
C401 C400 H40A 108.2 . . ?
N4 C400 H40B 108.2 . . ?
C401 C400 H40B 108.2 . . ?
H40A C400 H40B 107.3 . . ?
C400 C401 Cl4 111.7(3) . . ?
C400 C401 H40C 109.3 . . ?
Cl4 C401 H40C 109.3 . . ?
C400 C401 H40D 109.3 . . ?
Cl4 C401 H40D 109.3 . . ?
H40C C401 H40D 107.9 . . ?
N7 C700 C701 113.7(3) . . ?
N7 C700 H70C 108.8 . . ?
C701 C700 H70C 108.8 . . ?
N7 C700 H70D 108.8 . . ?
C701 C700 H70D 108.8 . . ?
H70C C700 H70D 107.7 . . ?
C700 C701 Cl7 107.5(3) . . ?
C700 C701 H70E 110.2 . . ?
Cl7 C701 H70E 110.2 . . ?
C700 C701 H70F 110.2 . . ?
Cl7 C701 H70F 110.2 . . ?
H70E C701 H70F 108.5 . . ?
C2A N1A C13A 111.4(10) . . ?
C2A N1A Cu1 113.0(11) . . ?
C13A N1A Cu1 102.2(12) . . ?
N1A C2A C3A 114.1(10) . . ?
N1A C2A H2A1 108.7 . . ?
C3A C2A H2A1 108.7 . . ?
N1A C2A H2A2 108.7 . . ?
C3A C2A H2A2 108.8 . . ?
H2A1 C2A H2A2 107.6 . . ?
C2A C3A N4A 79.6(12) . . ?
C2A C3A H3A1 115.4 . . ?
N4A C3A H3A1 115.4 . . ?
C2A C3A H3A2 115.3 . . ?
N4A C3A H3A2 115.3 . . ?
H3A1 C3A H3A2 112.3 . . ?
C5A N4A C3A 69.3(11) . . ?
C5A N4A Cu1 105.2(12) . . ?
C3A N4A Cu1 113.2(14) . . ?
N4A C5A C6A 92.7(13) . . ?
N4A C5A H5A1 113.2 . . ?
C6A C5A H5A1 113.2 . . ?
N4A C5A H5A2 113.2 . . ?
C6A C5A H5A2 113.2 . . ?
H5A1 C5A H5A2 110.5 . . ?
C5A C6A N7A 134.0(16) . . ?
C5A C6A H6A1 103.7 . . ?
N7A C6A H6A1 103.7 . . ?
C5A C6A H6A2 103.7 . . ?
N7A C6A H6A2 103.7 . . ?
H6A1 C6A H6A2 105.3 . . ?
C8A N7A C70A 94.9(12) . . ?
C8A N7A C6A 114.4(13) . . ?
C70A N7A C6A 145.0(15) . . ?
C8A N7A Cu1 103.8(13) . . ?
C70A N7A Cu1 106.3(12) . . ?
C6A N7A Cu1 85.7(11) . . ?
C9A C8A N7A 126.5(15) . . ?
C9A C8A H8A1 105.7 . . ?
N7A C8A H8A1 105.7 . . ?
C9A C8A H8A2 105.7 . . ?
N7A C8A H8A2 105.7 . . ?
H8A1 C8A H8A2 106.1 . . ?
C10A C9A C8A 117.1(16) . . ?
C10A C9A H9A1 108 . . ?
C8A C9A H9A1 108 . . ?
C10A C9A H9A2 108 . . ?
C8A C9A H9A2 108 . . ?
H9A1 C9A H9A2 107.3 . . ?
C9A C10A N11A 115.2(16) . . ?
C9A C10A H10A 108.5 . . ?
N11A C10A H10A 108.5 . . ?
C9A C10A H10B 108.5 . . ?
N11A C10A H10B 108.5 . . ?
H10A C10A H10B 107.5 . . ?
C10A N11A C12A 109.6(19) . . ?
C10A N11A Cu1 116(3) . . ?
C12A N11A Cu1 102(2) . . ?
C13A C12A N11A 111(2) . . ?
C13A C12A H12A 109.5 . . ?
N11A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
N11A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
N1A C13A C12A 106.8(13) . . ?
N1A C13A H13A 110.4 . . ?
C12A C13A H13A 110.4 . . ?
N1A C13A H13B 110.4 . . ?
C12A C13A H13B 110.4 . . ?
H13A C13A H13B 108.6 . . ?
C71A C70A N7A 123.0(15) . . ?
C71A C70A H70A 106.6 . . ?
N7A C70A H70A 106.6 . . ?
C71A C70A H70B 106.6 . . ?
N7A C70A H70B 106.6 . . ?
H70A C70A H70B 106.6 . . ?
C70A C71A Cl1 124.3(13) . . ?
C70A C71A H71A 106.2 . . ?
Cl1 C71A H71A 106.2 . . ?
C70A C71A H71B 106.2 . . ?
Cl1 C71A H71B 106.2 . . ?
H71A C71A H71B 106.4 . . ?
F12 P1 F14B 107.7(6) . . ?
F12 P1 F13A 128.8(8) . . ?
F14B P1 F13A 114.1(8) . . ?
F12 P1 F13 92.6(5) . . ?
F14B P1 F13 152.4(7) . . ?
F13A P1 F13 39.5(7) . . ?
F12 P1 F12B 136.9(6) . . ?
F14B P1 F12B 92.5(5) . . ?
F13A P1 F12B 69.9(8) . . ?
F13 P1 F12B 84.6(7) . . ?
F12 P1 F15B 50.1(6) . . ?
F14B P1 F15B 93.1(5) . . ?
F13A P1 F15B 147.3(8) . . ?
F13 P1 F15B 114.3(7) . . ?
F12B P1 F15B 92.3(5) . . ?
F12 P1 F15A 43.9(6) . . ?
F14B P1 F15A 151.6(7) . . ?
F13A P1 F15A 91.1(5) . . ?
F13 P1 F15A 51.7(7) . . ?
F12B P1 F15A 109.2(7) . . ?
F15B P1 F15A 68.5(8) . . ?
F12 P1 F16A 133.5(8) . . ?
F14B P1 F16A 25.9(9) . . ?
F13A P1 F16A 91.8(5) . . ?
F13 P1 F16A 131.2(8) . . ?
F12B P1 F16A 71.9(8) . . ?
F15B P1 F16A 108.9(8) . . ?
F15A P1 F16A 177.2(6) . . ?
F12 P1 F11A 107.5(7) . . ?
F14B P1 F11A 100.5(7) . . ?
F13A P1 F11A 93.0(5) . . ?
F13 P1 F11A 90.6(7) . . ?
F12B P1 F11A 29.9(7) . . ?
F15B P1 F11A 63.3(8) . . ?
F15A P1 F11A 90.7(5) . . ?
F16A P1 F11A 89.3(5) . . ?
F12 P1 F16 91.2(5) . . ?
F14B P1 F16 69.9(7) . . ?
F13A P1 F16 77.1(8) . . ?
F13 P1 F16 91.7(5) . . ?
F12B P1 F16 131.8(7) . . ?
F15B P1 F16 131.7(7) . . ?
F15A P1 F16 105.5(7) . . ?
F16A P1 F16 75.1(7) . . ?
F11A P1 F16 161.0(7) . . ?
F12 P1 F15 92.0(5) . . ?
F14B P1 F15 104.8(7) . . ?
F13A P1 F15 104.3(8) . . ?
F13 P1 F15 92.6(5) . . ?
F12B P1 F15 45.4(7) . . ?
F15B P1 F15 48.8(7) . . ?
F15A P1 F15 79.9(7) . . ?
F16A P1 F15 99.5(7) . . ?
F11A P1 F15 15.6(8) . . ?
F16 P1 F15 174.5(5) . . ?
F12 P1 F12A 70.1(8) . . ?
F14B P1 F12A 77.2(8) . . ?
F13A P1 F12A 91.2(5) . . ?
F13 P1 F12A 93.0(7) . . ?
F12B P1 F12A 152.9(7) . . ?
F15B P1 F12A 113.1(7) . . ?
F15A P1 F12A 89.8(5) . . ?
F16A P1 F12A 90.0(5) . . ?
F11A P1 F12A 175.8(6) . . ?
F16 P1 F12A 21.1(8) . . ?
F15 P1 F12A 161.5(8) . . ?
 
