#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2003-09-07 at 17:52:06
#  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  : ljf096 dreduc sortabs sortav struct
 
 
data_ljf096
 
_audit_creation_date            2003-09-07T17:52:06-00:00
_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                'C18 H40 Cl Cu N4 O4, Cl'
_chemical_formula_sum                   'C18 H40 Cl2 Cu N4 O4'
_chemical_formula_weight                510.98
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21/n 1'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                          15.4336(4)
_cell_length_b                          9.3240(3)
_cell_length_c                          15.7847(5)
_cell_angle_alpha                       90
_cell_angle_beta                        103.4720(10)
_cell_angle_gamma                       90
_cell_volume                            2208.96(12)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           5129
_cell_measurement_theta_min             1
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   blue
_exptl_crystal_size_max                 0.25
_exptl_crystal_size_mid                 0.15
_exptl_crystal_size_min                 0.15
_exptl_crystal_density_diffrn           1.536
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1084
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           1.263
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.645
_exptl_absorpt_correction_T_max         0.709
 
#----------------------------------------------------------------------------#
#                   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             0.202694E-1
_diffrn_orient_matrix_ub_12             -0.71525E-2
_diffrn_orient_matrix_ub_13             -0.555846E-1
_diffrn_orient_matrix_ub_21             0.634049E-1
_diffrn_orient_matrix_ub_22             -0.25176E-2
_diffrn_orient_matrix_ub_23             0.33848E-1
_diffrn_orient_matrix_ub_31             -0.28473E-2
_diffrn_orient_matrix_ub_32             -0.106982
_diffrn_orient_matrix_ub_33             0.29197E-2
_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         0.0498
_diffrn_reflns_av_unetI/netI            0.041
_diffrn_reflns_number                   25122
_diffrn_reflns_limit_h_min              -19
_diffrn_reflns_limit_h_max              20
_diffrn_reflns_limit_k_min              -8
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -20
_diffrn_reflns_limit_l_max              20
_diffrn_reflns_theta_min                1.66
_diffrn_reflns_theta_max                27.55
_diffrn_reflns_theta_full               27.55
_diffrn_measured_fraction_theta_full
                                        0.986
_diffrn_measured_fraction_theta_max
                                        0.986
_reflns_number_total                    5024
_reflns_number_gt                       3963
_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.

 Structure is almost completely disordered over two sites, approximately
 related by reflection through plane Cu1-N1-C8. There are a number of high
 correlation coefficients between corresponding atoms in the two orientations,
 and H atoms on the terminal O's were not determined for the minor orientation.
 Isotropic U's were used for all atoms in minor orientation. Restraints were
 placed on all distances in minor orientation to be identical to those in major
 orientation.

;
_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)+(0.0486P)²+4.5674P] 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                5024
_refine_ls_number_parameters            362
_refine_ls_number_restraints            30
_refine_ls_R_factor_all                 0.0702
_refine_ls_R_factor_gt                  0.0478
_refine_ls_wR_factor_ref                0.1261
_refine_ls_wR_factor_gt                 0.1182
_refine_ls_goodness_of_fit_ref          1.082
_refine_ls_restrained_S_all             1.079
_refine_ls_shift/su_max                 0.566
_refine_ls_shift/su_mean                0.03
_refine_diff_density_max                0.497
_refine_diff_density_min                -0.643
_refine_diff_density_rms                0.086
 
#----------------------------------------------------------------------------#
#                   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
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cu Cu 0.3201 1.2651 '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 0.51236(2) 0.20145(4) 0.24526(2) 0.02216(13) Uani 1 1 d . . .
Cl1 Cl 0.69262(6) 0.17399(10) 0.09985(6) 0.0363(2) Uani 1 1 d . . .
Cl2 Cl 0.33992(8) -0.18773(18) 0.39407(7) 0.0398(3) Uani 0.898(3) 1 d P A 1
O1 O 0.4335(4) 0.2719(6) 0.3431(2) 0.0290(7) Uani 0.898(3) 1 d PD A 1
O5 O 0.5389(2) -0.2612(3) 0.4030(2) 0.0393(7) Uani 0.898(3) 1 d PD A 1
O8 O 0.2506(2) -0.1679(4) 0.1948(2) 0.0558(10) Uani 0.898(3) 1 d PD A 1
O12 O 0.39739(18) 0.6399(3) 0.06192(16) 0.0314(6) Uani 0.898(3) 1 d PD A 1
N1 N 0.5969(3) 0.3570(5) 0.3124(3) 0.0264(9) Uani 0.898(3) 1 d PD A 1
N5 N 0.5889(5) 0.0323(10) 0.3083(5) 0.0272(17) Uani 0.898(3) 1 d PD A 1
N8 N 0.4263(2) 0.0408(4) 0.1836(2) 0.0306(8) Uani 0.898(3) 1 d PD A 1
N12 N 0.4700(4) 0.3607(6) 0.1504(3) 0.0250(11) Uani 0.898(3) 1 d PD A 1
C2 C 0.6941(2) 0.3239(4) 0.3250(3) 0.0316(9) Uani 0.898(3) 1 d PD A 1
H2A H 0.7287 0.4034 0.3583 0.038 Uiso 0.898(3) 1 calc PR A 1
H2B H 0.7085 0.3211 0.2671 0.038 Uiso 0.898(3) 1 calc PR A 1
C3 C 0.7245(3) 0.1840(5) 0.3719(3) 0.0349(9) Uani 0.898(3) 1 d PD A 1
H3A H 0.7904 0.1796 0.3847 0.042 Uiso 0.898(3) 1 calc PR A 1
H3B H 0.7067 0.1836 0.4282 0.042 Uiso 0.898(3) 1 calc PR A 1
C4 C 0.6874(3) 0.0520(5) 0.3214(3) 0.0299(8) Uani 0.898(3) 1 d PD A 1
H4A H 0.7019 0.056 0.2635 0.036 Uiso 0.898(3) 1 calc PR A 1
H4B H 0.7177 -0.0332 0.3522 0.036 Uiso 0.898(3) 1 calc PR A 1
C6 C 0.5638(3) -0.0894(4) 0.2467(3) 0.0328(9) Uani 0.898(3) 1 d PD A 1
H6A H 0.5895 -0.1797 0.2747 0.039 Uiso 0.898(3) 1 calc PR A 1
H6B H 0.5872 -0.0734 0.1943 0.039 Uiso 0.898(3) 1 calc PR A 1
C7 C 0.4636(3) -0.1003(4) 0.2215(3) 0.0362(10) Uani 0.898(3) 1 d PD A 1
H7A H 0.4453 -0.1776 0.178 0.043 Uiso 0.898(3) 1 calc PR A 1
H7B H 0.4405 -0.1235 0.2733 0.043 Uiso 0.898(3) 1 calc PR A 1
C9 C 0.4233(3) 0.0379(5) 0.0883(2) 0.0400(10) Uani 0.898(3) 1 d PD A 1
H9A H 0.3837 -0.0413 0.0612 0.048 Uiso 0.898(3) 1 calc PR A 1
H9B H 0.4838 0.0166 0.0805 0.048 Uiso 0.898(3) 1 calc PR A 1
C10 C 0.3911(3) 0.1749(5) 0.0407(3) 0.0373(10) Uani 0.898(3) 1 d PD A 1
H10A H 0.3356 0.2056 0.0565 0.045 Uiso 0.898(3) 1 calc PR A 1
H10B H 0.3768 0.156 -0.0227 0.045 Uiso 0.898(3) 1 calc PR A 1
C11 C 0.4586(3) 0.2963(6) 0.0607(3) 0.0303(10) Uani 0.898(3) 1 d PD A 1
H11A H 0.517 0.2599 0.0545 0.036 Uiso 0.898(3) 1 calc PR A 1
H11B H 0.4399 0.373 0.0169 0.036 Uiso 0.898(3) 1 calc PR A 1
C13 C 0.5508(3) 0.4564(5) 0.1642(3) 0.0302(10) Uani 0.898(3) 1 d PD A 1
H13A H 0.5996 0.4068 0.1449 0.036 Uiso 0.898(3) 1 calc PR A 1
H13B H 0.5362 0.5454 0.1296 0.036 Uiso 0.898(3) 1 calc PR A 1
C14 C 0.5799(3) 0.4925(4) 0.2595(3) 0.0304(9) Uani 0.898(3) 1 d PD A 1
H14A H 0.533 0.5494 0.2773 0.036 Uiso 0.898(3) 1 calc PR A 1
H14B H 0.635 0.551 0.2701 0.036 Uiso 0.898(3) 1 calc PR A 1
C15 C 0.5759(3) 0.3844(4) 0.3991(2) 0.0306(9) Uani 0.898(3) 1 d PD A 1
H15A H 0.6037 0.476 0.4231 0.037 Uiso 0.898(3) 1 calc PR A 1
H15B H 0.6019 0.3069 0.44 0.037 Uiso 0.898(3) 1 calc PR A 1
C16 C 0.4765(3) 0.3919(5) 0.3927(3) 0.0334(9) Uani 0.898(3) 1 d PD A 1
H16A H 0.4649 0.3901 0.4518 0.04 Uiso 0.898(3) 1 calc PR A 1
H16B H 0.4522 0.4825 0.364 0.04 Uiso 0.898(3) 1 calc PR A 1
C17 C 0.5634(7) 0.0004(10) 0.3929(5) 0.0308(14) Uani 0.898(3) 1 d PD A 1
H17A H 0.4976 0.0025 0.382 0.037 Uiso 0.898(3) 1 calc PR A 1
H17B H 0.5865 0.0789 0.4343 0.037 Uiso 0.898(3) 1 calc PR A 1
C18 C 0.5959(4) -0.1413(5) 0.4370(3) 0.0326(11) Uani 0.898(3) 1 d PD A 1
H18A H 0.6567 -0.1609 0.4294 0.039 Uiso 0.898(3) 1 calc PR A 1
H18B H 0.5995 -0.1326 0.5002 0.039 Uiso 0.898(3) 1 calc PR A 1
C19 C 0.3360(3) 0.0608(5) 0.2011(4) 0.0408(12) Uani 0.898(3) 1 d PD A 1
H19A H 0.3173 0.1608 0.1856 0.049 Uiso 0.898(3) 1 calc PR A 1
H19B H 0.3421 0.0508 0.2647 0.049 Uiso 0.898(3) 1 calc PR A 1
C20 C 0.2606(4) -0.0374(7) 0.1558(4) 0.073(2) Uani 0.898(3) 1 d PD A 1
H20A H 0.204 0.0163 0.1489 0.087 Uiso 0.898(3) 1 calc PR A 1
H20B H 0.2688 -0.0574 0.0965 0.087 Uiso 0.898(3) 1 calc PR A 1
C21 C 0.3889(5) 0.4433(7) 0.1592(5) 0.0287(14) Uani 0.898(3) 1 d PD A 1
H21A H 0.4068 0.5063 0.2108 0.034 Uiso 0.898(3) 1 calc PR A 1
H21B H 0.3455 0.3735 0.1722 0.034 Uiso 0.898(3) 1 calc PR A 1
C22 C 0.3405(4) 0.5352(6) 0.0843(4) 0.0325(14) Uani 0.898(3) 1 d PD A 1
H22A H 0.3168 0.4735 0.0331 0.039 Uiso 0.898(3) 1 calc PR A 1
H22B H 0.2895 0.5831 0.1005 0.039 Uiso 0.898(3) 1 calc PR A 1
H1 H 0.3743(9) 0.280(6) 0.333(3) 0.053(8) Uiso 0.898(3) 1 d PD A 1
H5 H 0.4845(16) -0.239(6) 0.410(3) 0.053(8) Uiso 0.898(3) 1 d PD A 1
H8 H 0.277(3) -0.166(6) 0.2522(10) 0.053(8) Uiso 0.898(3) 1 d PD A 1
H12 H 0.364(3) 0.686(5) 0.017(2) 0.053(8) Uiso 0.898(3) 1 d PD A 1
Cl2A Cl 0.3547(9) -0.2421(15) 0.3798(9) 0.043(3) Uiso 0.102(3) 1 d P A 2
O1A O 0.423(6) 0.270(10) 0.328(3) 0.069(6) Uiso 0.102(3) 1 d PD A 2
O5A O 0.256(2) 0.515(4) 0.076(2) 0.069(6) Uiso 0.102(3) 1 d PD A 2
O8A O 0.204(2) -0.054(4) 0.176(2) 0.069(6) Uiso 0.102(3) 1 d PD A 2
O12A O 0.619(2) -0.259(4) 0.416(2) 0.069(6) Uiso 0.102(3) 1 d PD A 2
N1A N 0.5907(19) 0.345(3) 0.331(2) 0.006(4) Uiso 0.102(3) 1 d PD A 2
N5A N 0.475(3) 0.347(5) 0.136(3) 0.006(4) Uiso 0.102(3) 1 d PD A 2
N8A N 0.4220(14) 0.073(2) 0.1524(14) 0.006(4) Uiso 0.102(3) 1 d PD A 2
N12A N 0.590(4) 0.028(8) 0.314(4) 0.006(4) Uiso 0.102(3) 1 d PD A 2
C2A C 0.6445(19) 0.442(3) 0.2881(18) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H2A1 H 0.6856 0.3831 0.2631 0.03 Uiso 0.102(3) 1 calc PR A 2
H2A2 H 0.6814 0.504 0.3336 0.03 Uiso 0.102(3) 1 calc PR A 2
C3A C 0.592(2) 0.538(3) 0.2168(17) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H3A1 H 0.5498 0.5953 0.2416 0.03 Uiso 0.102(3) 1 calc PR A 2
H3A2 H 0.6341 0.6065 0.1998 0.03 Uiso 0.102(3) 1 calc PR A 2
C4A C 0.540(3) 0.466(5) 0.136(2) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H4A1 H 0.507 0.5426 0.0981 0.03 Uiso 0.102(3) 1 calc PR A 2
H4A2 H 0.5844 0.4282 0.105 0.03 Uiso 0.102(3) 1 calc PR A 2
C6A C 0.433(3) 0.275(5) 0.053(3) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H6A1 H 0.479 0.2284 0.0276 0.03 Uiso 0.102(3) 1 calc PR A 2
H6A2 H 0.399 0.3438 0.0105 0.03 Uiso 0.102(3) 1 calc PR A 2
C7A C 0.3728(19) 0.165(3) 0.079(2) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H7A1 H 0.3233 0.2147 0.0971 0.03 Uiso 0.102(3) 1 calc PR A 2
H7A2 H 0.3468 0.1041 0.0281 0.03 Uiso 0.102(3) 1 calc PR A 2
C9A C 0.4734(19) -0.040(3) 0.1179(16) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H9A1 H 0.5177 0.0071 0.0907 0.03 Uiso 0.102(3) 1 calc PR A 2
H9A2 H 0.4321 -0.0949 0.0719 0.03 Uiso 0.102(3) 1 calc PR A 2
C10A C 0.5211(17) -0.143(3) 0.1866(17) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H10C H 0.5386 -0.2292 0.1584 0.03 Uiso 0.102(3) 1 calc PR A 2
H10D H 0.4804 -0.1728 0.2233 0.03 Uiso 0.102(3) 1 calc PR A 2
C11A C 0.604(2) -0.074(4) 0.244(2) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H11C H 0.644 -0.1515 0.2716 0.03 Uiso 0.102(3) 1 calc PR A 2
H11D H 0.6347 -0.0205 0.2052 0.03 Uiso 0.102(3) 1 calc PR A 2
C13A C 0.676(2) 0.112(3) 0.342(2) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H13C H 0.7217 0.054 0.3813 0.03 Uiso 0.102(3) 1 calc PR A 2
H13D H 0.6983 0.1381 0.29 0.03 Uiso 0.102(3) 1 calc PR A 2
C14A C 0.6567(19) 0.246(3) 0.3878(18) 0.025(3) Uiso 0.102(3) 1 d PD A 2
H14C H 0.7132 0.2986 0.4096 0.03 Uiso 0.102(3) 1 calc PR A 2
H14D H 0.6334 0.218 0.4388 0.03 Uiso 0.102(3) 1 calc PR A 2
C15A C 0.532(2) 0.421(3) 0.379(2) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H15C H 0.4966 0.4944 0.3408 0.022 Uiso 0.102(3) 1 calc PR A 2
H15D H 0.5698 0.4718 0.4298 0.022 Uiso 0.102(3) 1 calc PR A 2
C16A C 0.4688(19) 0.322(3) 0.4121(19) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H16C H 0.5005 0.2457 0.4505 0.022 Uiso 0.102(3) 1 calc PR A 2
H16D H 0.4287 0.3751 0.4419 0.022 Uiso 0.102(3) 1 calc PR A 2
C17A C 0.391(5) 0.418(8) 0.150(4) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H17C H 0.4065 0.4782 0.2032 0.022 Uiso 0.102(3) 1 calc PR A 2
H17D H 0.3486 0.344 0.1587 0.022 Uiso 0.102(3) 1 calc PR A 2
C18A C 0.348(2) 0.512(7) 0.072(4) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H18C H 0.3739 0.6097 0.0784 0.022 Uiso 0.102(3) 1 calc PR A 2
H18D H 0.3553 0.4694 0.0171 0.022 Uiso 0.102(3) 1 calc PR A 2
C19A C 0.350(2) 0.019(4) 0.194(2) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H19C H 0.3149 0.1044 0.2026 0.022 Uiso 0.102(3) 1 calc PR A 2
H19D H 0.3809 -0.014 0.2532 0.022 Uiso 0.102(3) 1 calc PR A 2
C20A C 0.2837(17) -0.097(3) 0.155(2) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H20C H 0.2763 -0.1032 0.0913 0.022 Uiso 0.102(3) 1 calc PR A 2
H20D H 0.3033 -0.192 0.1812 0.022 Uiso 0.102(3) 1 calc PR A 2
C21A C 0.575(6) -0.015(8) 0.402(5) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H21C H 0.5097 0.0013 0.3937 0.022 Uiso 0.102(3) 1 calc PR A 2
H21D H 0.6033 0.0637 0.4401 0.022 Uiso 0.102(3) 1 calc PR A 2
C22A C 0.591(3) -0.143(4) 0.461(3) 0.018(3) Uiso 0.102(3) 1 d PD A 2
H22C H 0.6376 -0.1209 0.5143 0.022 Uiso 0.102(3) 1 calc PR A 2
H22D H 0.5357 -0.1695 0.4793 0.022 Uiso 0.102(3) 1 calc PR A 2
 
 
 
#----------------------------------------------------------------------------#
#                   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 N1 2.070(5) . ?
Cu1 N5 2.080(12) . ?
Cu1 N1A 2.07(4) . ?
Cu1 N8 2.086(3) . ?
Cu1 N12 2.102(7) . ?
Cu1 N8A 2.14(2) . ?
Cu1 N12A 2.16(9) . ?
Cu1 N5A 2.16(5) . ?
Cu1 O1A 2.20(9) . ?
Cu1 O1 2.275(6) . ?
O1 C16 1.436(6) . ?
O1 H1 0.893(10) . ?
O5 C18 1.446(6) . ?
O5 H5 0.899(10) . ?
O8 C20 1.389(6) . ?
O8 H8 0.901(10) . ?
O12 C22 1.412(7) . ?
O12 H12 0.890(10) . ?
N1 C2 1.498(5) . ?
N1 C15 1.501(5) . ?
N1 C14 1.503(6) . ?
N5 C6 1.485(6) . ?
N5 C4 1.498(8) . ?
N5 C17 1.507(6) . ?
N8 C19 1.494(5) . ?
N8 C9 1.495(5) . ?
N8 C7 1.503(5) . ?
N12 C21 1.503(6) . ?
N12 C13 1.508(6) . ?
N12 C11 1.510(5) . ?
C2 C3 1.520(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.505(6) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C6 C7 1.507(6) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 C10 1.506(6) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.521(6) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C13 C14 1.504(6) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.515(6) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.523(6) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.522(6) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.509(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
O1A C16A 1.432(11) . ?
O1A H1 0.78(10) . ?
O5A C18A 1.444(12) . ?
O8A C20A 1.404(11) . ?
O12A C22A 1.414(12) . ?
N1A C2A 1.495(11) . ?
N1A C15A 1.500(11) . ?
N1A C14A 1.505(12) . ?
N5A C6A 1.482(12) . ?
N5A C4A 1.502(13) . ?
N5A C17A 1.506(12) . ?
N8A C9A 1.495(11) . ?
N8A C19A 1.498(11) . ?
N8A C7A 1.501(11) . ?
N12A C21A 1.506(13) . ?
N12A C13A 1.509(13) . ?
N12A C11A 1.513(12) . ?
C2A C3A 1.517(11) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A C4A 1.504(12) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C6A C7A 1.504(12) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C9A C10A 1.504(11) . ?
C9A H9A1 0.99 . ?
C9A H9A2 0.99 . ?
C10A C11A 1.520(12) . ?
C10A H10C 0.99 . ?
C10A H10D 0.99 . ?
C11A H11C 0.99 . ?
C11A H11D 0.99 . ?
C13A C14A 1.505(11) . ?
C13A H13C 0.99 . ?
C13A H13D 0.99 . ?
C14A H14C 0.99 . ?
C14A H14D 0.99 . ?
C15A C16A 1.515(11) . ?
C15A H15C 0.99 . ?
C15A H15D 0.99 . ?
C16A H16C 0.99 . ?
C16A H16D 0.99 . ?
C17A C18A 1.524(12) . ?
C17A H17C 0.99 . ?
C17A H17D 0.99 . ?
C18A H18C 0.99 . ?
C18A H18D 0.99 . ?
C19A C20A 1.527(11) . ?
C19A H19C 0.99 . ?
C19A H19D 0.99 . ?
C20A H20C 0.99 . ?
C20A H20D 0.99 . ?
C21A C22A 1.509(12) . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C22A H22C 0.99 . ?
C22A H22D 0.99 . ?
 
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
N1 Cu1 N5 93.83(19) . . ?
N1 Cu1 N1A 9.6(7) . . ?
N5 Cu1 N1A 89.8(7) . . ?
N1 Cu1 N8 177.11(13) . . ?
N5 Cu1 N8 84.68(19) . . ?
N1A Cu1 N8 167.5(7) . . ?
N1 Cu1 N12 85.65(18) . . ?
N5 Cu1 N12 157.6(2) . . ?
N1A Cu1 N12 92.7(7) . . ?
N8 Cu1 N12 96.68(18) . . ?
N1 Cu1 N8A 167.4(6) . . ?
N5 Cu1 N8A 96.2(5) . . ?
N1A Cu1 N8A 173.8(9) . . ?
N8 Cu1 N8A 15.3(5) . . ?
N12 Cu1 N8A 82.1(6) . . ?
N1 Cu1 N12A 93.2(9) . . ?
N5 Cu1 N12A 1.8(12) . . ?
N1A Cu1 N12A 88.9(11) . . ?
N8 Cu1 N12A 85.2(9) . . ?
N12 Cu1 N12A 159.3(11) . . ?
N8A Cu1 N12A 97.1(10) . . ?
N1 Cu1 N5A 89.3(9) . . ?
N5 Cu1 N5A 151.0(12) . . ?
N1A Cu1 N5A 97.0(12) . . ?
N8 Cu1 N5A 93.2(9) . . ?
N12 Cu1 N5A 7.3(12) . . ?
N8A Cu1 N5A 78.2(11) . . ?
N12A Cu1 N5A 152.8(16) . . ?
N1 Cu1 O1A 84.2(17) . . ?
N5 Cu1 O1A 107(2) . . ?
N1A Cu1 O1A 77.1(17) . . ?
N8 Cu1 O1A 93.8(18) . . ?
N12 Cu1 O1A 95(2) . . ?
N8A Cu1 O1A 99.9(15) . . ?
N12A Cu1 O1A 106(3) . . ?
N5A Cu1 O1A 102(3) . . ?
N1 Cu1 O1 79.85(16) . . ?
N5 Cu1 O1 103.2(2) . . ?
N1A Cu1 O1 72.3(7) . . ?
N8 Cu1 O1 98.07(16) . . ?
N12 Cu1 O1 98.80(19) . . ?
N8A Cu1 O1 105.1(6) . . ?
N12A Cu1 O1 101.4(11) . . ?
N5A Cu1 O1 105.7(12) . . ?
O1A Cu1 O1 6.1(15) . . ?
C16 O1 Cu1 110.0(4) . . ?
C16 O1 H1 111(3) . . ?
Cu1 O1 H1 126(3) . . ?
C18 O5 H5 106(3) . . ?
C20 O8 H8 111(3) . . ?
C22 O12 H12 105(3) . . ?
C2 N1 C15 109.7(4) . . ?
C2 N1 C14 106.7(3) . . ?
C15 N1 C14 108.5(4) . . ?
C2 N1 Cu1 114.6(3) . . ?
C15 N1 Cu1 110.0(3) . . ?
C14 N1 Cu1 107.3(3) . . ?
C6 N5 C4 106.6(5) . . ?
C6 N5 C17 110.3(8) . . ?
C4 N5 C17 111.6(8) . . ?
C6 N5 Cu1 103.5(5) . . ?
C4 N5 Cu1 114.7(5) . . ?
C17 N5 Cu1 109.7(6) . . ?
C19 N8 C9 112.1(4) . . ?
C19 N8 C7 108.8(3) . . ?
C9 N8 C7 107.7(3) . . ?
C19 N8 Cu1 110.1(3) . . ?
C9 N8 Cu1 110.4(3) . . ?
C7 N8 Cu1 107.5(2) . . ?
C21 N12 C13 111.2(6) . . ?
C21 N12 C11 111.9(5) . . ?
C13 N12 C11 106.4(4) . . ?
C21 N12 Cu1 115.1(4) . . ?
C13 N12 Cu1 101.8(4) . . ?
C11 N12 Cu1 109.7(4) . . ?
N1 C2 C3 115.3(3) . . ?
N1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 114.0(3) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N5 C4 C3 115.0(4) . . ?
N5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.5 . . ?
N5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N5 C6 C7 108.6(4) . . ?
N5 C6 H6A 109.7 . . ?
C7 C6 H6A 110 . . ?
N5 C6 H6B 110.1 . . ?
C7 C6 H6B 110 . . ?
H6A C6 H6B 108.4 . . ?
N8 C7 C6 108.7(3) . . ?
N8 C7 H7A 110 . . ?
C6 C7 H7A 109.9 . . ?
N8 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N8 C9 C10 114.6(4) . . ?
N8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 113.4(4) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N12 C11 C10 114.5(4) . . ?
N12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
N12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C14 C13 N12 108.8(3) . . ?
C14 C13 H13A 109.9 . . ?
N12 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 N1 109.9(3) . . ?
C13 C14 H14A 109.7 . . ?
N1 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
N1 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N1 C15 C16 112.2(3) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O1 C16 C15 109.4(4) . . ?
O1 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O1 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N5 C17 C18 116.7(9) . . ?
N5 C17 H17A 108.2 . . ?
C18 C17 H17A 108 . . ?
N5 C17 H17B 108.2 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.2 . . ?
O5 C18 C17 113.2(6) . . ?
O5 C18 H18A 109 . . ?
C17 C18 H18A 109.1 . . ?
O5 C18 H18B 109 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.8 . . ?
N8 C19 C20 118.8(5) . . ?
N8 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
N8 C19 H19B 107.6 . . ?
C20 C19 H19B 107.6 . . ?
H19A C19 H19B 107 . . ?
O8 C20 C19 118.0(4) . . ?
O8 C20 H20A 107.8 . . ?
C19 C20 H20A 107.8 . . ?
O8 C20 H20B 107.8 . . ?
C19 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
N12 C21 C22 119.3(6) . . ?
N12 C21 H21A 107.5 . . ?
C22 C21 H21A 107.5 . . ?
N12 C21 H21B 107.5 . . ?
C22 C21 H21B 107.5 . . ?
H21A C21 H21B 107 . . ?
O12 C22 C21 111.4(5) . . ?
O12 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
O12 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108 . . ?
C16A O1A Cu1 114(5) . . ?
C16A O1A H1 99(6) . . ?
Cu1 O1A H1 147(5) . . ?
C2A N1A C15A 114(3) . . ?
C2A N1A C14A 106(2) . . ?
C15A N1A C14A 113(2) . . ?
C2A N1A Cu1 114(2) . . ?
C15A N1A Cu1 108(2) . . ?
C14A N1A Cu1 102(2) . . ?
C6A N5A C4A 119(3) . . ?
C6A N5A C17A 97(4) . . ?
C4A N5A C17A 106(5) . . ?
C6A N5A Cu1 114(3) . . ?
C4A N5A Cu1 114(3) . . ?
C17A N5A Cu1 104(3) . . ?
C9A N8A C19A 116(2) . . ?
C9A N8A C7A 110(2) . . ?
C19A N8A C7A 104(2) . . ?
C9A N8A Cu1 109.1(16) . . ?
C19A N8A Cu1 108.3(17) . . ?
C7A N8A Cu1 109.8(17) . . ?
C21A N12A C13A 101(5) . . ?
C21A N12A C11A 126(7) . . ?
C13A N12A C11A 106(3) . . ?
C21A N12A Cu1 118(5) . . ?
C13A N12A Cu1 96(4) . . ?
C11A N12A Cu1 105(4) . . ?
N1A C2A C3A 116(3) . . ?
N1A C2A H2A1 108.3 . . ?
C3A C2A H2A1 108.3 . . ?
N1A C2A H2A2 108.3 . . ?
C3A C2A H2A2 108.3 . . ?
H2A1 C2A H2A2 107.4 . . ?
C4A C3A C2A 117(3) . . ?
C4A C3A H3A1 108 . . ?
C2A C3A H3A1 108 . . ?
C4A C3A H3A2 108 . . ?
C2A C3A H3A2 108 . . ?
H3A1 C3A H3A2 107.3 . . ?
N5A C4A C3A 123(3) . . ?
N5A C4A H4A1 106.5 . . ?
C3A C4A H4A1 106.5 . . ?
N5A C4A H4A2 106.5 . . ?
C3A C4A H4A2 106.5 . . ?
H4A1 C4A H4A2 106.5 . . ?
N5A C6A C7A 104(3) . . ?
N5A C6A H6A1 111 . . ?
C7A C6A H6A1 111 . . ?
N5A C6A H6A2 111 . . ?
C7A C6A H6A2 111.1 . . ?
H6A1 C6A H6A2 109 . . ?
N8A C7A C6A 111(3) . . ?
N8A C7A H7A1 109.3 . . ?
C6A C7A H7A1 109.3 . . ?
N8A C7A H7A2 109.3 . . ?
C6A C7A H7A2 109.4 . . ?
H7A1 C7A H7A2 108 . . ?
N8A C9A C10A 113(2) . . ?
N8A C9A H9A1 108.9 . . ?
C10A C9A H9A1 108.9 . . ?
N8A C9A H9A2 108.9 . . ?
C10A C9A H9A2 108.9 . . ?
H9A1 C9A H9A2 107.7 . . ?
C9A C10A C11A 111(3) . . ?
C9A C10A H10C 109.4 . . ?
C11A C10A H10C 109.5 . . ?
C9A C10A H10D 109.4 . . ?
C11A C10A H10D 109.4 . . ?
H10C C10A H10D 108 . . ?
N12A C11A C10A 118(3) . . ?
N12A C11A H11C 109.8 . . ?
C10A C11A H11C 107.7 . . ?
N12A C11A H11D 106.5 . . ?
C10A C11A H11D 107.7 . . ?
H11C C11A H11D 107.1 . . ?
C14A C13A N12A 108(3) . . ?
C14A C13A H13C 109.8 . . ?
N12A C13A H13C 111.9 . . ?
C14A C13A H13D 109.8 . . ?
N12A C13A H13D 108.6 . . ?
H13C C13A H13D 108.3 . . ?
C13A C14A N1A 114(2) . . ?
C13A C14A H14C 109 . . ?
N1A C14A H14C 108.8 . . ?
C13A C14A H14D 108.8 . . ?
N1A C14A H14D 108.9 . . ?
H14C C14A H14D 107.7 . . ?
N1A C15A C16A 113(2) . . ?
N1A C15A H15C 108.9 . . ?
C16A C15A H15C 108.9 . . ?
N1A C15A H15D 108.9 . . ?
C16A C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
O1A C16A C15A 96(5) . . ?
O1A C16A H16C 112.5 . . ?
C15A C16A H16C 112.5 . . ?
O1A C16A H16D 112.5 . . ?
C15A C16A H16D 112.5 . . ?
H16C C16A H16D 110 . . ?
N5A C17A C18A 112(5) . . ?
N5A C17A H17C 109.3 . . ?
C18A C17A H17C 109.3 . . ?
N5A C17A H17D 109.4 . . ?
C18A C17A H17D 109.3 . . ?
H17C C17A H17D 108 . . ?
O5A C18A C17A 103(4) . . ?
O5A C18A H18C 111.1 . . ?
C17A C18A H18C 111.1 . . ?
O5A C18A H18D 111.1 . . ?
C17A C18A H18D 111.1 . . ?
H18C C18A H18D 109.1 . . ?
N8A C19A C20A 124(3) . . ?
N8A C19A H19C 106.4 . . ?
C20A C19A H19C 106.4 . . ?
N8A C19A H19D 106.4 . . ?
C20A C19A H19D 106.4 . . ?
H19C C19A H19D 106.5 . . ?
O8A C20A C19A 104(3) . . ?
O8A C20A H20C 110.9 . . ?
C19A C20A H20C 110.9 . . ?
O8A C20A H20D 110.9 . . ?
C19A C20A H20D 110.9 . . ?
H20C C20A H20D 108.9 . . ?
N12A C21A C22A 138(8) . . ?
N12A C21A H21C 102.1 . . ?
C22A C21A H21C 103.2 . . ?
N12A C21A H21D 102.5 . . ?
C22A C21A H21D 102.5 . . ?
H21C C21A H21D 105.4 . . ?
O12A C22A C21A 108(5) . . ?
O12A C22A H22C 109.6 . . ?
C21A C22A H22C 110.6 . . ?
O12A C22A H22D 109.6 . . ?
C21A C22A H22D 110.5 . . ?
H22C C22A H22D 108.2 . . ?
 
