# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mlf36-c0
_database_code_depnum_ccdc_archive 'CCDC 1439477'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_date             2014-05-30T13:05:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        no2thCu
_chemical_formula_moiety         
;
        C14 H18 N5 Cu 2+, (Cl O4 1-)2
;
_chemical_formula_sum            'C14 H20 Cl2 Cu N5 O8 S2'
_chemical_formula_weight         584.91
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  P2yb
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.7846(14)
_cell_length_b                   11.3421(11)
_cell_length_c                   26.747(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.783(9)
_cell_angle_gamma                90
_cell_volume                     4469.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      18.82

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'truncated triangular prism'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_T_max  0.8681

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      170(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_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0441095677
_diffrn_orient_matrix_ub_12      -0.007068856
_diffrn_orient_matrix_ub_13      0.0122234177
_diffrn_orient_matrix_ub_21      0.0192896263
_diffrn_orient_matrix_ub_22      0.0145899059
_diffrn_orient_matrix_ub_23      -0.0226148596
_diffrn_orient_matrix_ub_31      0.000521028
_diffrn_orient_matrix_ub_32      0.0603786734
_diffrn_orient_matrix_ub_33      0.0069041282
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.1776
_diffrn_reflns_number            31201
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             11672
_reflns_number_gt                3913
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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 > 2σ(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)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11672
_refine_ls_number_parameters     1138
_refine_ls_number_restraints     1306
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   0.79
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.007
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(6)
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 '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
C1 C 0.438(2) 0.010(2) 0.2077(9) 0.116(9) Uani 1 1 d U . .
H1A H 0.3877 -0.0357 0.2209 0.139 Uiso 1 1 calc R . .
H1B H 0.4913 0.0035 0.2324 0.139 Uiso 1 1 calc R . .
C2 C 0.4110(17) 0.133(2) 0.2027(8) 0.097(7) Uani 1 1 d U . .
H2A H 0.4292 0.1739 0.2346 0.116 Uiso 1 1 calc R . .
H2B H 0.344 0.137 0.1972 0.116 Uiso 1 1 calc R . .
C3 C 0.5456(19) 0.247(3) 0.1749(11) 0.111(9) Uani 1 1 d U . .
H3A H 0.541 0.3343 0.1741 0.133 Uiso 1 1 calc R . .
H3B H 0.5624 0.2244 0.2102 0.133 Uiso 1 1 calc R . .
C4 C 0.6119(18) 0.218(2) 0.1491(10) 0.131(10) Uani 1 1 d U . .
H4A H 0.6686 0.2216 0.1715 0.158 Uiso 1 1 calc R . .
H4B H 0.6166 0.2777 0.1226 0.158 Uiso 1 1 calc R . .
C5 C 0.6308(15) -0.020(3) 0.1499(9) 0.110(8) Uani 1 1 d U . .
H5A H 0.6699 -0.0678 0.1293 0.132 Uiso 1 1 calc R . .
H5B H 0.6675 0.0011 0.1812 0.132 Uiso 1 1 calc R . .
C6 C 0.5626(15) -0.0872(17) 0.1617(10) 0.099(8) Uani 1 1 d U . .
H6A H 0.5781 -0.1138 0.1966 0.118 Uiso 1 1 calc R . .
H6B H 0.5637 -0.1583 0.1403 0.118 Uiso 1 1 calc R . .
C7 C 0.3960(18) -0.138(2) 0.1432(9) 0.072(6) Uani 1 1 d U . .
H7A H 0.3356 -0.12 0.1547 0.087 Uiso 1 1 calc R . .
H7B H 0.4168 -0.2146 0.1582 0.087 Uiso 1 1 calc R . .
C8 C 0.3900(15) -0.1461(19) 0.0852(8) 0.044(5) Uani 1 1 d U A .
C9A C 0.350(4) -0.164(4) -0.0018(11) 0.069(9) Uiso 0.5 1 d PDU A 1
H9A H 0.3171 -0.178 -0.0334 0.083 Uiso 0.5 1 calc PR A 1
C10A C 0.408(5) -0.070(4) 0.0089(10) 0.050(7) Uiso 0.5 1 d PDU A 1
H10A H 0.4343 -0.0229 -0.0154 0.06 Uiso 0.5 1 calc PR A 1
C9B C 0.368(4) -0.176(4) -0.0025(12) 0.069(9) Uiso 0.5 1 d PDU A 2
H9B H 0.3642 -0.208 -0.0354 0.083 Uiso 0.5 1 calc PR A 2
C10B C 0.395(5) -0.061(4) 0.0096(10) 0.050(7) Uiso 0.5 1 d PDU A 2
H10B H 0.3952 0.0027 -0.0133 0.06 Uiso 0.5 1 calc PR A 2
C11 C 0.3911(16) 0.2903(18) 0.1428(8) 0.055(5) Uani 1 1 d U . .
H11A H 0.41 0.3652 0.1595 0.066 Uiso 1 1 calc R . .
H11B H 0.3288 0.2717 0.1513 0.066 Uiso 1 1 calc R . .
C12 C 0.3921(17) 0.303(2) 0.0886(9) 0.054(6) Uani 1 1 d U A .
C13 C 0.3638(12) 0.349(2) 0.0009(9) 0.067(6) Uani 1 1 d U A .
H13 H 0.349 0.3761 -0.0323 0.08 Uiso 1 1 calc R . .
C14 C 0.4102(14) 0.2398(17) 0.0153(7) 0.044(4) Uani 1 1 d U A .
H14 H 0.4313 0.1865 -0.0086 0.052 Uiso 1 1 calc R . .
N1 N 0.4607(14) -0.0449(16) 0.1589(7) 0.057(4) Uani 1 1 d U . .
N2 N 0.4515(14) 0.1979(16) 0.1603(7) 0.055(4) Uani 1 1 d U . .
N3 N 0.6067(9) 0.088(2) 0.1226(6) 0.067(4) Uani 1 1 d U . .
N4 N 0.4224(13) -0.0554(15) 0.0607(7) 0.052(5) Uani 1 1 d DU . .
N5 N 0.4217(11) 0.2193(16) 0.0667(6) 0.043(4) Uani 1 1 d U . .
S1 S 0.3446(6) -0.2484(6) 0.0492(3) 0.079(2) Uani 1 1 d DU . .
S2 S 0.3409(5) 0.4177(6) 0.0550(3) 0.079(2) Uani 1 1 d U . .
Cu1 Cu 0.45893(15) 0.0823(3) 0.10506(8) 0.0421(6) Uani 1 1 d U A .
C21 C 1.0876(13) 0.567(2) 0.0794(8) 0.077(6) Uani 1 1 d U . .
H21A H 1.1431 0.5593 0.1026 0.093 Uiso 1 1 calc R . .
H21B H 1.1037 0.5479 0.0452 0.093 Uiso 1 1 calc R . .
C22 C 1.0563(18) 0.6788(19) 0.0806(10) 0.138(11) Uani 1 1 d U . .
H22A H 1.0606 0.7112 0.0465 0.165 Uiso 1 1 calc R . .
H22B H 1.1008 0.7231 0.1031 0.165 Uiso 1 1 calc R . .
C23 C 0.904(2) 0.727(2) 0.0544(9) 0.200(16) Uani 1 1 d U . .
H23A H 0.872 0.8017 0.061 0.24 Uiso 1 1 calc R . .
H23B H 0.9408 0.7442 0.026 0.24 Uiso 1 1 calc R . .
C24 C 0.8417(16) 0.656(2) 0.0366(9) 0.089(7) Uani 1 1 d U . .
H24A H 0.8556 0.6334 0.0024 0.106 Uiso 1 1 calc R . .
H24B H 0.7836 0.7003 0.0334 0.106 Uiso 1 1 calc R . .
C25 C 0.8686(14) 0.4334(19) 0.0504(9) 0.094(7) Uani 1 1 d U . .
H25A H 0.8465 0.4247 0.0146 0.113 Uiso 1 1 calc R . .
H25B H 0.8428 0.3667 0.0683 0.113 Uiso 1 1 calc R . .
C26 C 0.9727(15) 0.413(3) 0.0533(9) 0.123(10) Uani 1 1 d U . .
H26A H 0.986 0.3276 0.0579 0.147 Uiso 1 1 calc R . .
H26B H 0.997 0.4387 0.0217 0.147 Uiso 1 1 calc R . .
C27 C 1.0572(16) 0.385(2) 0.1310(9) 0.081(7) Uani 1 1 d U . .
H27A H 1.0771 0.3154 0.1122 0.098 Uiso 1 1 calc R . .
H27B H 1.1101 0.417 0.1517 0.098 Uiso 1 1 calc R . .
C28 C 0.9892(13) 0.3542(18) 0.1606(7) 0.047(5) Uani 1 1 d U . .
C29 C 0.8833(19) 0.259(2) 0.2135(8) 0.078(8) Uani 1 1 d U . .
H29 H 0.8488 0.2106 0.2336 0.094 Uiso 1 1 calc R . .
C30 C 0.8606(16) 0.364(2) 0.2020(8) 0.072(7) Uani 1 1 d U . .
H30 H 0.8076 0.3997 0.2128 0.087 Uiso 1 1 calc R . .
C31 C 0.9850(15) 0.8083(16) 0.1293(7) 0.048(5) Uani 1 1 d U . .
H31A H 0.9743 0.884 0.1114 0.057 Uiso 1 1 calc R . .
H31B H 1.0495 0.8056 0.1426 0.057 Uiso 1 1 calc R . .
C32 C 0.9261(17) 0.8009(19) 0.1712(8) 0.057(6) Uani 1 1 d U . .
C33 C 0.8447(14) 0.8035(19) 0.2469(7) 0.057(5) Uani 1 1 d U . .
H33 H 0.8171 0.8218 0.2768 0.068 Uiso 1 1 calc R . .
C34 C 0.8481(17) 0.685(2) 0.2245(8) 0.079(7) Uani 1 1 d U . .
H34 H 0.822 0.6154 0.2369 0.095 Uiso 1 1 calc R . .
N21 N 1.0148(12) 0.4786(14) 0.0950(6) 0.053(3) Uani 1 1 d U . .
N22 N 0.9659(13) 0.7119(15) 0.0952(6) 0.057(4) Uani 1 1 d U . .
N23 N 0.8266(12) 0.5383(16) 0.0678(7) 0.085(5) Uani 1 1 d U . .
N24 N 0.9203(12) 0.4226(16) 0.1717(7) 0.056(4) Uani 1 1 d U . .
N25 N 0.8965(12) 0.6923(16) 0.1817(6) 0.053(4) Uani 1 1 d U . .
S21 S 0.9815(5) 0.2132(7) 0.1899(3) 0.087(2) Uani 1 1 d U . .
S22 S 0.8965(5) 0.9014(6) 0.2120(2) 0.068(2) Uani 1 1 d U . .
Cu21 Cu 0.92522(16) 0.5710(2) 0.13248(9) 0.0471(7) Uani 1 1 d U . .
C41 C -0.0385(15) -0.013(2) 0.4392(8) 0.090(6) Uani 1 1 d DU . .
H41A H -0.0118 -0.001 0.474 0.108 Uiso 1 1 calc R . .
H41B H -0.0851 -0.0761 0.4393 0.108 Uiso 1 1 calc R . .
C42 C -0.0809(12) 0.103(2) 0.4170(7) 0.071(5) Uani 1 1 d DU . .
H42A H -0.116 0.0843 0.3848 0.085 Uiso 1 1 calc R . .
H42B H -0.1242 0.1332 0.4402 0.085 Uiso 1 1 calc R . .
C43 C 0.0380(15) 0.240(2) 0.4551(8) 0.078(6) Uani 1 1 d DU . .
H43A H 0.0309 0.3272 0.4555 0.093 Uiso 1 1 calc R . .
H43B H 0.0085 0.2099 0.4844 0.093 Uiso 1 1 calc R . .
C44 C 0.1212(18) 0.220(3) 0.4634(8) 0.114(10) Uani 1 1 d U . .
H44A H 0.1335 0.2023 0.4995 0.137 Uiso 1 1 calc R . .
H44B H 0.1545 0.2933 0.4566 0.137 Uiso 1 1 calc R . .
C45 C 0.1664(17) 0.034(2) 0.4639(8) 0.094(7) Uani 1 1 d U . .
H45A H 0.1349 0.0506 0.4943 0.113 Uiso 1 1 calc R . .
H45B H 0.2313 0.0209 0.4745 0.113 Uiso 1 1 calc R . .
C46 C 0.1245(16) -0.084(2) 0.4376(8) 0.099(6) Uani 1 1 d DU . .
H46A H 0.1672 -0.1184 0.4149 0.119 Uiso 1 1 calc R . .
H46B H 0.1123 -0.1438 0.4632 0.119 Uiso 1 1 calc R . .
C47 C 0.0201(18) -0.147(2) 0.3686(9) 0.088(7) Uani 1 1 d U . .
H47A H 0.0423 -0.2218 0.3845 0.106 Uiso 1 1 calc R . .
H47B H -0.0447 -0.1572 0.3568 0.106 Uiso 1 1 calc R . .
C48 C 0.0739(14) -0.1170(19) 0.3259(7) 0.040(4) Uani 1 1 d DU . .
C49 C 0.1580(18) -0.121(2) 0.2557(8) 0.091(8) Uani 1 1 d U . .
H49 H 0.1924 -0.1345 0.2278 0.11 Uiso 1 1 calc R . .
C50 C 0.1456(13) -0.0256(19) 0.2733(7) 0.055(5) Uani 1 1 d DU . .
H50 H 0.1688 0.0428 0.2584 0.066 Uiso 1 1 calc R . .
C51 C -0.0594(16) 0.280(2) 0.3720(8) 0.066(5) Uani 1 1 d U . .
H51A H -0.0848 0.3471 0.39 0.079 Uiso 1 1 calc R . .
H51B H -0.1096 0.242 0.3511 0.079 Uiso 1 1 calc R . .
C52 C 0.0148(17) 0.3266(17) 0.3373(9) 0.074(6) Uani 1 1 d DU . .
C53 C 0.1134(17) 0.412(2) 0.2862(9) 0.073(6) Uani 1 1 d U . .
H53 H 0.1449 0.4596 0.264 0.088 Uiso 1 1 calc R . .
C54 C 0.1416(17) 0.295(2) 0.3027(7) 0.072(6) Uani 1 1 d DU . .
H54 H 0.194 0.2542 0.2937 0.086 Uiso 1 1 calc R . .
N41 N 0.0315(12) -0.0454(17) 0.4064(7) 0.065(4) Uani 1 1 d U . .
N42 N -0.0183(10) 0.1955(17) 0.4081(6) 0.056(4) Uani 1 1 d U . .
N43 N 0.1593(8) 0.1246(18) 0.4351(5) 0.056(4) Uani 1 1 d U . .
N44 N 0.0982(12) -0.0151(15) 0.3150(5) 0.041(4) Uani 1 1 d U . .
N45 N 0.0804(14) 0.2537(16) 0.3332(6) 0.059(5) Uani 1 1 d U . .
S41 S 0.1055(6) -0.2288(6) 0.2873(3) 0.078(2) Uani 1 1 d U . .
S42 S 0.0213(6) 0.4514(6) 0.3105(3) 0.089(2) Uani 1 1 d U . .
Cu41 Cu 0.07352(16) 0.0994(3) 0.36787(7) 0.0456(8) Uani 1 1 d U . .
C61 C 0.443(2) 0.0326(19) 0.7083(8) 0.114(9) Uani 1 1 d U . .
H61A H 0.3945 -0.0063 0.7256 0.137 Uiso 1 1 calc R . .
H61B H 0.4995 0.0286 0.731 0.137 Uiso 1 1 calc R . .
C62 C 0.421(2) 0.148(2) 0.7010(7) 0.098(8) Uani 1 1 d U . .
H62A H 0.4381 0.1905 0.7326 0.118 Uiso 1 1 calc R . .
H62B H 0.3537 0.1525 0.6952 0.118 Uiso 1 1 calc R . .
C63 C 0.5466(17) 0.249(2) 0.6753(11) 0.110(9) Uani 1 1 d U . .
H63A H 0.5499 0.3356 0.6714 0.132 Uiso 1 1 calc R . .
H63B H 0.5576 0.2312 0.7115 0.132 Uiso 1 1 calc R . .
C64 C 0.6135(17) 0.201(3) 0.6517(12) 0.157(13) Uani 1 1 d U . .
H64A H 0.6649 0.1881 0.6773 0.188 Uiso 1 1 calc R . .
H64B H 0.6335 0.2612 0.6283 0.188 Uiso 1 1 calc R . .
C65 C 0.6213(15) 0.005(3) 0.6578(10) 0.115(8) Uani 1 1 d U . .
H65A H 0.6419 0.0481 0.689 0.138 Uiso 1 1 calc R . .
H65B H 0.6732 -0.0423 0.6481 0.138 Uiso 1 1 calc R . .
C66 C 0.5511(17) -0.0730(18) 0.6689(10) 0.090(7) Uani 1 1 d U . .
H66A H 0.5646 -0.0999 0.704 0.108 Uiso 1 1 calc R . .
H66B H 0.5551 -0.1431 0.6472 0.108 Uiso 1 1 calc R . .
C67 C 0.3890(17) -0.129(2) 0.6480(7) 0.058(6) Uani 1 1 d U . .
H67A H 0.4092 -0.2055 0.6629 0.07 Uiso 1 1 calc R . .
H67B H 0.3285 -0.1101 0.6591 0.07 Uiso 1 1 calc R . .
C68 C 0.3850(15) -0.1352(18) 0.5912(7) 0.038(5) Uani 1 1 d U . .
C69 C 0.3646(18) -0.1733(16) 0.5007(8) 0.075(8) Uani 1 1 d U . .
H69 H 0.3496 -0.2024 0.4678 0.09 Uiso 1 1 calc R . .
C70 C 0.4042(16) -0.078(2) 0.5101(7) 0.059(6) Uani 1 1 d U . .
H70 H 0.4218 -0.0272 0.4844 0.071 Uiso 1 1 calc R . .
C71 C 0.4044(17) 0.3131(18) 0.6387(8) 0.052(5) Uani 1 1 d U . .
H71A H 0.3438 0.3108 0.6518 0.063 Uiso 1 1 calc R . .
H71B H 0.434 0.3883 0.6494 0.063 Uiso 1 1 calc R . .
C72 C 0.3948(16) 0.3070(19) 0.5851(8) 0.045(5) Uani 1 1 d U . .
C73 C 0.3622(16) 0.338(2) 0.4959(8) 0.055(6) Uani 1 1 d U . .
H73 H 0.3466 0.3616 0.4622 0.066 Uiso 1 1 calc R . .
C74 C 0.4026(16) 0.238(2) 0.5094(8) 0.050(6) Uani 1 1 d U . .
H74 H 0.4195 0.1824 0.4851 0.06 Uiso 1 1 calc R . .
N61 N 0.4567(14) -0.0323(16) 0.6638(6) 0.048(4) Uani 1 1 d U . .
N62 N 0.4598(14) 0.2131(16) 0.6595(6) 0.052(4) Uani 1 1 d U . .
N63 N 0.6015(10) 0.085(2) 0.6217(5) 0.060(4) Uani 1 1 d U . .
N64 N 0.4209(11) -0.0506(13) 0.5601(5) 0.035(4) Uani 1 1 d U . .
N65 N 0.4189(12) 0.2164(14) 0.5596(6) 0.039(4) Uani 1 1 d U . .
S61 S 0.3403(6) -0.2468(6) 0.5549(3) 0.078(2) Uani 1 1 d U . .
S62 S 0.3417(5) 0.4217(6) 0.5482(2) 0.067(2) Uani 1 1 d U . .
Cu61 Cu 0.45824(15) 0.0889(2) 0.60472(7) 0.0362(6) Uani 1 1 d U . .
O1 O 0.0961(10) 0.1059(16) 0.0856(5) 0.154(8) Uani 1 1 d DU . .
O2 O 0.1763(12) -0.0545(11) 0.1107(10) 0.244(12) Uani 1 1 d DU . .
O3 O 0.2448(10) 0.102(2) 0.0899(5) 0.165(8) Uani 1 1 d DU . .
O4 O 0.1785(9) 0.109(2) 0.1615(5) 0.181(9) Uani 1 1 d DU . .
Cl1 Cl 0.1710(4) 0.0632(7) 0.1140(2) 0.077(2) Uani 1 1 d DU . .
O5A O 0.7608(19) 0.084(4) 0.0179(8) 0.195(17) Uiso 0.5 1 d PDU B 1
O6A O 0.9059(11) 0.080(2) 0.0488(8) 0.094(8) Uiso 0.5 1 d PDU B 1
O7A O 0.804(2) 0.194(2) 0.0884(11) 0.103(13) Uiso 0.5 1 d PDU B 1
O8A O 0.802(2) -0.009(2) 0.0926(11) 0.141(14) Uiso 0.5 1 d PDU B 1
Cl2 Cl 0.8177(4) 0.0877(7) 0.0612(2) 0.0788(18) Uani 1 1 d DU B 1
O5B O 0.7243(8) 0.0839(16) 0.0400(5) 0.023(4) Uiso 0.5 1 d PD C 2
O6B O 0.8626(15) 0.171(2) 0.0326(8) 0.098(10) Uiso 0.5 1 d PD D 2
O7B O 0.8260(18) 0.108(3) 0.1110(6) 0.132(11) Uiso 0.5 1 d PD E 2
O8B O 0.853(3) -0.023(2) 0.0492(15) 0.27(3) Uiso 0.5 1 d PD F 2
O9 O 0.5392(11) 0.545(3) 0.1119(11) 0.323(16) Uani 1 1 d DU . .
O10 O 0.6769(12) 0.4868(13) 0.1342(10) 0.218(12) Uani 1 1 d DU . .
O11 O 0.6514(13) 0.6709(12) 0.1071(5) 0.145(7) Uani 1 1 d DU . .
O12 O 0.601(2) 0.609(2) 0.1790(5) 0.295(14) Uani 1 1 d DU . .
Cl3 Cl 0.6212(4) 0.5794(7) 0.1347(2) 0.0825(19) Uani 1 1 d DU . .
O13 O 0.2962(14) 0.4767(14) 0.2132(8) 0.180(10) Uani 1 1 d DU . .
O14 O 0.3370(12) 0.6684(16) 0.2218(5) 0.167(9) Uani 1 1 d DU . .
O15 O 0.1853(8) 0.6125(16) 0.2038(6) 0.118(6) Uani 1 1 d DU . .
O16 O 0.2851(8) 0.6066(18) 0.1466(4) 0.136(7) Uani 1 1 d DU . .
Cl4 Cl 0.2774(4) 0.5890(7) 0.1977(2) 0.0683(17) Uani 1 1 d DU . .
O17 O 0.8175(8) 0.0554(14) 0.2953(4) 0.083(5) Uani 1 1 d DU . .
O18 O 0.7018(12) 0.1856(11) 0.2765(5) 0.094(5) Uani 1 1 d DU . .
O19 O 0.6746(10) -0.0164(13) 0.2808(6) 0.108(5) Uani 1 1 d DU . .
O20 O 0.7088(10) 0.1015(16) 0.3539(3) 0.105(6) Uani 1 1 d DU . .
Cl5 Cl 0.7251(4) 0.0796(7) 0.30395(16) 0.0651(17) Uani 1 1 d DU . .
O21 O 0.3210(13) -0.0051(15) 0.3649(8) 0.200(10) Uani 1 1 d DU . .
O22 O 0.3511(13) 0.1821(13) 0.3915(6) 0.147(7) Uani 1 1 d DU . .
O23 O 0.4578(11) 0.052(2) 0.3902(9) 0.264(13) Uani 1 1 d DU . .
O24 O 0.388(2) 0.107(2) 0.3187(4) 0.274(14) Uani 1 1 d DU . .
Cl6 Cl 0.3789(4) 0.0872(6) 0.36597(16) 0.0586(15) Uani 1 1 d DU . .
O25A O 0.7907(14) -0.0325(13) 0.5878(7) 0.090(8) Uiso 0.7 1 d PDU G 1
O26A O 0.8838(12) 0.0411(19) 0.5357(7) 0.107(7) Uiso 0.7 1 d PDU G 1
O27A O 0.7371(11) 0.106(2) 0.5373(8) 0.107(7) Uiso 0.7 1 d PDU G 1
O28A O 0.8429(10) 0.1391(14) 0.6065(5) 0.064(5) Uiso 0.7 1 d PDU G 1
Cl7A Cl 0.8179(3) 0.0781(6) 0.56373(17) 0.0221(13) Uiso 0.7 1 d PDU G 1
O25B O 0.846(2) 0.187(3) 0.5223(11) 0.079(12) Uiso 0.3 1 d PDU H 2
O26B O 0.894(3) 0.023(3) 0.5642(15) 0.107(7) Uiso 0.3 1 d PDU H 2
O27B O 0.742(2) 0.046(3) 0.5427(17) 0.107(7) Uiso 0.3 1 d PDU H 2
O28B O 0.808(3) 0.163(3) 0.6029(12) 0.064(5) Uiso 0.3 1 d PDU H 2
Cl7B Cl 0.823(2) 0.105(3) 0.5581(11) 0.37(3) Uiso 0.3 1 d PDU H 2
O29 O 0.0945(7) 0.1079(19) 0.5849(5) 0.165(9) Uani 1 1 d DU . .
O30 O 0.2534(7) 0.0888(17) 0.5911(6) 0.117(6) Uani 1 1 d DU . .
O31 O 0.1806(14) 0.2157(14) 0.6397(7) 0.160(7) Uani 1 1 d DU . .
O32 O 0.1714(14) 0.0314(18) 0.6544(6) 0.194(10) Uani 1 1 d DU . .
Cl8 Cl 0.1749(3) 0.1094(7) 0.6131(2) 0.072(2) Uani 1 1 d DU . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.46(3) . ?
C1 N1 1.51(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N2 1.52(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.29(3) . ?
C3 N2 1.52(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N3 1.63(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.32(3) . ?
C5 N3 1.46(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N1 1.58(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N1 1.47(3) . ?
C7 C8 1.55(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N4 1.33(2) . ?
C8 S1 1.62(2) . ?
C9A C10A 1.38(4) . ?
C9A S1 1.67(3) . ?
C9A H9A 0.95 . ?
C10A N4 1.39(3) . ?
C10A H10A 0.95 . ?
C9B C10B 1.39(4) . ?
C9B S1 1.67(3) . ?
C9B H9B 0.95 . ?
C10B N4 1.39(3) . ?
C10B H10B 0.95 . ?
C11 N2 1.43(3) . ?
C11 C12 1.46(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N5 1.22(2) . ?
C12 S2 1.72(2) . ?
C13 C14 1.45(3) . ?
C13 S2 1.70(2) . ?
C13 H13 0.95 . ?
C14 N5 1.39(2) . ?
C14 H14 0.95 . ?
N1 Cu1 2.038(18) . ?
N2 Cu1 1.985(17) . ?
N3 Cu1 2.196(14) . ?
N4 Cu1 2.008(17) . ?
N5 Cu1 1.917(17) . ?
C21 C22 1.35(3) . ?
C21 N21 1.55(2) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 N22 1.47(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.28(3) . ?
C23 N22 1.38(3) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 N23 1.60(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 N23 1.44(3) . ?
C25 C26 1.55(3) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N21 1.44(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.37(3) . ?
C27 N21 1.54(2) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 N24 1.33(2) . ?
C28 S21 1.79(2) . ?
C29 C30 1.26(3) . ?
C29 S21 1.71(3) . ?
C29 H29 0.95 . ?
C30 N24 1.41(2) . ?
C30 H30 0.95 . ?
C31 N22 1.44(2) . ?
C31 C32 1.48(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 N25 1.34(2) . ?
C32 S22 1.66(2) . ?
C33 C34 1.48(3) . ?
C33 S22 1.68(2) . ?
C33 H33 0.95 . ?
C34 N25 1.40(2) . ?
C34 H34 0.95 . ?
N21 Cu21 2.019(16) . ?
N22 Cu21 2.003(17) . ?
N23 Cu21 2.198(17) . ?
N24 Cu21 1.987(18) . ?
N25 Cu21 1.975(17) . ?
C41 N41 1.46(2) . ?
C41 C42 1.56(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 N42 1.43(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.25(3) . ?
C43 N42 1.54(2) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 N43 1.46(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 N43 1.28(3) . ?
C45 C46 1.62(3) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 N41 1.61(3) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.49(3) . ?
C47 N41 1.53(3) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 N44 1.25(2) . ?
C48 S41 1.72(2) . ?
C49 C50 1.20(3) . ?
C49 S41 1.71(3) . ?
C49 H49 0.95 . ?
C50 N44 1.37(2) . ?
C50 H50 0.95 . ?
C51 N42 1.46(3) . ?
C51 C52 1.59(3) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 N45 1.29(3) . ?
C52 S42 1.59(2) . ?
C53 C54 1.45(3) . ?
C53 S42 1.62(3) . ?
C53 H53 0.95 . ?
C54 N45 1.35(3) . ?
C54 H54 0.95 . ?
N41 Cu41 2.062(17) . ?
N42 Cu41 2.105(15) . ?
N43 Cu41 2.131(13) . ?
N44 Cu41 1.975(16) . ?
N45 Cu41 1.986(19) . ?
C61 C62 1.36(3) . ?
C61 N61 1.43(2) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 N62 1.49(3) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.33(3) . ?
C63 N62 1.38(3) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 N63 1.54(3) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 N63 1.34(3) . ?
C65 C66 1.42(3) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 N61 1.47(3) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.52(2) . ?
C67 N61 1.52(3) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 N64 1.40(2) . ?
C68 S61 1.70(2) . ?
C69 C70 1.25(3) . ?
C69 S61 1.73(2) . ?
C69 H69 0.95 . ?
C70 N64 1.37(2) . ?
C70 H70 0.95 . ?
C71 C72 1.43(3) . ?
C71 N62 1.48(3) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 N65 1.30(2) . ?
C72 S62 1.78(2) . ?
C73 C74 1.32(3) . ?
C73 S62 1.73(2) . ?
C73 H73 0.95 . ?
C74 N65 1.37(2) . ?
C74 H74 0.95 . ?
N61 Cu61 2.096(17) . ?
N62 Cu61 2.031(17) . ?
N63 Cu61 2.129(15) . ?
N64 Cu61 2.030(15) . ?
N65 Cu61 1.942(16) . ?
O1 Cl1 1.379(11) . ?
O2 Cl1 1.341(12) . ?
O3 Cl1 1.383(11) . ?
O4 Cl1 1.368(12) . ?
O5A Cl2 1.373(15) . ?
O6A Cl2 1.375(14) . ?
O7A Cl2 1.436(15) . ?
O8A Cl2 1.408(15) . ?
O9 Cl3 1.367(13) . ?
O10 Cl3 1.336(12) . ?
O11 Cl3 1.369(10) . ?
O12 Cl3 1.292(12) . ?
O13 Cl4 1.361(12) . ?
O14 Cl4 1.382(11) . ?
O15 Cl4 1.411(11) . ?
O16 Cl4 1.394(10) . ?
O17 Cl5 1.431(10) . ?
O18 Cl5 1.437(10) . ?
O19 Cl5 1.431(11) . ?
O20 Cl5 1.399(9) . ?
O21 Cl6 1.352(12) . ?
O22 Cl6 1.357(11) . ?
O23 Cl6 1.345(12) . ?
O24 Cl6 1.304(11) . ?
O25A Cl7A 1.480(12) . ?
O26A Cl7A 1.345(13) . ?
O27A Cl7A 1.372(13) . ?
O28A Cl7A 1.361(11) . ?
O25B Cl7B 1.394(17) . ?
O26B Cl7B 1.406(17) . ?
O27B Cl7B 1.405(17) . ?
O28B Cl7B 1.403(17) . ?
O29 Cl8 1.354(10) . ?
O30 Cl8 1.365(10) . ?
O31 Cl8 1.398(12) . ?
O32 Cl8 1.419(12) . ?

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
C2 C1 N1 113(2) . . ?
C2 C1 H1A 109 . . ?
N1 C1 H1A 109 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 109 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 114(2) . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 N2 119(2) . . ?
C4 C3 H3A 107.5 . . ?
N2 C3 H3A 107.5 . . ?
C4 C3 H3B 107.6 . . ?
N2 C3 H3B 107.5 . . ?
H3A C3 H3B 107 . . ?
C3 C4 N3 117(2) . . ?
C3 C4 H4A 108 . . ?
N3 C4 H4A 108 . . ?
C3 C4 H4B 108 . . ?
N3 C4 H4B 108 . . ?
H4A C4 H4B 107.3 . . ?
C6 C5 N3 116(2) . . ?
C6 C5 H5A 108.1 . . ?
N3 C5 H5A 108.1 . . ?
C6 C5 H5B 108.2 . . ?
N3 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 N1 124(2) . . ?
C5 C6 H6A 106.3 . . ?
N1 C6 H6A 106.3 . . ?
C5 C6 H6B 106.4 . . ?
N1 C6 H6B 106.3 . . ?
H6A C6 H6B 106.4 . . ?
N1 C7 C8 108.0(18) . . ?
N1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N4 C8 C7 117.1(19) . . ?
N4 C8 S1 114.3(16) . . ?
C7 C8 S1 128.6(17) . . ?
C10A C9A S1 110(3) . . ?
C10A C9A H9A 125 . . ?
S1 C9A H9A 125 . . ?
C9A C10A N4 110(3) . . ?
C9A C10A H10A 125.2 . . ?
N4 C10A H10A 125.1 . . ?
C10B C9B S1 110(3) . . ?
C10B C9B H9B 124.9 . . ?
S1 C9B H9B 124.9 . . ?
C9B C10B N4 109(3) . . ?
C9B C10B H10B 125.5 . . ?
N4 C10B H10B 125.4 . . ?
N2 C11 C12 109.9(17) . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N5 C12 C11 116(2) . . ?
N5 C12 S2 120.0(18) . . ?
C11 C12 S2 123.7(18) . . ?
C14 C13 S2 106.8(16) . . ?
C14 C13 H13 126.6 . . ?
S2 C13 H13 126.6 . . ?
N5 C14 C13 114.9(19) . . ?
N5 C14 H14 122.5 . . ?
C13 C14 H14 122.5 . . ?
C7 N1 C1 111(2) . . ?
C7 N1 C6 113.1(18) . . ?
C1 N1 C6 111.5(19) . . ?
C7 N1 Cu1 109.9(14) . . ?
C1 N1 Cu1 109.3(14) . . ?
C6 N1 Cu1 101.8(14) . . ?
C11 N2 C3 110(2) . . ?
C11 N2 C2 109.0(18) . . ?
C3 N2 C2 113.4(19) . . ?
C11 N2 Cu1 108.2(13) . . ?
C3 N2 Cu1 109.2(15) . . ?
C2 N2 Cu1 106.6(14) . . ?
C5 N3 C4 122.8(17) . . ?
C5 N3 Cu1 106.1(15) . . ?
C4 N3 Cu1 97.5(14) . . ?
C8 N4 C10A 111(2) . . ?
C8 N4 C10B 111(2) . . ?
C10A N4 C10B 9(6) . . ?
C8 N4 Cu1 113.7(14) . . ?
C10A N4 Cu1 133.7(19) . . ?
C10B N4 Cu1 131(2) . . ?
C12 N5 C14 109.0(19) . . ?
C12 N5 Cu1 118.3(15) . . ?
C14 N5 Cu1 132.1(14) . . ?
C8 S1 C9B 91.9(15) . . ?
C8 S1 C9A 91.7(14) . . ?
C9B S1 C9A 11(4) . . ?
C13 S2 C12 89.2(11) . . ?
N5 Cu1 N2 80.3(7) . . ?
N5 Cu1 N4 105.2(6) . . ?
N2 Cu1 N4 157.6(8) . . ?
N5 Cu1 N1 159.8(8) . . ?
N2 Cu1 N1 86.5(6) . . ?
N4 Cu1 N1 81.6(8) . . ?
N5 Cu1 N3 109.0(8) . . ?
N2 Cu1 N3 86.3(8) . . ?
N4 Cu1 N3 111.4(8) . . ?
N1 Cu1 N3 85.2(8) . . ?
C22 C21 N21 110.7(18) . . ?
C22 C21 H21A 109.5 . . ?
N21 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
N21 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 N22 124.4(18) . . ?
C21 C22 H22A 106.2 . . ?
N22 C22 H22A 106.2 . . ?
C21 C22 H22B 106.2 . . ?
N22 C22 H22B 106.2 . . ?
H22A C22 H22B 106.4 . . ?
C24 C23 N22 129(2) . . ?
C24 C23 H23A 105.2 . . ?
N22 C23 H23A 105.2 . . ?
C24 C23 H23B 105.1 . . ?
N22 C23 H23B 105.2 . . ?
H23A C23 H23B 105.9 . . ?
C23 C24 N23 117.2(18) . . ?
C23 C24 H24A 108 . . ?
N23 C24 H24A 108 . . ?
C23 C24 H24B 108 . . ?
N23 C24 H24B 108 . . ?
H24A C24 H24B 107.2 . . ?
N23 C25 C26 124.2(19) . . ?
N23 C25 H25A 106.3 . . ?
C26 C25 H25A 106.3 . . ?
N23 C25 H25B 106.3 . . ?
C26 C25 H25B 106.3 . . ?
H25A C25 H25B 106.4 . . ?
N21 C26 C25 108.8(19) . . ?
N21 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N21 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 N21 104.8(18) . . ?
C28 C27 H27A 110.8 . . ?
N21 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
N21 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
N24 C28 C27 126.2(19) . . ?
N24 C28 S21 110.1(14) . . ?
C27 C28 S21 123.6(17) . . ?
C30 C29 S21 114(2) . . ?
C30 C29 H29 122.8 . . ?
S21 C29 H29 122.8 . . ?
C29 C30 N24 115(2) . . ?
C29 C30 H30 122.6 . . ?
N24 C30 H30 122.7 . . ?
N22 C31 C32 109.9(18) . . ?
N22 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N22 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N25 C32 C31 115.7(19) . . ?
N25 C32 S22 112.5(16) . . ?
C31 C32 S22 131.5(17) . . ?
C34 C33 S22 110.2(15) . . ?
C34 C33 H33 124.9 . . ?
S22 C33 H33 124.9 . . ?
N25 C34 C33 108.3(18) . . ?
N25 C34 H34 125.9 . . ?
C33 C34 H34 125.8 . . ?
C26 N21 C27 104.6(19) . . ?
C26 N21 C21 113.1(18) . . ?
C27 N21 C21 111.1(17) . . ?
C26 N21 Cu21 113.3(14) . . ?
C27 N21 Cu21 107.4(12) . . ?
C21 N21 Cu21 107.2(13) . . ?
C23 N22 C31 119.3(19) . . ?
C23 N22 C22 112(2) . . ?
C31 N22 C22 103.2(18) . . ?
C23 N22 Cu21 106.7(16) . . ?
C31 N22 Cu21 110.1(11) . . ?
C22 N22 Cu21 104.2(13) . . ?
C25 N23 C24 116.1(18) . . ?
C25 N23 Cu21 96.8(13) . . ?
C24 N23 Cu21 99.0(12) . . ?
C28 N24 C30 112.1(18) . . ?
C28 N24 Cu21 108.2(13) . . ?
C30 N24 Cu21 139.0(16) . . ?
C32 N25 C34 115.0(19) . . ?
C32 N25 Cu21 114.1(14) . . ?
C34 N25 Cu21 130.9(15) . . ?
C29 S21 C28 88.6(11) . . ?
C32 S22 C33 94.0(11) . . ?
N25 Cu21 N24 102.7(7) . . ?
N25 Cu21 N22 82.2(7) . . ?
N24 Cu21 N22 164.6(8) . . ?
N25 Cu21 N21 151.5(7) . . ?
N24 Cu21 N21 83.0(7) . . ?
N22 Cu21 N21 86.0(7) . . ?
N25 Cu21 N23 118.4(7) . . ?
N24 Cu21 N23 102.8(7) . . ?
N22 Cu21 N23 87.2(7) . . ?
N21 Cu21 N23 86.6(7) . . ?
N41 C41 C42 105.3(17) . . ?
N41 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
N41 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
N42 C42 C41 116.1(16) . . ?
N42 C42 H42A 108.3 . . ?
C41 C42 H42A 108.3 . . ?
N42 C42 H42B 108.3 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.4 . . ?
C44 C43 N42 122.7(19) . . ?
C44 C43 H43A 106.6 . . ?
N42 C43 H43A 106.6 . . ?
C44 C43 H43B 106.6 . . ?
N42 C43 H43B 106.6 . . ?
H43A C43 H43B 106.6 . . ?
C43 C44 N43 117(2) . . ?
C43 C44 H44A 107.9 . . ?
N43 C44 H44A 108 . . ?
C43 C44 H44B 107.9 . . ?
N43 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
N43 C45 C46 113.3(18) . . ?
N43 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
N43 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N41 C46 C45 106.1(17) . . ?
N41 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
N41 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C48 C47 N41 107.2(18) . . ?
C48 C47 H47A 110.3 . . ?
N41 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
N41 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
N44 C48 C47 125(2) . . ?
N44 C48 S41 116.4(16) . . ?
C47 C48 S41 118.6(17) . . ?
C50 C49 S41 111.0(18) . . ?
C50 C49 H49 124.5 . . ?
S41 C49 H49 124.5 . . ?
C49 C50 N44 120(2) . . ?
C49 C50 H50 119.9 . . ?
N44 C50 H50 119.8 . . ?
N42 C51 C52 109.7(19) . . ?
N42 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
N42 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
N45 C52 C51 113.5(19) . . ?
N45 C52 S42 117.4(18) . . ?
C51 C52 S42 129.0(18) . . ?
C54 C53 S42 111.0(19) . . ?
C54 C53 H53 124.5 . . ?
S42 C53 H53 124.5 . . ?
N45 C54 C53 108(2) . . ?
N45 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
C41 N41 C47 122.6(18) . . ?
C41 N41 C46 112.0(15) . . ?
C47 N41 C46 100.2(18) . . ?
C41 N41 Cu41 111.2(15) . . ?
C47 N41 Cu41 107.0(12) . . ?
C46 N41 Cu41 101.4(13) . . ?
C42 N42 C51 110.7(16) . . ?
C42 N42 C43 114.9(17) . . ?
C51 N42 C43 119.4(18) . . ?
C42 N42 Cu41 99.2(13) . . ?
C51 N42 Cu41 104.7(13) . . ?
C43 N42 Cu41 105.1(11) . . ?
C45 N43 C44 107.3(18) . . ?
C45 N43 Cu41 114.4(16) . . ?
C44 N43 Cu41 108.0(12) . . ?
C48 N44 C50 106.5(18) . . ?
C48 N44 Cu41 111.6(14) . . ?
C50 N44 Cu41 141.0(15) . . ?
C52 N45 C54 112.1(19) . . ?
C52 N45 Cu41 117.3(16) . . ?
C54 N45 Cu41 130.5(16) . . ?
C49 S41 C48 85.8(11) . . ?
C52 S42 C53 91.2(13) . . ?
N44 Cu41 N45 103.0(7) . . ?
N44 Cu41 N41 85.1(7) . . ?
N45 Cu41 N41 164.6(8) . . ?
N44 Cu41 N42 150.6(7) . . ?
N45 Cu41 N42 80.9(8) . . ?
N41 Cu41 N42 85.6(8) . . ?
N44 Cu41 N43 124.0(7) . . ?
N45 Cu41 N43 103.1(8) . . ?
N41 Cu41 N43 82.4(7) . . ?
N42 Cu41 N43 82.2(6) . . ?
C62 C61 N61 115(2) . . ?
C62 C61 H61A 108.5 . . ?
N61 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N61 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 N62 119(2) . . ?
C61 C62 H62A 107.7 . . ?
N62 C62 H62A 107.7 . . ?
C61 C62 H62B 107.7 . . ?
N62 C62 H62B 107.7 . . ?
H62A C62 H62B 107.1 . . ?
C64 C63 N62 116(2) . . ?
C64 C63 H63A 108.2 . . ?
N62 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
N62 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 N63 123(2) . . ?
C63 C64 H64A 106.7 . . ?
N63 C64 H64A 106.7 . . ?
C63 C64 H64B 106.7 . . ?
N63 C64 H64B 106.7 . . ?
H64A C64 H64B 106.6 . . ?
N63 C65 C66 117(2) . . ?
N63 C65 H65A 108 . . ?
C66 C65 H65A 108 . . ?
N63 C65 H65B 108 . . ?
C66 C65 H65B 108 . . ?
H65A C65 H65B 107.2 . . ?
C65 C66 N61 119.4(19) . . ?
C65 C66 H66A 107.4 . . ?
N61 C66 H66A 107.5 . . ?
C65 C66 H66B 107.5 . . ?
N61 C66 H66B 107.5 . . ?
H66A C66 H66B 107 . . ?
C68 C67 N61 106.4(16) . . ?
C68 C67 H67A 110.5 . . ?
N61 C67 H67A 110.5 . . ?
C68 C67 H67B 110.4 . . ?
N61 C67 H67B 110.4 . . ?
H67A C67 H67B 108.7 . . ?
N64 C68 C67 125.3(18) . . ?
N64 C68 S61 108.6(13) . . ?
C67 C68 S61 126.1(16) . . ?
C70 C69 S61 112.1(17) . . ?
C70 C69 H69 124 . . ?
S61 C69 H69 124 . . ?
C69 C70 N64 116(2) . . ?
C69 C70 H70 122.1 . . ?
N64 C70 H70 122.1 . . ?
C72 C71 N62 110.2(18) . . ?
C72 C71 H71A 109.6 . . ?
N62 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
N62 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
N65 C72 C71 123.8(19) . . ?
N65 C72 S62 114.5(16) . . ?
C71 C72 S62 121.6(17) . . ?
C74 C73 S62 110.9(18) . . ?
C74 C73 H73 124.5 . . ?
S62 C73 H73 124.6 . . ?
C73 C74 N65 117(2) . . ?
C73 C74 H74 121.4 . . ?
N65 C74 H74 121.4 . . ?
C61 N61 C66 106.5(19) . . ?
C61 N61 C67 118.0(19) . . ?
C66 N61 C67 113.4(18) . . ?
C61 N61 Cu61 107.6(14) . . ?
C66 N61 Cu61 101.9(14) . . ?
C67 N61 Cu61 108.1(12) . . ?
C63 N62 C71 111.1(19) . . ?
C63 N62 C62 109(2) . . ?
C71 N62 C62 115.1(19) . . ?
C63 N62 Cu61 112.3(15) . . ?
C71 N62 Cu61 106.7(13) . . ?
C62 N62 Cu61 102.2(13) . . ?
C65 N63 C64 101.0(18) . . ?
C65 N63 Cu61 108.7(15) . . ?
C64 N63 Cu61 99.5(15) . . ?
C70 N64 C68 112.2(17) . . ?
C70 N64 Cu61 140.0(14) . . ?
C68 N64 Cu61 106.3(11) . . ?
C72 N65 C74 110.1(19) . . ?
C72 N65 Cu61 110.1(13) . . ?
C74 N65 Cu61 139.6(16) . . ?
C68 S61 C69 91.2(10) . . ?
C73 S62 C72 87.1(11) . . ?
N65 Cu61 N64 99.3(5) . . ?
N65 Cu61 N62 85.2(7) . . ?
N64 Cu61 N62 161.9(8) . . ?
N65 Cu61 N61 159.3(8) . . ?
N64 Cu61 N61 85.0(7) . . ?
N62 Cu61 N61 84.9(6) . . ?
N65 Cu61 N63 112.8(8) . . ?
N64 Cu61 N63 109.1(7) . . ?
N62 Cu61 N63 84.7(8) . . ?
N61 Cu61 N63 84.3(8) . . ?
O2 Cl1 O4 116.2(14) . . ?
O2 Cl1 O1 111.2(12) . . ?
O4 Cl1 O1 112.2(10) . . ?
O2 Cl1 O3 103.3(13) . . ?
O4 Cl1 O3 107.9(10) . . ?
O1 Cl1 O3 105.1(11) . . ?
O5A Cl2 O6A 108.7(15) . . ?
O5A Cl2 O8A 111.2(17) . . ?
O6A Cl2 O8A 107.4(15) . . ?
O5A Cl2 O7A 110.3(17) . . ?
O6A Cl2 O7A 110.8(15) . . ?
O8A Cl2 O7A 108.4(15) . . ?
O12 Cl3 O10 113.8(14) . . ?
O12 Cl3 O9 102.7(15) . . ?
O10 Cl3 O9 107.3(14) . . ?
O12 Cl3 O11 114.0(13) . . ?
O10 Cl3 O11 111.2(10) . . ?
O9 Cl3 O11 107.0(14) . . ?
O13 Cl4 O14 111.2(12) . . ?
O13 Cl4 O16 113.7(12) . . ?
O14 Cl4 O16 105.3(9) . . ?
O13 Cl4 O15 108.4(11) . . ?
O14 Cl4 O15 114.0(12) . . ?
O16 Cl4 O15 104.2(9) . . ?
O20 Cl5 O19 115.0(10) . . ?
O20 Cl5 O17 115.5(8) . . ?
O19 Cl5 O17 104.8(9) . . ?
O20 Cl5 O18 106.6(9) . . ?
O19 Cl5 O18 108.8(8) . . ?
O17 Cl5 O18 105.6(10) . . ?
O24 Cl6 O23 111.3(15) . . ?
O24 Cl6 O21 103.4(12) . . ?
O23 Cl6 O21 107.7(13) . . ?
O24 Cl6 O22 114.2(12) . . ?
O23 Cl6 O22 106.2(12) . . ?
O21 Cl6 O22 114.0(11) . . ?
O26A Cl7A O28A 117.9(12) . . ?
O26A Cl7A O27A 115.0(12) . . ?
O28A Cl7A O27A 118.8(12) . . ?
O26A Cl7A O25A 102.3(12) . . ?
O28A Cl7A O25A 97.5(10) . . ?
O27A Cl7A O25A 99.3(11) . . ?
O25B Cl7B O28B 110(2) . . ?
O25B Cl7B O27B 111(2) . . ?
O28B Cl7B O27B 106(2) . . ?
O25B Cl7B O26B 108(2) . . ?
O28B Cl7B O26B 113(2) . . ?
O27B Cl7B O26B 109(2) . . ?
O29 Cl8 O30 119.7(9) . . ?
O29 Cl8 O31 108.0(11) . . ?
O30 Cl8 O31 110.4(11) . . ?
O29 Cl8 O32 109.8(11) . . ?
O30 Cl8 O32 108.4(12) . . ?
O31 Cl8 O32 98.5(11) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL MLF36-c0 at 297 K in P2(1) (#4)
CELL  0.71073  14.7846  11.3421  26.7470   90.000   94.783   90.000
ZERR     8.00   0.0014   0.0011   0.0020    0.000    0.009    0.000
LATT  -1
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    N    O    S    CL   CU
UNIT  112  160  40   64   16   16   8
MERG   2
TWIN
SHEL   13 0.84
DELU
SADI CL1 O1  CL1 O2  CL1 O3  CL1 O4
SADI CL2 O5A CL2 O6A CL2 O7A CL2 O8A
SADI CL2 O5B CL2 O6B CL2 O7B CL2 O8B
SADI CL3 O9  CL3 O10 CL3 O11 CL3 O12
SADI CL4 O13 CL4 O14 CL4 O15 CL4 O16
SADI CL5 O17 CL5 O18 CL5 O19 CL5 O20
SADI CL6 O21 CL6 O22 CL6 O23 CL6 O24
SADI CL7A O25A CL7A O26A CL7A O27A CL7A O28A
SADI CL7B O25B CL7B O26B CL7B O27B CL7B O28B
SADI CL8 O29 CL8 O30 CL8 O31 CL8 O32
SADI CL1 O1 CL2 O5A CL2 O5B CL3 O9 CL4 O13 CL5 O17 CL6 O21 CL7A O25A CL7B O25B
SADI CL1 O1 CL8 O29
SADI 0.04 O1  O2  O1  O3  O1  O4  O2  O3  O2  O4  O3  O4
SADI 0.04 O5A O6A O5A O7A O5A O8A O6A O7A O6A O8A O7A O8A
SADI 0.04 O5B O6B O5B O7B O5B O8B O6B O7B O6B O8B O7B O8B
SADI 0.04 O9  O10 O9  O11 O9  O12 O10 O11 O10 O12 O11 O12
SADI 0.04 O13 O14 O13 O15 O13 O16 O14 O15 O14 O16 O15 O16
SADI 0.04 O17 O18 O17 O19 O17 O20 O18 O19 O18 O20 O19 O20
SADI 0.04 O21 O22 O21 O23 O21 O24 O22 O23 O22 O24 O23 O24
SADI 0.04 O25A O26A O25A O27A O25A O28A O26A O27A O26A O28A O27A O28A
SADI 0.04 O25B O26B O25B O27B O25B O28B O26B O27B O26B O28B O27B O28B
SADI 0.04 O29 O30 O29 O31 O29 O32 O30 O31 O30 O32 O31 O32
SADI 0.04 C48 C50 C52 C54
SADI 0.04 C41 C46 C42 C43
EADP O26A O26B
EADP O27A O27B
EADP O28A O28B
SADI  C9A C10A C9B C10B
SADI  S1 C9A S1 C9B
SADI  N4 C10A N4 C10B
SADI  0.04 S1 C10A S1 C10B
SADI  0.04 N4 C9A N4 C9B
EADP  C9A C9B
EADP  C10A C10B
FMAP   2
PLAN   25
SIZE     0.06   0.29   0.42
ACTA
BOND   $H
L.S.   4
TEMP  -103.00
WGHT    0.038500
BASF   0.49020
FVAR       0.26805
MOLE    1
C1    1    0.437782    0.009579    0.207703    11.00000    0.21622    0.07168 =
         0.06095    0.00844    0.02029    0.00381
AFIX  23
H1A   2    0.387700   -0.035678    0.220908    11.00000   -1.20000
H1B   2    0.491271    0.003477    0.232421    11.00000   -1.20000
AFIX   0
C2    1    0.410973    0.132868    0.202674    11.00000    0.12956    0.11246 =
         0.05596    0.01858    0.04845    0.06854
AFIX  23
H2A   2    0.429183    0.173938    0.234595    11.00000   -1.20000
H2B   2    0.343991    0.136954    0.197203    11.00000   -1.20000
AFIX   0
C3    1    0.545618    0.247208    0.174949    11.00000    0.08553    0.11548 =
         0.12608   -0.06244   -0.02624   -0.00263
AFIX  23
H3A   2    0.540977    0.334273    0.174146    11.00000   -1.20000
H3B   2    0.562434    0.224417    0.210232    11.00000   -1.20000
AFIX   0
C4    1    0.611854    0.217760    0.149140    11.00000    0.11767    0.16956 =
         0.11416   -0.07743    0.05091   -0.13110
AFIX  23
H4A   2    0.668625    0.221578    0.171492    11.00000   -1.20000
H4B   2    0.616581    0.277664    0.122564    11.00000   -1.20000
AFIX   0
C5    1    0.630753   -0.020191    0.149858    11.00000    0.05852    0.21175 =
         0.06484    0.05128    0.03125    0.06582
AFIX  23
H5A   2    0.669873   -0.067770    0.129331    11.00000   -1.20000
H5B   2    0.667471    0.001057    0.181210    11.00000   -1.20000
AFIX   0
C6    1    0.562642   -0.087161    0.161706    11.00000    0.07992    0.02371 =
         0.17697   -0.01394   -0.08081    0.02231
AFIX  23
H6A   2    0.578086   -0.113788    0.196625    11.00000   -1.20000
H6B   2    0.563679   -0.158312    0.140322    11.00000   -1.20000
AFIX   0
C7    1    0.396000   -0.138364    0.143248    11.00000    0.07506    0.07557 =
         0.06665    0.01826    0.00479   -0.02698
AFIX  23
H7A   2    0.335591   -0.120050    0.154693    11.00000   -1.20000
H7B   2    0.416756   -0.214589    0.158151    11.00000   -1.20000
AFIX   0
C8    1    0.389967   -0.146142    0.085172    11.00000    0.03348    0.04083 =
         0.05355    0.00999   -0.02147   -0.00359
PART    1
C9A   1    0.349565   -0.163782   -0.001773    10.50000    0.06900
AFIX  43
H9A   2    0.317086   -0.177964   -0.033358    10.50000   -1.20000
AFIX   0
C10A  1    0.407993   -0.070049    0.008905    10.50000    0.05017
AFIX  43
H10A  2    0.434315   -0.022858   -0.015394    10.50000   -1.20000
AFIX   0
PART    2
C9B   1    0.368418   -0.175639   -0.002521    10.50000    0.06900
AFIX  43
H9B   2    0.364153   -0.207954   -0.035401    10.50000   -1.20000
AFIX   0
C10B  1    0.395273   -0.061311    0.009582    10.50000    0.05017
AFIX  43
H10B  2    0.395226    0.002746   -0.013304    10.50000   -1.20000
AFIX   0
PART    0
C11   1    0.391097    0.290251    0.142782    11.00000    0.06498    0.03809 =
         0.06507   -0.01364    0.03094    0.00975
AFIX  23
H11A  2    0.409960    0.365240    0.159490    11.00000   -1.20000
H11B  2    0.328775    0.271652    0.151282    11.00000   -1.20000
AFIX   0
C12   1    0.392139    0.303124    0.088571    11.00000    0.06090    0.04185 =
         0.06213    0.00935    0.01437    0.00774
C13   1    0.363805    0.348594    0.000879    11.00000    0.01860    0.11001 =
         0.06976    0.02614   -0.00564    0.02343
AFIX  43
H13   2    0.348984    0.376144   -0.032337    11.00000   -1.20000
AFIX   0
C14   1    0.410247    0.239820    0.015275    11.00000    0.03304    0.04006 =
         0.05332   -0.00287   -0.02210   -0.01812
AFIX  43
H14   2    0.431317    0.186543   -0.008582    11.00000   -1.20000
AFIX   0
N1    3    0.460671   -0.044891    0.158935    11.00000    0.06912    0.04116 =
         0.05906   -0.00390   -0.00166   -0.00852
N2    3    0.451546    0.197864    0.160290    11.00000    0.06490    0.04802 =
         0.05105   -0.00779   -0.00400    0.00834
N3    3    0.606669    0.088263    0.122592    11.00000    0.02294    0.10629 =
         0.07063   -0.01352   -0.00340   -0.00077
N4    3    0.422352   -0.055400    0.060702    11.00000    0.05930    0.04167 =
         0.05671   -0.00576    0.01044   -0.01912
N5    3    0.421660    0.219282    0.066696    11.00000    0.03482    0.05351 =
         0.04260    0.00138    0.02148    0.00829
S1    5    0.344609   -0.248436    0.049196    11.00000    0.08172    0.03466 =
         0.11676   -0.01660   -0.00609   -0.01990
S2    5    0.340853    0.417675    0.054985    11.00000    0.07559    0.05491 =
         0.10228    0.00681   -0.01050    0.02629
CU1   7    0.458934    0.082306    0.105064    11.00000    0.02985    0.04186 =
         0.05399   -0.00794   -0.00073   -0.00108
MOLE    2
C21   1    1.087553    0.566882    0.079447    11.00000    0.04598    0.10875 =
         0.07934    0.04370    0.01837   -0.00031
AFIX  23
H21A  2    1.143050    0.559335    0.102626    11.00000   -1.20000
H21B  2    1.103680    0.547934    0.045168    11.00000   -1.20000
AFIX   0
C22   1    1.056335    0.678803    0.080586    11.00000    0.17224    0.05735 =
         0.20763   -0.06382    0.15918   -0.07588
AFIX  23
H22A  2    1.060598    0.711188    0.046491    11.00000   -1.20000
H22B  2    1.100759    0.723074    0.103098    11.00000   -1.20000
AFIX   0
C23   1    0.903972    0.727315    0.054388    11.00000    0.35127    0.09727 =
         0.11787    0.07506   -0.17615   -0.07648
AFIX  23
H23A  2    0.872025    0.801678    0.061038    11.00000   -1.20000
H23B  2    0.940817    0.744222    0.025975    11.00000   -1.20000
AFIX   0
C24   1    0.841664    0.656479    0.036643    11.00000    0.05629    0.10279 =
         0.10143    0.00175   -0.02747    0.03928
AFIX  23
H24A  2    0.855600    0.633427    0.002421    11.00000   -1.20000
H24B  2    0.783573    0.700327    0.033357    11.00000   -1.20000
AFIX   0
C25   1    0.868642    0.433446    0.050352    11.00000    0.05507    0.07249 =
         0.15654   -0.05968    0.02065   -0.03114
AFIX  23
H25A  2    0.846514    0.424728    0.014579    11.00000   -1.20000
H25B  2    0.842794    0.366699    0.068297    11.00000   -1.20000
AFIX   0
C26   1    0.972667    0.412635    0.053296    11.00000    0.05367    0.19417 =
         0.11755   -0.10123   -0.00620   -0.00734
AFIX  23
H26A  2    0.985997    0.327610    0.057924    11.00000   -1.20000
H26B  2    0.997010    0.438657    0.021731    11.00000   -1.20000
AFIX   0
C27   1    1.057196    0.384634    0.131019    11.00000    0.07199    0.04902 =
         0.12799    0.03404    0.03844    0.02984
AFIX  23
H27A  2    1.077088    0.315409    0.112233    11.00000   -1.20000
H27B  2    1.110113    0.417045    0.151665    11.00000   -1.20000
AFIX   0
C28   1    0.989212    0.354150    0.160552    11.00000    0.02964    0.06177 =
         0.04617    0.02103   -0.01225   -0.00612
C29   1    0.883295    0.259468    0.213514    11.00000    0.13520    0.07532 =
         0.03045    0.01906    0.04439   -0.00883
AFIX  43
H29   2    0.848813    0.210610    0.233639    11.00000   -1.20000
AFIX   0
C30   1    0.860603    0.363633    0.201975    11.00000    0.07436    0.04987 =
         0.09905   -0.00801    0.04684   -0.04403
AFIX  43
H30   2    0.807600    0.399731    0.212754    11.00000   -1.20000
AFIX   0
C31   1    0.985039    0.808342    0.129329    11.00000    0.08078    0.02834 =
         0.03256    0.01154   -0.00236    0.00368
AFIX  23
H31A  2    0.974337    0.884011    0.111353    11.00000   -1.20000
H31B  2    1.049524    0.805610    0.142644    11.00000   -1.20000
AFIX   0
C32   1    0.926111    0.800948    0.171179    11.00000    0.08901    0.04191 =
         0.04191    0.01584    0.01072   -0.00208
C33   1    0.844663    0.803534    0.246906    11.00000    0.05243    0.07042 =
         0.04785   -0.00344    0.00944   -0.00199
AFIX  43
H33   2    0.817096    0.821798    0.276795    11.00000   -1.20000
AFIX   0
C34   1    0.848082    0.684912    0.224488    11.00000    0.12015    0.06843 =
         0.05459    0.01063    0.04065   -0.02210
AFIX  43
H34   2    0.821963    0.615413    0.236923    11.00000   -1.20000
AFIX   0
N21   3    1.014768    0.478618    0.094969    11.00000    0.07952    0.04760 =
         0.03114    0.00460    0.00734   -0.00418
N22   3    0.965948    0.711909    0.095242    11.00000    0.09858    0.03983 =
         0.03007    0.01145   -0.00665   -0.00314
N23   3    0.826625    0.538333    0.067846    11.00000    0.09724    0.06856 =
         0.08347   -0.02675   -0.02374    0.01382
N24   3    0.920293    0.422638    0.171690    11.00000    0.03763    0.05453 =
         0.07832    0.01605    0.01672   -0.02137
N25   3    0.896503    0.692334    0.181673    11.00000    0.06343    0.05078 =
         0.04743   -0.00551    0.01216   -0.01856
S21   5    0.981494    0.213198    0.189910    11.00000    0.08634    0.06205 =
         0.11151    0.01914    0.00370   -0.01086
S22   5    0.896491    0.901444    0.211975    11.00000    0.09654    0.04558 =
         0.06393    0.00111    0.01384    0.01290
CU21  7    0.925219    0.570953    0.132478    11.00000    0.04618    0.03871 =
         0.05745    0.00389    0.01127   -0.00724
MOLE    3
C41   1   -0.038527   -0.013454    0.439183    11.00000    0.09877    0.11322 =
         0.06548    0.01678    0.04945    0.01837
AFIX  23
H41A  2   -0.011766   -0.000986    0.473953    11.00000   -1.20000
H41B  2   -0.085116   -0.076116    0.439346    11.00000   -1.20000
AFIX   0
C42   1   -0.080862    0.103147    0.416959    11.00000    0.02479    0.13192 =
         0.05759    0.01848    0.01494    0.00303
AFIX  23
H42A  2   -0.116033    0.084343    0.384824    11.00000   -1.20000
H42B  2   -0.124212    0.133238    0.440199    11.00000   -1.20000
AFIX   0
C43   1    0.038031    0.240438    0.455090    11.00000    0.08320    0.09180 =
         0.05973   -0.04543    0.01617    0.01639
AFIX  23
H43A  2    0.030854    0.327209    0.455457    11.00000   -1.20000
H43B  2    0.008503    0.209898    0.484351    11.00000   -1.20000
AFIX   0
C44   1    0.121206    0.220018    0.463378    11.00000    0.10452    0.17877 =
         0.04878   -0.04634   -0.05373    0.03511
AFIX  23
H44A  2    0.133509    0.202280    0.499547    11.00000   -1.20000
H44B  2    0.154499    0.293254    0.456592    11.00000   -1.20000
AFIX   0
C45   1    0.166401    0.034291    0.463851    11.00000    0.06772    0.16984 =
         0.04428    0.00450    0.00328    0.02627
AFIX  23
H45A  2    0.134872    0.050644    0.494340    11.00000   -1.20000
H45B  2    0.231346    0.020892    0.474457    11.00000   -1.20000
AFIX   0
C46   1    0.124468   -0.084331    0.437550    11.00000    0.14214    0.09856 =
         0.05722    0.02391    0.01328    0.07739
AFIX  23
H46A  2    0.167178   -0.118426    0.414872    11.00000   -1.20000
H46B  2    0.112347   -0.143849    0.463230    11.00000   -1.20000
AFIX   0
C47   1    0.020055   -0.147272    0.368589    11.00000    0.10366    0.05744 =
         0.11138   -0.01351    0.05913   -0.01489
AFIX  23
H47A  2    0.042305   -0.221832    0.384451    11.00000   -1.20000
H47B  2   -0.044743   -0.157207    0.356755    11.00000   -1.20000
AFIX   0
C48   1    0.073909   -0.117021    0.325858    11.00000    0.03502    0.05459 =
         0.02685    0.00014   -0.02360    0.01289
C49   1    0.158030   -0.120798    0.255662    11.00000    0.14837    0.07113 =
         0.06260   -0.01337    0.05801    0.03648
AFIX  43
H49   2    0.192441   -0.134482    0.227777    11.00000   -1.20000
AFIX   0
C50   1    0.145632   -0.025609    0.273330    11.00000    0.03594    0.06320 =
         0.07020   -0.03813    0.02491   -0.01243
AFIX  43
H50   2    0.168782    0.042832    0.258379    11.00000   -1.20000
AFIX   0
C51   1   -0.059382    0.280058    0.371991    11.00000    0.07444    0.05458 =
         0.06987   -0.02449    0.01405    0.00082
AFIX  23
H51A  2   -0.084750    0.347088    0.389974    11.00000   -1.20000
H51B  2   -0.109587    0.241965    0.351122    11.00000   -1.20000
AFIX   0
C52   1    0.014800    0.326578    0.337264    11.00000    0.11233    0.01379 =
         0.09996   -0.02338    0.03991   -0.00817
C53   1    0.113446    0.412186    0.286178    11.00000    0.07971    0.04710 =
         0.08830    0.00499   -0.02122   -0.04610
AFIX  43
H53   2    0.144868    0.459621    0.264019    11.00000   -1.20000
AFIX   0
C54   1    0.141601    0.294873    0.302741    11.00000    0.10741    0.07359 =
         0.03534    0.00904    0.01619   -0.00491
AFIX  43
H54   2    0.193980    0.254172    0.293701    11.00000   -1.20000
AFIX   0
N41   3    0.031471   -0.045429    0.406354    11.00000    0.05544    0.07108 =
         0.07402    0.00109    0.03749   -0.02504
N42   3   -0.018323    0.195521    0.408057    11.00000    0.00791    0.09241 =
         0.06880   -0.01275    0.01580    0.01301
N43   3    0.159275    0.124559    0.435100    11.00000    0.00590    0.12333 =
         0.03709    0.00342   -0.00759   -0.00494
N44   3    0.098179   -0.015054    0.315030    11.00000    0.04678    0.04381 =
         0.03396    0.00213    0.01027    0.01030
N45   3    0.080422    0.253653    0.333222    11.00000    0.09177    0.04918 =
         0.03724   -0.00108    0.01999    0.00618
S41   5    0.105512   -0.228833    0.287335    11.00000    0.10085    0.05847 =
         0.07656   -0.01530    0.02380    0.01511
S42   5    0.021275    0.451412    0.310533    11.00000    0.12073    0.04443 =
         0.09882    0.01692   -0.00472   -0.00586
CU41  7    0.073521    0.099431    0.367871    11.00000    0.04951    0.06363 =
         0.02493   -0.00523    0.01026    0.00402
MOLE    4
C61   1    0.443115    0.032629    0.708339    11.00000    0.25923    0.05726 =
         0.03059    0.00062    0.03837   -0.00097
AFIX  23
H61A  2    0.394474   -0.006262    0.725595    11.00000   -1.20000
H61B  2    0.499483    0.028564    0.731011    11.00000   -1.20000
AFIX   0
C62   1    0.420584    0.147839    0.700991    11.00000    0.18716    0.08792 =
         0.02610    0.00660    0.04545    0.05692
AFIX  23
H62A  2    0.438079    0.190521    0.732612    11.00000   -1.20000
H62B  2    0.353659    0.152466    0.695233    11.00000   -1.20000
AFIX   0
C63   1    0.546600    0.248898    0.675297    11.00000    0.08233    0.09591 =
         0.14219   -0.07634   -0.04469    0.02393
AFIX  23
H63A  2    0.549859    0.335564    0.671429    11.00000   -1.20000
H63B  2    0.557594    0.231178    0.711537    11.00000   -1.20000
AFIX   0
C64   1    0.613516    0.200702    0.651672    11.00000    0.07861    0.19344 =
         0.20216   -0.14834    0.03653   -0.08194
AFIX  23
H64A  2    0.664868    0.188069    0.677302    11.00000   -1.20000
H64B  2    0.633503    0.261193    0.628287    11.00000   -1.20000
AFIX   0
C65   1    0.621333    0.005378    0.657801    11.00000    0.03729    0.21944 =
         0.09383    0.05825    0.03188    0.04681
AFIX  23
H65A  2    0.641942    0.048084    0.688969    11.00000   -1.20000
H65B  2    0.673192   -0.042281    0.648125    11.00000   -1.20000
AFIX   0
C66   1    0.551147   -0.072981    0.668940    11.00000    0.08547    0.03519 =
         0.13539    0.01209   -0.07598    0.01833
AFIX  23
H66A  2    0.564585   -0.099928    0.703978    11.00000   -1.20000
H66B  2    0.555081   -0.143071    0.647168    11.00000   -1.20000
AFIX   0
C67   1    0.389004   -0.129059    0.647978    11.00000    0.07601    0.06450 =
         0.03319    0.01995   -0.00010   -0.00568
AFIX  23
H67A  2    0.409245   -0.205456    0.662917    11.00000   -1.20000
H67B  2    0.328468   -0.110064    0.659089    11.00000   -1.20000
AFIX   0
C68   1    0.384967   -0.135174    0.591231    11.00000    0.04300    0.03796 =
         0.03305    0.00336    0.00840    0.00830
C69   1    0.364649   -0.173350    0.500734    11.00000    0.16013    0.01679 =
         0.04293   -0.01913   -0.01991    0.01363
AFIX  43
H69   2    0.349596   -0.202449    0.467783    11.00000   -1.20000
AFIX   0
C70   1    0.404230   -0.077854    0.510140    11.00000    0.08684    0.07158 =
         0.02164   -0.02759    0.02376   -0.01249
AFIX  43
H70   2    0.421758   -0.027155    0.484376    11.00000   -1.20000
AFIX   0
C71   1    0.404444    0.313070    0.638705    11.00000    0.07604    0.03548 =
         0.04569   -0.00712    0.00715    0.00108
AFIX  23
H71A  2    0.343771    0.310782    0.651788    11.00000   -1.20000
H71B  2    0.433977    0.388324    0.649395    11.00000   -1.20000
AFIX   0
C72   1    0.394830    0.306974    0.585116    11.00000    0.05546    0.03810 =
         0.04195    0.01559    0.00655   -0.00413
C73   1    0.362205    0.338265    0.495948    11.00000    0.06882    0.05177 =
         0.04291    0.01396   -0.00824   -0.01683
AFIX  43
H73   2    0.346570    0.361636    0.462225    11.00000   -1.20000
AFIX   0
C74   1    0.402564    0.237569    0.509408    11.00000    0.06756    0.04887 =
         0.03135    0.01688   -0.01562   -0.01857
AFIX  43
H74   2    0.419471    0.182375    0.485147    11.00000   -1.20000
AFIX   0
N61   3    0.456688   -0.032272    0.663815    11.00000    0.06009    0.05691 =
         0.02722    0.00196    0.00184    0.00308
N62   3    0.459756    0.213070    0.659504    11.00000    0.07147    0.04596 =
         0.03663   -0.00672   -0.00254   -0.00061
N63   3    0.601464    0.085433    0.621665    11.00000    0.05455    0.09430 =
         0.03048   -0.02101   -0.00554   -0.00498
N64   3    0.420899   -0.050554    0.560061    11.00000    0.04866    0.03241 =
         0.02129    0.00990   -0.01952    0.00078
N65   3    0.418857    0.216393    0.559594    11.00000    0.05577    0.02765 =
         0.03141   -0.00019   -0.00680   -0.02509
S61   5    0.340294   -0.246836    0.554877    11.00000    0.09700    0.05156 =
         0.08431   -0.01205    0.00214   -0.01425
S62   5    0.341731    0.421730    0.548152    11.00000    0.08229    0.06311 =
         0.05137    0.00998   -0.01310    0.01407
CU61  7    0.458242    0.088865    0.604720    11.00000    0.05250    0.03646 =
         0.01962   -0.00665    0.00215    0.00115
MOLE    5
O1    4    0.096083    0.105920    0.085551    11.00000    0.15021    0.21705 =
         0.09101   -0.04641   -0.01952    0.14436
O2    4    0.176268   -0.054543    0.110659    11.00000    0.09553    0.06731 =
         0.56849    0.02674    0.02585    0.01454
O3    4    0.244757    0.101579    0.089915    11.00000    0.14569    0.26809 =
         0.08413   -0.02052    0.03158   -0.13194
O4    4    0.178516    0.109144    0.161491    11.00000    0.06604    0.39938 =
         0.07853   -0.01457    0.00890   -0.00256
CL1   6    0.171009    0.063166    0.114038    11.00000    0.07390    0.07530 =
         0.08649    0.00099    0.02659   -0.00235
MOLE    6
PART    1
O5A   4    0.760771    0.084097    0.017941    10.50000    0.19517
O6A   4    0.905866    0.080188    0.048750    10.50000    0.09437
O7A   4    0.803540    0.194449    0.088390    10.50000    0.10282
O8A   4    0.802431   -0.008726    0.092603    10.50000    0.14138
CL2   6    0.817652    0.087693    0.061213    11.00000    0.05740    0.09495 =
         0.08243    0.02884   -0.00389   -0.00756
PART    2
O5B   4    0.724314    0.083887    0.039984    10.50000    0.02296
O6B   4    0.862598    0.170739    0.032585    10.50000    0.09832
O7B   4    0.825999    0.108366    0.110972    10.50000    0.13202
O8B   4    0.853192   -0.023259    0.049224    10.50000    0.27415
MOLE    7
PART    0
O9    4    0.539168    0.545344    0.111885    11.00000    0.06703    0.40852 =
         0.48527   -0.04088   -0.02560   -0.00478
O10   4    0.676885    0.486756    0.134167    11.00000    0.10522    0.07166 =
         0.49021    0.09942    0.09393    0.04024
O11   4    0.651427    0.670893    0.107133    11.00000    0.26433    0.08084 =
         0.10575    0.05962    0.10748    0.07004
O12   4    0.601026    0.609142    0.179019    11.00000    0.60327    0.21853 =
         0.08725    0.07041    0.17969    0.07995
CL3   6    0.621168    0.579433    0.134667    11.00000    0.08016    0.07039 =
         0.10433    0.00114    0.05135    0.00099
MOLE    8
O13   4    0.296162    0.476714    0.213243    11.00000    0.19941    0.09307 =
         0.26399    0.03828    0.12544    0.05914
O14   4    0.336985    0.668356    0.221846    11.00000    0.17050    0.24089 =
         0.07397    0.07878   -0.08185   -0.16036
O15   4    0.185250    0.612465    0.203822    11.00000    0.07342    0.11248 =
         0.17311    0.04723    0.04372    0.00082
O16   4    0.285100    0.606581    0.146648    11.00000    0.06243    0.27743 =
         0.06739    0.00519    0.00042   -0.08341
CL4   6    0.277402    0.588967    0.197680    11.00000    0.05585    0.08454 =
         0.06428   -0.01022    0.00324   -0.01198
MOLE    9
O17   4    0.817506    0.055425    0.295327    11.00000    0.09038    0.12786 =
         0.03364   -0.03933    0.01612    0.01439
O18   4    0.701767    0.185647    0.276465    11.00000    0.15111    0.08899 =
         0.04264    0.00180    0.00608    0.01508
O19   4    0.674558   -0.016372    0.280836    11.00000    0.12926    0.10650 =
         0.09040   -0.03277    0.02571   -0.02360
O20   4    0.708763    0.101507    0.353899    11.00000    0.13237    0.16123 =
         0.02308   -0.01487    0.01876    0.08167
CL5   6    0.725072    0.079564    0.303953    11.00000    0.08438    0.08533 =
         0.02822    0.00605    0.01970    0.00052
MOLE   10
O21   4    0.320954   -0.005111    0.364929    11.00000    0.17905    0.10540 =
         0.31136   -0.05642   -0.00076   -0.06476
O22   4    0.351076    0.182062    0.391508    11.00000    0.22778    0.08107 =
         0.14394   -0.04455    0.09353   -0.01667
O23   4    0.457816    0.052274    0.390159    11.00000    0.11057    0.35972 =
         0.30262   -0.04160   -0.08791    0.07836
O24   4    0.387922    0.107247    0.318651    11.00000    0.62050    0.17202 =
         0.03567   -0.02155    0.06040   -0.03803
CL6   6    0.378928    0.087185    0.365973    11.00000    0.07694    0.05026 =
         0.04415   -0.00215   -0.02088    0.00313
MOLE   11
PART    1
O25A  4    0.790736   -0.032472    0.587761    10.70000    0.08991
O26A  4    0.883759    0.041060    0.535708    10.70000    0.10676
O27A  4    0.737150    0.105620    0.537279    10.70000    0.10743
O28A  4    0.842862    0.139093    0.606490    10.70000    0.06351
CL7A  6    0.817865    0.078080    0.563730    10.70000    0.02209
PART    2
O25B  4    0.845796    0.186764    0.522270    10.30000    0.07926
O26B  4    0.894446    0.022741    0.564223    10.30000    0.10676
O27B  4    0.742101    0.046137    0.542669    10.30000    0.10743
O28B  4    0.807876    0.163393    0.602921    10.30000    0.06351
CL7B  6    0.823261    0.105091    0.558130    10.30000    0.37366
MOLE   12
PART    0
O29   4    0.094509    0.107885    0.584852    11.00000    0.02930    0.31886 =
         0.14271   -0.07832   -0.02488    0.06722
O30   4    0.253405    0.088843    0.591093    11.00000    0.03008    0.15582 =
         0.16772   -0.06758    0.03268   -0.00221
O31   4    0.180615    0.215719    0.639668    11.00000    0.16705    0.15255 =
         0.15752   -0.09739    0.00421    0.05588
O32   4    0.171383    0.031380    0.654353    11.00000    0.20274    0.22490 =
         0.14827    0.05171   -0.02360   -0.12801
CL8   6    0.174862    0.109443    0.613087    11.00000    0.03158    0.11172 =
         0.07205   -0.02773    0.00127    0.00216
HKLF    4
 
REM  MLF36-c0 at 297 K in P2(1) (#4)
REM R1 =  0.0526 for   3913 Fo > 4sig(Fo)  and  0.1627 for all  11672 data
REM   1138 parameters refined using   1306 restraints
 
END
 
WGHT      0.0384      0.0000
REM Highest difference peak  0.408,  deepest hole -0.390,  1-sigma level  0.071
Q1    1   0.5382  0.5612  0.1586  11.00000  0.05    0.41
Q2    1   0.6807  0.6194  0.1725  11.00000  0.05    0.40
Q3    1   0.4745  0.0884  0.3468  11.00000  0.05    0.39
Q4    1   0.8267  0.1116  0.5454  11.00000  0.05    0.37
Q5    1   0.8027  0.1843  0.1102  11.00000  0.05    0.35
Q6    1   0.7986 -0.0056  0.6108  11.00000  0.05    0.34
Q7    1   0.6375  0.0730  0.5915  11.00000  0.05    0.34
Q8    1   0.3431  0.1777  0.3259  11.00000  0.05    0.32
Q9    1   0.8569  0.5701  0.0904  11.00000  0.05    0.31
Q10   1   0.3225  0.0602  0.3257  11.00000  0.05    0.31
Q11   1   0.6401  0.0980  0.0916  11.00000  0.05    0.30
Q12   1   0.6863  0.0797  0.1332  11.00000  0.05    0.30
Q13   1   0.8317  0.0081  0.5128  11.00000  0.05    0.30
Q14   1   0.6633  0.5011  0.1763  11.00000  0.05    0.30
Q15   1   0.8033 -0.0847  0.5763  11.00000  0.05    0.29
Q16   1   0.7167  0.0139  0.0504  11.00000  0.05    0.29
Q17   1   0.6819  0.0886  0.6270  11.00000  0.05    0.29
Q18   1   0.2424 -0.0007  0.1028  11.00000  0.05    0.29
Q19   1   0.3437  0.0903  0.4113  11.00000  0.05    0.29
Q20   1   0.8037  0.2538  0.0757  11.00000  0.05    0.29
Q21   1   0.8033  0.2440  0.5801  11.00000  0.05    0.29
Q22   1   0.8280  0.2439  0.0700  11.00000  0.05    0.29
Q23   1   0.9004  0.0206  0.0386  11.00000  0.05    0.29
Q24   1   0.3153  0.0813  0.1779  11.00000  0.05    0.28
Q25   1   0.8256  0.0423  0.1161  11.00000  0.05    0.28
;
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_common            tacnthiazCu
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mlf22-a
_database_code_depnum_ccdc_archive 'CCDC 1439478'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_date             2014-05-22T15:15:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
;
        C14 H21 Cl O4 N5 S2 Zn +, (Cl O4 -)
;
_chemical_formula_sum            'C14 H21 Cl2 N5 O8 S2 Zn'
_chemical_formula_weight         587.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
_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                   9.1890(3)
_cell_length_b                   10.7795(3)
_cell_length_c                   22.5102(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.131(3)
_cell_angle_gamma                90
_cell_volume                     2226.37(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8131
_cell_measurement_theta_min      2.9093
_cell_measurement_theta_max      31.5671

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'planar with irregular facets'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.8206

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      297(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_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0161994262
_diffrn_orient_matrix_ub_12      -0.0254943099
_diffrn_orient_matrix_ub_13      0.0286739448
_diffrn_orient_matrix_ub_21      -0.0697140199
_diffrn_orient_matrix_ub_22      0.0183523359
_diffrn_orient_matrix_ub_23      0.0088675946
_diffrn_orient_matrix_ub_31      -0.0292716084
_diffrn_orient_matrix_ub_32      -0.0578088777
_diffrn_orient_matrix_ub_33      -0.0098501828
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_number            16726
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4549
_reflns_number_gt                3567
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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 > 2σ(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)+(0.0950P)²+0.2893P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.136
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 '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'
Zn Zn 0.2839 1.4301 '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
C1 C 0.8629(4) 0.3684(4) 0.10869(19) 0.0481(9) Uani 1 1 d . . .
H1A H 0.9377 0.4316 0.1072 0.058 Uiso 1 1 calc R . .
H1B H 0.807 0.3692 0.0709 0.058 Uiso 1 1 calc R . .
C2 C 0.9346(4) 0.2435(3) 0.11713(18) 0.0418(9) Uani 1 1 d . . .
H2A H 0.9859 0.2227 0.0819 0.05 Uiso 1 1 calc R . .
H2B H 1.0056 0.2472 0.1506 0.05 Uiso 1 1 calc R . .
C3 C 0.8696(4) 0.0647(4) 0.17973(16) 0.0417(8) Uani 1 1 d . . .
H3A H 0.9679 0.0347 0.1753 0.05 Uiso 1 1 calc R . .
H3B H 0.8054 -0.0066 0.1799 0.05 Uiso 1 1 calc R . .
C4 C 0.8640(4) 0.1326(4) 0.23898(16) 0.0475(9) Uani 1 1 d . . .
H4A H 0.8663 0.0725 0.2711 0.057 Uiso 1 1 calc R . .
H4B H 0.9492 0.1853 0.2447 0.057 Uiso 1 1 calc R . .
C5 C 0.7614(5) 0.3383(5) 0.26215(19) 0.0605(12) Uani 1 1 d . . .
H5A H 0.8204 0.3352 0.2992 0.073 Uiso 1 1 calc R . .
H5B H 0.6707 0.3799 0.2698 0.073 Uiso 1 1 calc R . .
C6 C 0.8408(4) 0.4109(4) 0.2167(2) 0.0551(11) Uani 1 1 d . . .
H6A H 0.8449 0.4977 0.2282 0.066 Uiso 1 1 calc R . .
H6B H 0.9399 0.3806 0.2155 0.066 Uiso 1 1 calc R . .
C7 C 0.6731(5) 0.5065(4) 0.1418(2) 0.0585(11) Uani 1 1 d . . .
H7A H 0.7263 0.5655 0.1187 0.07 Uiso 1 1 calc R . .
H7B H 0.6465 0.5473 0.1781 0.07 Uiso 1 1 calc R . .
C8 C 0.5379(4) 0.4657(3) 0.10668(18) 0.0441(9) Uani 1 1 d . . .
C9 C 0.3045(5) 0.4425(4) 0.0543(2) 0.0586(11) Uani 1 1 d . . .
H9 H 0.2145 0.4487 0.0335 0.07 Uiso 1 1 calc R . .
C10 C 0.3664(4) 0.3364(3) 0.07311(17) 0.0418(8) Uani 1 1 d . . .
H10 H 0.3229 0.2593 0.0665 0.05 Uiso 1 1 calc R . .
C11 C 0.7879(4) 0.0693(3) 0.07565(16) 0.0391(8) Uani 1 1 d . . .
H11A H 0.8598 0.0043 0.0719 0.047 Uiso 1 1 calc R . .
H11B H 0.7863 0.1201 0.04 0.047 Uiso 1 1 calc R . .
C12 C 0.6413(4) 0.0137(3) 0.08276(14) 0.0341(7) Uani 1 1 d . . .
C13 C 0.4145(4) -0.1002(3) 0.07996(18) 0.0463(9) Uani 1 1 d . . .
H13 H 0.3348 -0.1528 0.074 0.056 Uiso 1 1 calc R . .
C14 C 0.4159(4) 0.0049(3) 0.11351(16) 0.0405(8) Uani 1 1 d . . .
H14 H 0.3361 0.0317 0.1337 0.049 Uiso 1 1 calc R . .
N1 N 0.7657(3) 0.3990(3) 0.15658(15) 0.0448(8) Uani 1 1 d . . .
N2 N 0.8258(3) 0.1453(3) 0.12802(12) 0.0337(6) Uani 1 1 d . . .
N3 N 0.7295(4) 0.2099(3) 0.24124(14) 0.0474(8) Uani 1 1 d . . .
N4 N 0.4994(3) 0.3505(3) 0.10303(13) 0.0370(6) Uani 1 1 d . . .
N5 N 0.5454(3) 0.0676(2) 0.11478(12) 0.0342(6) Uani 1 1 d . . .
S1 S 0.41440(14) 0.56519(10) 0.07399(7) 0.0693(4) Uani 1 1 d . . .
S2 S 0.57847(12) -0.12137(9) 0.05071(5) 0.0480(3) Uani 1 1 d . . .
Zn1 Zn 0.62470(4) 0.22870(4) 0.156750(17) 0.03226(15) Uani 1 1 d . . .
H3N H 0.661(4) 0.170(4) 0.2732(16) 0.039 Uiso 1 1 d . . .
O1 O 0.4093(4) 0.2100(3) 0.21216(17) 0.0744(10) Uani 1 1 d . . .
O2 O 0.1941(4) 0.2875(5) 0.2417(3) 0.146(3) Uani 1 1 d . . .
O3 O 0.3890(7) 0.2839(4) 0.30518(19) 0.128(2) Uani 1 1 d . . .
O4 O 0.3869(5) 0.4214(3) 0.22964(18) 0.0904(12) Uani 1 1 d . . .
Cl1 Cl 0.33929(10) 0.30109(9) 0.24559(4) 0.0458(2) Uani 1 1 d . . .
O5 O 0.1365(5) 0.7041(4) 0.03175(18) 0.0939(13) Uani 1 1 d . . .
O6 O 0.0196(9) 0.6649(7) 0.1173(3) 0.190(3) Uani 1 1 d . . .
O7 O 0.0614(5) 0.8570(4) 0.0912(2) 0.1223(18) Uani 1 1 d . . .
O8 O -0.1052(6) 0.7586(8) 0.0320(4) 0.221(5) Uani 1 1 d . . .
Cl2 Cl 0.01783(12) 0.73984(11) 0.06608(6) 0.0588(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.475(5) . ?
C1 C2 1.507(5) . ?
C2 N2 1.486(4) . ?
C3 N2 1.490(4) . ?
C3 C4 1.524(5) . ?
C4 N3 1.494(5) . ?
C5 N3 1.486(6) . ?
C5 C6 1.508(7) . ?
C6 N1 1.491(5) . ?
C7 N1 1.466(5) . ?
C7 C8 1.501(5) . ?
C8 N4 1.293(4) . ?
C8 S1 1.699(4) . ?
C9 C10 1.336(5) . ?
C9 S1 1.708(4) . ?
C10 N4 1.372(4) . ?
C11 N2 1.462(4) . ?
C11 C12 1.492(5) . ?
C12 N5 1.305(4) . ?
C12 S2 1.711(3) . ?
C13 C14 1.361(5) . ?
C13 S2 1.693(4) . ?
C14 N5 1.367(4) . ?
N1 Zn1 2.246(3) . ?
N2 Zn1 2.185(3) . ?
N3 Zn1 2.094(3) . ?
N4 Zn1 2.088(3) . ?
N5 Zn1 2.089(3) . ?
Zn1 O1 2.405(3) . ?
O1 Cl1 1.413(3) . ?
O2 Cl1 1.340(4) . ?
O3 Cl1 1.405(4) . ?
O4 Cl1 1.421(4) . ?
O5 Cl2 1.424(4) . ?
O6 Cl2 1.406(6) . ?
O7 Cl2 1.432(4) . ?
O8 Cl2 1.347(6) . ?

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 C1 C2 112.7(3) . . ?
N2 C2 C1 111.3(3) . . ?
N2 C3 C4 112.5(3) . . ?
N3 C4 C3 111.4(3) . . ?
N3 C5 C6 111.3(3) . . ?
N1 C6 C5 110.7(3) . . ?
N1 C7 C8 109.9(3) . . ?
N4 C8 C7 122.0(3) . . ?
N4 C8 S1 113.9(3) . . ?
C7 C8 S1 123.9(3) . . ?
C10 C9 S1 110.2(3) . . ?
C9 C10 N4 114.4(3) . . ?
N2 C11 C12 108.4(3) . . ?
N5 C12 C11 121.4(3) . . ?
N5 C12 S2 112.9(3) . . ?
C11 C12 S2 125.6(3) . . ?
C14 C13 S2 110.3(3) . . ?
C13 C14 N5 113.9(3) . . ?
C7 N1 C1 112.2(3) . . ?
C7 N1 C6 111.8(3) . . ?
C1 N1 C6 114.5(3) . . ?
C7 N1 Zn1 108.6(2) . . ?
C1 N1 Zn1 101.0(2) . . ?
C6 N1 Zn1 107.9(2) . . ?
C11 N2 C2 113.5(3) . . ?
C11 N2 C3 110.2(3) . . ?
C2 N2 C3 112.9(3) . . ?
C11 N2 Zn1 107.5(2) . . ?
C2 N2 Zn1 110.1(2) . . ?
C3 N2 Zn1 101.8(2) . . ?
C5 N3 C4 112.4(3) . . ?
C5 N3 Zn1 105.7(3) . . ?
C4 N3 Zn1 111.3(2) . . ?
C8 N4 C10 111.8(3) . . ?
C8 N4 Zn1 115.3(2) . . ?
C10 N4 Zn1 131.5(2) . . ?
C12 N5 C14 112.4(3) . . ?
C12 N5 Zn1 113.0(2) . . ?
C14 N5 Zn1 134.6(2) . . ?
C8 S1 C9 89.73(19) . . ?
C13 S2 C12 90.46(17) . . ?
N4 Zn1 N5 95.35(11) . . ?
N4 Zn1 N3 143.00(12) . . ?
N5 Zn1 N3 117.50(12) . . ?
N4 Zn1 N2 122.40(11) . . ?
N5 Zn1 N2 78.68(11) . . ?
N3 Zn1 N2 82.78(12) . . ?
N4 Zn1 N1 77.58(11) . . ?
N5 Zn1 N1 149.92(12) . . ?
N3 Zn1 N1 81.03(13) . . ?
N2 Zn1 N1 80.71(11) . . ?
N4 Zn1 O1 84.84(13) . . ?
N5 Zn1 O1 83.58(12) . . ?
N3 Zn1 O1 82.62(14) . . ?
N2 Zn1 O1 148.48(11) . . ?
N1 Zn1 O1 124.08(11) . . ?
Cl1 O1 Zn1 129.0(2) . . ?
O2 Cl1 O3 108.6(4) . . ?
O2 Cl1 O1 111.7(3) . . ?
O3 Cl1 O1 106.4(3) . . ?
O2 Cl1 O4 113.7(3) . . ?
O3 Cl1 O4 105.8(3) . . ?
O1 Cl1 O4 110.1(2) . . ?
O8 Cl2 O6 121.7(6) . . ?
O8 Cl2 O5 112.0(4) . . ?
O6 Cl2 O5 108.3(4) . . ?
O8 Cl2 O7 107.5(4) . . ?
O6 Cl2 O7 101.1(4) . . ?
O5 Cl2 O7 104.3(3) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL MLF22-a at 297 K in P2(1)/c (#14 in standard setting)
CELL  0.71073   9.1890  10.7795  22.5102   90.000   93.131   90.000
ZERR     4.00   0.0003   0.0003   0.0007    0.000    0.003    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    S    CL   ZN
UNIT  56   84   20   32   8    8    4
MERG   2
SHEL  13 0.8
FMAP   2
PLAN   25
SIZE     0.13   0.32   0.40
ACTA
L.S.   4
TEMP    24.00
WGHT    0.095000    0.289300
FVAR       0.93202
MOLE    1
C1    1    0.862888    0.368372    0.108685    11.00000    0.04216    0.04023 =
         0.06276    0.00439    0.01076   -0.00740
AFIX  23
H1A   2    0.937689    0.431624    0.107219    11.00000   -1.20000
H1B   2    0.806963    0.369222    0.070872    11.00000   -1.20000
AFIX   0
C2    1    0.934645    0.243468    0.117131    11.00000    0.02978    0.04605 =
         0.05042   -0.00390    0.00891   -0.00399
AFIX  23
H2A   2    0.985882    0.222714    0.081915    11.00000   -1.20000
H2B   2    1.005594    0.247233    0.150609    11.00000   -1.20000
AFIX   0
C3    1    0.869627    0.064738    0.179733    11.00000    0.03474    0.04562 =
         0.04412    0.00749   -0.00285    0.00637
AFIX  23
H3A   2    0.967928    0.034686    0.175267    11.00000   -1.20000
H3B   2    0.805354   -0.006628    0.179923    11.00000   -1.20000
AFIX   0
C4    1    0.864033    0.132577    0.238977    11.00000    0.03736    0.06443 =
         0.03984    0.00386   -0.00685   -0.00066
AFIX  23
H4A   2    0.866321    0.072490    0.271091    11.00000   -1.20000
H4B   2    0.949161    0.185346    0.244663    11.00000   -1.20000
AFIX   0
C5    1    0.761370    0.338250    0.262147    11.00000    0.04565    0.08426 =
         0.05080   -0.02964   -0.00332   -0.00228
AFIX  23
H5A   2    0.820441    0.335179    0.299171    11.00000   -1.20000
H5B   2    0.670732    0.379937    0.269795    11.00000   -1.20000
AFIX   0
C6    1    0.840782    0.410948    0.216714    11.00000    0.03636    0.05532 =
         0.07258   -0.02872   -0.00761   -0.00422
AFIX  23
H6A   2    0.844865    0.497684    0.228158    11.00000   -1.20000
H6B   2    0.939935    0.380564    0.215488    11.00000   -1.20000
AFIX   0
C7    1    0.673094    0.506544    0.141807    11.00000    0.04818    0.03151 =
         0.09464   -0.01364   -0.00601   -0.00012
AFIX  23
H7A   2    0.726314    0.565509    0.118725    11.00000   -1.20000
H7B   2    0.646511    0.547263    0.178082    11.00000   -1.20000
AFIX   0
C8    1    0.537915    0.465741    0.106684    11.00000    0.04101    0.03010 =
         0.06119   -0.00341    0.00198    0.00286
C9    1    0.304451    0.442482    0.054324    11.00000    0.04767    0.05267 =
         0.07369    0.00501   -0.01352    0.00590
AFIX  43
H9    2    0.214468    0.448653    0.033531    11.00000   -1.20000
AFIX   0
C10   1    0.366354    0.336370    0.073114    11.00000    0.03873    0.03765 =
         0.04844   -0.00201   -0.00406    0.00156
AFIX  43
H10   2    0.322865    0.259344    0.066474    11.00000   -1.20000
AFIX   0
C11   1    0.787898    0.069298    0.075647    11.00000    0.03937    0.03573 =
         0.04281   -0.00449    0.00731    0.00184
AFIX  23
H11A  2    0.859771    0.004272    0.071862    11.00000   -1.20000
H11B  2    0.786255    0.120088    0.040046    11.00000   -1.20000
AFIX   0
C12   1    0.641260    0.013653    0.082756    11.00000    0.03862    0.02817 =
         0.03527   -0.00067   -0.00067    0.00160
C13   1    0.414487   -0.100179    0.079956    11.00000    0.04739    0.03219 =
         0.05864    0.00053   -0.00457   -0.00863
AFIX  43
H13   2    0.334824   -0.152790    0.073962    11.00000   -1.20000
AFIX   0
C14   1    0.415921    0.004916    0.113509    11.00000    0.03374    0.03669 =
         0.05107    0.00135    0.00117   -0.00592
AFIX  43
H14   2    0.336087    0.031657    0.133729    11.00000   -1.20000
AFIX   0
N1    3    0.765665    0.398962    0.156584    11.00000    0.03405    0.03577 =
         0.06394   -0.00930   -0.00249   -0.00236
N2    3    0.825819    0.145280    0.128015    11.00000    0.02932    0.03639 =
         0.03553   -0.00147    0.00353   -0.00030
N3    3    0.729531    0.209854    0.241239    11.00000    0.04074    0.06637 =
         0.03512   -0.00935    0.00277   -0.00403
N4    3    0.499447    0.350514    0.103025    11.00000    0.03558    0.02881 =
         0.04633   -0.00202   -0.00088    0.00277
N5    3    0.545389    0.067568    0.114777    11.00000    0.03750    0.02590 =
         0.03915   -0.00117    0.00237   -0.00098
S1    5    0.414397    0.565189    0.073993    11.00000    0.05875    0.03331 =
         0.11424    0.01234   -0.01016    0.00809
S2    5    0.578474   -0.121374    0.050710    11.00000    0.05937    0.03283 =
         0.05160   -0.01278    0.00068   -0.00261
ZN1   7    0.624701    0.228704    0.156750    11.00000    0.02809    0.02932 =
         0.03904   -0.00605   -0.00122    0.00036
H3N   2    0.660783    0.169642    0.273171    11.00000   -1.20000
MOLE    2
O1    4    0.409339    0.209977    0.212164    11.00000    0.07232    0.05587 =
         0.09901   -0.01142    0.04067    0.00780
O2    4    0.194099    0.287520    0.241654    11.00000    0.04193    0.14037 =
         0.25603   -0.08200    0.00296   -0.00410
O3    4    0.389006    0.283939    0.305180    11.00000    0.22651    0.09687 =
         0.05649    0.00572   -0.02332   -0.03006
O4    4    0.386920    0.421435    0.229637    11.00000    0.11416    0.04944 =
         0.11139    0.00267    0.04191    0.00660
CL1   6    0.339291    0.301085    0.245588    11.00000    0.04017    0.05042 =
         0.04747   -0.00845    0.00894    0.00191
MOLE    3
O5    4    0.136495    0.704145    0.031745    11.00000    0.08917    0.10987 =
         0.08409    0.00175    0.01706    0.04083
O6    4    0.019550    0.664881    0.117251    11.00000    0.28331    0.18505 =
         0.10832    0.03848    0.06044   -0.07474
O7    4    0.061386    0.857047    0.091208    11.00000    0.09904    0.09075 =
         0.17327   -0.04281   -0.02746    0.01704
O8    4   -0.105150    0.758594    0.031955    11.00000    0.07332    0.34319 =
         0.23957   -0.18541   -0.06134    0.05334
CL2   6    0.017827    0.739838    0.066083    11.00000    0.04942    0.05705 =
         0.07105   -0.00494    0.01248   -0.00097
HKLF    4
 
REM  MLF22-a at 297 K in P2(1)/c (#14 in standard setting)
REM R1 =  0.0476 for   3567 Fo > 4sig(Fo)  and  0.0605 for all   4549 data
REM    292 parameters refined using      0 restraints
 
END
 
WGHT      0.0963      0.0000
REM Highest difference peak  0.928,  deepest hole -0.508,  1-sigma level  0.099
Q1    1  -0.0199  0.6079  0.0312  11.00000  0.05    0.93
Q2    1  -0.0558  0.6366  0.0668  11.00000  0.05    0.89
Q3    1   0.2647  0.2735  0.2955  11.00000  0.05    0.87
Q4    1   0.0233  0.8539  0.0426  11.00000  0.05    0.65
Q5    1  -0.0615  0.8244  0.0189  11.00000  0.05    0.61
Q6    1   0.2360  0.3485  0.1961  11.00000  0.05    0.58
Q7    1  -0.1293  0.7527  0.0688  11.00000  0.05    0.54
Q8    1  -0.1495  0.7558  0.0505  11.00000  0.05    0.51
Q9    1   0.4230  0.2539  0.3004  11.00000  0.05    0.51
Q10   1  -0.0281  0.7797  0.1127  11.00000  0.05    0.47
Q11   1   0.1139  0.8013  0.0561  11.00000  0.05    0.45
Q12   1   0.4903 -0.1061  0.0612  11.00000  0.05    0.45
Q13   1   0.6069  0.2890  0.1470  11.00000  0.05    0.44
Q14   1   0.3960  0.5624  0.0881  11.00000  0.05    0.44
Q15   1   0.7104  0.2217  0.1419  11.00000  0.05    0.43
Q16   1   0.0512  0.7600  0.0640  11.00000  0.05    0.43
Q17   1   0.2973  0.2458  0.2287  11.00000  0.05    0.40
Q18   1   0.7371  0.1805  0.1436  11.00000  0.05    0.39
Q19   1   0.5473  0.1166  0.1200  11.00000  0.05    0.38
Q20   1   0.7109  0.2062  0.2135  11.00000  0.05    0.36
Q21   1   0.7650  0.3804  0.1710  11.00000  0.05    0.36
Q22   1   0.5468  0.2351  0.1694  11.00000  0.05    0.35
Q23   1   0.3889 -0.0653  0.0844  11.00000  0.05    0.35
Q24   1   0.1808  0.2160  0.2379  11.00000  0.05    0.34
Q25   1   0.7276  0.1810  0.2260  11.00000  0.05    0.33
;

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mlf36-c0
_database_code_depnum_ccdc_archive 'CCDC 1439479'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_date             2014-05-30T12:20:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
;
        C14 H18 N5 Cu 2+, (Cl O4 1-)2
;
_chemical_formula_sum            'C14 H21 Cl2 Cu N5 O8 S2'
_chemical_formula_weight         585.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
_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                   14.7846(14)
_cell_length_b                   11.3421(11)
_cell_length_c                   26.747(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.783(9)
_cell_angle_gamma                90
_cell_volume                     4469.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      18.82

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            'dark blue'
_exptl_crystal_description       'truncated triangular prism'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_T_max  0.8681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      297(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_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0441095677
_diffrn_orient_matrix_ub_12      -0.007068856
_diffrn_orient_matrix_ub_13      0.0122234177
_diffrn_orient_matrix_ub_21      0.0192896263
_diffrn_orient_matrix_ub_22      0.0145899059
_diffrn_orient_matrix_ub_23      -0.0226148596
_diffrn_orient_matrix_ub_31      0.000521028
_diffrn_orient_matrix_ub_32      0.0603786734
_diffrn_orient_matrix_ub_33      0.0069041282
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_unetI/netI     0.1601
_diffrn_reflns_number            33804
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             9127
_reflns_number_gt                3183
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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 > 2σ(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)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9127
_refine_ls_number_parameters     546
_refine_ls_number_restraints     1330
_refine_ls_R_factor_all          0.213
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.095

#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 '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
C1A C 0.0891(18) 0.3135(17) 0.0513(9) 0.070(9) Uiso 0.5 1 d PDU A 1
H1A1 H 0.0875 0.3608 0.021 0.083 Uiso 0.5 1 calc PR A 1
H1A2 H 0.1522 0.3037 0.0637 0.083 Uiso 0.5 1 calc PR A 1
C2A C 0.0491(18) 0.1946(15) 0.0384(6) 0.064(8) Uiso 0.5 1 d PDU A 1
H2A1 H -0.0112 0.2022 0.0215 0.077 Uiso 0.5 1 calc PR A 1
H2A2 H 0.0871 0.1512 0.017 0.077 Uiso 0.5 1 calc PR A 1
C3A C -0.0513(10) 0.0811(16) 0.0860(10) 0.049(7) Uiso 0.5 1 d PDU A 1
H3A1 H -0.0607 0.0324 0.0561 0.059 Uiso 0.5 1 calc PR A 1
H3A2 H -0.054 0.0297 0.1148 0.059 Uiso 0.5 1 calc PR A 1
C4A C -0.1276(13) 0.1667(19) 0.0858(8) 0.073(8) Uiso 0.5 1 d PDU A 1
H4A1 H -0.1349 0.2085 0.0541 0.088 Uiso 0.5 1 calc PR A 1
H4A2 H -0.1839 0.1263 0.091 0.088 Uiso 0.5 1 calc PR A 1
C5A C -0.1129(14) 0.3789(14) 0.1079(8) 0.047(6) Uiso 0.5 1 d PDU A 1
H5A1 H -0.175 0.3914 0.0942 0.056 Uiso 0.5 1 calc PR A 1
H5A2 H -0.1019 0.4312 0.1365 0.056 Uiso 0.5 1 calc PR A 1
C6A C -0.0506(11) 0.413(2) 0.0690(8) 0.070(9) Uiso 0.5 1 d PDU A 1
H6A1 H -0.0657 0.3705 0.0379 0.084 Uiso 0.5 1 calc PR A 1
H6A2 H -0.054 0.497 0.0623 0.084 Uiso 0.5 1 calc PR A 1
C1B C 0.049(2) 0.3247(16) 0.0420(7) 0.071(9) Uiso 0.5 1 d PDU A 2
H1B1 H 0.0852 0.3752 0.022 0.085 Uiso 0.5 1 calc PR A 2
H1B2 H -0.0098 0.3141 0.024 0.085 Uiso 0.5 1 calc PR A 2
C2B C 0.0953(15) 0.2073(15) 0.0496(8) 0.052(7) Uiso 0.5 1 d PDU A 2
H2B1 H 0.1582 0.2186 0.0621 0.063 Uiso 0.5 1 calc PR A 2
H2B2 H 0.0941 0.1654 0.018 0.063 Uiso 0.5 1 calc PR A 2
C3B C -0.0436(11) 0.098(2) 0.0661(8) 0.061(9) Uiso 0.5 1 d PDU A 2
H3B1 H -0.0432 0.0145 0.058 0.073 Uiso 0.5 1 calc PR A 2
H3B2 H -0.0611 0.1418 0.0357 0.073 Uiso 0.5 1 calc PR A 2
C4B C -0.1078(16) 0.1214(15) 0.1046(8) 0.062(7) Uiso 0.5 1 d PDU A 2
H4B1 H -0.0961 0.0654 0.1317 0.074 Uiso 0.5 1 calc PR A 2
H4B2 H -0.169 0.1072 0.0898 0.074 Uiso 0.5 1 calc PR A 2
C5B C -0.1317(13) 0.3341(18) 0.0879(8) 0.071(8) Uiso 0.5 1 d PDU A 2
H5B1 H -0.1905 0.3673 0.0933 0.086 Uiso 0.5 1 calc PR A 2
H5B2 H -0.1349 0.2976 0.055 0.086 Uiso 0.5 1 calc PR A 2
C6B C -0.0597(9) 0.4268(15) 0.0925(9) 0.042(6) Uiso 0.5 1 d PDU A 2
H6B1 H -0.0641 0.4687 0.1238 0.05 Uiso 0.5 1 calc PR A 2
H6B2 H -0.0717 0.4831 0.0654 0.05 Uiso 0.5 1 calc PR A 2
C7 C 0.1004(8) 0.4750(9) 0.1098(4) 0.057(3) Uani 1 1 d U A .
H7A H 0.0773 0.5503 0.0972 0.069 Uiso 1 1 calc R . .
H7B H 0.1599 0.4631 0.0979 0.069 Uiso 1 1 calc R . .
C8 C 0.1076(7) 0.4757(8) 0.1652(4) 0.046(3) Uani 1 1 d U A .
C9 C 0.1391(7) 0.5027(9) 0.2530(4) 0.060(3) Uani 1 1 d U A .
H9 H 0.1562 0.5261 0.2858 0.072 Uiso 1 1 calc R . .
C10 C 0.0985(7) 0.4025(9) 0.2412(4) 0.051(3) Uani 1 1 d U A .
H10 H 0.0831 0.348 0.265 0.062 Uiso 1 1 calc R . .
C11 C 0.1096(8) 0.0405(9) 0.1039(4) 0.060(3) Uani 1 1 d U A .
H11A H 0.1697 0.0587 0.0941 0.072 Uiso 1 1 calc R . .
H11B H 0.0901 -0.0336 0.0884 0.072 Uiso 1 1 calc R . .
C12 C 0.1115(7) 0.0308(9) 0.1597(4) 0.047(3) Uani 1 1 d U A .
C13 C 0.1357(8) -0.0124(9) 0.2491(4) 0.063(3) Uani 1 1 d U A .
H13 H 0.1501 -0.0404 0.2815 0.076 Uiso 1 1 calc R . .
C14 C 0.0925(7) 0.0898(9) 0.2371(4) 0.046(3) Uani 1 1 d U A .
H14 H 0.0727 0.1403 0.2614 0.056 Uiso 1 1 calc R . .
N1 N 0.0391(6) 0.3802(6) 0.0910(3) 0.047(2) Uani 1 1 d DU . .
N2 N 0.0458(6) 0.1351(7) 0.0875(3) 0.049(2) Uani 1 1 d DU . .
N3 N -0.1035(5) 0.2485(8) 0.1270(3) 0.062(2) Uani 1 1 d DU . .
H3 H -0.1348 0.2347 0.1543 0.075 Uiso 1 1 calc R A 1
N4 N 0.0806(5) 0.3854(6) 0.1904(3) 0.042(2) Uani 1 1 d U . .
N5 N 0.0795(5) 0.1146(7) 0.1865(3) 0.040(2) Uani 1 1 d U . .
S1 S 0.1571(2) 0.5849(3) 0.20136(12) 0.0691(10) Uani 1 1 d U . .
S2 S 0.1596(2) -0.0821(3) 0.19495(13) 0.0751(11) Uani 1 1 d U . .
Cu1 Cu 0.04140(7) 0.25327(10) 0.14512(4) 0.0360(3) Uani 1 1 d U A .
C21A C 0.5854(9) 0.2627(12) 0.3336(7) 0.048(5) Uiso 0.7 1 d PDU B 1
H21A H 0.6271 0.2924 0.3104 0.057 Uiso 0.7 1 calc PR B 1
H21B H 0.6205 0.2428 0.3647 0.057 Uiso 0.7 1 calc PR B 1
C22A C 0.5399(10) 0.1519(12) 0.3117(6) 0.062(5) Uiso 0.7 1 d PDU B 1
H22A H 0.5141 0.1662 0.2777 0.075 Uiso 0.7 1 calc PR B 1
H22B H 0.5836 0.0882 0.3111 0.075 Uiso 0.7 1 calc PR B 1
C23A C 0.3801(10) 0.0846(13) 0.3126(6) 0.070(5) Uiso 0.7 1 d PDU B 1
H23A H 0.3935 0.0213 0.29 0.084 Uiso 0.7 1 calc PR B 1
H23B H 0.3359 0.0559 0.3346 0.084 Uiso 0.7 1 calc PR B 1
C24A C 0.3415(14) 0.1879(14) 0.2830(7) 0.074(9) Uiso 0.7 1 d PDU B 1
H24A H 0.3797 0.206 0.2562 0.089 Uiso 0.7 1 calc PR B 1
H24B H 0.2814 0.1684 0.2679 0.089 Uiso 0.7 1 calc PR B 1
C25A C 0.3689(10) 0.4060(14) 0.2970(8) 0.086(8) Uiso 0.7 1 d PDU B 1
H25A H 0.3536 0.4696 0.319 0.103 Uiso 0.7 1 calc PR B 1
H25B H 0.34 0.4215 0.2638 0.103 Uiso 0.7 1 calc PR B 1
C26A C 0.4704(9) 0.3992(16) 0.2952(6) 0.062(6) Uiso 0.7 1 d PDU B 1
H26A H 0.4843 0.3447 0.2689 0.075 Uiso 0.7 1 calc PR B 1
H26B H 0.4932 0.4762 0.2867 0.075 Uiso 0.7 1 calc PR B 1
C21B C 0.581(2) 0.282(2) 0.3186(16) 0.069(19) Uiso 0.3 1 d PDU B 2
H21C H 0.6428 0.3083 0.325 0.083 Uiso 0.3 1 calc PR B 2
H21D H 0.5648 0.2803 0.2827 0.083 Uiso 0.3 1 calc PR B 2
C22B C 0.5683(12) 0.162(2) 0.3411(13) 0.047(10) Uiso 0.3 1 d PDU B 2
H22C H 0.5987 0.161 0.3747 0.057 Uiso 0.3 1 calc PR B 2
H22D H 0.5985 0.1042 0.3214 0.057 Uiso 0.3 1 calc PR B 2
C23B C 0.430(2) 0.123(3) 0.2913(8) 0.073(12) Uiso 0.3 1 d PDU B 2
H23C H 0.4289 0.0445 0.2768 0.088 Uiso 0.3 1 calc PR B 2
H23D H 0.4641 0.1749 0.2712 0.088 Uiso 0.3 1 calc PR B 2
C24B C 0.335(2) 0.169(2) 0.2943(18) 0.08(2) Uiso 0.3 1 d PDU B 2
H24C H 0.3019 0.1164 0.3153 0.096 Uiso 0.3 1 calc PR B 2
H24D H 0.3029 0.1694 0.2611 0.096 Uiso 0.3 1 calc PR B 2
C25B C 0.386(2) 0.371(3) 0.2819(10) 0.054(12) Uiso 0.3 1 d PDU B 2
H25C H 0.4093 0.3234 0.2559 0.065 Uiso 0.3 1 calc PR B 2
H25D H 0.3423 0.4263 0.2656 0.065 Uiso 0.3 1 calc PR B 2
C26B C 0.4628(18) 0.440(2) 0.3085(12) 0.051(12) Uiso 0.3 1 d PDU B 2
H26C H 0.5009 0.4727 0.2841 0.062 Uiso 0.3 1 calc PR B 2
H26D H 0.4388 0.505 0.327 0.062 Uiso 0.3 1 calc PR B 2
C27 C 0.5588(8) 0.4460(9) 0.3792(4) 0.067(3) Uani 1 1 d U B .
H27A H 0.5815 0.5127 0.3613 0.08 Uiso 1 1 calc R . .
H27B H 0.6092 0.4108 0.3995 0.08 Uiso 1 1 calc R . .
C28 C 0.4866(8) 0.4854(9) 0.4118(4) 0.054(3) Uani 1 1 d U B .
C29 C 0.3849(9) 0.5778(10) 0.4634(5) 0.080(4) Uani 1 1 d U B .
H29 H 0.3533 0.6251 0.4843 0.096 Uiso 1 1 calc R . .
C30 C 0.3581(8) 0.4668(10) 0.4489(4) 0.066(3) Uani 1 1 d U B .
H30 H 0.3055 0.4303 0.4578 0.079 Uiso 1 1 calc R . .
C31 C 0.4824(8) 0.0240(9) 0.3803(4) 0.061(3) Uani 1 1 d U B .
H31A H 0.546 0.0206 0.3925 0.073 Uiso 1 1 calc R . .
H31B H 0.4666 -0.05 0.3636 0.073 Uiso 1 1 calc R . .
C32 C 0.4266(7) 0.0402(9) 0.4227(4) 0.047(3) Uani 1 1 d U B .
C33 C 0.3443(8) 0.0363(10) 0.4954(4) 0.067(3) Uani 1 1 d U B .
H33 H 0.3143 0.0197 0.5238 0.081 Uiso 1 1 calc R . .
C34 C 0.3518(7) 0.1450(10) 0.4762(4) 0.059(3) Uani 1 1 d U B .
H34 H 0.3275 0.212 0.49 0.07 Uiso 1 1 calc R . .
N6 N 0.5179(5) 0.3597(7) 0.3439(3) 0.048(2) Uani 1 1 d DU . .
N7 N 0.4681(5) 0.1213(7) 0.3444(3) 0.050(2) Uani 1 1 d DU . .
N8 N 0.3361(6) 0.2919(8) 0.3160(3) 0.067(3) Uani 1 1 d DU . .
H8 H 0.2783 0.3004 0.3247 0.081 Uiso 1 1 calc R B 1
N9 N 0.4193(6) 0.4165(7) 0.4195(3) 0.054(2) Uani 1 1 d U . .
N10 N 0.3992(5) 0.1472(7) 0.4339(3) 0.047(2) Uani 1 1 d U . .
S3 S 0.4798(3) 0.6190(3) 0.43938(14) 0.0832(11) Uani 1 1 d U . .
S4 S 0.3953(2) -0.0653(2) 0.46243(12) 0.0668(10) Uani 1 1 d U . .
Cu2 Cu 0.42588(8) 0.26464(10) 0.38221(4) 0.0424(4) Uani 1 1 d U B .
O1A O 0.1835(14) 0.1559(16) 0.3810(9) 0.127(9) Uiso 0.5 1 d PDU C 1
O2A O 0.1808(16) 0.3496(18) 0.3918(11) 0.172(11) Uiso 0.5 1 d PDU C 1
O3A O 0.0499(16) 0.239(2) 0.3470(9) 0.165(11) Uiso 0.5 1 d PDU C 1
O4A O 0.0698(15) 0.2402(18) 0.4263(7) 0.127(8) Uiso 0.5 1 d PDU C 1
Cl1 Cl 0.1213(2) 0.2535(3) 0.38418(12) 0.0643(8) Uani 1 1 d DU C 1
O1B O 0.1461(18) 0.1608(17) 0.3540(9) 0.137(9) Uiso 0.5 1 d PD D 2
O2B O 0.1556(11) 0.3527(12) 0.3582(6) 0.072(5) Uiso 0.5 1 d PD E 2
O3B O 0.0272(12) 0.277(3) 0.3788(18) 0.29(2) Uiso 0.5 1 d PD F 2
O4B O 0.1495(18) 0.259(2) 0.4342(6) 0.149(9) Uiso 0.5 1 d PD G 2
O5A O 0.6876(11) 0.208(2) 0.4554(11) 0.092(13) Uiso 0.5 1 d PDU H 1
O6A O 0.7892(12) 0.2778(15) 0.3966(5) 0.073(6) Uiso 0.5 1 d PDU H 1
O7A O 0.7816(16) 0.3620(14) 0.4689(8) 0.097(9) Uiso 0.5 1 d PDU H 1
O8A O 0.8528(12) 0.1833(18) 0.4676(8) 0.112(8) Uiso 0.5 1 d PDU H 1
Cl2 Cl 0.7763(2) 0.2450(3) 0.44694(10) 0.0654(8) Uani 1 1 d DU H 1
O5B O 0.6807(9) 0.235(2) 0.4538(9) 0.067(9) Uiso 0.5 1 d PD I 2
O6B O 0.7890(12) 0.2214(15) 0.3961(5) 0.073(6) Uiso 0.5 1 d PD J 2
O7B O 0.8158(16) 0.3444(15) 0.4717(8) 0.097(9) Uiso 0.5 1 d PD K 2
O8B O 0.8188(9) 0.1414(11) 0.4728(5) 0.043(4) Uiso 0.5 1 d PD L 2
O9A O 0.2468(8) 0.2608(13) 0.1610(5) 0.093(5) Uiso 0.7 1 d PDU M 1
O10A O 0.3223(10) 0.1963(13) 0.0921(5) 0.114(5) Uiso 0.7 1 d PDU M 1
O11A O 0.3174(10) 0.3871(12) 0.1145(6) 0.124(5) Uiso 0.7 1 d PDU M 1
O12A O 0.4113(9) 0.2678(14) 0.1638(6) 0.119(6) Uiso 0.7 1 d PDU M 1
Cl3 Cl 0.3271(2) 0.2729(3) 0.13631(13) 0.0722(9) Uani 1 1 d DU M 1
O9B O 0.2533(16) 0.207(3) 0.1519(12) 0.091(12) Uiso 0.3 1 d PD N 2
O10B O 0.337(2) 0.290(3) 0.0857(7) 0.125(13) Uiso 0.3 1 d PD O 2
O11B O 0.329(2) 0.3882(18) 0.1590(12) 0.107(11) Uiso 0.3 1 d PD P 2
O12B O 0.3992(15) 0.208(2) 0.1624(9) 0.069(9) Uiso 0.3 1 d PD Q 2
O13A O 0.2956(9) 0.6377(11) 0.3404(5) 0.115(5) Uiso 0.7 1 d PDU R 1
O14A O 0.3989(9) 0.7261(14) 0.2938(6) 0.130(5) Uiso 0.7 1 d PDU R 1
O15A O 0.2379(9) 0.7644(13) 0.2839(6) 0.108(5) Uiso 0.7 1 d PDU R 1
O16A O 0.3230(11) 0.8290(12) 0.3509(5) 0.127(5) Uiso 0.7 1 d PDU R 1
Cl4 Cl 0.3181(2) 0.7452(3) 0.31233(12) 0.0645(8) Uani 1 1 d DU R 1
O13B O 0.345(2) 0.850(2) 0.2858(11) 0.133(13) Uiso 0.3 1 d PD S 2
O14B O 0.362(2) 0.664(3) 0.2823(11) 0.130(5) Uiso 0.3 1 d PD T 2
O15B O 0.2261(13) 0.726(3) 0.2943(13) 0.108(5) Uiso 0.3 1 d PD U 2
O16B O 0.340(2) 0.760(3) 0.3630(7) 0.127(5) Uiso 0.3 1 d PD V 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A C2A 1.500(17) . ?
C1A N1 1.541(14) . ?
C1A H1A1 0.97 . ?
C1A H1A2 0.97 . ?
C2A N2 1.480(14) . ?
C2A H2A1 0.97 . ?
C2A H2A2 0.97 . ?
C3A C4A 1.488(17) . ?
C3A N2 1.559(14) . ?
C3A H3A1 0.97 . ?
C3A H3A2 0.97 . ?
C4A N3 1.461(15) . ?
C4A H4A1 0.97 . ?
C4A H4A2 0.97 . ?
C5A C6A 1.497(17) . ?
C5A N3 1.567(13) . ?
C5A H5A1 0.97 . ?
C5A H5A2 0.97 . ?
C6A N1 1.453(14) . ?
C6A H6A1 0.97 . ?
C6A H6A2 0.97 . ?
C1B N1 1.473(14) . ?
C1B C2B 1.501(17) . ?
C1B H1B1 0.97 . ?
C1B H1B2 0.97 . ?
C2B N2 1.535(14) . ?
C2B H2B1 0.97 . ?
C2B H2B2 0.97 . ?
C3B N2 1.459(14) . ?
C3B C4B 1.480(17) . ?
C3B H3B1 0.97 . ?
C3B H3B2 0.97 . ?
C4B N3 1.561(14) . ?
C4B H4B1 0.97 . ?
C4B H4B2 0.97 . ?
C5B N3 1.462(14) . ?
C5B C6B 1.493(17) . ?
C5B H5B1 0.97 . ?
C5B H5B2 0.97 . ?
C6B N1 1.558(13) . ?
C6B H6B1 0.97 . ?
C6B H6B2 0.97 . ?
C7 N1 1.467(11) . ?
C7 C8 1.478(13) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 N4 1.307(11) . ?
C8 S1 1.699(10) . ?
C9 C10 1.311(13) . ?
C9 S1 1.706(11) . ?
C9 H9 0.93 . ?
C10 N4 1.374(11) . ?
C10 H10 0.93 . ?
C11 N2 1.472(12) . ?
C11 C12 1.495(14) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 N5 1.304(11) . ?
C12 S2 1.709(10) . ?
C13 C14 1.349(13) . ?
C13 S2 1.713(12) . ?
C13 H13 0.93 . ?
C14 N5 1.381(11) . ?
C14 H14 0.93 . ?
N1 Cu1 2.041(8) . ?
N2 Cu1 2.047(8) . ?
N3 Cu1 2.157(8) . ?
N3 H3 0.91 . ?
N4 Cu1 1.983(8) . ?
N5 Cu1 1.978(8) . ?
C21A C22A 1.520(15) . ?
C21A N6 1.525(12) . ?
C21A H21A 0.97 . ?
C21A H21B 0.97 . ?
C22A N7 1.471(12) . ?
C22A H22A 0.97 . ?
C22A H22B 0.97 . ?
C23A C24A 1.501(16) . ?
C23A N7 1.549(12) . ?
C23A H23A 0.97 . ?
C23A H23B 0.97 . ?
C24A N8 1.481(13) . ?
C24A H24A 0.97 . ?
C24A H24B 0.97 . ?
C25A N8 1.486(13) . ?
C25A C26A 1.509(15) . ?
C25A H25A 0.97 . ?
C25A H25B 0.97 . ?
C26A N6 1.497(12) . ?
C26A H26A 0.97 . ?
C26A H26B 0.97 . ?
C21B N6 1.483(17) . ?
C21B C22B 1.506(19) . ?
C21B H21C 0.97 . ?
C21B H21D 0.97 . ?
C22B N7 1.560(16) . ?
C22B H22C 0.97 . ?
C22B H22D 0.97 . ?
C23B N7 1.486(16) . ?
C23B C24B 1.51(2) . ?
C23B H23C 0.97 . ?
C23B H23D 0.97 . ?
C24B N8 1.514(17) . ?
C24B H24C 0.97 . ?
C24B H24D 0.97 . ?
C25B C26B 1.511(19) . ?
C25B N8 1.513(16) . ?
C25B H25C 0.97 . ?
C25B H25D 0.97 . ?
C26B N6 1.506(16) . ?
C26B H26C 0.97 . ?
C26B H26D 0.97 . ?
C27 N6 1.456(12) . ?
C27 C28 1.502(14) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 N9 1.295(12) . ?
C28 S3 1.691(11) . ?
C29 C30 1.365(15) . ?
C29 S3 1.658(13) . ?
C29 H29 0.93 . ?
C30 N9 1.372(12) . ?
C30 H30 0.93 . ?
C31 N7 1.466(12) . ?
C31 C32 1.469(13) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 N10 1.322(11) . ?
C32 S4 1.691(10) . ?
C33 C34 1.344(13) . ?
C33 S4 1.669(11) . ?
C33 H33 0.93 . ?
C34 N10 1.379(11) . ?
C34 H34 0.93 . ?
N6 Cu2 2.073(8) . ?
N7 Cu2 2.040(8) . ?
N8 Cu2 2.144(8) . ?
N8 H8 0.91 . ?
N9 Cu2 1.998(8) . ?
N10 Cu2 1.983(8) . ?
O1A Cl1 1.447(14) . ?
O2A Cl1 1.405(15) . ?
O3A Cl1 1.399(15) . ?
O4A Cl1 1.420(14) . ?
O5A Cl2 1.412(14) . ?
O6A Cl2 1.425(12) . ?
O7A Cl2 1.451(13) . ?
O8A Cl2 1.404(14) . ?
O9A Cl3 1.412(11) . ?
O10A Cl3 1.465(11) . ?
O11A Cl3 1.424(12) . ?
O12A Cl3 1.393(12) . ?
O13A Cl4 1.485(11) . ?
O14A Cl4 1.349(12) . ?
O15A Cl4 1.372(11) . ?
O16A Cl4 1.400(12) . ?

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
C2A C1A N1 113.4(15) . . ?
C2A C1A H1A1 108.9 . . ?
N1 C1A H1A1 108.9 . . ?
C2A C1A H1A2 108.9 . . ?
N1 C1A H1A2 108.9 . . ?
H1A1 C1A H1A2 107.7 . . ?
N2 C2A C1A 104.4(15) . . ?
N2 C2A H2A1 110.9 . . ?
C1A C2A H2A1 110.9 . . ?
N2 C2A H2A2 110.9 . . ?
C1A C2A H2A2 110.9 . . ?
H2A1 C2A H2A2 108.9 . . ?
C4A C3A N2 116.1(14) . . ?
C4A C3A H3A1 108.3 . . ?
N2 C3A H3A1 108.3 . . ?
C4A C3A H3A2 108.3 . . ?
N2 C3A H3A2 108.3 . . ?
H3A1 C3A H3A2 107.4 . . ?
N3 C4A C3A 106.0(15) . . ?
N3 C4A H4A1 110.5 . . ?
C3A C4A H4A1 110.5 . . ?
N3 C4A H4A2 110.5 . . ?
C3A C4A H4A2 110.5 . . ?
H4A1 C4A H4A2 108.7 . . ?
C6A C5A N3 115.3(14) . . ?
C6A C5A H5A1 108.5 . . ?
N3 C5A H5A1 108.5 . . ?
C6A C5A H5A2 108.5 . . ?
N3 C5A H5A2 108.5 . . ?
H5A1 C5A H5A2 107.5 . . ?
N1 C6A C5A 104.3(14) . . ?
N1 C6A H6A1 110.9 . . ?
C5A C6A H6A1 110.9 . . ?
N1 C6A H6A2 110.9 . . ?
C5A C6A H6A2 110.9 . . ?
H6A1 C6A H6A2 108.9 . . ?
N1 C1B C2B 109.7(15) . . ?
N1 C1B H1B1 109.7 . . ?
C2B C1B H1B1 109.7 . . ?
N1 C1B H1B2 109.7 . . ?
C2B C1B H1B2 109.7 . . ?
H1B1 C1B H1B2 108.2 . . ?
C1B C2B N2 109.1(14) . . ?
C1B C2B H2B1 109.9 . . ?
N2 C2B H2B1 109.9 . . ?
C1B C2B H2B2 109.9 . . ?
N2 C2B H2B2 109.9 . . ?
H2B1 C2B H2B2 108.3 . . ?
N2 C3B C4B 106.8(15) . . ?
N2 C3B H3B1 110.4 . . ?
C4B C3B H3B1 110.4 . . ?
N2 C3B H3B2 110.4 . . ?
C4B C3B H3B2 110.4 . . ?
H3B1 C3B H3B2 108.6 . . ?
C3B C4B N3 115.2(15) . . ?
C3B C4B H4B1 108.5 . . ?
N3 C4B H4B1 108.5 . . ?
C3B C4B H4B2 108.5 . . ?
N3 C4B H4B2 108.5 . . ?
H4B1 C4B H4B2 107.5 . . ?
N3 C5B C6B 104.5(15) . . ?
N3 C5B H5B1 110.8 . . ?
C6B C5B H5B1 110.8 . . ?
N3 C5B H5B2 110.8 . . ?
C6B C5B H5B2 110.8 . . ?
H5B1 C5B H5B2 108.9 . . ?
C5B C6B N1 115.0(14) . . ?
C5B C6B H6B1 108.5 . . ?
N1 C6B H6B1 108.5 . . ?
C5B C6B H6B2 108.5 . . ?
N1 C6B H6B2 108.5 . . ?
H6B1 C6B H6B2 107.5 . . ?
N1 C7 C8 109.8(8) . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 C7 120.9(9) . . ?
N4 C8 S1 114.5(8) . . ?
C7 C8 S1 124.5(8) . . ?
C10 C9 S1 112.2(9) . . ?
C10 C9 H9 123.9 . . ?
S1 C9 H9 123.9 . . ?
C9 C10 N4 114.1(10) . . ?
C9 C10 H10 123 . . ?
N4 C10 H10 123 . . ?
N2 C11 C12 108.0(8) . . ?
N2 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 C11 121.2(9) . . ?
N5 C12 S2 113.4(8) . . ?
C11 C12 S2 125.3(8) . . ?
C14 C13 S2 108.9(9) . . ?
C14 C13 H13 125.6 . . ?
S2 C13 H13 125.6 . . ?
C13 C14 N5 115.6(10) . . ?
C13 C14 H14 122.2 . . ?
N5 C14 H14 122.2 . . ?
C6A N1 C7 117.9(12) . . ?
C6A N1 C1B 84.7(15) . . ?
C7 N1 C1B 120.8(13) . . ?
C6A N1 C1A 108.7(15) . . ?
C7 N1 C1A 106.1(11) . . ?
C1B N1 C1A 24.0(14) . . ?
C6A N1 C6B 25.5(12) . . ?
C7 N1 C6B 107.2(9) . . ?
C1B N1 C6B 109.5(15) . . ?
C1A N1 C6B 133.6(15) . . ?
C6A N1 Cu1 115.3(9) . . ?
C7 N1 Cu1 107.5(6) . . ?
C1B N1 Cu1 109.4(9) . . ?
C1A N1 Cu1 99.3(10) . . ?
C6B N1 Cu1 100.5(9) . . ?
C3B N2 C11 116.3(12) . . ?
C3B N2 C2A 83.2(14) . . ?
C11 N2 C2A 121.9(12) . . ?
C3B N2 C2B 111.3(14) . . ?
C11 N2 C2B 104.9(10) . . ?
C2A N2 C2B 28.2(12) . . ?
C3B N2 C3A 22.0(13) . . ?
C11 N2 C3A 106.7(10) . . ?
C2A N2 C3A 104.8(14) . . ?
C2B N2 C3A 133.0(15) . . ?
C3B N2 Cu1 113.6(9) . . ?
C11 N2 Cu1 108.2(6) . . ?
C2A N2 Cu1 112.0(8) . . ?
C2B N2 Cu1 101.2(9) . . ?
C3A N2 Cu1 101.0(9) . . ?
C4A N3 C5B 81.1(14) . . ?
C4A N3 C4B 28.8(12) . . ?
C5B N3 C4B 109.7(14) . . ?
C4A N3 C5A 110.1(14) . . ?
C5B N3 C5A 29.3(11) . . ?
C4B N3 C5A 138.3(13) . . ?
C4A N3 Cu1 111.1(9) . . ?
C5B N3 Cu1 111.2(9) . . ?
C4B N3 Cu1 96.8(10) . . ?
C5A N3 Cu1 96.3(9) . . ?
C4A N3 H3 112.7 . . ?
C5B N3 H3 123.7 . . ?
C4B N3 H3 98.2 . . ?
C5A N3 H3 112.7 . . ?
Cu1 N3 H3 112.7 . . ?
C8 N4 C10 110.9(9) . . ?
C8 N4 Cu1 111.3(7) . . ?
C10 N4 Cu1 137.1(7) . . ?
C12 N5 C14 111.3(9) . . ?
C12 N5 Cu1 111.8(7) . . ?
C14 N5 Cu1 136.1(7) . . ?
C8 S1 C9 88.5(5) . . ?
C12 S2 C13 90.9(5) . . ?
N5 Cu1 N4 101.7(3) . . ?
N5 Cu1 N1 161.0(3) . . ?
N4 Cu1 N1 83.5(3) . . ?
N5 Cu1 N2 82.9(3) . . ?
N4 Cu1 N2 158.2(3) . . ?
N1 Cu1 N2 85.8(3) . . ?
N5 Cu1 N3 109.7(3) . . ?
N4 Cu1 N3 113.0(3) . . ?
N1 Cu1 N3 84.3(3) . . ?
N2 Cu1 N3 84.7(3) . . ?
C22A C21A N6 113.0(11) . . ?
C22A C21A H21A 109 . . ?
N6 C21A H21A 109 . . ?
C22A C21A H21B 109 . . ?
N6 C21A H21B 109 . . ?
H21A C21A H21B 107.8 . . ?
N7 C22A C21A 106.5(11) . . ?
N7 C22A H22A 110.4 . . ?
C21A C22A H22A 110.4 . . ?
N7 C22A H22B 110.4 . . ?
C21A C22A H22B 110.4 . . ?
H22A C22A H22B 108.6 . . ?
C24A C23A N7 110.2(12) . . ?
C24A C23A H23A 109.6 . . ?
N7 C23A H23A 109.6 . . ?
C24A C23A H23B 109.6 . . ?
N7 C23A H23B 109.6 . . ?
H23A C23A H23B 108.1 . . ?
N8 C24A C23A 110.1(13) . . ?
N8 C24A H24A 109.6 . . ?
C23A C24A H24A 109.6 . . ?
N8 C24A H24B 109.6 . . ?
C23A C24A H24B 109.6 . . ?
H24A C24A H24B 108.2 . . ?
N8 C25A C26A 108.7(12) . . ?
N8 C25A H25A 110 . . ?
C26A C25A H25A 110 . . ?
N8 C25A H25B 110 . . ?
C26A C25A H25B 110 . . ?
H25A C25A H25B 108.3 . . ?
N6 C26A C25A 112.5(13) . . ?
N6 C26A H26A 109.1 . . ?
C25A C26A H26A 109.1 . . ?
N6 C26A H26B 109.1 . . ?
C25A C26A H26B 109.1 . . ?
H26A C26A H26B 107.8 . . ?
N6 C21B C22B 104.9(19) . . ?
N6 C21B H21C 110.8 . . ?
C22B C21B H21C 110.8 . . ?
N6 C21B H21D 110.8 . . ?
C22B C21B H21D 110.8 . . ?
H21C C21B H21D 108.8 . . ?
C21B C22B N7 116(2) . . ?
C21B C22B H22C 108.4 . . ?
N7 C22B H22C 108.4 . . ?
C21B C22B H22D 108.4 . . ?
N7 C22B H22D 108.4 . . ?
H22C C22B H22D 107.4 . . ?
N7 C23B C24B 104(2) . . ?
N7 C23B H23C 111 . . ?
C24B C23B H23C 111 . . ?
N7 C23B H23D 111 . . ?
C24B C23B H23D 111 . . ?
H23C C23B H23D 109 . . ?
C23B C24B N8 111(2) . . ?
C23B C24B H24C 109.5 . . ?
N8 C24B H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
N8 C24B H24D 109.5 . . ?
H24C C24B H24D 108.1 . . ?
C26B C25B N8 114(2) . . ?
C26B C25B H25C 108.7 . . ?
N8 C25B H25C 108.7 . . ?
C26B C25B H25D 108.7 . . ?
N8 C25B H25D 108.7 . . ?
H25C C25B H25D 107.6 . . ?
N6 C26B C25B 109.3(19) . . ?
N6 C26B H26C 109.8 . . ?
C25B C26B H26C 109.8 . . ?
N6 C26B H26D 109.8 . . ?
C25B C26B H26D 109.8 . . ?
H26C C26B H26D 108.3 . . ?
N6 C27 C28 107.5(9) . . ?
N6 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
N6 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
N9 C28 C27 120.4(10) . . ?
N9 C28 S3 113.4(8) . . ?
C27 C28 S3 126.2(9) . . ?
C30 C29 S3 112.6(9) . . ?
C30 C29 H29 123.7 . . ?
S3 C29 H29 123.7 . . ?
C29 C30 N9 110.9(11) . . ?
C29 C30 H30 124.6 . . ?
N9 C30 H30 124.6 . . ?
N7 C31 C32 110.6(9) . . ?
N7 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N10 C32 C31 119.5(9) . . ?
N10 C32 S4 113.7(8) . . ?
C31 C32 S4 126.7(8) . . ?
C34 C33 S4 112.1(9) . . ?
C34 C33 H33 124 . . ?
S4 C33 H33 124 . . ?
C33 C34 N10 113.2(10) . . ?
C33 C34 H34 123.4 . . ?
N10 C34 H34 123.4 . . ?
C27 N6 C21B 117.1(19) . . ?
C27 N6 C26A 120.2(10) . . ?
C21B N6 C26A 93(2) . . ?
C27 N6 C26B 100.1(13) . . ?
C21B N6 C26B 114(2) . . ?
C26A N6 C26B 23.1(16) . . ?
C27 N6 C21A 111.0(9) . . ?
C21B N6 C21A 17.3(18) . . ?
C26A N6 C21A 109.0(12) . . ?
C26B N6 C21A 130.7(19) . . ?
C27 N6 Cu2 106.4(6) . . ?
C21B N6 Cu2 112.1(11) . . ?
C26A N6 Cu2 107.8(7) . . ?
C26B N6 Cu2 106.4(12) . . ?
C21A N6 Cu2 100.4(8) . . ?
C31 N7 C22A 119.6(10) . . ?
C31 N7 C23B 131.2(17) . . ?
C22A N7 C23B 70.6(15) . . ?
C31 N7 C23A 103.0(9) . . ?
C22A N7 C23A 110.6(10) . . ?
C23B N7 C23A 40.8(14) . . ?
C31 N7 C22B 99.8(12) . . ?
C22A N7 C22B 33.1(12) . . ?
C23B N7 C22B 103.5(18) . . ?
C23A N7 C22B 143.7(16) . . ?
C31 N7 Cu2 108.0(6) . . ?
C22A N7 Cu2 111.9(7) . . ?
C23B N7 Cu2 110.8(13) . . ?
C23A N7 Cu2 102.0(7) . . ?
C22B N7 Cu2 97.2(12) . . ?
C24A N8 C25A 117.0(14) . . ?
C24A N8 C25B 93.5(19) . . ?
C25A N8 C25B 24.2(17) . . ?
C24A N8 C24B 15(2) . . ?
C25A N8 C24B 132(2) . . ?
C25B N8 C24B 108(2) . . ?
C24A N8 Cu2 108.5(8) . . ?
C25A N8 Cu2 102.2(8) . . ?
C25B N8 Cu2 106.7(11) . . ?
C24B N8 Cu2 99.9(16) . . ?
C24A N8 H8 109.6 . . ?
C25A N8 H8 109.6 . . ?
C25B N8 H8 127 . . ?
C24B N8 H8 102.2 . . ?
Cu2 N8 H8 109.6 . . ?
C28 N9 C30 113.1(10) . . ?
C28 N9 Cu2 111.8(7) . . ?
C30 N9 Cu2 135.0(8) . . ?
C32 N10 C34 110.9(9) . . ?
C32 N10 Cu2 112.1(7) . . ?
C34 N10 Cu2 136.7(7) . . ?
C29 S3 C28 90.0(6) . . ?
C33 S4 C32 90.2(5) . . ?
N10 Cu2 N9 102.1(4) . . ?
N10 Cu2 N7 84.1(3) . . ?
N9 Cu2 N7 164.7(4) . . ?
N10 Cu2 N6 150.6(3) . . ?
N9 Cu2 N6 81.9(3) . . ?
N7 Cu2 N6 85.9(3) . . ?
N10 Cu2 N8 121.8(3) . . ?
N9 Cu2 N8 103.6(4) . . ?
N7 Cu2 N8 84.2(3) . . ?
N6 Cu2 N8 84.5(3) . . ?
O3A Cl1 O2A 128.5(16) . . ?
O3A Cl1 O4A 97.5(15) . . ?
O2A Cl1 O4A 109.7(14) . . ?
O3A Cl1 O1A 108.1(14) . . ?
O2A Cl1 O1A 102.0(14) . . ?
O4A Cl1 O1A 110.6(12) . . ?
O8A Cl2 O5A 121.2(15) . . ?
O8A Cl2 O6A 109.5(11) . . ?
O5A Cl2 O6A 115.4(14) . . ?
O8A Cl2 O7A 106.4(13) . . ?
O5A Cl2 O7A 103.0(14) . . ?
O6A Cl2 O7A 97.9(11) . . ?
O12A Cl3 O9A 119.9(9) . . ?
O12A Cl3 O11A 108.0(9) . . ?
O9A Cl3 O11A 102.7(9) . . ?
O12A Cl3 O10A 112.5(9) . . ?
O9A Cl3 O10A 109.5(9) . . ?
O11A Cl3 O10A 102.2(9) . . ?
O14A Cl4 O15A 124.9(10) . . ?
O14A Cl4 O16A 112.7(10) . . ?
O15A Cl4 O16A 106.9(9) . . ?
O14A Cl4 O13A 107.3(9) . . ?
O15A Cl4 O13A 101.1(8) . . ?
O16A Cl4 O13A 100.7(9) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
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_iucr_refine_instruction_details 
;
TITL MLF36-c0 at 297 K in P2(1)/c (#14)
CELL  0.71073  14.7846  11.3421  26.7470   90.000   94.783   90.000
ZERR     8.00   0.0014   0.0011   0.0020    0.000    0.009    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    S    CL   CU
UNIT  112  168  40   64   16   16   8
MERG   2
SHEL  13 0.80
SADI  N1 C1A C2A N2 N2 C3A C4A N3 N3 C5A C6A N1
SADI  N1 C1B C2B N2 N2 C3B C4B N3 N3 C5B C6B N1
SADI       C1A C2A C3A C4A C5A C6A C1B C2B C3B C4B C5B C6B
SADI  0.06 C6A C1A C2A C3A C4A C5A C6B C1B C2B C3B C4B C5B
SADI  0.06 N1 C2A C1A N2 N2 C4A C3A N3 N3 C6A C5A N1
SADI  0.06 N1 C2B C1B N2 N2 C4B C3B N3 N3 C6B C5B N1
SADI  N6 C21A C22A N7 N7 C23A C24A N8 N8 C25A C26A N6
SADI  N6 C21B C22B N7 N7 C23B C24B N8 N8 C25B C26B N6
SADI       C21A C22A C23A C24A C25A C26A C21B C22B C23B C24B C25B C26B
SADI  0.06 C26A C21A C22A C23A C24A C25A C26B C21B C22B C23B C24B C25B
SADI  0.06 N6 C22A C21A N7 N7 C24A C23A N8 N8 C26A C25A N6
SADI  0.06 N6 C22B C21B N7 N7 C24B C23B N8 N8 C26B C25B N6
SADI  N1 C1A N1 C1B N6 C21A N6 C21B
SADI  0.06 N1 C2A N1 C2B N6 C22A N6 C22B
SADI  CL1 O1A  CL1 O2A  CL1 O3A  CL1 O4A   CL1 O1B  CL1 O2B  CL1 O3B  CL1 O4B
SADI  CL2 O5A  CL2 O6A  CL2 O7A  CL2 O8A   CL2 O5B  CL2 O6B  CL2 O7B  CL2 O8B
SADI  CL3 O9A  CL3 O10A CL3 O11A CL3 O12A  CL3 O9B  CL3 O10B CL3 O11B CL3 O12B
SADI  CL4 O13A CL4 O14A CL4 O15A CL4 O16A  CL4 O13B CL4 O14B CL4 O15B CL4 O16B
SADI  CL1 O1A  CL2 O5A  CL3 O9A  CL4 O13A
SADI  0.06  O1A  O2A  O1A  O3A  O1A  O4A  O2A  O3A  O2A  O4A  O3A  O4A
SADI  0.06  O1B  O2B  O1B  O3B  O1B  O4B  O2B  O3B  O2B  O4B  O3B  O4B
SADI  0.06  O5A  O6A  O5A  O7A  O5A  O8A  O6A  O7A  O6A  O8A  O7A  O8A
SADI  0.06  O5B  O6B  O5B  O7B  O5B  O8B  O6B  O7B  O6B  O8B  O7B  O8B
SADI  0.06  O9A  O10A O9A  O11A O9A  O12A O10A O11A O10A O12A O11A O12A
SADI  0.06  O9B  O10B O9B  O11B O9B  O12B O10B O11B O10B O12B O11B O12B
SADI  0.06  O13A O14A O13A O15A O13A O16A O14A O15A O14A O16A O15A O16A
SADI  0.06  O13B O14B O13B O15B O13B O16B O14B O15B O14B O16B O15B O16B
EADP  O14A O14B
EADP  O15A O15B
EADP  O16A O16B
DELU
FMAP   2
PLAN   25
SIZE     0.10   0.18   0.28
ACTA
BOND   $H
L.S.   4
TEMP    24.00
WGHT    0.081500
FVAR       0.26284
MOLE    1
PART    1
C1A   1    0.089070    0.313506    0.051297    10.50000    0.06950
AFIX  23
H1A1  2    0.087496    0.360791    0.021018    10.50000   -1.20000
H1A2  2    0.152161    0.303663    0.063693    10.50000   -1.20000
AFIX   0
C2A   1    0.049139    0.194647    0.038433    10.50000    0.06404
AFIX  23
H2A1  2   -0.011214    0.202225    0.021520    10.50000   -1.20000
H2A2  2    0.087094    0.151176    0.016981    10.50000   -1.20000
AFIX   0
C3A   1   -0.051329    0.081082    0.085955    10.50000    0.04950
AFIX  23
H3A1  2   -0.060683    0.032435    0.056145    10.50000   -1.20000
H3A2  2   -0.053967    0.029663    0.114776    10.50000   -1.20000
AFIX   0
C4A   1   -0.127578    0.166690    0.085837    10.50000    0.07337
AFIX  23
H4A1  2   -0.134922    0.208531    0.054129    10.50000   -1.20000
H4A2  2   -0.183884    0.126316    0.090997    10.50000   -1.20000
AFIX   0
C5A   1   -0.112894    0.378895    0.107935    10.50000    0.04695
AFIX  23
H5A1  2   -0.174966    0.391375    0.094204    10.50000   -1.20000
H5A2  2   -0.101855    0.431218    0.136478    10.50000   -1.20000
AFIX   0
C6A   1   -0.050585    0.412948    0.069007    10.50000    0.06977
AFIX  23
H6A1  2   -0.065688    0.370525    0.037941    10.50000   -1.20000
H6A2  2   -0.053956    0.496952    0.062308    10.50000   -1.20000
AFIX   0
PART    2
C1B   1    0.049352    0.324673    0.041987    10.50000    0.07124
AFIX  23
H1B1  2    0.085170    0.375241    0.022049    10.50000   -1.20000
H1B2  2   -0.009848    0.314100    0.024036    10.50000   -1.20000
AFIX   0
C2B   1    0.095331    0.207306    0.049633    10.50000    0.05235
AFIX  23
H2B1  2    0.158222    0.218630    0.062125    10.50000   -1.20000
H2B2  2    0.094069    0.165433    0.017961    10.50000   -1.20000
AFIX   0
C3B   1   -0.043649    0.097856    0.066123    10.50000    0.06076
AFIX  23
H3B1  2   -0.043239    0.014536    0.057968    10.50000   -1.20000
H3B2  2   -0.061082    0.141843    0.035738    10.50000   -1.20000
AFIX   0
C4B   1   -0.107850    0.121375    0.104553    10.50000    0.06202
AFIX  23
H4B1  2   -0.096065    0.065399    0.131735    10.50000   -1.20000
H4B2  2   -0.169032    0.107233    0.089755    10.50000   -1.20000
AFIX   0
C5B   1   -0.131655    0.334097    0.087898    10.50000    0.07128
AFIX  23
H5B1  2   -0.190505    0.367275    0.093337    10.50000   -1.20000
H5B2  2   -0.134935    0.297638    0.054992    10.50000   -1.20000
AFIX   0
C6B   1   -0.059743    0.426831    0.092466    10.50000    0.04182
AFIX  23
H6B1  2   -0.064056    0.468692    0.123802    10.50000   -1.20000
H6B2  2   -0.071745    0.483114    0.065420    10.50000   -1.20000
AFIX   0
PART    0
C7    1    0.100382    0.474986    0.109768    11.00000    0.06984    0.05114 =
         0.05014    0.01418   -0.00297   -0.01274
AFIX  23
H7A   2    0.077301    0.550339    0.097193    11.00000   -1.20000
H7B   2    0.159937    0.463053    0.097903    11.00000   -1.20000
AFIX   0
C8    1    0.107636    0.475691    0.165231    11.00000    0.05686    0.03839 =
         0.04086   -0.00190   -0.00745   -0.00011
C9    1    0.139125    0.502656    0.253004    11.00000    0.06476    0.06023 =
         0.05102   -0.01596   -0.01455    0.00526
AFIX  43
H9    2    0.156200    0.526089    0.285757    11.00000   -1.20000
AFIX   0
C10   1    0.098467    0.402534    0.241159    11.00000    0.06948    0.04617 =
         0.03526   -0.00600   -0.01307    0.00649
AFIX  43
H10   2    0.083058    0.347977    0.264979    11.00000   -1.20000
AFIX   0
C11   1    0.109588    0.040467    0.103900    11.00000    0.06960    0.05945 =
         0.05207   -0.01159    0.01022    0.01330
AFIX  23
H11A  2    0.169750    0.058678    0.094128    11.00000   -1.20000
H11B  2    0.090052   -0.033572    0.088383    11.00000   -1.20000
AFIX   0
C12   1    0.111479    0.030750    0.159703    11.00000    0.04152    0.04585 =
         0.05292   -0.00032    0.00331    0.00557
C13   1    0.135659   -0.012367    0.249100    11.00000    0.07201    0.05174 =
         0.06503    0.01517   -0.00260    0.00234
AFIX  43
H13   2    0.150064   -0.040401    0.281461    11.00000   -1.20000
AFIX   0
C14   1    0.092462    0.089828    0.237133    11.00000    0.05222    0.04457 =
         0.04093    0.00432   -0.00451   -0.00379
AFIX  43
H14   2    0.072718    0.140260    0.261389    11.00000   -1.20000
AFIX   0
N1    3    0.039088    0.380225    0.090965    11.00000    0.06216    0.03537 =
         0.04318   -0.00203    0.00496   -0.00161
N2    3    0.045794    0.135144    0.087500    11.00000    0.05684    0.05036 =
         0.04124   -0.00382    0.00560    0.00123
N3    3   -0.103478    0.248503    0.127013    11.00000    0.03654    0.10498 =
         0.04603    0.00148    0.00743   -0.00082
AFIX  13
H3    2   -0.134802    0.234671    0.154299    11.00000   -1.20000
AFIX   0
N4    3    0.080638    0.385355    0.190425    11.00000    0.04917    0.03293 =
         0.04285    0.00236   -0.00204    0.00048
N5    3    0.079491    0.114623    0.186509    11.00000    0.04458    0.04063 =
         0.03567   -0.00212    0.00037    0.00000
S1    5    0.157065    0.584939    0.201363    11.00000    0.08134    0.04777 =
         0.07574   -0.01262   -0.00793   -0.01681
S2    5    0.159640   -0.082053    0.194948    11.00000    0.08388    0.05039 =
         0.08937    0.00832   -0.00323    0.02020
CU1   7    0.041404    0.253273    0.145115    11.00000    0.03917    0.03617 =
         0.03225    0.00039    0.00052   -0.00125
MOLE    2
PART    1
C21A  1    0.585385    0.262718    0.333600    10.70000    0.04779
AFIX  23
H21A  2    0.627085    0.292366    0.310431    10.70000   -1.20000
H21B  2    0.620522    0.242760    0.364698    10.70000   -1.20000
AFIX   0
C22A  1    0.539916    0.151868    0.311725    10.70000    0.06214
AFIX  23
H22A  2    0.514114    0.166209    0.277730    10.70000   -1.20000
H22B  2    0.583592    0.088174    0.311113    10.70000   -1.20000
AFIX   0
C23A  1    0.380143    0.084571    0.312639    10.70000    0.07000
AFIX  23
H23A  2    0.393483    0.021276    0.289999    10.70000   -1.20000
H23B  2    0.335947    0.055872    0.334570    10.70000   -1.20000
AFIX   0
C24A  1    0.341521    0.187889    0.282971    10.70000    0.07440
AFIX  23
H24A  2    0.379700    0.205969    0.256197    10.70000   -1.20000
H24B  2    0.281407    0.168394    0.267937    10.70000   -1.20000
AFIX   0
C25A  1    0.368866    0.405991    0.297029    10.70000    0.08575
AFIX  23
H25A  2    0.353567    0.469634    0.319036    10.70000   -1.20000
H25B  2    0.340042    0.421515    0.263766    10.70000   -1.20000
AFIX   0
C26A  1    0.470427    0.399199    0.295159    10.70000    0.06232
AFIX  23
H26A  2    0.484270    0.344670    0.268920    10.70000   -1.20000
H26B  2    0.493167    0.476230    0.286651    10.70000   -1.20000
AFIX   0
PART    2
C21B  1    0.580526    0.281757    0.318635    10.30000    0.06891
AFIX  23
H21C  2    0.642790    0.308327    0.324966    10.30000   -1.20000
H21D  2    0.564848    0.280348    0.282695    10.30000   -1.20000
AFIX   0
C22B  1    0.568349    0.161647    0.341144    10.30000    0.04736
AFIX  23
H22C  2    0.598711    0.161031    0.374721    10.30000   -1.20000
H22D  2    0.598532    0.104168    0.321447    10.30000   -1.20000
AFIX   0
C23B  1    0.429559    0.123010    0.291252    10.30000    0.07313
AFIX  23
H23C  2    0.428928    0.044520    0.276826    10.30000   -1.20000
H23D  2    0.464110    0.174948    0.271213    10.30000   -1.20000
AFIX   0
C24B  1    0.334560    0.168546    0.294322    10.30000    0.08025
AFIX  23
H24C  2    0.301917    0.116440    0.315260    10.30000   -1.20000
H24D  2    0.302930    0.169352    0.261060    10.30000   -1.20000
AFIX   0
C25B  1    0.385523    0.371254    0.281887    10.30000    0.05394
AFIX  23
H25C  2    0.409290    0.323400    0.255927    10.30000   -1.20000
H25D  2    0.342342    0.426321    0.265607    10.30000   -1.20000
AFIX   0
C26B  1    0.462756    0.440153    0.308456    10.30000    0.05134
AFIX  23
H26C  2    0.500888    0.472656    0.284059    10.30000   -1.20000
H26D  2    0.438831    0.504966    0.327005    10.30000   -1.20000
AFIX   0
PART    0
C27   1    0.558844    0.445956    0.379198    11.00000    0.07151    0.04856 =
         0.08292   -0.00273    0.02707   -0.01680
AFIX  23
H27A  2    0.581454    0.512698    0.361290    11.00000   -1.20000
H27B  2    0.609191    0.410837    0.399527    11.00000   -1.20000
AFIX   0
C28   1    0.486647    0.485361    0.411839    11.00000    0.05532    0.04350 =
         0.06465    0.00173    0.00679    0.00395
C29   1    0.384888    0.577779    0.463361    11.00000    0.10106    0.04914 =
         0.08959   -0.01026    0.01280    0.03533
AFIX  43
H29   2    0.353313    0.625107    0.484349    11.00000   -1.20000
AFIX   0
C30   1    0.358143    0.466824    0.448936    11.00000    0.07648    0.06415 =
         0.06178    0.00377    0.02953    0.02584
AFIX  43
H30   2    0.305517    0.430270    0.457840    11.00000   -1.20000
AFIX   0
C31   1    0.482415    0.024031    0.380257    11.00000    0.09109    0.04718 =
         0.04734   -0.00575    0.02144    0.00471
AFIX  23
H31A  2    0.545976    0.020645    0.392532    11.00000   -1.20000
H31B  2    0.466631   -0.049994    0.363584    11.00000   -1.20000
AFIX   0
C32   1    0.426608    0.040235    0.422669    11.00000    0.05384    0.04738 =
         0.03854   -0.00751   -0.00114   -0.00751
C33   1    0.344341    0.036345    0.495412    11.00000    0.06592    0.07099 =
         0.06847    0.01642    0.02830   -0.00881
AFIX  43
H33   2    0.314297    0.019704    0.523781    11.00000   -1.20000
AFIX   0
C34   1    0.351797    0.145015    0.476178    11.00000    0.06662    0.06668 =
         0.04549    0.00508    0.02138    0.01000
AFIX  43
H34   2    0.327484    0.211997    0.489986    11.00000   -1.20000
AFIX   0
N6    3    0.517931    0.359706    0.343884    11.00000    0.03063    0.05585 =
         0.05567    0.00664    0.00006   -0.00060
N7    3    0.468098    0.121306    0.344369    11.00000    0.05682    0.04644 =
         0.04876   -0.00089    0.01280    0.00468
N8    3    0.336131    0.291915    0.316041    11.00000    0.03341    0.09380 =
         0.07167    0.01505   -0.01251    0.00318
AFIX  13
H8    2    0.278265    0.300400    0.324715    11.00000   -1.20000
AFIX   0
N9    3    0.419344    0.416521    0.419541    11.00000    0.05700    0.05025 =
         0.05678   -0.00669    0.01595    0.00484
N10   3    0.399158    0.147183    0.433884    11.00000    0.04742    0.05093 =
         0.04370    0.00010    0.01449   -0.00018
S3    5    0.479831    0.618962    0.439376    11.00000    0.09780    0.05206 =
         0.09884   -0.01648    0.00222    0.00846
S4    5    0.395309   -0.065266    0.462430    11.00000    0.09203    0.04932 =
         0.06033    0.00740    0.01461   -0.01265
CU2   7    0.425880    0.264640    0.382208    11.00000    0.04518    0.04602 =
         0.03734   -0.00042    0.01084    0.00241
MOLE    3
PART 1
O1A   4    0.183529    0.155885    0.380951    10.50000    0.12710
O2A   4    0.180806    0.349592    0.391810    10.50000    0.17203
O3A   4    0.049917    0.238648    0.346966    10.50000    0.16466
O4A   4    0.069839    0.240189    0.426344    10.50000    0.12720
CL1   6    0.121258    0.253498    0.384176    11.00000    0.07015    0.05708 =
         0.06631   -0.00042    0.00897   -0.00403
PART    2
O1B   4    0.146080    0.160839    0.353970    10.50000    0.13701
O2B   4    0.155624    0.352687    0.358237    10.50000    0.07201
O3B   4    0.027188    0.276916    0.378830    10.50000    0.28801
O4B   4    0.149512    0.259053    0.434203    10.50000    0.14915
MOLE    4
PART 1
O5A   4    0.687611    0.208193    0.455403    10.50000    0.09229
O6A   4    0.789196    0.277811    0.396612    10.50000    0.07340
O7A   4    0.781560    0.362015    0.468922    10.50000    0.09708
O8A   4    0.852825    0.183273    0.467578    10.50000    0.11195
CL2   6    0.776253    0.245001    0.446937    11.00000    0.06851    0.08645 =
         0.04187   -0.00515    0.00867    0.00590
PART 2
O5B   4    0.680704    0.234925    0.453835    10.50000    0.06669
O6B   4    0.788982    0.221396    0.396054    10.50000    0.07264
O7B   4    0.815836    0.344405    0.471679    10.50000    0.09696
O8B   4    0.818775    0.141423    0.472782    10.50000    0.04350
PART    0
MOLE    5
PART 1
O9A   4    0.246827    0.260786    0.160974    10.70000    0.09338
O10A  4    0.322319    0.196349    0.092059    10.70000    0.11370
O11A  4    0.317406    0.387128    0.114465    10.70000    0.12380
O12A  4    0.411294    0.267828    0.163793    10.70000    0.11868
CL3   6    0.327115    0.272864    0.136309    11.00000    0.04563    0.09348 =
         0.07823    0.01539    0.01006    0.00078
PART    2
O9B   4    0.253278    0.207381    0.151894    10.30000    0.09068
O10B  4    0.336954    0.289623    0.085746    10.30000    0.12490
O11B  4    0.328541    0.388184    0.158972    10.30000    0.10685
O12B  4    0.399218    0.207828    0.162426    10.30000    0.06895
PART    0
MOLE    6
PART 1
O13A  4    0.295632    0.637668    0.340446    10.70000    0.11454
O14A  4    0.398880    0.726129    0.293766    10.70000    0.13046
O15A  4    0.237860    0.764439    0.283871    10.70000    0.10797
O16A  4    0.323030    0.829028    0.350881    10.70000    0.12705
CL4   6    0.318083    0.745169    0.312328    11.00000    0.05238    0.07236 =
         0.06800   -0.01675   -0.00008    0.00402
PART    2
O13B  4    0.344934    0.850091    0.285803    10.30000    0.13280
O14B  4    0.362319    0.663603    0.282255    10.30000    0.13046
O15B  4    0.226055    0.725858    0.294344    10.30000    0.10797
O16B  4    0.339675    0.760069    0.363043    10.30000    0.12705
HKLF    4
 
REM  MLF36-c0 at 297 K in P2(1)/c (#14)
REM R1 =  0.0694 for   3183 Fo > 4sig(Fo)  and  0.2130 for all   9127 data
REM    546 parameters refined using   1330 restraints
 
END
 
WGHT      0.0815      0.0000
REM Highest difference peak  0.712,  deepest hole -0.584,  1-sigma level  0.095
Q1    1   0.0757  0.3356  0.3491  11.00000  0.05    0.71
Q2    1  -0.0888  0.0798  0.0983  11.00000  0.05    0.65
Q3    1   0.0269  0.2678  0.4099  11.00000  0.05    0.61
Q4    1   0.0677  0.1716  0.3515  11.00000  0.05    0.60
Q5    1   0.3544  0.6753  0.2703  11.00000  0.05    0.59
Q6    1   0.1851  0.3584  0.3717  11.00000  0.05    0.55
Q7    1   0.1680  0.3327  0.4321  11.00000  0.05    0.54
Q8    1   0.2940  0.9001  0.3295  11.00000  0.05    0.54
Q9    1   0.2870  0.7360  0.2601  11.00000  0.05    0.54
Q10   1   0.3447  0.7992  0.3597  11.00000  0.05    0.54
Q11   1   0.1585  0.1727  0.4277  11.00000  0.05    0.53
Q12   1   0.1148  0.1960  0.4328  11.00000  0.05    0.53
Q13   1  -0.0909  0.4158  0.0997  11.00000  0.05    0.53
Q14   1   0.3328  0.6928  0.3608  11.00000  0.05    0.52
Q15   1   0.3803  0.8118  0.2802  11.00000  0.05    0.51
Q16   1   0.7589  0.1527  0.3965  11.00000  0.05    0.51
Q17   1  -0.1407  0.1888  0.1002  11.00000  0.05    0.51
Q18   1   0.3534  0.1200  0.3033  11.00000  0.05    0.51
Q19   1   0.5915  0.2002  0.3390  11.00000  0.05    0.51
Q20   1   0.1160  0.2599  0.0462  11.00000  0.05    0.50
Q21   1   0.3663  0.1561  0.1761  11.00000  0.05    0.49
Q22   1   0.3157  0.2482  0.2832  11.00000  0.05    0.49
Q23   1   0.7610  0.3512  0.4192  11.00000  0.05    0.47
Q24   1   0.1868  0.1473  0.3663  11.00000  0.05    0.45
Q25   1   0.3857  0.3496  0.1815  11.00000  0.05    0.45
;

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mlfeq4-b
_database_code_depnum_ccdc_archive 'CCDC 1439480'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_date             2015-03-03T16:48:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
;
        C14 H22 N5 S2 +, Cl -, H2 O
;
_chemical_formula_sum            'C14 H24 Cl N5 O S2'
_chemical_formula_weight         377.95

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P2ybc
_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                   14.6589(5)
_cell_length_b                   9.9797(4)
_cell_length_c                   12.7245(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.155(3)
_cell_angle_gamma                90
_cell_volume                     1768.81(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3679
_cell_measurement_theta_min      3.529
_cell_measurement_theta_max      27.639

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'bipyramidal square prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.03
-1 -1 1 0.03
-1 1 1 0.04
1 -1 -1 0.03
0 1 1 0.07
0 -1 -1 0.07
0 -1 1 0.065
0 1 -1 0.075
1 0 0 0.125
-1 0 0 0.15
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.976

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      170(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_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0362402
_diffrn_orient_matrix_ub_12      -0.0056527
_diffrn_orient_matrix_ub_13      -0.0259105
_diffrn_orient_matrix_ub_21      0.0066547
_diffrn_orient_matrix_ub_22      0.0704212
_diffrn_orient_matrix_ub_23      0.0035181
_diffrn_orient_matrix_ub_31      0.0351666
_diffrn_orient_matrix_ub_32      -0.0074587
_diffrn_orient_matrix_ub_33      0.0525328
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_number            10825
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             3606
_reflns_number_gt                2612
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3606
_refine_ls_number_parameters     220
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.126
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.006 '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
C1 C 0.25303(19) 0.2920(3) 0.26020(19) 0.0261(6) Uani 1 1 d . . .
H1A H 0.3217 0.2709 0.2959 0.031 Uiso 1 1 calc R . .
H1B H 0.2155 0.2094 0.2593 0.031 Uiso 1 1 calc R . .
C2 C 0.22203(19) 0.3994(3) 0.3264(2) 0.0276(6) Uani 1 1 d . . .
H2A H 0.1521 0.4147 0.2938 0.033 Uiso 1 1 calc R . .
H2B H 0.2341 0.3672 0.4031 0.033 Uiso 1 1 calc R . .
C3 C 0.37747(19) 0.5217(3) 0.3816(2) 0.0293(6) Uani 1 1 d . . .
H3A H 0.3987 0.4276 0.397 0.035 Uiso 1 1 calc R . .
H3B H 0.3953 0.571 0.4526 0.035 Uiso 1 1 calc R . .
C4 C 0.4259(2) 0.5852(3) 0.3041(2) 0.0336(7) Uani 1 1 d D . .
H4A H 0.4181 0.6837 0.3039 0.04 Uiso 1 1 calc R . .
H4B H 0.4954 0.5646 0.3299 0.04 Uiso 1 1 calc R . .
C5 C 0.40841(19) 0.3911(3) 0.1718(2) 0.0297(6) Uani 1 1 d D . .
H5A H 0.4375 0.3467 0.2441 0.036 Uiso 1 1 calc R . .
H5B H 0.4566 0.392 0.1319 0.036 Uiso 1 1 calc R . .
C6 C 0.32057(18) 0.3132(3) 0.1052(2) 0.0276(6) Uani 1 1 d . . .
H6A H 0.3034 0.34 0.0265 0.033 Uiso 1 1 calc R . .
H6B H 0.3357 0.2163 0.11 0.033 Uiso 1 1 calc R . .
C7 C 0.14820(19) 0.2878(3) 0.0688(2) 0.0283(6) Uani 1 1 d . . .
H7A H 0.0994 0.2817 0.1076 0.034 Uiso 1 1 calc R . .
H7B H 0.1583 0.1967 0.0438 0.034 Uiso 1 1 calc R . .
C8 C 0.11182(18) 0.3771(3) -0.0295(2) 0.0279(6) Uani 1 1 d . . .
C9 C 0.06072(19) 0.5661(3) -0.1519(2) 0.0335(7) Uani 1 1 d . . .
H9 H 0.0447 0.6491 -0.1898 0.04 Uiso 1 1 calc R . .
C10 C 0.0391(2) 0.4446(3) -0.1990(2) 0.0335(7) Uani 1 1 d . . .
H10 H 0.0059 0.4342 -0.2757 0.04 Uiso 1 1 calc R . .
C11 C 0.22589(19) 0.6417(3) 0.3610(2) 0.0282(6) Uani 1 1 d . . .
H11A H 0.1668 0.6625 0.2997 0.034 Uiso 1 1 calc R . .
H11B H 0.2691 0.7201 0.3705 0.034 Uiso 1 1 calc R . .
C12 C 0.19939(19) 0.6235(3) 0.4658(2) 0.0272(6) Uani 1 1 d . . .
C13 C 0.1904(2) 0.5900(3) 0.6509(2) 0.0315(7) Uani 1 1 d . . .
H13 H 0.1982 0.576 0.7271 0.038 Uiso 1 1 calc R . .
C14 C 0.1057(2) 0.6002(3) 0.5717(2) 0.0331(7) Uani 1 1 d . . .
H14 H 0.0465 0.5946 0.5872 0.04 Uiso 1 1 calc R . .
N1 N 0.23835(15) 0.3373(2) 0.14561(16) 0.0250(5) Uani 1 1 d . . .
N2 N 0.27276(15) 0.5266(2) 0.32873(16) 0.0247(5) Uani 1 1 d . . .
N3 N 0.38156(17) 0.5315(2) 0.18980(18) 0.0296(5) Uani 1 1 d D . .
N4 N 0.06795(16) 0.3359(2) -0.12938(17) 0.0305(5) Uani 1 1 d . . .
N5 N 0.11013(16) 0.6196(2) 0.46534(17) 0.0310(6) Uani 1 1 d . . .
S1 S 0.12115(5) 0.54949(7) -0.01393(5) 0.0333(2) Uani 1 1 d . . .
S2 S 0.28236(5) 0.60542(8) 0.59622(5) 0.0351(2) Uani 1 1 d . . .
H3M H 0.3178(13) 0.533(3) 0.183(2) 0.042 Uiso 1 1 d D . .
H3N H 0.3976(19) 0.586(2) 0.142(2) 0.042 Uiso 1 1 d D . .
Cl1 Cl 0.51209(5) 0.20454(7) 0.43767(5) 0.0343(2) Uani 1 1 d . . .
O1 O 0.64730(19) 0.0292(3) 0.6280(2) 0.0677(8) Uani 1 1 d D . .
H1V H 0.613(3) 0.081(3) 0.578(3) 0.102 Uiso 1 1 d D . .
H1W H 0.616(3) -0.046(3) 0.622(4) 0.102 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   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
C1 N1 1.477(3) . ?
C1 C2 1.517(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N2 1.467(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N2 1.472(3) . ?
C3 C4 1.522(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N3 1.495(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 N3 1.492(3) . ?
C5 C6 1.517(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N1 1.471(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N1 1.463(3) . ?
C7 C8 1.492(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N4 1.299(3) . ?
C8 S1 1.733(3) . ?
C9 C10 1.347(4) . ?
C9 S1 1.710(3) . ?
C9 H9 0.95 . ?
C10 N4 1.381(3) . ?
C10 H10 0.95 . ?
C11 N2 1.461(3) . ?
C11 C12 1.512(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N5 1.307(3) . ?
C12 S2 1.735(3) . ?
C13 C14 1.336(4) . ?
C13 S2 1.707(3) . ?
C13 H13 0.95 . ?
C14 N5 1.389(3) . ?
C14 H14 0.95 . ?
N3 H3M 0.913(16) . ?
N3 H3N 0.901(16) . ?
O1 H1V 0.850(18) . ?
O1 H1W 0.864(18) . ?

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 C1 C2 110.8(2) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 112.63(19) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 108.7(2) . . ?
N2 C3 H3A 110 . . ?
C4 C3 H3A 110 . . ?
N2 C3 H3B 110 . . ?
C4 C3 H3B 110 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 109.4(2) . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 110.4(2) . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 111.47(19) . . ?
N1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108 . . ?
N1 C7 C8 111.8(2) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 C7 124.7(2) . . ?
N4 C8 S1 115.0(2) . . ?
C7 C8 S1 120.13(19) . . ?
C10 C9 S1 110.2(2) . . ?
C10 C9 H9 124.9 . . ?
S1 C9 H9 124.9 . . ?
C9 C10 N4 116.0(2) . . ?
C9 C10 H10 122 . . ?
N4 C10 H10 122 . . ?
N2 C11 C12 115.2(2) . . ?
N2 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N5 C12 C11 122.1(2) . . ?
N5 C12 S2 113.78(19) . . ?
C11 C12 S2 124.1(2) . . ?
C14 C13 S2 110.59(19) . . ?
C14 C13 H13 124.7 . . ?
S2 C13 H13 124.7 . . ?
C13 C14 N5 115.6(2) . . ?
C13 C14 H14 122.2 . . ?
N5 C14 H14 122.2 . . ?
C7 N1 C6 112.27(18) . . ?
C7 N1 C1 112.35(19) . . ?
C6 N1 C1 114.4(2) . . ?
C11 N2 C2 113.98(19) . . ?
C11 N2 C3 114.4(2) . . ?
C2 N2 C3 115.5(2) . . ?
C5 N3 C4 115.5(2) . . ?
C5 N3 H3M 108.2(18) . . ?
C4 N3 H3M 101.8(17) . . ?
C5 N3 H3N 109.3(17) . . ?
C4 N3 H3N 108.1(18) . . ?
H3M N3 H3N 114(2) . . ?
C8 N4 C10 109.8(2) . . ?
C12 N5 C14 110.5(2) . . ?
C9 S1 C8 88.96(14) . . ?
C13 S2 C12 89.55(13) . . ?
H1V O1 H1W 106(3) . . ?

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
N3 H3M N2 0.913(16) 2.15(2) 2.725(3) 120(2) .
N3 H3M N1 0.913(16) 2.25(3) 2.783(3) 117(2) .
N3 H3N Cl1 0.901(16) 2.239(18) 3.101(2) 160(2) 2_655
O1 H1V Cl1 0.850(18) 2.294(19) 3.141(3) 175(4) .
O1 H1W Cl1 0.864(18) 2.40(2) 3.222(3) 160(4) 3_656


#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
Contents of res here
TITL MLFeq4-b at 170 K in P2(1)/c
CELL  0.71073  14.6589   9.9797  12.7245   90.000  108.155   90.000
ZERR     4.00   0.0005   0.0004   0.0004    0.000    0.003    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    S    CL   O
UNIT  56   96   20   8    4    4
MERG   2
SHEL 13 0.8
DFIX 0.92  N3 H3M N3 H3N
DANG 1.48  H3M H3N
SADI 0.1   C4 H3M C5 H3M C4 H3N C5 H3N
DFIX 0.85  O1 H1V O1 H1W
DANG 1.34  H1V H1W
EQIV $1  -x+1, y+1/2, -z+1/2
EQIV $2  -x+1, -y, -z+1
HTAB  N3  N2
HTAB  N3  N1
HTAB  N3  Cl1_$1
HTAB  O1  Cl1
HTAB  O1  Cl1_$2
FMAP   2
PLAN   25
SIZE     0.06   0.07   0.31
ACTA
BOND   $H
L.S.   4
TEMP  -103.00
WGHT    0.045300
FVAR       1.15955
MOLE    1
C1    1    0.253031    0.292047    0.260202    11.00000    0.02780    0.02674 =
         0.02336    0.00190    0.00733   -0.00103
AFIX  23
H1A   2    0.321724    0.270869    0.295949    11.00000   -1.20000
H1B   2    0.215463    0.209368    0.259258    11.00000   -1.20000
AFIX   0
C2    1    0.222030    0.399361    0.326391    11.00000    0.02848    0.03109 =
         0.02454    0.00060    0.01036   -0.00108
AFIX  23
H2A   2    0.152139    0.414674    0.293842    11.00000   -1.20000
H2B   2    0.234089    0.367234    0.403136    11.00000   -1.20000
AFIX   0
C3    1    0.377473    0.521698    0.381622    11.00000    0.02775    0.03212 =
         0.02660   -0.00393    0.00646   -0.00102
AFIX  23
H3A   2    0.398740    0.427554    0.396966    11.00000   -1.20000
H3B   2    0.395272    0.571030    0.452638    11.00000   -1.20000
AFIX   0
C4    1    0.425882    0.585196    0.304076    11.00000    0.02961    0.03755 =
         0.03428   -0.00877    0.01067   -0.01017
AFIX  23
H4A   2    0.418080    0.683742    0.303869    11.00000   -1.20000
H4B   2    0.495406    0.564622    0.329867    11.00000   -1.20000
AFIX   0
C5    1    0.408410    0.391097    0.171793    11.00000    0.02715    0.03599 =
         0.02846    0.00151    0.01218    0.00193
AFIX  23
H5A   2    0.437494    0.346733    0.244112    11.00000   -1.20000
H5B   2    0.456608    0.391962    0.131918    11.00000   -1.20000
AFIX   0
C6    1    0.320574    0.313165    0.105153    11.00000    0.02712    0.03226 =
         0.02447   -0.00305    0.00954    0.00235
AFIX  23
H6A   2    0.303351    0.340014    0.026484    11.00000   -1.20000
H6B   2    0.335747    0.216253    0.109970    11.00000   -1.20000
AFIX   0
C7    1    0.148201    0.287832    0.068754    11.00000    0.02931    0.02922 =
         0.02651   -0.00126    0.00899   -0.00149
AFIX  23
H7A   2    0.099392    0.281741    0.107587    11.00000   -1.20000
H7B   2    0.158341    0.196672    0.043788    11.00000   -1.20000
AFIX   0
C8    1    0.111816    0.377053   -0.029510    11.00000    0.02243    0.03363 =
         0.02893   -0.00354    0.00995   -0.00120
C9    1    0.060718    0.566121   -0.151889    11.00000    0.02230    0.04186 =
         0.03424    0.00911    0.00585    0.00519
AFIX  43
H9    2    0.044744    0.649089   -0.189777    11.00000   -1.20000
AFIX   0
C10   1    0.039058    0.444560   -0.199032    11.00000    0.02972    0.04328 =
         0.02784    0.00221    0.00966    0.00130
AFIX  43
H10   2    0.005874    0.434184   -0.275660    11.00000   -1.20000
AFIX   0
C11   1    0.225894    0.641701    0.360954    11.00000    0.03107    0.02462 =
         0.02832   -0.00027    0.00827    0.00117
AFIX  23
H11A  2    0.166783    0.662502    0.299735    11.00000   -1.20000
H11B  2    0.269105    0.720096    0.370515    11.00000   -1.20000
AFIX   0
C12   1    0.199395    0.623535    0.465764    11.00000    0.02983    0.02242 =
         0.02868   -0.00351    0.00834    0.00019
C13   1    0.190350    0.589969    0.650918    11.00000    0.03802    0.03306 =
         0.02611   -0.00466    0.01387   -0.00319
AFIX  43
H13   2    0.198205    0.576016    0.727088    11.00000   -1.20000
AFIX   0
C14   1    0.105732    0.600217    0.571748    11.00000    0.03412    0.03680 =
         0.03216   -0.00188    0.01564   -0.00100
AFIX  43
H14   2    0.046488    0.594603    0.587208    11.00000   -1.20000
AFIX   0
N1    3    0.238346    0.337281    0.145608    11.00000    0.02318    0.02949 =
         0.02306   -0.00049    0.00836    0.00011
N2    3    0.272760    0.526637    0.328730    11.00000    0.02185    0.02567 =
         0.02659   -0.00099    0.00765    0.00081
N3    3    0.381563    0.531512    0.189804    11.00000    0.02828    0.03290 =
         0.03071    0.00051    0.01378   -0.00345
N4    3    0.067945    0.335880   -0.129381    11.00000    0.02931    0.03482 =
         0.02705   -0.00506    0.00847   -0.00095
N5    3    0.110131    0.619623    0.465338    11.00000    0.03071    0.03342 =
         0.02925   -0.00109    0.00973    0.00030
S1    4    0.121149    0.549487   -0.013928    11.00000    0.03536    0.02987 =
         0.03275   -0.00098    0.00789   -0.00192
S2    4    0.282358    0.605424    0.596222    11.00000    0.02982    0.04845 =
         0.02716   -0.00114    0.00894   -0.00080
H3M   2    0.317779    0.532872    0.183434    11.00000   -1.20000
H3N   2    0.397611    0.586391    0.142162    11.00000   -1.20000
MOLE    2
CL1   5    0.512092    0.204543    0.437666    11.00000    0.03615    0.03350 =
         0.03515   -0.00016    0.01400    0.00365
MOLE    3
O1    6    0.647303    0.029196    0.628000    11.00000    0.04798    0.06547 =
         0.06666    0.01744   -0.01558   -0.01378
H1V   2    0.613016    0.080940    0.578224    11.00000   -1.50000
H1W   2    0.616230   -0.045541    0.621604    11.00000   -1.50000
HKLF    4
 
REM  MLFeq4-b at 170 K in P2(1)/c
REM R1 =  0.0488 for   2612 Fo > 4sig(Fo)  and  0.0713 for all   3606 data
REM    220 parameters refined using     12 restraints
 
END
 
WGHT      0.0451      0.0000
REM Highest difference peak  0.456,  deepest hole -0.384,  1-sigma level  0.081
Q1    1   0.2348  0.6039  0.6308  11.00000  0.05    0.46
Q2    1   0.0950  0.5551 -0.0995  11.00000  0.05    0.38
Q3    1   0.3909  0.6898  0.2803  11.00000  0.05    0.34
Q4    1   0.3937  0.5536  0.2543  11.00000  0.05    0.34
Q5    1   0.4588  0.2017  0.4722  11.00000  0.05    0.34
Q6    1   0.2354  0.5866  0.7494  11.00000  0.05    0.33
Q7    1   0.0564  0.2550 -0.1536  11.00000  0.05    0.31
Q8    1   0.1795  0.5560 -0.0459  11.00000  0.05    0.30
Q9    1   0.2809  0.3244  0.1190  11.00000  0.05    0.30
Q10   1   0.0701  0.5533  0.0224  11.00000  0.05    0.28
Q11   1   0.2822  0.4925  0.5915  11.00000  0.05    0.28
Q12   1   0.2554  0.3913  0.2866  11.00000  0.05    0.28
Q13   1   0.4242  0.5207  0.1646  11.00000  0.05    0.28
Q14   1   0.1507  0.5487  0.6249  11.00000  0.05    0.28
Q15   1   0.5654  0.2025  0.3971  11.00000  0.05    0.28
Q16   1   0.2430  0.6285  0.4214  11.00000  0.05    0.27
Q17   1   0.2436  0.6312  0.5165  11.00000  0.05    0.27
Q18   1   0.2145  0.3006  0.3096  11.00000  0.05    0.27
Q19   1   0.4116  0.5208  0.3487  11.00000  0.05    0.26
Q20   1   0.0205  0.7664 -0.1977  11.00000  0.05    0.26
Q21   1   0.2407  0.3152  0.2021  11.00000  0.05    0.25
Q22   1   0.3032  0.5234  0.3563  11.00000  0.05    0.25
Q23   1   0.2427  0.5636  0.3412  11.00000  0.05    0.25
Q24   1   0.0509  0.3208 -0.2040  11.00000  0.05    0.25
Q25   1   0.0273  0.5762 -0.1856  11.00000  0.05    0.25
;

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
