# 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_MAHAKBDM
_database_code_depnum_ccdc_archive 'CCDC 1417460'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-07-15T13:43:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H42 Cu2 N4 O6 P2 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H46 Cl4 Cu2 N4 O6 P2 S2'
_chemical_formula_weight         1193.85
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7936(11)
_cell_length_b                   15.2603(18)
_cell_length_c                   17.4290(18)
_cell_angle_alpha                84.484(5)
_cell_angle_beta                 86.573(5)
_cell_angle_gamma                79.910(5)
_cell_volume                     2550.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.790


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_number            29666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             29666
_reflns_number_gt                23820
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   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)+(0.0651P)²+80.7667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         29666
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1122
_refine_ls_wR_factor_ref         0.3167
_refine_ls_wR_factor_gt          0.3091
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.471
_refine_diff_density_min         -3.623
_refine_diff_density_rms         0.307

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60761(10) 0.82671(6) 0.05830(5) 0.0163(2) Uani 1 1 d . . .
S1 S 0.5658(2) 0.69967(13) 0.20110(11) 0.0192(4) Uani 1 1 d . . .
O1 O 0.4816(6) 0.6719(4) 0.2666(3) 0.0261(13) Uani 1 1 d . . .
O2 O 0.6996(6) 0.7196(4) 0.2199(3) 0.0262(13) Uani 1 1 d . . .
O3 O 0.4886(6) 0.7732(3) 0.1514(3) 0.0219(12) Uani 1 1 d . . .
P1 P 0.76701(19) 0.70907(12) 0.04193(10) 0.0132(4) Uani 1 1 d . . .
C1 C 0.9295(8) 0.6905(5) 0.0912(4) 0.0189(16) Uani 1 1 d . . .
C2 C 1.0050(9) 0.7608(6) 0.0883(5) 0.0267(18) Uani 1 1 d . . .
H2 H 0.9662 0.8178 0.0649 0.032 Uiso 1 1 calc R . .
C3 C 1.1333(10) 0.7493(6) 0.1184(5) 0.035(2) Uani 1 1 d . . .
H3 H 1.183 0.7977 0.1156 0.042 Uiso 1 1 calc R . .
C4 C 1.1919(9) 0.6646(7) 0.1538(6) 0.042(3) Uani 1 1 d . . .
H4 H 1.28 0.6563 0.1759 0.05 Uiso 1 1 calc R . .
C5 C 1.1202(10) 0.5947(7) 0.1557(5) 0.038(2) Uani 1 1 d . . .
H5 H 1.1594 0.5372 0.1778 0.045 Uiso 1 1 calc R . .
C6 C 0.9907(9) 0.6092(6) 0.1251(5) 0.0267(18) Uani 1 1 d . . .
H6 H 0.9415 0.5605 0.1276 0.032 Uiso 1 1 calc R . .
C7 C 0.8321(9) 0.6882(6) -0.0575(5) 0.0282(8) Uani 1 1 d . . .
C8 C 0.7345(9) 0.7007(6) -0.1144(4) 0.0282(8) Uani 1 1 d . . .
H8 H 0.6385 0.7176 -0.1014 0.034 Uiso 1 1 calc R . .
C9 C 0.7797(9) 0.6883(6) -0.1903(5) 0.0282(8) Uani 1 1 d . . .
H9 H 0.7131 0.6942 -0.2287 0.034 Uiso 1 1 calc R . .
C10 C 0.9181(9) 0.6676(6) -0.2109(5) 0.0282(8) Uani 1 1 d . . .
H10 H 0.9473 0.6616 -0.2634 0.034 Uiso 1 1 calc R . .
C11 C 1.0151(9) 0.6555(6) -0.1543(4) 0.0282(8) Uani 1 1 d . . .
H11 H 1.1113 0.641 -0.1677 0.034 Uiso 1 1 calc R . .
C12 C 0.9714(9) 0.6647(6) -0.0793(5) 0.0282(8) Uani 1 1 d . . .
H12 H 1.0383 0.6546 -0.0407 0.034 Uiso 1 1 calc R . .
C13 C 0.6902(7) 0.6094(4) 0.0730(4) 0.0142(15) Uani 1 1 d . . .
C14 C 0.7137(8) 0.5350(5) 0.0320(5) 0.0218(17) Uani 1 1 d . . .
H14 H 0.7711 0.5354 -0.0139 0.026 Uiso 1 1 calc R . .
C15 C 0.6571(9) 0.4610(5) 0.0553(5) 0.0288(19) Uani 1 1 d . . .
H15 H 0.6739 0.4111 0.0254 0.035 Uiso 1 1 calc R . .
C16 C 0.5756(9) 0.4586(6) 0.1223(5) 0.031(2) Uani 1 1 d . . .
H16 H 0.5359 0.4071 0.1387 0.037 Uiso 1 1 calc R . .
C17 C 0.5514(8) 0.5323(5) 0.1664(5) 0.0270(19) Uani 1 1 d . . .
H17 H 0.496 0.5302 0.2129 0.032 Uiso 1 1 calc R . .
C18 C 0.6066(8) 0.6073(5) 0.1431(4) 0.0166(15) Uani 1 1 d . . .
N21 N 0.4543(6) 0.8930(4) -0.0163(3) 0.0126(12) Uani 1 1 d . . .
C22 C 0.3722(7) 0.8638(5) -0.0617(4) 0.0136(14) Uani 1 1 d . . .
C23 C 0.3598(8) 0.7671(5) -0.0495(5) 0.0231(17) Uani 1 1 d . . .
H23A H 0.4116 0.7393 -0.0045 0.035 Uiso 1 1 calc R . .
H23B H 0.3978 0.737 -0.0952 0.035 Uiso 1 1 calc R . .
H23C H 0.2618 0.7615 -0.0406 0.035 Uiso 1 1 calc R . .
C24 C 0.3014(8) 0.9193(5) -0.1182(4) 0.0170(15) Uani 1 1 d . . .
H24 H 0.2492 0.8959 -0.1531 0.02 Uiso 1 1 calc R . .
N25 N 0.6172(6) 0.9584(4) 0.0754(3) 0.0146(12) Uani 1 1 d . . .
C26 C 0.5461(7) 1.0182(4) 0.0253(4) 0.0109(13) Uani 1 1 d . . .
C27 C 0.6935(8) 0.9910(5) 0.1239(4) 0.0161(15) Uani 1 1 d . . .
C28 C 0.7682(9) 0.9252(5) 0.1845(4) 0.027(2) Uani 1 1 d . . .
H28A H 0.7102 0.8805 0.2027 0.041 Uiso 1 1 calc R . .
H28B H 0.7865 0.9571 0.228 0.041 Uiso 1 1 calc R . .
H28C H 0.8564 0.8954 0.1622 0.041 Uiso 1 1 calc R . .
Cu2 Cu 0.63086(9) 0.33808(6) 0.44815(5) 0.0155(2) Uani 1 1 d . . .
S2 S 0.61912(19) 0.24197(12) 0.30132(10) 0.0168(4) Uani 1 1 d . . .
O11 O 0.7582(6) 0.2607(4) 0.2837(3) 0.0280(13) Uani 1 1 d . . .
O12 O 0.5447(6) 0.2278(4) 0.2354(3) 0.0262(13) Uani 1 1 d . . .
O13 O 0.5345(5) 0.3069(3) 0.3500(3) 0.0198(12) Uani 1 1 d . . .
P2 P 0.78706(19) 0.21770(12) 0.46457(11) 0.0133(4) Uani 1 1 d . . .
C51 C 0.8354(7) 0.1767(5) 0.5623(4) 0.0166(15) Uani 1 1 d . . .
C52 C 0.7430(9) 0.1964(5) 0.6233(4) 0.0259(19) Uani 1 1 d . . .
H52 H 0.6552 0.2323 0.6136 0.031 Uiso 1 1 calc R . .
C53 C 0.7749(8) 0.1649(6) 0.6994(5) 0.0264(18) Uani 1 1 d . . .
H53 H 0.7084 0.1791 0.7402 0.032 Uiso 1 1 calc R . .
C54 C 0.9006(10) 0.1142(6) 0.7154(4) 0.032(2) Uani 1 1 d . . .
H54 H 0.9223 0.0929 0.7671 0.039 Uiso 1 1 calc R . .
C55 C 0.9957(9) 0.0943(6) 0.6553(5) 0.029(2) Uani 1 1 d . . .
H55 H 1.085 0.061 0.6659 0.035 Uiso 1 1 calc R . .
C56 C 0.9630(9) 0.1220(5) 0.5799(5) 0.0268(18) Uani 1 1 d . . .
H56 H 1.0276 0.1039 0.5392 0.032 Uiso 1 1 calc R . .
C57 C 0.9610(7) 0.2096(4) 0.4178(4) 0.0153(15) Uani 1 1 d . . .
C58 C 1.0367(9) 0.2746(6) 0.4288(5) 0.0267(19) Uani 1 1 d . . .
H58 H 0.9947 0.325 0.455 0.032 Uiso 1 1 calc R . .
C59 C 1.1750(10) 0.2671(7) 0.4018(6) 0.040(2) Uani 1 1 d . . .
H59 H 1.2256 0.3137 0.4072 0.049 Uiso 1 1 calc R . .
C60 C 1.2377(10) 0.1922(7) 0.3674(6) 0.044(3) Uani 1 1 d . . .
H60 H 1.3339 0.1845 0.3529 0.053 Uiso 1 1 calc R . .
C61 C 1.1597(9) 0.1274(6) 0.3537(5) 0.030(2) Uani 1 1 d . . .
H61 H 1.201 0.0781 0.3261 0.035 Uiso 1 1 calc R . .
C62 C 1.0236(8) 0.1348(5) 0.3800(4) 0.0215(17) Uani 1 1 d . . .
H62 H 0.972 0.0892 0.3726 0.026 Uiso 1 1 calc R . .
C63 C 0.7099(7) 0.1263(4) 0.4319(4) 0.0123(10) Uani 1 1 d . . .
C64 C 0.7224(7) 0.0438(5) 0.4754(4) 0.0180(16) Uani 1 1 d . . .
H64 H 0.7728 0.0337 0.5212 0.022 Uiso 1 1 calc R . .
C65 C 0.6596(9) -0.0243(5) 0.4509(5) 0.0278(19) Uani 1 1 d . . .
H65 H 0.665 -0.0796 0.4816 0.033 Uiso 1 1 calc R . .
C66 C 0.5898(9) -0.0118(5) 0.3825(5) 0.0244(18) Uani 1 1 d . . .
H66 H 0.5471 -0.058 0.3667 0.029 Uiso 1 1 calc R . .
C67 C 0.5834(8) 0.0685(5) 0.3377(5) 0.0194(16) Uani 1 1 d . . .
H67 H 0.5378 0.0763 0.2904 0.023 Uiso 1 1 calc R . .
C68 C 0.6419(7) 0.1382(4) 0.3603(4) 0.0123(10) Uani 1 1 d . . .
N71 N 0.6377(6) 0.4731(4) 0.4289(3) 0.0141(12) Uani 1 1 d . . .
C72 C 0.7234(7) 0.5154(4) 0.3809(4) 0.0143(14) Uani 1 1 d . . .
C73 C 0.8152(9) 0.4627(5) 0.3243(5) 0.0263(19) Uani 1 1 d . . .
H73A H 0.9089 0.4461 0.3437 0.039 Uiso 1 1 calc R . .
H73B H 0.8187 0.4988 0.2748 0.039 Uiso 1 1 calc R . .
H73C H 0.7782 0.4085 0.3172 0.039 Uiso 1 1 calc R . .
N74 N 0.4625(6) 0.3887(4) 0.5225(3) 0.0142(12) Uani 1 1 d . . .
C75 C 0.4516(7) 0.4763(5) 0.5258(4) 0.0159(11) Uani 1 1 d . . .
C76 C 0.3748(7) 0.3452(5) 0.5669(4) 0.0137(14) Uani 1 1 d . . .
C77 C 0.3820(9) 0.2490(5) 0.5649(5) 0.0261(18) Uani 1 1 d . . .
H77A H 0.4425 0.2284 0.5211 0.039 Uiso 1 1 calc R . .
H77B H 0.2887 0.2361 0.5594 0.039 Uiso 1 1 calc R . .
H77C H 0.4196 0.218 0.6129 0.039 Uiso 1 1 calc R . .
C78 C 0.2809(7) 0.3945(5) 0.6180(4) 0.0159(11) Uani 1 1 d . . .
H78 H 0.2203 0.365 0.6519 0.019 Uiso 1 1 calc R . .
C101 C 0.8437(13) 0.9138(7) 0.8556(8) 0.069(4) Uani 1 1 d . . .
H10A H 0.906 0.9077 0.8089 0.083 Uiso 1 1 calc R . .
H10B H 0.8348 0.8529 0.8782 0.083 Uiso 1 1 calc R . .
Cl11 Cl 0.6842(3) 0.9686(3) 0.82921(17) 0.0698(10) Uani 1 1 d . . .
Cl12 Cl 0.9205(4) 0.9667(3) 0.92217(19) 0.0775(11) Uani 1 1 d . . .
C111 C 0.2198(15) 0.5822(8) 0.3635(8) 0.077(4) Uani 1 1 d . . .
H11A H 0.1893 0.6189 0.3157 0.093 Uiso 1 1 calc R . .
H11B H 0.2781 0.6149 0.3908 0.093 Uiso 1 1 calc R . .
Cl21 Cl 0.3146(3) 0.48066(16) 0.34090(14) 0.0414(6) Uani 1 1 d . . .
Cl22 Cl 0.0767(4) 0.5634(5) 0.4218(4) 0.179(4) Uani 1 1 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
Cu1 N25 2.078(6) . ?
Cu1 N21 2.102(6) . ?
Cu1 O3 2.125(5) . ?
Cu1 P1 2.192(2) . ?
S1 O1 1.442(6) . ?
S1 O2 1.459(6) . ?
S1 O3 1.474(5) . ?
S1 C18 1.787(7) . ?
P1 C1 1.819(7) . ?
P1 C13 1.834(7) . ?
P1 C7 1.848(8) . ?
C1 C6 1.374(11) . ?
C1 C2 1.403(11) . ?
C2 C3 1.367(12) . ?
C2 H2 0.95 . ?
C3 C4 1.417(13) . ?
C3 H3 0.95 . ?
C4 C5 1.372(14) . ?
C4 H4 0.95 . ?
C5 C6 1.379(12) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.387(11) . ?
C7 C8 1.395(11) . ?
C8 C9 1.389(10) . ?
C8 H8 0.95 . ?
C9 C10 1.372(11) . ?
C9 H9 0.95 . ?
C10 C11 1.387(11) . ?
C10 H10 0.95 . ?
C11 C12 1.363(10) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.377(10) . ?
C13 C18 1.431(10) . ?
C14 C15 1.361(11) . ?
C14 H14 0.95 . ?
C15 C16 1.375(12) . ?
C15 H15 0.95 . ?
C16 C17 1.400(11) . ?
C16 H16 0.95 . ?
C17 C18 1.366(10) . ?
C17 H17 0.95 . ?
N21 C22 1.320(9) . ?
N21 C26 1.349(8) 2_675 ?
C22 C24 1.373(10) . ?
C22 C23 1.496(10) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C27 1.372(10) 2_675 ?
C24 H24 0.95 . ?
N25 C26 1.334(9) . ?
N25 C27 1.344(9) . ?
C26 N21 1.349(8) 2_675 ?
C26 C26 1.503(13) 2_675 ?
C27 C24 1.372(10) 2_675 ?
C27 C28 1.514(10) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
Cu2 N71 2.068(6) . ?
Cu2 N74 2.118(6) . ?
Cu2 O13 2.133(5) . ?
Cu2 P2 2.1825(19) . ?
S2 O11 1.449(6) . ?
S2 O12 1.450(5) . ?
S2 O13 1.476(5) . ?
S2 C68 1.790(7) . ?
P2 C51 1.817(8) . ?
P2 C57 1.833(7) . ?
P2 C63 1.848(7) . ?
C51 C52 1.375(10) . ?
C51 C56 1.409(10) . ?
C52 C53 1.400(11) . ?
C52 H52 0.95 . ?
C53 C54 1.364(11) . ?
C53 H53 0.95 . ?
C54 C55 1.381(11) . ?
C54 H54 0.95 . ?
C55 C56 1.379(11) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 C58 1.372(11) . ?
C57 C62 1.402(9) . ?
C58 C59 1.397(12) . ?
C58 H58 0.95 . ?
C59 C60 1.373(14) . ?
C59 H59 0.95 . ?
C60 C61 1.396(14) . ?
C60 H60 0.95 . ?
C61 C62 1.372(11) . ?
C61 H61 0.95 . ?
C62 H62 0.95 . ?
C63 C64 1.396(10) . ?
C63 C68 1.431(10) . ?
C64 C65 1.407(10) . ?
C64 H64 0.95 . ?
C65 C66 1.391(12) . ?
C65 H65 0.95 . ?
C66 C67 1.382(11) . ?
C66 H66 0.95 . ?
C67 C68 1.390(10) . ?
C67 H67 0.95 . ?
N71 C75 1.335(8) 2_666 ?
N71 C72 1.351(9) . ?
C72 C78 1.370(9) 2_666 ?
C72 C73 1.490(9) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
N74 C75 1.329(8) . ?
N74 C76 1.340(9) . ?
C75 N71 1.335(8) 2_666 ?
C75 C75 1.498(15) 2_666 ?
C76 C78 1.412(9) . ?
C76 C77 1.462(10) . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 C72 1.370(9) 2_666 ?
C78 H78 0.95 . ?
C101 Cl11 1.704(11) . ?
C101 Cl12 1.749(12) . ?
C101 H10A 0.99 . ?
C101 H10B 0.99 . ?
C111 Cl21 1.728(12) . ?
C111 Cl22 1.730(16) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N25 Cu1 N21 80.3(2) . . ?
N25 Cu1 O3 108.7(2) . . ?
N21 Cu1 O3 102.6(2) . . ?
N25 Cu1 P1 133.00(17) . . ?
N21 Cu1 P1 129.63(16) . . ?
O3 Cu1 P1 99.38(15) . . ?
O1 S1 O2 114.8(3) . . ?
O1 S1 O3 112.0(3) . . ?
O2 S1 O3 111.5(3) . . ?
O1 S1 C18 106.9(3) . . ?
O2 S1 C18 105.2(3) . . ?
O3 S1 C18 105.6(3) . . ?
S1 O3 Cu1 115.1(3) . . ?
C1 P1 C13 104.1(3) . . ?
C1 P1 C7 100.5(4) . . ?
C13 P1 C7 102.4(4) . . ?
C1 P1 Cu1 121.5(2) . . ?
C13 P1 Cu1 107.9(2) . . ?
C7 P1 Cu1 118.1(3) . . ?
C6 C1 C2 117.0(7) . . ?
C6 C1 P1 124.3(6) . . ?
C2 C1 P1 118.4(6) . . ?
C3 C2 C1 121.5(8) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.7(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.2(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 123.2(9) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C12 C7 C8 118.4(7) . . ?
C12 C7 P1 124.2(6) . . ?
C8 C7 P1 117.3(6) . . ?
C9 C8 C7 119.1(8) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.5(8) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 122.1(8) . . ?
C11 C12 H12 119 . . ?
C7 C12 H12 119 . . ?
C14 C13 C18 118.6(7) . . ?
C14 C13 P1 122.0(6) . . ?
C18 C13 P1 119.4(5) . . ?
C15 C14 C13 122.0(8) . . ?
C15 C14 H14 119 . . ?
C13 C14 H14 119 . . ?
C14 C15 C16 119.9(8) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 118.9(7) . . ?
C17 C18 S1 117.8(6) . . ?
C13 C18 S1 123.2(5) . . ?
C22 N21 C26 115.2(6) . 2_675 ?
C22 N21 Cu1 132.5(5) . . ?
C26 N21 Cu1 111.8(4) 2_675 . ?
N21 C22 C24 121.7(7) . . ?
N21 C22 C23 117.2(6) . . ?
C24 C22 C23 121.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C22 119.5(7) 2_675 . ?
C27 C24 H24 120.2 2_675 . ?
C22 C24 H24 120.2 . . ?
C26 N25 C27 116.1(6) . . ?
C26 N25 Cu1 113.8(4) . . ?
C27 N25 Cu1 129.8(5) . . ?
N25 C26 N21 127.2(6) . 2_675 ?
N25 C26 C26 115.7(7) . 2_675 ?
N21 C26 C26 117.1(7) 2_675 2_675 ?
N25 C27 C24 120.1(7) . 2_675 ?
N25 C27 C28 117.1(6) . . ?
C24 C27 C28 122.9(7) 2_675 . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N71 Cu2 N74 80.4(2) . . ?
N71 Cu2 O13 104.8(2) . . ?
N74 Cu2 O13 104.2(2) . . ?
N71 Cu2 P2 134.48(18) . . ?
N74 Cu2 P2 129.64(17) . . ?
O13 Cu2 P2 99.49(14) . . ?
O11 S2 O12 115.2(3) . . ?
O11 S2 O13 112.9(3) . . ?
O12 S2 O13 111.6(3) . . ?
O11 S2 C68 105.1(3) . . ?
O12 S2 C68 105.9(3) . . ?
O13 S2 C68 105.0(3) . . ?
S2 O13 Cu2 116.4(3) . . ?
C51 P2 C57 99.0(3) . . ?
C51 P2 C63 103.3(3) . . ?
C57 P2 C63 106.4(3) . . ?
C51 P2 Cu2 118.4(2) . . ?
C57 P2 Cu2 121.9(2) . . ?
C63 P2 Cu2 106.0(2) . . ?
C52 C51 C56 116.7(7) . . ?
C52 C51 P2 119.8(6) . . ?
C56 C51 P2 123.5(6) . . ?
C51 C52 C53 121.7(8) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 120.7(8) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 118.7(8) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 120.9(8) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 121.1(8) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C58 C57 C62 119.7(7) . . ?
C58 C57 P2 117.6(6) . . ?
C62 C57 P2 122.2(6) . . ?
C57 C58 C59 120.3(8) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.9(9) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 119.8(9) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.3(8) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 119.8(8) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
C64 C63 C68 119.4(6) . . ?
C64 C63 P2 120.2(6) . . ?
C68 C63 P2 120.4(5) . . ?
C63 C64 C65 119.5(8) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 121.0(8) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C65 119.2(7) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 121.7(7) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 119.0(6) . . ?
C67 C68 S2 118.4(6) . . ?
C63 C68 S2 122.5(5) . . ?
C75 N71 C72 116.7(6) 2_666 . ?
C75 N71 Cu2 113.8(5) 2_666 . ?
C72 N71 Cu2 129.4(5) . . ?
N71 C72 C78 120.1(6) . 2_666 ?
N71 C72 C73 118.2(6) . . ?
C78 C72 C73 121.6(7) 2_666 . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 N74 C76 118.5(6) . . ?
C75 N74 Cu2 111.6(5) . . ?
C76 N74 Cu2 129.7(5) . . ?
N74 C75 N71 126.3(7) . 2_666 ?
N74 C75 C75 117.6(7) . 2_666 ?
N71 C75 C75 116.2(7) 2_666 2_666 ?
N74 C76 C78 117.9(6) . . ?
N74 C76 C77 120.6(6) . . ?
C78 C76 C77 121.4(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 C76 120.4(7) 2_666 . ?
C72 C78 H78 119.8 2_666 . ?
C76 C78 H78 119.8 . . ?
Cl11 C101 Cl12 114.1(7) . . ?
Cl11 C101 H10A 108.7 . . ?
Cl12 C101 H10A 108.7 . . ?
Cl11 C101 H10B 108.7 . . ?
Cl12 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
Cl21 C111 Cl22 109.1(8) . . ?
Cl21 C111 H11A 109.9 . . ?
Cl22 C111 H11A 109.9 . . ?
Cl21 C111 H11B 109.9 . . ?
Cl22 C111 H11B 109.9 . . ?
H11A C111 H11B 108.3 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 O3 Cu1 175.1(3) . . . . ?
O2 S1 O3 Cu1 44.8(4) . . . . ?
C18 S1 O3 Cu1 -68.9(4) . . . . ?
N25 Cu1 O3 S1 -114.9(3) . . . . ?
N21 Cu1 O3 S1 161.2(3) . . . . ?
P1 Cu1 O3 S1 26.8(3) . . . . ?
N25 Cu1 P1 C1 35.1(4) . . . . ?
N21 Cu1 P1 C1 153.4(4) . . . . ?
O3 Cu1 P1 C1 -91.5(3) . . . . ?
N25 Cu1 P1 C13 155.0(3) . . . . ?
N21 Cu1 P1 C13 -86.7(3) . . . . ?
O3 Cu1 P1 C13 28.3(3) . . . . ?
N25 Cu1 P1 C7 -89.7(4) . . . . ?
N21 Cu1 P1 C7 28.6(4) . . . . ?
O3 Cu1 P1 C7 143.7(4) . . . . ?
C13 P1 C1 C6 15.6(7) . . . . ?
C7 P1 C1 C6 -90.2(7) . . . . ?
Cu1 P1 C1 C6 137.2(6) . . . . ?
C13 P1 C1 C2 -171.1(6) . . . . ?
C7 P1 C1 C2 83.2(7) . . . . ?
Cu1 P1 C1 C2 -49.4(7) . . . . ?
C6 C1 C2 C3 -0.6(12) . . . . ?
P1 C1 C2 C3 -174.4(6) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C3 C4 C5 C6 -1.9(15) . . . . ?
C2 C1 C6 C5 0.2(12) . . . . ?
P1 C1 C6 C5 173.6(7) . . . . ?
C4 C5 C6 C1 1.1(14) . . . . ?
C1 P1 C7 C12 0.3(9) . . . . ?
C13 P1 C7 C12 -106.9(8) . . . . ?
Cu1 P1 C7 C12 134.9(7) . . . . ?
C1 P1 C7 C8 -176.9(7) . . . . ?
C13 P1 C7 C8 75.9(7) . . . . ?
Cu1 P1 C7 C8 -42.3(8) . . . . ?
C12 C7 C8 C9 0.8(13) . . . . ?
P1 C7 C8 C9 178.1(7) . . . . ?
C7 C8 C9 C10 -2.8(14) . . . . ?
C8 C9 C10 C11 2.5(14) . . . . ?
C9 C10 C11 C12 -0.2(13) . . . . ?
C10 C11 C12 C7 -1.8(14) . . . . ?
C8 C7 C12 C11 1.5(14) . . . . ?
P1 C7 C12 C11 -175.7(7) . . . . ?
C1 P1 C13 C14 -91.7(7) . . . . ?
C7 P1 C13 C14 12.7(7) . . . . ?
Cu1 P1 C13 C14 138.0(6) . . . . ?
C1 P1 C13 C18 86.4(6) . . . . ?
C7 P1 C13 C18 -169.2(6) . . . . ?
Cu1 P1 C13 C18 -43.9(6) . . . . ?
C18 C13 C14 C15 1.6(11) . . . . ?
P1 C13 C14 C15 179.7(6) . . . . ?
C13 C14 C15 C16 -1.1(13) . . . . ?
C14 C15 C16 C17 -0.1(14) . . . . ?
C15 C16 C17 C18 0.7(14) . . . . ?
C16 C17 C18 C13 -0.2(12) . . . . ?
C16 C17 C18 S1 178.0(7) . . . . ?
C14 C13 C18 C17 -1.0(11) . . . . ?
P1 C13 C18 C17 -179.1(6) . . . . ?
C14 C13 C18 S1 -179.0(6) . . . . ?
P1 C13 C18 S1 2.8(9) . . . . ?
O1 S1 C18 C17 2.5(7) . . . . ?
O2 S1 C18 C17 125.0(6) . . . . ?
O3 S1 C18 C17 -117.0(6) . . . . ?
O1 S1 C18 C13 -179.5(6) . . . . ?
O2 S1 C18 C13 -57.0(7) . . . . ?
O3 S1 C18 C13 61.1(7) . . . . ?
N25 Cu1 N21 C22 -179.6(7) . . . . ?
O3 Cu1 N21 C22 -72.5(6) . . . . ?
P1 Cu1 N21 C22 41.2(7) . . . . ?
N25 Cu1 N21 C26 9.6(4) . . . 2_675 ?
O3 Cu1 N21 C26 116.7(4) . . . 2_675 ?
P1 Cu1 N21 C26 -129.6(4) . . . 2_675 ?
C26 N21 C22 C24 5.3(9) 2_675 . . . ?
Cu1 N21 C22 C24 -165.2(5) . . . . ?
C26 N21 C22 C23 -175.0(6) 2_675 . . . ?
Cu1 N21 C22 C23 14.5(10) . . . . ?
N21 C22 C24 C27 -5.4(11) . . . 2_675 ?
C23 C22 C24 C27 174.8(7) . . . 2_675 ?
N21 Cu1 N25 C26 -10.6(5) . . . . ?
O3 Cu1 N25 C26 -110.7(5) . . . . ?
P1 Cu1 N25 C26 125.9(4) . . . . ?
N21 Cu1 N25 C27 176.4(7) . . . . ?
O3 Cu1 N25 C27 76.3(7) . . . . ?
P1 Cu1 N25 C27 -47.1(7) . . . . ?
C27 N25 C26 N21 2.2(10) . . . 2_675 ?
Cu1 N25 C26 N21 -171.8(5) . . . 2_675 ?
C27 N25 C26 C26 -176.3(7) . . . 2_675 ?
Cu1 N25 C26 C26 9.7(9) . . . 2_675 ?
C26 N25 C27 C24 -2.1(10) . . . 2_675 ?
Cu1 N25 C27 C24 170.7(5) . . . 2_675 ?
C26 N25 C27 C28 176.4(6) . . . . ?
Cu1 N25 C27 C28 -10.8(10) . . . . ?
O11 S2 O13 Cu2 -46.8(4) . . . . ?
O12 S2 O13 Cu2 -178.4(3) . . . . ?
C68 S2 O13 Cu2 67.2(4) . . . . ?
N71 Cu2 O13 S2 117.6(3) . . . . ?
N74 Cu2 O13 S2 -158.8(3) . . . . ?
P2 Cu2 O13 S2 -23.6(3) . . . . ?
N71 Cu2 P2 C51 91.4(4) . . . . ?
N74 Cu2 P2 C51 -29.3(4) . . . . ?
O13 Cu2 P2 C51 -146.8(3) . . . . ?
N71 Cu2 P2 C57 -31.7(4) . . . . ?
N74 Cu2 P2 C57 -152.4(3) . . . . ?
O13 Cu2 P2 C57 90.1(3) . . . . ?
N71 Cu2 P2 C63 -153.3(3) . . . . ?
N74 Cu2 P2 C63 86.0(3) . . . . ?
O13 Cu2 P2 C63 -31.5(3) . . . . ?
C57 P2 C51 C52 159.5(6) . . . . ?
C63 P2 C51 C52 -91.2(7) . . . . ?
Cu2 P2 C51 C52 25.5(7) . . . . ?
C57 P2 C51 C56 -22.8(7) . . . . ?
C63 P2 C51 C56 86.5(7) . . . . ?
Cu2 P2 C51 C56 -156.8(6) . . . . ?
C56 C51 C52 C53 1.0(12) . . . . ?
P2 C51 C52 C53 178.9(6) . . . . ?
C51 C52 C53 C54 0.8(14) . . . . ?
C52 C53 C54 C55 -0.1(14) . . . . ?
C53 C54 C55 C56 -2.5(14) . . . . ?
C54 C55 C56 C51 4.5(13) . . . . ?
C52 C51 C56 C55 -3.6(12) . . . . ?
P2 C51 C56 C55 178.6(6) . . . . ?
C51 P2 C57 C58 -77.5(6) . . . . ?
C63 P2 C57 C58 175.6(6) . . . . ?
Cu2 P2 C57 C58 54.3(7) . . . . ?
C51 P2 C57 C62 94.6(6) . . . . ?
C63 P2 C57 C62 -12.3(7) . . . . ?
Cu2 P2 C57 C62 -133.7(5) . . . . ?
C62 C57 C58 C59 0.8(12) . . . . ?
P2 C57 C58 C59 173.1(6) . . . . ?
C57 C58 C59 C60 -3.3(13) . . . . ?
C58 C59 C60 C61 5.4(14) . . . . ?
C59 C60 C61 C62 -5.2(14) . . . . ?
C60 C61 C62 C57 2.7(12) . . . . ?
C58 C57 C62 C61 -0.6(11) . . . . ?
P2 C57 C62 C61 -172.5(6) . . . . ?
C51 P2 C63 C64 -10.8(6) . . . . ?
C57 P2 C63 C64 92.9(6) . . . . ?
Cu2 P2 C63 C64 -136.0(5) . . . . ?
C51 P2 C63 C68 171.8(5) . . . . ?
C57 P2 C63 C68 -84.5(6) . . . . ?
Cu2 P2 C63 C68 46.6(6) . . . . ?
C68 C63 C64 C65 -4.4(10) . . . . ?
P2 C63 C64 C65 178.2(6) . . . . ?
C63 C64 C65 C66 2.5(12) . . . . ?
C64 C65 C66 C67 0.6(12) . . . . ?
C65 C66 C67 C68 -1.6(12) . . . . ?
C66 C67 C68 C63 -0.3(11) . . . . ?
C66 C67 C68 S2 -176.3(6) . . . . ?
C64 C63 C68 C67 3.4(10) . . . . ?
P2 C63 C68 C67 -179.2(5) . . . . ?
C64 C63 C68 S2 179.1(5) . . . . ?
P2 C63 C68 S2 -3.4(8) . . . . ?
O11 S2 C68 C67 -125.6(6) . . . . ?
O12 S2 C68 C67 -3.2(6) . . . . ?
O13 S2 C68 C67 115.0(6) . . . . ?
O11 S2 C68 C63 58.6(6) . . . . ?
O12 S2 C68 C63 -179.0(5) . . . . ?
O13 S2 C68 C63 -60.8(6) . . . . ?
N74 Cu2 N71 C75 5.5(5) . . . 2_666 ?
O13 Cu2 N71 C75 107.8(5) . . . 2_666 ?
P2 Cu2 N71 C75 -132.3(4) . . . 2_666 ?
N74 Cu2 N71 C72 -178.4(6) . . . . ?
O13 Cu2 N71 C72 -76.1(6) . . . . ?
P2 Cu2 N71 C72 43.8(7) . . . . ?
C75 N71 C72 C78 2.1(10) 2_666 . . 2_666 ?
Cu2 N71 C72 C78 -173.9(5) . . . 2_666 ?
C75 N71 C72 C73 -174.3(7) 2_666 . . . ?
Cu2 N71 C72 C73 9.7(10) . . . . ?
N71 Cu2 N74 C75 -5.4(5) . . . . ?
O13 Cu2 N74 C75 -108.3(5) . . . . ?
P2 Cu2 N74 C75 136.2(4) . . . . ?
N71 Cu2 N74 C76 178.0(6) . . . . ?
O13 Cu2 N74 C76 75.0(6) . . . . ?
P2 Cu2 N74 C76 -40.5(7) . . . . ?
C76 N74 C75 N71 1.6(11) . . . 2_666 ?
Cu2 N74 C75 N71 -175.4(6) . . . 2_666 ?
C76 N74 C75 C75 -178.4(8) . . . 2_666 ?
Cu2 N74 C75 C75 4.5(10) . . . 2_666 ?
C75 N74 C76 C78 -3.6(10) . . . . ?
Cu2 N74 C76 C78 172.9(5) . . . . ?
C75 N74 C76 C77 179.5(7) . . . . ?
Cu2 N74 C76 C77 -4.0(10) . . . . ?
N74 C76 C78 C72 2.8(10) . . . 2_666 ?
C77 C76 C78 C72 179.7(7) . . . 2_666 ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MAHAKBDM                                             #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_MAHAK_bdm_b
_database_code_depnum_ccdc_archive 'CCDC 1417461'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-07-15T14:52:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H28 Cu N4 O3 P S, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H32 Cl4 Cu N4 O3 P S'
_chemical_formula_weight         788.99
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3556(3)
_cell_length_b                   12.7473(4)
_cell_length_c                   16.0649(5)
_cell_angle_alpha                72.391(2)
_cell_angle_beta                 81.7220(10)
_cell_angle_gamma                71.3670(10)
_cell_volume                     1728.01(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8194
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.3
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.822


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_number            19589
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_reflns_number_total             7810
_reflns_number_gt                6355
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   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)+(0.0421P)²+0.9968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7810
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.068

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31751(3) 0.31312(2) 0.373370(16) 0.01944(8) Uani 1 1 d . . .
S1 S 0.63293(6) 0.18994(5) 0.30405(4) 0.02183(13) Uani 1 1 d . . .
O1 O 0.55624(18) 0.22752(14) 0.38143(10) 0.0256(4) Uani 1 1 d . . .
O2 O 0.79379(18) 0.14017(15) 0.31301(11) 0.0317(4) Uani 1 1 d . . .
O3 O 0.5596(2) 0.12196(14) 0.27733(12) 0.0321(4) Uani 1 1 d . . .
P1 P 0.29435(6) 0.35665(5) 0.23349(3) 0.01612(12) Uani 1 1 d . . .
C1 C 0.2709(2) 0.25365(18) 0.18229(13) 0.0176(4) Uani 1 1 d . . .
C2 C 0.1528(2) 0.20600(19) 0.21597(15) 0.0224(5) Uani 1 1 d . . .
H2 H 0.0913 0.2259 0.2646 0.027 Uiso 1 1 calc R . .
C3 C 0.1241(3) 0.1300(2) 0.17932(17) 0.0284(5) Uani 1 1 d . . .
H3 H 0.0417 0.0995 0.2019 0.034 Uiso 1 1 calc R . .
C4 C 0.2155(3) 0.0984(2) 0.10978(16) 0.0290(5) Uani 1 1 d . . .
H4 H 0.197 0.0451 0.0852 0.035 Uiso 1 1 calc R . .
C5 C 0.3341(3) 0.1446(2) 0.07605(15) 0.0276(5) Uani 1 1 d . . .
H5 H 0.3968 0.1232 0.0283 0.033 Uiso 1 1 calc R . .
C6 C 0.3614(3) 0.22222(19) 0.11202(14) 0.0220(5) Uani 1 1 d . . .
H6 H 0.4424 0.254 0.0885 0.026 Uiso 1 1 calc R . .
C7 C 0.1451(2) 0.48558(18) 0.18416(14) 0.0178(4) Uani 1 1 d . . .
C8 C 0.1171(2) 0.51817(19) 0.09523(14) 0.0206(4) Uani 1 1 d . . .
H8 H 0.175 0.4712 0.059 0.025 Uiso 1 1 calc R . .
C9 C 0.0063(2) 0.6178(2) 0.05972(15) 0.0230(5) Uani 1 1 d . . .
H9 H -0.0098 0.6403 -0.001 0.028 Uiso 1 1 calc R . .
C10 C -0.0820(3) 0.6853(2) 0.11281(16) 0.0268(5) Uani 1 1 d . . .
H10 H -0.1591 0.7535 0.0886 0.032 Uiso 1 1 calc R . .
C11 C -0.0570(3) 0.6526(2) 0.20098(16) 0.0307(6) Uani 1 1 d . . .
H11 H -0.1182 0.6979 0.2375 0.037 Uiso 1 1 calc R . .
C12 C 0.0571(3) 0.5541(2) 0.23642(14) 0.0234(5) Uani 1 1 d . . .
H12 H 0.0751 0.5334 0.2968 0.028 Uiso 1 1 calc R . .
C13 C 0.4701(2) 0.39071(18) 0.18381(13) 0.0173(4) Uani 1 1 d . . .
C14 C 0.4653(3) 0.4955(2) 0.12229(14) 0.0223(5) Uani 1 1 d . . .
H14 H 0.3716 0.5445 0.0989 0.027 Uiso 1 1 calc R . .
C15 C 0.5953(3) 0.5297(2) 0.09441(15) 0.0277(5) Uani 1 1 d . . .
H15 H 0.5893 0.6025 0.0535 0.033 Uiso 1 1 calc R . .
C16 C 0.7326(3) 0.4588(2) 0.12581(15) 0.0272(5) Uani 1 1 d . . .
H16 H 0.8216 0.4817 0.1059 0.033 Uiso 1 1 calc R . .
C17 C 0.7403(2) 0.3542(2) 0.18639(14) 0.0227(5) Uani 1 1 d . . .
H17 H 0.8355 0.3047 0.2072 0.027 Uiso 1 1 calc R . .
C18 C 0.6113(2) 0.31988(18) 0.21748(13) 0.0178(4) Uani 1 1 d . . .
N21 N 0.2874(2) 0.43237(15) 0.44229(11) 0.0192(4) Uani 1 1 d . . .
C22 C 0.1943(2) 0.41646(19) 0.51389(13) 0.0191(4) Uani 1 1 d . . .
N23 N 0.1481(2) 0.48270(17) 0.56821(12) 0.0224(4) Uani 1 1 d . . .
C24 C 0.2039(3) 0.5724(2) 0.55085(15) 0.0234(5) Uani 1 1 d . . .
C25 C 0.3044(3) 0.5932(2) 0.48025(15) 0.0243(5) Uani 1 1 d . . .
H25 H 0.3465 0.655 0.47 0.029 Uiso 1 1 calc R . .
C26 C 0.3428(2) 0.52280(19) 0.42466(14) 0.0208(5) Uani 1 1 d . . .
C27 C 0.4440(3) 0.5417(2) 0.34393(15) 0.0272(5) Uani 1 1 d . . .
H27A H 0.5182 0.4683 0.3411 0.041 Uiso 1 1 calc R . .
H27B H 0.4966 0.5963 0.3455 0.041 Uiso 1 1 calc R . .
H27C H 0.3834 0.5729 0.2922 0.041 Uiso 1 1 calc R . .
C28 C 0.1520(3) 0.6465(2) 0.61234(17) 0.0320(6) Uani 1 1 d . . .
H28A H 0.0422 0.6808 0.6108 0.048 Uiso 1 1 calc R . .
H28B H 0.2013 0.7077 0.5947 0.048 Uiso 1 1 calc R . .
H28C H 0.1784 0.5996 0.6718 0.048 Uiso 1 1 calc R . .
N31 N 0.2088(2) 0.23984(16) 0.48390(11) 0.0208(4) Uani 1 1 d . . .
C32 C 0.1442(2) 0.31059(19) 0.53528(14) 0.0204(4) Uani 1 1 d . . .
N33 N 0.0466(2) 0.29400(17) 0.60247(12) 0.0241(4) Uani 1 1 d . . .
C34 C 0.0108(3) 0.1946(2) 0.62247(15) 0.0287(5) Uani 1 1 d . . .
C35 C 0.0779(3) 0.1135(2) 0.57679(16) 0.0309(6) Uani 1 1 d . . .
H35 H 0.0555 0.0421 0.5934 0.037 Uiso 1 1 calc R . .
C36 C 0.1781(3) 0.1378(2) 0.50660(15) 0.0252(5) Uani 1 1 d . . .
C37 C -0.1037(3) 0.1762(3) 0.69710(18) 0.0398(7) Uani 1 1 d . . .
H37A H -0.1269 0.2379 0.7258 0.06 Uiso 1 1 calc R . .
H37B H -0.0627 0.1018 0.7394 0.06 Uiso 1 1 calc R . .
H37C H -0.1962 0.1769 0.6748 0.06 Uiso 1 1 calc R . .
C38 C 0.2573(3) 0.0548(2) 0.45453(18) 0.0374(6) Uani 1 1 d . . .
H38A H 0.1874 0.0552 0.4144 0.056 Uiso 1 1 calc R . .
H38B H 0.2926 -0.0226 0.4941 0.056 Uiso 1 1 calc R . .
H38C H 0.3439 0.0774 0.4209 0.056 Uiso 1 1 calc R . .
C101 C 0.5178(4) 0.9071(3) 0.25851(19) 0.0457(7) Uani 1 1 d . . .
H10A H 0.4274 0.9751 0.2482 0.055 Uiso 1 1 calc R . .
H10B H 0.6082 0.9349 0.2437 0.055 Uiso 1 1 calc R . .
Cl1 Cl 0.51622(9) 0.82998(6) 0.36984(5) 0.04513(18) Uani 1 1 d . . .
Cl2 Cl 0.51952(9) 0.82267(7) 0.18989(5) 0.04785(19) Uani 1 1 d . . .
C111 C 0.7986(4) 0.1306(3) 0.0707(3) 0.0649(11) Uani 1 1 d . . .
H11A H 0.884 0.1614 0.0687 0.078 Uiso 1 1 calc R . .
H11B H 0.7224 0.1565 0.1155 0.078 Uiso 1 1 calc R . .
Cl11 Cl 0.86325(11) -0.01906(7) 0.10144(6) 0.0593(2) Uani 1 1 d . . .
Cl12 Cl 0.71783(9) 0.18730(7) -0.03162(5) 0.0519(2) Uani 1 1 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
Cu1 N31 2.0355(18) . ?
Cu1 N21 2.0665(18) . ?
Cu1 O1 2.1532(16) . ?
Cu1 P1 2.1710(6) . ?
S1 O2 1.4440(17) . ?
S1 O3 1.4479(17) . ?
S1 O1 1.4743(16) . ?
S1 C18 1.787(2) . ?
P1 C1 1.827(2) . ?
P1 C7 1.828(2) . ?
P1 C13 1.843(2) . ?
C1 C6 1.391(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.95 . ?
C3 C4 1.385(3) . ?
C3 H3 0.95 . ?
C4 C5 1.387(4) . ?
C4 H4 0.95 . ?
C5 C6 1.388(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.390(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.380(3) . ?
C8 H8 0.95 . ?
C9 C10 1.392(3) . ?
C9 H9 0.95 . ?
C10 C11 1.382(3) . ?
C10 H10 0.95 . ?
C11 C12 1.388(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.392(3) . ?
C13 C18 1.415(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.95 . ?
C15 C16 1.374(3) . ?
C15 H15 0.95 . ?
C16 C17 1.380(3) . ?
C16 H16 0.95 . ?
C17 C18 1.389(3) . ?
C17 H17 0.95 . ?
N21 C22 1.344(3) . ?
N21 C26 1.349(3) . ?
C22 N23 1.329(3) . ?
C22 C32 1.496(3) . ?
N23 C24 1.344(3) . ?
C24 C25 1.382(3) . ?
C24 C28 1.496(3) . ?
C25 C26 1.385(3) . ?
C25 H25 0.95 . ?
C26 C27 1.496(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
N31 C32 1.348(3) . ?
N31 C36 1.352(3) . ?
C32 N33 1.321(3) . ?
N33 C34 1.347(3) . ?
C34 C35 1.383(3) . ?
C34 C37 1.504(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.95 . ?
C36 C38 1.491(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C101 Cl2 1.753(3) . ?
C101 Cl1 1.761(3) . ?
C101 H10A 0.99 . ?
C101 H10B 0.99 . ?
C111 Cl11 1.740(3) . ?
C111 Cl12 1.756(4) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Cu1 N21 80.53(7) . . ?
N31 Cu1 O1 108.70(7) . . ?
N21 Cu1 O1 101.89(7) . . ?
N31 Cu1 P1 136.34(5) . . ?
N21 Cu1 P1 124.31(5) . . ?
O1 Cu1 P1 100.75(4) . . ?
O2 S1 O3 115.05(10) . . ?
O2 S1 O1 111.85(10) . . ?
O3 S1 O1 112.86(10) . . ?
O2 S1 C18 105.39(10) . . ?
O3 S1 C18 105.87(10) . . ?
O1 S1 C18 104.78(9) . . ?
S1 O1 Cu1 115.72(9) . . ?
C1 P1 C7 100.91(9) . . ?
C1 P1 C13 106.48(9) . . ?
C7 P1 C13 103.88(10) . . ?
C1 P1 Cu1 121.46(7) . . ?
C7 P1 Cu1 117.95(7) . . ?
C13 P1 Cu1 104.52(7) . . ?
C6 C1 C2 118.98(19) . . ?
C6 C1 P1 124.12(16) . . ?
C2 C1 P1 116.89(16) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 P1 118.98(16) . . ?
C8 C7 P1 122.21(16) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 118.04(19) . . ?
C14 C13 P1 120.68(16) . . ?
C18 C13 P1 120.48(16) . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 S1 116.92(17) . . ?
C13 C18 S1 123.29(16) . . ?
C22 N21 C26 117.07(18) . . ?
C22 N21 Cu1 112.93(14) . . ?
C26 N21 Cu1 129.97(14) . . ?
N23 C22 N21 126.5(2) . . ?
N23 C22 C32 117.77(19) . . ?
N21 C22 C32 115.69(18) . . ?
C22 N23 C24 116.38(19) . . ?
N23 C24 C25 121.1(2) . . ?
N23 C24 C28 116.2(2) . . ?
C25 C24 C28 122.7(2) . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N21 C26 C25 119.8(2) . . ?
N21 C26 C27 116.98(19) . . ?
C25 C26 C27 123.2(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 N31 C36 116.77(19) . . ?
C32 N31 Cu1 113.64(14) . . ?
C36 N31 Cu1 129.06(15) . . ?
N33 C32 N31 126.9(2) . . ?
N33 C32 C22 118.05(19) . . ?
N31 C32 C22 115.05(18) . . ?
C32 N33 C34 116.2(2) . . ?
N33 C34 C35 121.2(2) . . ?
N33 C34 C37 116.7(2) . . ?
C35 C34 C37 122.1(2) . . ?
C34 C35 C36 119.1(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 119.7(2) . . ?
N31 C36 C38 117.6(2) . . ?
C35 C36 C38 122.7(2) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl2 C101 Cl1 112.11(16) . . ?
Cl2 C101 H10A 109.2 . . ?
Cl1 C101 H10A 109.2 . . ?
Cl2 C101 H10B 109.2 . . ?
Cl1 C101 H10B 109.2 . . ?
H10A C101 H10B 107.9 . . ?
Cl11 C111 Cl12 112.85(17) . . ?
Cl11 C111 H11A 109 . . ?
Cl12 C111 H11A 109 . . ?
Cl11 C111 H11B 109 . . ?
Cl12 C111 H11B 109 . . ?
H11A C111 H11B 107.8 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Cu1 176.32(9) . . . . ?
O3 S1 O1 Cu1 -52.07(13) . . . . ?
C18 S1 O1 Cu1 62.64(11) . . . . ?
N31 Cu1 O1 S1 130.73(10) . . . . ?
N21 Cu1 O1 S1 -145.37(10) . . . . ?
P1 Cu1 O1 S1 -16.59(10) . . . . ?
N31 Cu1 P1 C1 -47.59(12) . . . . ?
N21 Cu1 P1 C1 -162.84(10) . . . . ?
O1 Cu1 P1 C1 84.61(9) . . . . ?
N31 Cu1 P1 C7 77.57(11) . . . . ?
N21 Cu1 P1 C7 -37.68(10) . . . . ?
O1 Cu1 P1 C7 -150.23(9) . . . . ?
N31 Cu1 P1 C13 -167.72(10) . . . . ?
N21 Cu1 P1 C13 77.03(9) . . . . ?
O1 Cu1 P1 C13 -35.52(8) . . . . ?
C7 P1 C1 C6 100.81(19) . . . . ?
C13 P1 C1 C6 -7.4(2) . . . . ?
Cu1 P1 C1 C6 -126.54(17) . . . . ?
C7 P1 C1 C2 -78.18(18) . . . . ?
C13 P1 C1 C2 173.65(17) . . . . ?
Cu1 P1 C1 C2 54.48(19) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
P1 C1 C2 C3 177.99(18) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
P1 C1 C6 C5 -178.90(17) . . . . ?
C1 P1 C7 C12 137.98(18) . . . . ?
C13 P1 C7 C12 -111.83(18) . . . . ?
Cu1 P1 C7 C12 3.2(2) . . . . ?
C1 P1 C7 C8 -42.55(19) . . . . ?
C13 P1 C7 C8 67.64(19) . . . . ?
Cu1 P1 C7 C8 -177.30(15) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
P1 C7 C8 C9 -178.15(16) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C7 -1.6(4) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
P1 C7 C12 C11 179.90(18) . . . . ?
C1 P1 C13 C14 104.94(18) . . . . ?
C7 P1 C13 C14 -1.11(19) . . . . ?
Cu1 P1 C13 C14 -125.35(16) . . . . ?
C1 P1 C13 C18 -85.49(18) . . . . ?
C7 P1 C13 C18 168.46(16) . . . . ?
Cu1 P1 C13 C18 44.21(17) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
P1 C13 C14 C15 169.96(17) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C13 2.9(3) . . . . ?
C16 C17 C18 S1 -173.53(17) . . . . ?
C14 C13 C18 C17 -2.4(3) . . . . ?
P1 C13 C18 C17 -172.20(15) . . . . ?
C14 C13 C18 S1 173.83(16) . . . . ?
P1 C13 C18 S1 4.0(2) . . . . ?
O2 S1 C18 C17 -8.39(19) . . . . ?
O3 S1 C18 C17 -130.72(17) . . . . ?
O1 S1 C18 C17 109.76(17) . . . . ?
O2 S1 C18 C13 175.32(17) . . . . ?
O3 S1 C18 C13 52.99(19) . . . . ?
O1 S1 C18 C13 -66.53(19) . . . . ?
N31 Cu1 N21 C22 -10.54(15) . . . . ?
O1 Cu1 N21 C22 -117.82(15) . . . . ?
P1 Cu1 N21 C22 130.18(13) . . . . ?
N31 Cu1 N21 C26 171.5(2) . . . . ?
O1 Cu1 N21 C26 64.2(2) . . . . ?
P1 Cu1 N21 C26 -47.8(2) . . . . ?
C26 N21 C22 N23 1.8(3) . . . . ?
Cu1 N21 C22 N23 -176.43(17) . . . . ?
C26 N21 C22 C32 -175.58(18) . . . . ?
Cu1 N21 C22 C32 6.2(2) . . . . ?
N21 C22 N23 C24 -2.1(3) . . . . ?
C32 C22 N23 C24 175.24(19) . . . . ?
C22 N23 C24 C25 -0.3(3) . . . . ?
C22 N23 C24 C28 -179.8(2) . . . . ?
N23 C24 C25 C26 2.7(3) . . . . ?
C28 C24 C25 C26 -177.8(2) . . . . ?
C22 N21 C26 C25 0.8(3) . . . . ?
Cu1 N21 C26 C25 178.72(16) . . . . ?
C22 N21 C26 C27 -178.8(2) . . . . ?
Cu1 N21 C26 C27 -1.0(3) . . . . ?
C24 C25 C26 N21 -3.0(3) . . . . ?
C24 C25 C26 C27 176.7(2) . . . . ?
N21 Cu1 N31 C32 13.50(15) . . . . ?
O1 Cu1 N31 C32 112.94(15) . . . . ?
P1 Cu1 N31 C32 -117.27(14) . . . . ?
N21 Cu1 N31 C36 -175.2(2) . . . . ?
O1 Cu1 N31 C36 -75.8(2) . . . . ?
P1 Cu1 N31 C36 54.0(2) . . . . ?
C36 N31 C32 N33 -4.5(3) . . . . ?
Cu1 N31 C32 N33 167.92(18) . . . . ?
C36 N31 C32 C22 173.52(19) . . . . ?
Cu1 N31 C32 C22 -14.1(2) . . . . ?
N23 C22 C32 N33 5.8(3) . . . . ?
N21 C22 C32 N33 -176.63(19) . . . . ?
N23 C22 C32 N31 -172.44(19) . . . . ?
N21 C22 C32 N31 5.2(3) . . . . ?
N31 C32 N33 C34 1.5(3) . . . . ?
C22 C32 N33 C34 -176.5(2) . . . . ?
C32 N33 C34 C35 2.5(3) . . . . ?
C32 N33 C34 C37 -178.2(2) . . . . ?
N33 C34 C35 C36 -3.2(4) . . . . ?
C37 C34 C35 C36 177.6(2) . . . . ?
C32 N31 C36 C35 3.5(3) . . . . ?
Cu1 N31 C36 C35 -167.55(17) . . . . ?
C32 N31 C36 C38 -175.6(2) . . . . ?
Cu1 N31 C36 C38 13.4(3) . . . . ?
C34 C35 C36 N31 0.0(4) . . . . ?
C34 C35 C36 C38 179.1(2) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MAHAK_bdm_b                                          #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_HAKMABIS
_database_code_depnum_ccdc_archive 'CCDC 1417462'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-04-29T11:36:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H32 Cu N4 O3 P S'
_chemical_formula_sum            'C40 H32 Cu N4 O3 P S'
_chemical_formula_weight         743.27
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.0544(11)
_cell_length_b                   14.5116(6)
_cell_length_c                   18.9107(8)
_cell_angle_alpha                90
_cell_angle_beta                 125.2960(10)
_cell_angle_gamma                90
_cell_volume                     7179.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5228
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.59
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.809


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.256 0.250 139 29 ' '
2 0.500 0.256 0.750 139 29 ' '
3 0.000 0.244 0.250 139 29 ' '
4 0.250 0.250 0.500 12 1 ' '
5 0.750 0.250 0.000 12 1 ' '
6 0.000 0.756 0.750 139 29 ' '
7 0.250 0.750 0.000 12 1 ' '
8 0.750 0.750 0.500 12 1 ' '
_platon_squeeze_details          
;
;

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_number            32886
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8205
_reflns_number_gt                5903
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   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)+(0.0581P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8205
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.079

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.391494(11) 0.15977(2) 0.39303(2) 0.02144(10) Uani 1 1 d . . .
S1 S 0.37627(2) 0.01903(4) 0.49634(4) 0.02004(15) Uani 1 1 d . . .
P1 P 0.32184(2) 0.08683(4) 0.29471(4) 0.01826(15) Uani 1 1 d . . .
N1 N 0.45474(7) 0.18440(13) 0.39495(13) 0.0186(5) Uani 1 1 d . . .
C2 C 0.46354(9) 0.27524(16) 0.39241(16) 0.0181(5) Uani 1 1 d . . .
N3 N 0.49631(7) 0.31178(14) 0.37911(14) 0.0195(5) Uani 1 1 d . . .
C4 C 0.52408(9) 0.25221(17) 0.36709(17) 0.0200(5) Uani 1 1 d . . .
C5 C 0.51777(9) 0.15796(16) 0.36911(17) 0.0201(5) Uani 1 1 d . . .
H5 H 0.5374 0.1163 0.3606 0.024 Uiso 1 1 calc R . .
C6 C 0.48288(9) 0.12491(16) 0.38354(16) 0.0184(5) Uani 1 1 d . . .
C7 C 0.47533(10) 0.02432(16) 0.38721(19) 0.0257(6) Uani 1 1 d . . .
H7A H 0.4487 0.0145 0.3969 0.039 Uiso 1 1 calc R . .
H7B H 0.5074 -0.0034 0.4348 0.039 Uiso 1 1 calc R . .
H7C H 0.4649 -0.0044 0.3324 0.039 Uiso 1 1 calc R . .
C8 C 0.55966(9) 0.29337(17) 0.35015(16) 0.0200(5) Uani 1 1 d . . .
C9 C 0.56112(10) 0.38860(18) 0.34133(18) 0.0270(6) Uani 1 1 d . . .
H9 H 0.5405 0.4275 0.3498 0.032 Uiso 1 1 calc R . .
C10 C 0.59216(10) 0.42689(19) 0.32050(19) 0.0302(7) Uani 1 1 d . . .
H10 H 0.5923 0.4917 0.3137 0.036 Uiso 1 1 calc R . .
C11 C 0.62331(10) 0.3707(2) 0.30942(18) 0.0294(6) Uani 1 1 d . . .
H11 H 0.6445 0.3971 0.2948 0.035 Uiso 1 1 calc R . .
C12 C 0.62310(10) 0.27659(19) 0.31981(18) 0.0278(6) Uani 1 1 d . . .
H12 H 0.6446 0.2381 0.313 0.033 Uiso 1 1 calc R . .
C13 C 0.59170(9) 0.23812(18) 0.34007(18) 0.0243(6) Uani 1 1 d . . .
H13 H 0.5919 0.1733 0.3472 0.029 Uiso 1 1 calc R . .
N21 N 0.40078(7) 0.29880(14) 0.42215(14) 0.0213(5) Uani 1 1 d . . .
C22 C 0.43284(9) 0.33970(16) 0.40726(17) 0.0202(5) Uani 1 1 d . . .
N23 N 0.43959(7) 0.42979(13) 0.40494(14) 0.0206(5) Uani 1 1 d . . .
C24 C 0.41293(9) 0.48627(17) 0.42176(17) 0.0230(6) Uani 1 1 d . . .
C25 C 0.38187(11) 0.44937(18) 0.44421(19) 0.0300(7) Uani 1 1 d . . .
H25 H 0.365 0.4889 0.4601 0.036 Uiso 1 1 calc R . .
C26 C 0.37591(10) 0.35540(18) 0.44311(19) 0.0282(6) Uani 1 1 d . . .
C27 C 0.34223(12) 0.3110(2) 0.4644(2) 0.0402(8) Uani 1 1 d . . .
H27A H 0.3216 0.2629 0.4216 0.06 Uiso 1 1 calc R . .
H27B H 0.3197 0.3576 0.4631 0.06 Uiso 1 1 calc R . .
H27C H 0.3634 0.2835 0.5223 0.06 Uiso 1 1 calc R . .
C28 C 0.41791(10) 0.58570(17) 0.41372(17) 0.0245(6) Uani 1 1 d . . .
C29 C 0.45115(11) 0.61743(19) 0.39434(19) 0.0318(7) Uani 1 1 d . . .
H29 H 0.4703 0.5746 0.386 0.038 Uiso 1 1 calc R . .
C30 C 0.45656(13) 0.7117(2) 0.3871(2) 0.0408(8) Uani 1 1 d . . .
H30 H 0.4797 0.7329 0.3745 0.049 Uiso 1 1 calc R . .
C31 C 0.42814(13) 0.7745(2) 0.3982(2) 0.0407(8) Uani 1 1 d . . .
H31 H 0.4316 0.8386 0.3928 0.049 Uiso 1 1 calc R . .
C32 C 0.39497(11) 0.74387(19) 0.4172(2) 0.0357(7) Uani 1 1 d . . .
H32 H 0.3756 0.7869 0.425 0.043 Uiso 1 1 calc R . .
C33 C 0.38983(10) 0.65027(17) 0.42485(19) 0.0288(6) Uani 1 1 d . . .
H33 H 0.3668 0.6297 0.4379 0.035 Uiso 1 1 calc R . .
C41 C 0.27753(9) 0.15504(17) 0.19711(17) 0.0205(6) Uani 1 1 d . . .
C42 C 0.24585(10) 0.11656(19) 0.11483(18) 0.0283(6) Uani 1 1 d . . .
H42 H 0.2454 0.0517 0.1074 0.034 Uiso 1 1 calc R . .
C43 C 0.21489(11) 0.1730(2) 0.0437(2) 0.0365(7) Uani 1 1 d . . .
H43 H 0.1931 0.1464 -0.0123 0.044 Uiso 1 1 calc R . .
C44 C 0.21526(11) 0.26710(19) 0.05314(19) 0.0323(7) Uani 1 1 d . . .
H44 H 0.1941 0.3053 0.004 0.039 Uiso 1 1 calc R . .
C45 C 0.24650(10) 0.30537(19) 0.13420(19) 0.0280(6) Uani 1 1 d . . .
H45 H 0.2468 0.3702 0.1412 0.034 Uiso 1 1 calc R . .
C46 C 0.27760(9) 0.24978(17) 0.20569(18) 0.0224(6) Uani 1 1 d . . .
H46 H 0.2993 0.277 0.2614 0.027 Uiso 1 1 calc R . .
C47 C 0.32350(9) -0.02226(17) 0.24838(17) 0.0212(6) Uani 1 1 d . . .
C48 C 0.29703(11) -0.09967(18) 0.2443(2) 0.0307(7) Uani 1 1 d . . .
H48 H 0.2772 -0.0975 0.2669 0.037 Uiso 1 1 calc R . .
C49 C 0.29923(12) -0.1806(2) 0.2074(2) 0.0371(7) Uani 1 1 d . . .
H49 H 0.2817 -0.2338 0.2064 0.045 Uiso 1 1 calc R . .
C50 C 0.32656(12) -0.1842(2) 0.1725(2) 0.0353(7) Uani 1 1 d . . .
H50 H 0.3273 -0.2394 0.1462 0.042 Uiso 1 1 calc R . .
C51 C 0.35301(11) -0.1075(2) 0.17550(19) 0.0325(7) Uani 1 1 d . . .
H51 H 0.3723 -0.11 0.1519 0.039 Uiso 1 1 calc R . .
C52 C 0.35139(10) -0.02694(18) 0.21287(18) 0.0267(6) Uani 1 1 d . . .
H52 H 0.3694 0.0258 0.2144 0.032 Uiso 1 1 calc R . .
C53 C 0.28440(9) 0.06364(16) 0.33842(17) 0.0195(5) Uani 1 1 d . . .
C54 C 0.30859(9) 0.04004(15) 0.42589(17) 0.0185(5) Uani 1 1 d . . .
C55 C 0.28026(10) 0.03066(17) 0.45961(18) 0.0244(6) Uani 1 1 d . . .
H55 H 0.297 0.0146 0.5188 0.029 Uiso 1 1 calc R . .
C56 C 0.22785(10) 0.04438(18) 0.40794(19) 0.0276(6) Uani 1 1 d . . .
H56 H 0.2088 0.0386 0.4319 0.033 Uiso 1 1 calc R . .
C57 C 0.20336(10) 0.06643(18) 0.32159(19) 0.0268(6) Uani 1 1 d . . .
H57 H 0.1674 0.0754 0.2858 0.032 Uiso 1 1 calc R . .
C58 C 0.23137(9) 0.07550(17) 0.28724(18) 0.0235(6) Uani 1 1 d . . .
H58 H 0.2142 0.0901 0.2276 0.028 Uiso 1 1 calc R . .
O61 O 0.40074(6) 0.10936(12) 0.50914(11) 0.0247(4) Uani 1 1 d . . .
O62 O 0.38646(7) -0.04434(12) 0.44900(12) 0.0257(4) Uani 1 1 d . . .
O63 O 0.38598(7) -0.01697(12) 0.57601(12) 0.0288(4) Uani 1 1 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
Cu1 N1 2.0382(19) . ?
Cu1 N21 2.067(2) . ?
Cu1 O61 2.1661(18) . ?
Cu1 P1 2.1829(7) . ?
S1 O62 1.4461(18) . ?
S1 O63 1.4484(19) . ?
S1 O61 1.4740(18) . ?
S1 C54 1.799(2) . ?
P1 C47 1.825(3) . ?
P1 C41 1.837(3) . ?
P1 C53 1.839(2) . ?
N1 C6 1.353(3) . ?
N1 C2 1.355(3) . ?
C2 N3 1.324(3) . ?
C2 C22 1.497(3) . ?
N3 C4 1.351(3) . ?
C4 C5 1.386(3) . ?
C4 C8 1.477(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.95 . ?
C6 C7 1.488(3) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.396(4) . ?
C8 C13 1.400(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.95 . ?
C10 C11 1.396(4) . ?
C10 H10 0.95 . ?
C11 C12 1.380(4) . ?
C11 H11 0.95 . ?
C12 C13 1.385(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
N21 C22 1.350(3) . ?
N21 C26 1.354(3) . ?
C22 N23 1.330(3) . ?
N23 C24 1.348(3) . ?
C24 C25 1.395(4) . ?
C24 C28 1.469(4) . ?
C25 C26 1.375(4) . ?
C25 H25 0.95 . ?
C26 C27 1.498(4) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.390(4) . ?
C28 C33 1.397(4) . ?
C29 C30 1.396(4) . ?
C29 H29 0.95 . ?
C30 C31 1.388(4) . ?
C30 H30 0.95 . ?
C31 C32 1.377(4) . ?
C31 H31 0.95 . ?
C32 C33 1.386(4) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
C41 C46 1.384(3) . ?
C41 C42 1.392(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.95 . ?
C43 C44 1.376(4) . ?
C43 H43 0.95 . ?
C44 C45 1.374(4) . ?
C44 H44 0.95 . ?
C45 C46 1.384(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C48 1.383(3) . ?
C47 C52 1.396(3) . ?
C48 C49 1.388(4) . ?
C48 H48 0.95 . ?
C49 C50 1.370(4) . ?
C49 H49 0.95 . ?
C50 C51 1.381(4) . ?
C50 H50 0.95 . ?
C51 C52 1.382(4) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 C58 1.398(3) . ?
C53 C54 1.404(4) . ?
C54 C55 1.385(3) . ?
C55 C56 1.385(4) . ?
C55 H55 0.95 . ?
C56 C57 1.380(4) . ?
C56 H56 0.95 . ?
C57 C58 1.385(4) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N21 80.53(8) . . ?
N1 Cu1 O61 119.28(7) . . ?
N21 Cu1 O61 98.36(8) . . ?
N1 Cu1 P1 128.14(6) . . ?
N21 Cu1 P1 128.26(6) . . ?
O61 Cu1 P1 99.97(5) . . ?
O62 S1 O63 115.15(11) . . ?
O62 S1 O61 112.22(10) . . ?
O63 S1 O61 112.07(11) . . ?
O62 S1 C54 104.86(11) . . ?
O63 S1 C54 105.89(11) . . ?
O61 S1 C54 105.69(10) . . ?
C47 P1 C41 101.84(12) . . ?
C47 P1 C53 105.35(11) . . ?
C41 P1 C53 102.91(11) . . ?
C47 P1 Cu1 122.03(8) . . ?
C41 P1 Cu1 114.27(8) . . ?
C53 P1 Cu1 108.53(9) . . ?
C6 N1 C2 116.3(2) . . ?
C6 N1 Cu1 129.28(16) . . ?
C2 N1 Cu1 113.28(15) . . ?
N3 C2 N1 126.9(2) . . ?
N3 C2 C22 117.7(2) . . ?
N1 C2 C22 115.4(2) . . ?
C2 N3 C4 116.6(2) . . ?
N3 C4 C5 120.4(2) . . ?
N3 C4 C8 116.4(2) . . ?
C5 C4 C8 123.2(2) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 120.0(2) . . ?
N1 C6 C7 118.5(2) . . ?
C5 C6 C7 121.5(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C4 120.6(2) . . ?
C13 C8 C4 121.1(2) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C22 N21 C26 116.3(2) . . ?
C22 N21 Cu1 112.54(16) . . ?
C26 N21 Cu1 130.67(17) . . ?
N23 C22 N21 126.7(2) . . ?
N23 C22 C2 118.1(2) . . ?
N21 C22 C2 115.2(2) . . ?
C22 N23 C24 116.9(2) . . ?
N23 C24 C25 120.0(2) . . ?
N23 C24 C28 116.8(2) . . ?
C25 C24 C28 123.2(2) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N21 C26 C25 120.4(2) . . ?
N21 C26 C27 117.1(2) . . ?
C25 C26 C27 122.5(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.5(2) . . ?
C29 C28 C24 119.9(2) . . ?
C33 C28 C24 121.7(2) . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C46 C41 C42 118.7(2) . . ?
C46 C41 P1 118.0(2) . . ?
C42 C41 P1 123.23(19) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C48 C47 C52 118.4(2) . . ?
C48 C47 P1 123.0(2) . . ?
C52 C47 P1 118.53(19) . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120 . . ?
C52 C51 H51 120 . . ?
C51 C52 C47 120.7(2) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 117.9(2) . . ?
C58 C53 P1 121.0(2) . . ?
C54 C53 P1 120.95(18) . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 S1 118.3(2) . . ?
C53 C54 S1 121.50(18) . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 119.8(2) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 119.8(2) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C53 121.5(3) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
S1 O61 Cu1 112.69(10) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C47 45.00(13) . . . . ?
N21 Cu1 P1 C47 155.65(12) . . . . ?
O61 Cu1 P1 C47 -95.29(11) . . . . ?
N1 Cu1 P1 C41 -78.20(12) . . . . ?
N21 Cu1 P1 C41 32.45(12) . . . . ?
O61 Cu1 P1 C41 141.50(10) . . . . ?
N1 Cu1 P1 C53 167.62(10) . . . . ?
N21 Cu1 P1 C53 -81.73(11) . . . . ?
O61 Cu1 P1 C53 27.32(9) . . . . ?
N21 Cu1 N1 C6 177.8(2) . . . . ?
O61 Cu1 N1 C6 83.5(2) . . . . ?
P1 Cu1 N1 C6 -50.4(2) . . . . ?
N21 Cu1 N1 C2 -14.76(17) . . . . ?
O61 Cu1 N1 C2 -109.08(17) . . . . ?
P1 Cu1 N1 C2 117.09(16) . . . . ?
C6 N1 C2 N3 0.7(4) . . . . ?
Cu1 N1 C2 N3 -168.5(2) . . . . ?
C6 N1 C2 C22 -178.6(2) . . . . ?
Cu1 N1 C2 C22 12.2(3) . . . . ?
N1 C2 N3 C4 -0.2(4) . . . . ?
C22 C2 N3 C4 179.1(2) . . . . ?
C2 N3 C4 C5 -0.1(4) . . . . ?
C2 N3 C4 C8 178.6(2) . . . . ?
N3 C4 C5 C6 0.0(4) . . . . ?
C8 C4 C5 C6 -178.6(2) . . . . ?
C2 N1 C6 C5 -0.8(3) . . . . ?
Cu1 N1 C6 C5 166.32(18) . . . . ?
C2 N1 C6 C7 179.0(2) . . . . ?
Cu1 N1 C6 C7 -13.9(3) . . . . ?
C4 C5 C6 N1 0.5(4) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
N3 C4 C8 C9 -4.3(4) . . . . ?
C5 C4 C8 C9 174.3(3) . . . . ?
N3 C4 C8 C13 177.5(2) . . . . ?
C5 C4 C8 C13 -3.8(4) . . . . ?
C13 C8 C9 C10 2.0(4) . . . . ?
C4 C8 C9 C10 -176.2(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C9 C8 C13 C12 -1.5(4) . . . . ?
C4 C8 C13 C12 176.7(2) . . . . ?
N1 Cu1 N21 C22 15.07(18) . . . . ?
O61 Cu1 N21 C22 133.54(17) . . . . ?
P1 Cu1 N21 C22 -116.67(16) . . . . ?
N1 Cu1 N21 C26 -173.7(3) . . . . ?
O61 Cu1 N21 C26 -55.2(2) . . . . ?
P1 Cu1 N21 C26 54.6(3) . . . . ?
C26 N21 C22 N23 -5.3(4) . . . . ?
Cu1 N21 C22 N23 167.3(2) . . . . ?
C26 N21 C22 C2 174.5(2) . . . . ?
Cu1 N21 C22 C2 -12.9(3) . . . . ?
N3 C2 C22 N23 1.0(4) . . . . ?
N1 C2 C22 N23 -179.5(2) . . . . ?
N3 C2 C22 N21 -178.8(2) . . . . ?
N1 C2 C22 N21 0.7(3) . . . . ?
N21 C22 N23 C24 2.2(4) . . . . ?
C2 C22 N23 C24 -177.6(2) . . . . ?
C22 N23 C24 C25 2.8(4) . . . . ?
C22 N23 C24 C28 -176.2(2) . . . . ?
N23 C24 C25 C26 -4.5(4) . . . . ?
C28 C24 C25 C26 174.4(3) . . . . ?
C22 N21 C26 C25 3.2(4) . . . . ?
Cu1 N21 C26 C25 -167.8(2) . . . . ?
C22 N21 C26 C27 -176.9(3) . . . . ?
Cu1 N21 C26 C27 12.1(4) . . . . ?
C24 C25 C26 N21 1.3(4) . . . . ?
C24 C25 C26 C27 -178.5(3) . . . . ?
N23 C24 C28 C29 -3.5(4) . . . . ?
C25 C24 C28 C29 177.5(3) . . . . ?
N23 C24 C28 C33 176.3(2) . . . . ?
C25 C24 C28 C33 -2.6(4) . . . . ?
C33 C28 C29 C30 0.6(4) . . . . ?
C24 C28 C29 C30 -179.6(3) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
C24 C28 C33 C32 179.9(3) . . . . ?
C47 P1 C41 C46 -162.24(19) . . . . ?
C53 P1 C41 C46 88.8(2) . . . . ?
Cu1 P1 C41 C46 -28.7(2) . . . . ?
C47 P1 C41 C42 14.6(2) . . . . ?
C53 P1 C41 C42 -94.4(2) . . . . ?
Cu1 P1 C41 C42 148.15(19) . . . . ?
C46 C41 C42 C43 -0.6(4) . . . . ?
P1 C41 C42 C43 -177.4(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C44 C45 C46 C41 -0.6(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
P1 C41 C46 C45 177.61(19) . . . . ?
C41 P1 C47 C48 -102.4(2) . . . . ?
C53 P1 C47 C48 4.7(3) . . . . ?
Cu1 P1 C47 C48 128.8(2) . . . . ?
C41 P1 C47 C52 75.4(2) . . . . ?
C53 P1 C47 C52 -177.5(2) . . . . ?
Cu1 P1 C47 C52 -53.4(2) . . . . ?
C52 C47 C48 C49 1.4(4) . . . . ?
P1 C47 C48 C49 179.3(2) . . . . ?
C47 C48 C49 C50 -1.7(5) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C50 C51 C52 C47 0.5(4) . . . . ?
C48 C47 C52 C51 -0.8(4) . . . . ?
P1 C47 C52 C51 -178.7(2) . . . . ?
C47 P1 C53 C58 -89.9(2) . . . . ?
C41 P1 C53 C58 16.4(2) . . . . ?
Cu1 P1 C53 C58 137.82(19) . . . . ?
C47 P1 C53 C54 94.7(2) . . . . ?
C41 P1 C53 C54 -158.9(2) . . . . ?
Cu1 P1 C53 C54 -37.5(2) . . . . ?
C58 C53 C54 C55 -1.1(3) . . . . ?
P1 C53 C54 C55 174.36(18) . . . . ?
C58 C53 C54 S1 177.67(18) . . . . ?
P1 C53 C54 S1 -6.9(3) . . . . ?
O62 S1 C54 C55 129.67(19) . . . . ?
O63 S1 C54 C55 7.5(2) . . . . ?
O61 S1 C54 C55 -111.6(2) . . . . ?
O62 S1 C54 C53 -49.1(2) . . . . ?
O63 S1 C54 C53 -171.29(19) . . . . ?
O61 S1 C54 C53 69.6(2) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
S1 C54 C55 C56 -178.84(19) . . . . ?
C54 C55 C56 C57 0.9(4) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C56 C57 C58 C53 -0.6(4) . . . . ?
C54 C53 C58 C57 1.4(4) . . . . ?
P1 C53 C58 C57 -174.03(19) . . . . ?
O62 S1 O61 Cu1 44.33(13) . . . . ?
O63 S1 O61 Cu1 175.70(9) . . . . ?
C54 S1 O61 Cu1 -69.41(12) . . . . ?
N1 Cu1 O61 S1 -119.77(10) . . . . ?
N21 Cu1 O61 S1 156.45(10) . . . . ?
P1 Cu1 O61 S1 25.05(10) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR HAKMABIS                                             #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_MAHAKCLUST
_database_code_depnum_ccdc_archive 'CCDC 1417484'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_date             2015-05-18T12:12:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 Cu2 O8 P2 S2, 2(C H4 O) '
_chemical_formula_sum            'C40 H44 Cu2 O10 P2 S2'
_chemical_formula_weight         937.89
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4560(3)
_cell_length_b                   11.3750(5)
_cell_length_c                   18.0053(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.129(2)
_cell_angle_gamma                90
_cell_volume                     2057.20(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2418
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.97
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.903


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_number            17933
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4715
_reflns_number_gt                3539
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   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)+(0.0283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4715
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.087

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 0.3304(3) 0.8739(2) 0.55132(15) 0.0183(6) Uani 1 1 d . . .
C2 C 0.4401(3) 0.9413(2) 0.59034(17) 0.0267(7) Uani 1 1 d . . .
H2 H 0.5226 0.9038 0.614 0.032 Uiso 1 1 calc R . .
C3 C 0.4298(3) 1.0621(2) 0.59489(18) 0.0309(7) Uani 1 1 d . . .
H3 H 0.5046 1.1065 0.623 0.037 Uiso 1 1 calc R . .
C4 C 0.3132(3) 1.1184(2) 0.55937(16) 0.0292(7) Uani 1 1 d . . .
H4 H 0.3076 1.2017 0.5615 0.035 Uiso 1 1 calc R . .
C5 C 0.2041(3) 1.0533(2) 0.52050(17) 0.0332(8) Uani 1 1 d . . .
H5 H 0.1226 1.0918 0.4962 0.04 Uiso 1 1 calc R . .
C6 C 0.2122(3) 0.9315(2) 0.51659(16) 0.0268(7) Uani 1 1 d . . .
H6 H 0.1361 0.8875 0.4899 0.032 Uiso 1 1 calc R . .
C7 C 0.2071(2) 0.6775(2) 0.46465(15) 0.0175(6) Uani 1 1 d . . .
C8 C 0.2153(3) 0.6940(2) 0.38981(16) 0.0231(6) Uani 1 1 d . . .
H8 H 0.2976 0.7174 0.3816 0.028 Uiso 1 1 calc R . .
C9 C 0.1053(3) 0.6769(2) 0.32677(17) 0.0315(7) Uani 1 1 d . . .
H9 H 0.112 0.6885 0.2757 0.038 Uiso 1 1 calc R . .
C10 C -0.0140(3) 0.6430(2) 0.3389(2) 0.0352(8) Uani 1 1 d . . .
H10 H -0.0901 0.6323 0.2961 0.042 Uiso 1 1 calc R . .
C11 C -0.0233(3) 0.6246(3) 0.4126(2) 0.0341(8) Uani 1 1 d . . .
H11 H -0.1055 0.5999 0.4204 0.041 Uiso 1 1 calc R . .
C12 C 0.0858(3) 0.6417(2) 0.47532(17) 0.0249(7) Uani 1 1 d . . .
H12 H 0.0785 0.6291 0.5261 0.03 Uiso 1 1 calc R . .
C13 C 0.3152(2) 0.6545(2) 0.62965(15) 0.0163(6) Uani 1 1 d . . .
C14 C 0.2385(3) 0.7194(2) 0.66760(16) 0.0212(6) Uani 1 1 d . . .
H14 H 0.2051 0.7939 0.6475 0.025 Uiso 1 1 calc R . .
C15 C 0.2098(3) 0.6781(2) 0.73381(16) 0.0237(6) Uani 1 1 d . . .
H15 H 0.1554 0.723 0.7576 0.028 Uiso 1 1 calc R . .
C16 C 0.2606(3) 0.5716(2) 0.76462(16) 0.0250(7) Uani 1 1 d . . .
H16 H 0.2435 0.5438 0.8107 0.03 Uiso 1 1 calc R . .
C17 C 0.3365(3) 0.5051(2) 0.72858(15) 0.0206(6) Uani 1 1 d . . .
H17 H 0.3705 0.4313 0.7499 0.025 Uiso 1 1 calc R . .
C18 C 0.3635(2) 0.5447(2) 0.66199(14) 0.0157(6) Uani 1 1 d . . .
O21 O 0.62334(16) 0.57619(15) 0.45769(10) 0.0187(4) Uani 1 1 d . . .
O22 O 0.73584(19) 0.72227(16) 0.59293(12) 0.0244(5) Uani 1 1 d . . .
H22 H 0.744(3) 0.771(3) 0.6227(18) 0.037 Uiso 1 1 d . . .
C23 C 0.8466(3) 0.6443(3) 0.6151(2) 0.0384(8) Uani 1 1 d . . .
H23A H 0.8477 0.6061 0.6641 0.058 Uiso 1 1 calc R . .
H23B H 0.9293 0.6888 0.6216 0.058 Uiso 1 1 calc R . .
H23C H 0.8391 0.5844 0.575 0.058 Uiso 1 1 calc R . .
O1 O 0.58251(16) 0.51282(14) 0.62108(10) 0.0177(4) Uani 1 1 d . . .
O2 O 0.48880(17) 0.34566(14) 0.67000(10) 0.0204(4) Uani 1 1 d . . .
P1 P 0.35309(6) 0.71507(6) 0.54324(4) 0.01539(16) Uani 1 1 d . . .
S1 S 0.46114(6) 0.44933(5) 0.62047(4) 0.01560(15) Uani 1 1 d . . .
Cu1 Cu 0.54908(3) 0.66123(3) 0.540495(18) 0.01697(10) Uani 1 1 d . . .
O32 O 0.7977(2) 0.8915(2) 0.69853(13) 0.0446(6) Uani 1 1 d . . .
H32 H 0.849(4) 0.873(3) 0.737(2) 0.067 Uiso 1 1 d . . .
C31 C 0.7956(3) 1.0136(3) 0.68605(19) 0.0429(9) Uani 1 1 d . . .
H31A H 0.7612 1.0533 0.7249 0.064 Uiso 1 1 calc R . .
H31B H 0.738 1.0313 0.6343 0.064 Uiso 1 1 calc R . .
H31C H 0.8861 1.0413 0.6903 0.064 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   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 C6 1.384(4) . ?
C1 C2 1.396(4) . ?
C1 P1 1.834(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.95 . ?
C3 C4 1.368(4) . ?
C3 H3 0.95 . ?
C4 C5 1.378(4) . ?
C4 H4 0.95 . ?
C5 C6 1.391(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.387(4) . ?
C7 C12 1.395(4) . ?
C7 P1 1.821(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.95 . ?
C9 C10 1.380(4) . ?
C9 H9 0.95 . ?
C10 C11 1.373(4) . ?
C10 H10 0.95 . ?
C11 C12 1.378(4) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.400(3) . ?
C13 C18 1.410(3) . ?
C13 P1 1.842(3) . ?
C14 C15 1.390(4) . ?
C14 H14 0.95 . ?
C15 C16 1.375(4) . ?
C15 H15 0.95 . ?
C16 C17 1.382(3) . ?
C16 H16 0.95 . ?
C17 C18 1.381(3) . ?
C17 H17 0.95 . ?
C18 S1 1.790(2) . ?
O21 S1 1.4678(18) 3_666 ?
O21 Cu1 2.0987(16) . ?
O22 C23 1.425(3) . ?
O22 Cu1 2.0402(19) . ?
O22 H22 0.76(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
O1 S1 1.4575(17) . ?
O1 Cu1 2.1899(17) . ?
O2 S1 1.4582(17) . ?
P1 Cu1 2.1525(7) . ?
S1 O21 1.4678(18) 3_666 ?
O32 C31 1.406(4) . ?
O32 H32 0.77(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?


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
C6 C1 C2 118.2(2) . . ?
C6 C1 P1 123.3(2) . . ?
C2 C1 P1 118.3(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 P1 117.3(2) . . ?
C12 C7 P1 124.0(2) . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 116.9(2) . . ?
C14 C13 P1 120.1(2) . . ?
C18 C13 P1 122.94(19) . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119 . . ?
C13 C14 H14 119 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 S1 116.3(2) . . ?
C13 C18 S1 122.99(19) . . ?
S1 O21 Cu1 121.96(10) 3_666 . ?
C23 O22 Cu1 121.13(17) . . ?
C23 O22 H22 109(2) . . ?
Cu1 O22 H22 119(2) . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 O1 Cu1 113.49(9) . . ?
C7 P1 C1 101.17(12) . . ?
C7 P1 C13 103.78(12) . . ?
C1 P1 C13 103.81(11) . . ?
C7 P1 Cu1 120.89(9) . . ?
C1 P1 Cu1 115.30(9) . . ?
C13 P1 Cu1 110.01(9) . . ?
O1 S1 O2 111.82(10) . . ?
O1 S1 O21 113.33(10) . 3_666 ?
O2 S1 O21 113.00(11) . 3_666 ?
O1 S1 C18 107.04(11) . . ?
O2 S1 C18 105.91(11) . . ?
O21 S1 C18 105.02(11) 3_666 . ?
O22 Cu1 O21 89.44(7) . . ?
O22 Cu1 P1 133.43(6) . . ?
O21 Cu1 P1 133.63(5) . . ?
O22 Cu1 O1 89.98(7) . . ?
O21 Cu1 O1 95.33(7) . . ?
P1 Cu1 O1 100.48(5) . . ?
C31 O32 H32 113(3) . . ?
O32 C31 H31A 109.5 . . ?
O32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(4) . . . . ?
P1 C1 C2 C3 176.9(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
P1 C1 C6 C5 -175.6(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
P1 C7 C8 C9 -174.6(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
P1 C7 C12 C11 174.4(2) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
P1 C13 C14 C15 -178.7(2) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C16 C17 C18 S1 -179.2(2) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
P1 C13 C18 C17 177.51(19) . . . . ?
C14 C13 C18 S1 179.14(19) . . . . ?
P1 C13 C18 S1 -2.6(3) . . . . ?
C8 C7 P1 C1 83.4(2) . . . . ?
C12 C7 P1 C1 -91.8(2) . . . . ?
C8 C7 P1 C13 -169.2(2) . . . . ?
C12 C7 P1 C13 15.6(2) . . . . ?
C8 C7 P1 Cu1 -45.4(2) . . . . ?
C12 C7 P1 Cu1 139.46(19) . . . . ?
C6 C1 P1 C7 13.6(3) . . . . ?
C2 C1 P1 C7 -162.2(2) . . . . ?
C6 C1 P1 C13 -93.8(2) . . . . ?
C2 C1 P1 C13 90.4(2) . . . . ?
C6 C1 P1 Cu1 145.8(2) . . . . ?
C2 C1 P1 Cu1 -30.0(2) . . . . ?
C14 C13 P1 C7 -84.1(2) . . . . ?
C18 C13 P1 C7 97.8(2) . . . . ?
C14 C13 P1 C1 21.3(2) . . . . ?
C18 C13 P1 C1 -156.8(2) . . . . ?
C14 C13 P1 Cu1 145.25(19) . . . . ?
C18 C13 P1 Cu1 -32.9(2) . . . . ?
Cu1 O1 S1 O2 175.27(9) . . . . ?
Cu1 O1 S1 O21 46.14(13) . . . 3_666 ?
Cu1 O1 S1 C18 -69.16(13) . . . . ?
C17 C18 S1 O1 -118.8(2) . . . . ?
C13 C18 S1 O1 61.4(2) . . . . ?
C17 C18 S1 O2 0.7(2) . . . . ?
C13 C18 S1 O2 -179.2(2) . . . . ?
C17 C18 S1 O21 120.5(2) . . . 3_666 ?
C13 C18 S1 O21 -59.4(2) . . . 3_666 ?
C23 O22 Cu1 O21 -53.0(2) . . . . ?
C23 O22 Cu1 P1 146.79(19) . . . . ?
C23 O22 Cu1 O1 42.3(2) . . . . ?
S1 O21 Cu1 O22 -153.61(12) 3_666 . . . ?
S1 O21 Cu1 P1 6.51(16) 3_666 . . . ?
S1 O21 Cu1 O1 116.46(12) 3_666 . . . ?
C7 P1 Cu1 O22 157.22(12) . . . . ?
C1 P1 Cu1 O22 35.05(13) . . . . ?
C13 P1 Cu1 O22 -81.90(12) . . . . ?
C7 P1 Cu1 O21 5.15(13) . . . . ?
C1 P1 Cu1 O21 -117.03(12) . . . . ?
C13 P1 Cu1 O21 126.03(11) . . . . ?
C7 P1 Cu1 O1 -102.72(11) . . . . ?
C1 P1 Cu1 O1 135.11(11) . . . . ?
C13 P1 Cu1 O1 18.16(10) . . . . ?
S1 O1 Cu1 O22 166.47(11) . . . . ?
S1 O1 Cu1 O21 -104.09(11) . . . . ?
S1 O1 Cu1 P1 32.12(11) . . . . ?


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#===END OF CIF FILE FOR MAHAKCLUST                                           #
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