# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_10%Cu
_database_code_depnum_ccdc_archive 'CCDC 1021744'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C128 H96 Cl8 Cu0.78 N24 O24 S8 Zn7.22, 13(C4 H9 N O)'
_chemical_formula_sum            'C180 H213 Cl8 Cu0.78 N37 O37 S8 Zn7.22'
_chemical_formula_weight         4548.49

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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.852(4)
_cell_length_b                   19.026(4)
_cell_length_c                   31.163(6)
_cell_angle_alpha                96.31(3)
_cell_angle_beta                 101.99(3)
_cell_angle_gamma                90.83(3)
_cell_volume                     10860(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4702
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92354
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.50
_reflns_number_total             48022
_reflns_number_gt                29850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          SQUEEZE
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 0.079 0.300 0.052 5030 1234 ' '
_platon_squeeze_details          
;
SQUEEZE removed about 13 disordered DMA molecules per formula unit. 
This value calculated based upon volume/count_electrons analysis.
;

_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)+(0.1131P)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_extinction_coef       ?
_refine_ls_number_reflns         48022
_refine_ls_number_parameters     1765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.2225
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.45170(3) 0.89656(3) 0.73711(2) 0.03615(15) Uani 1 1 d . . .
Zn2 Zn 0.58784(3) 0.68224(3) 0.73986(2) 0.03035(14) Uani 1 1 d . . .
Zn3 Zn 0.46574(3) 0.46086(3) 0.747819(19) 0.02830(13) Uani 1 1 d . . .
Zn4 Zn 0.23434(3) 0.35041(3) 0.749544(19) 0.02906(13) Uani 1 1 d . . .
Zn5 Zn 0.00737(3) 0.46768(3) 0.74987(2) 0.02983(13) Uani 1 1 d . . .
Zn6 Zn -0.12983(3) 0.68139(3) 0.75095(2) 0.03228(14) Uani 1 1 d . . .
Zn7 Zn -0.00061(4) 0.90570(3) 0.75598(2) 0.03867(16) Uani 1 1 d . . .
Zn8 Zn 0.22831(3) 1.01522(3) 0.74591(2) 0.03606(15) Uani 1 1 d . . .
S1 S 0.65745(8) 0.76415(7) 0.79029(5) 0.0414(3) Uani 1 1 d . . .
S2 S 0.61822(7) 0.60377(7) 0.68709(5) 0.0349(3) Uani 1 1 d . . .
S3 S 0.31672(7) 0.30627(7) 0.80353(5) 0.0363(3) Uani 1 1 d . . .
S4 S 0.14978(7) 0.28702(8) 0.69591(5) 0.0389(3) Uani 1 1 d . . .
S5 S -0.16573(8) 0.61735(7) 0.80075(5) 0.0381(3) Uani 1 1 d . . .
S6 S -0.19927(7) 0.74037(7) 0.69817(5) 0.0354(3) Uani 1 1 d . . .
S7 S 0.19043(8) 1.07885(8) 0.80379(5) 0.0432(3) Uani 1 1 d . . .
S8 S 0.28015(7) 1.07214(7) 0.69930(5) 0.0347(3) Uani 1 1 d . . .
Cl1 Cl 0.15706(10) 0.66701(12) 0.77002(7) 0.0744(6) Uani 1 1 d . . .
Cl2 Cl 0.54719(15) 0.94055(10) 0.97240(6) 0.0854(7) Uani 1 1 d . . .
Cl3 Cl -0.05461(9) 0.44192(11) 0.52663(5) 0.0586(4) Uani 1 1 d . . .
Cl4 Cl 0.49194(10) 0.60057(12) 0.99233(6) 0.0698(5) Uani 1 1 d . . .
Cl5 Cl 0.0627(2) 0.83362(14) 0.52751(8) 0.1223(12) Uani 1 1 d . . .
Cl6 Cl 0.07705(9) 0.49533(8) 0.97199(5) 0.0518(4) Uani 1 1 d . . .
Cl7 Cl 0.34632(9) 0.86899(8) 0.51815(5) 0.0490(4) Uani 1 1 d . . .
Cl8 Cl 0.1146(4) 0.9578(4) 0.97449(14) 0.262(4) Uani 1 1 d . . .
N1 N 0.6165(3) 0.8942(2) 0.80694(18) 0.0461(12) Uani 1 1 d . . .
H1 H 0.6580 0.8937 0.8260 0.055 Uiso 1 1 calc R . .
N2 N 0.5342(2) 0.8243(2) 0.75063(14) 0.0297(9) Uani 1 1 d . . .
N3 N 0.5163(2) 0.7593(2) 0.72612(14) 0.0297(9) Uani 1 1 d . . .
N4 N 0.5731(2) 0.4697(2) 0.67386(14) 0.0312(9) Uani 1 1 d . . .
H4 H 0.6029 0.4704 0.6556 0.037 Uiso 1 1 calc R . .
N5 N 0.5338(2) 0.5355(2) 0.73227(13) 0.0262(8) Uani 1 1 d . . .
N6 N 0.5336(2) 0.6022(2) 0.75697(13) 0.0301(9) Uani 1 1 d . . .
N7 N 0.4557(2) 0.3403(2) 0.81950(14) 0.0314(9) Uani 1 1 d . . .
H7 H 0.4542 0.3101 0.8388 0.038 Uiso 1 1 calc R . .
N8 N 0.3874(2) 0.3976(2) 0.76358(13) 0.0269(8) Uani 1 1 d . . .
N9 N 0.3167(2) 0.4093(2) 0.73925(13) 0.0252(8) Uani 1 1 d . . .
N10 N 0.0125(2) 0.3190(2) 0.67869(14) 0.0326(9) Uani 1 1 d . . .
H10 H 0.0120 0.2793 0.6612 0.039 Uiso 1 1 calc R . .
N11 N 0.08420(19) 0.3943(2) 0.73488(13) 0.0256(8) Uani 1 1 d . . .
N12 N 0.1542(2) 0.4135(2) 0.76119(12) 0.0252(8) Uani 1 1 d . . .
N13 N -0.1089(2) 0.4961(2) 0.82077(14) 0.0310(9) Uani 1 1 d . . .
H13 H -0.1383 0.5022 0.8393 0.037 Uiso 1 1 calc R . .
N14 N -0.0661(2) 0.5434(2) 0.76353(14) 0.0304(9) Uani 1 1 d . . .
N15 N -0.0690(2) 0.5994(2) 0.73652(14) 0.0278(9) Uani 1 1 d . . .
N16 N -0.1624(2) 0.8682(2) 0.68209(15) 0.0334(10) Uani 1 1 d . . .
H16 H -0.2027 0.8584 0.6621 0.040 Uiso 1 1 calc R . .
N17 N -0.0822(2) 0.8247(2) 0.74044(15) 0.0356(10) Uani 1 1 d . . .
N18 N -0.0628(2) 0.7680(2) 0.76523(15) 0.0346(10) Uani 1 1 d . . .
N19 N 0.0641(2) 1.0542(2) 0.82503(14) 0.0345(10) Uani 1 1 d . . .
H19 H 0.0776 1.0944 0.8418 0.041 Uiso 1 1 calc R . .
N20 N 0.0870(2) 0.9766(2) 0.76563(14) 0.0320(9) Uani 1 1 d . . .
N21 N 0.1371(2) 0.9564(2) 0.73829(14) 0.0341(10) Uani 1 1 d . . .
N22 N 0.3988(3) 1.0265(2) 0.67315(14) 0.0377(10) Uani 1 1 d . . .
H22 H 0.3882 1.0625 0.6577 0.045 Uiso 1 1 calc R . .
N23 N 0.3652(2) 0.9640(2) 0.72654(14) 0.0326(9) Uani 1 1 d . . .
N24 N 0.3152(2) 0.9534(2) 0.75336(14) 0.0310(9) Uani 1 1 d . . .
O1 O 0.5217(2) 0.9657(2) 0.78238(15) 0.0541(12) Uani 1 1 d . . .
O2 O 0.4131(2) 0.80896(19) 0.69169(12) 0.0387(9) Uani 1 1 d . . .
O3 O 0.3572(2) 0.6830(2) 0.64920(13) 0.0414(9) Uani 1 1 d . . .
O4 O 0.49789(19) 0.39329(19) 0.69832(12) 0.0356(8) Uani 1 1 d . . .
O5 O 0.4615(2) 0.5470(2) 0.79581(12) 0.0386(9) Uani 1 1 d . . .
O6 O 0.5240(2) 0.6716(2) 0.85643(13) 0.0495(11) Uani 1 1 d . . .
O7 O 0.53585(19) 0.41155(19) 0.79407(12) 0.0368(8) Uani 1 1 d . . .
O8 O 0.37343(18) 0.48720(18) 0.70341(12) 0.0324(8) Uani 1 1 d . . .
O9 O 0.23707(17) 0.4560(2) 0.64063(11) 0.0321(8) Uani 1 1 d . . .
O10 O -0.06438(19) 0.40238(19) 0.70032(13) 0.0389(9) Uani 1 1 d . . .
O11 O 0.09982(19) 0.5053(2) 0.79551(12) 0.0376(8) Uani 1 1 d . . .
O12 O 0.22593(19) 0.5118(2) 0.85944(12) 0.0382(9) Uani 1 1 d . . .
O13 O -0.0294(2) 0.41573(19) 0.79708(13) 0.0419(9) Uani 1 1 d . . .
O14 O 0.01687(18) 0.54061(18) 0.70563(12) 0.0326(8) Uani 1 1 d . . .
O15 O 0.0011(2) 0.62999(19) 0.64462(12) 0.0390(9) Uani 1 1 d . . .
O16 O -0.0745(3) 0.9573(2) 0.71101(19) 0.0731(16) Uani 1 1 d . . .
O17 O 0.0369(2) 0.8371(2) 0.80149(14) 0.0511(11) Uani 1 1 d . . .
O18 O -0.0067(2) 0.7205(2) 0.85723(14) 0.0481(10) Uani 1 1 d . . .
O19 O -0.0303(3) 0.9716(2) 0.80576(18) 0.0674(14) Uani 1 1 d . . .
O20 O 0.0567(3) 0.8625(2) 0.71084(15) 0.0544(11) Uani 1 1 d . . .
O21 O 0.1769(3) 0.9223(2) 0.65686(15) 0.0600(12) Uani 1 1 d . . .
O22 O 0.4828(2) 0.9422(2) 0.68584(15) 0.0521(11) Uani 1 1 d . . .
O23 O 0.3924(2) 0.8705(2) 0.78259(13) 0.0422(9) Uani 1 1 d . . .
O24 O 0.3125(2) 0.9042(3) 0.85167(14) 0.0577(12) Uani 1 1 d . . .
C1 C 0.6468(4) 1.0047(4) 0.8839(3) 0.064(2) Uani 1 1 d . . .
H1A H 0.6513 0.9584 0.8927 0.077 Uiso 1 1 calc R . .
C2 C 0.6727(5) 1.0642(5) 0.9143(3) 0.079(2) Uani 1 1 d . . .
H2 H 0.6942 1.0585 0.9441 0.095 Uiso 1 1 calc R . .
C3 C 0.6670(5) 1.1297(4) 0.9011(3) 0.077(2) Uani 1 1 d . . .
H3 H 0.6858 1.1692 0.9219 0.093 Uiso 1 1 calc R . .
C4 C 0.6350(4) 1.1415(4) 0.8587(4) 0.085(3) Uani 1 1 d . . .
H4A H 0.6332 1.1878 0.8499 0.103 Uiso 1 1 calc R . .
C5 C 0.6061(4) 1.0843(4) 0.8298(3) 0.068(2) Uani 1 1 d . . .
H5 H 0.5795 1.0911 0.8013 0.081 Uiso 1 1 calc R . .
C6 C 0.6154(4) 1.0145(4) 0.8420(3) 0.0603(18) Uani 1 1 d . . .
C7 C 0.5819(4) 0.9548(3) 0.8070(2) 0.0504(16) Uani 1 1 d . . .
C8 C 0.5933(3) 0.8308(3) 0.77934(18) 0.0366(12) Uani 1 1 d . . .
C9 C 0.4540(3) 0.7584(3) 0.69681(17) 0.0320(11) Uani 1 1 d . . .
C10 C 0.4326(3) 0.6890(3) 0.66635(17) 0.0382(12) Uani 1 1 d . . .
H10A H 0.4584 0.6873 0.6417 0.046 Uiso 1 1 calc R . .
H10B H 0.4476 0.6485 0.6831 0.046 Uiso 1 1 calc R . .
C11 C 0.3136(3) 0.6776(3) 0.67945(18) 0.0365(12) Uani 1 1 d . . .
C12 C 0.3371(3) 0.6705(4) 0.7235(2) 0.0496(16) Uani 1 1 d . . .
H12 H 0.3876 0.6675 0.7348 0.060 Uiso 1 1 calc R . .
C13 C 0.2913(3) 0.6676(4) 0.7509(2) 0.0473(15) Uani 1 1 d . . .
H13A H 0.3094 0.6639 0.7814 0.057 Uiso 1 1 calc R . .
C14 C 0.2185(3) 0.6700(3) 0.7347(2) 0.0395(13) Uani 1 1 d . . .
C15 C 0.1930(3) 0.6740(4) 0.6920(3) 0.0582(18) Uani 1 1 d . . .
H15 H 0.1420 0.6742 0.6813 0.070 Uiso 1 1 calc R . .
C16 C 0.2389(3) 0.6777(4) 0.6624(2) 0.0518(16) Uani 1 1 d . . .
H16A H 0.2201 0.6803 0.6319 0.062 Uiso 1 1 calc R . .
C17 C 0.5442(3) 0.2803(3) 0.64623(19) 0.0423(14) Uani 1 1 d . . .
H17 H 0.5367 0.2709 0.6743 0.051 Uiso 1 1 calc R . .
C18 C 0.5525(4) 0.2251(3) 0.6157(2) 0.0523(16) Uani 1 1 d . . .
H18 H 0.5534 0.1780 0.6232 0.063 Uiso 1 1 calc R . .
C19 C 0.5597(3) 0.2380(3) 0.5739(2) 0.0512(16) Uani 1 1 d . . .
H19A H 0.5651 0.2000 0.5525 0.061 Uiso 1 1 calc R . .
C20 C 0.5587(3) 0.3078(3) 0.5636(2) 0.0486(15) Uani 1 1 d . . .
H20 H 0.5622 0.3169 0.5347 0.058 Uiso 1 1 calc R . .
C21 C 0.5527(3) 0.3638(3) 0.59489(18) 0.0369(12) Uani 1 1 d . . .
H21 H 0.5526 0.4112 0.5880 0.044 Uiso 1 1 calc R . .
C22 C 0.5467(3) 0.3486(3) 0.63671(16) 0.0291(10) Uani 1 1 d . . .
C23 C 0.5368(3) 0.4077(3) 0.67256(17) 0.0322(11) Uani 1 1 d . . .
C24 C 0.5695(3) 0.5321(2) 0.70033(16) 0.0290(10) Uani 1 1 d . . .
C25 C 0.4951(3) 0.5998(3) 0.78820(16) 0.0309(11) Uani 1 1 d . . .
C26 C 0.4872(3) 0.6705(3) 0.81271(14) 0.0309(11) Uani 1 1 d . . .
H26A H 0.5075 0.7083 0.7988 0.037 Uiso 1 1 calc R . .
H26B H 0.4352 0.6791 0.8115 0.037 Uiso 1 1 calc R . .
C27 C 0.5271(4) 0.7370(3) 0.88317(19) 0.0456(14) Uani 1 1 d . . .
C28 C 0.5673(6) 0.7396(4) 0.9252(2) 0.093(3) Uani 1 1 d . . .
H28 H 0.5916 0.6992 0.9353 0.111 Uiso 1 1 calc R . .
C29 C 0.5720(6) 0.8027(4) 0.9532(3) 0.095(3) Uani 1 1 d . . .
H29 H 0.5983 0.8053 0.9829 0.114 Uiso 1 1 calc R . .
C30 C 0.5385(4) 0.8605(3) 0.9376(2) 0.0599(19) Uani 1 1 d . . .
C31 C 0.5015(4) 0.8583(3) 0.8958(2) 0.0453(14) Uani 1 1 d . . .
H31 H 0.4803 0.8998 0.8855 0.054 Uiso 1 1 calc R . .
C32 C 0.4941(3) 0.7967(3) 0.86799(17) 0.0359(12) Uani 1 1 d . . .
H32 H 0.4666 0.7949 0.8386 0.043 Uiso 1 1 calc R . .
C33 C 0.5761(3) 0.3350(3) 0.89666(19) 0.0387(12) Uani 1 1 d . . .
H33 H 0.5299 0.3348 0.9043 0.046 Uiso 1 1 calc R . .
C34 C 0.6382(3) 0.3195(3) 0.9266(2) 0.0471(15) Uani 1 1 d . . .
H34 H 0.6341 0.3073 0.9548 0.057 Uiso 1 1 calc R . .
C35 C 0.7044(3) 0.3215(3) 0.9162(2) 0.0453(14) Uani 1 1 d . . .
H35 H 0.7458 0.3118 0.9376 0.054 Uiso 1 1 calc R . .
C36 C 0.7134(3) 0.3369(3) 0.8767(2) 0.0478(15) Uani 1 1 d . . .
H36 H 0.7606 0.3382 0.8704 0.057 Uiso 1 1 calc R . .
C37 C 0.6527(3) 0.3512(3) 0.8446(2) 0.0491(15) Uani 1 1 d . . .
H37 H 0.6581 0.3609 0.8161 0.059 Uiso 1 1 calc R . .
C38 C 0.5840(3) 0.3508(3) 0.85534(17) 0.0325(11) Uani 1 1 d . . .
C39 C 0.5224(3) 0.3694(3) 0.82043(17) 0.0314(11) Uani 1 1 d . . .
C40 C 0.3891(3) 0.3518(3) 0.79201(16) 0.0310(11) Uani 1 1 d . . .
C41 C 0.3174(3) 0.4579(3) 0.71065(16) 0.0292(10) Uani 1 1 d . . .
C42 C 0.2445(3) 0.4771(3) 0.68654(17) 0.0336(11) Uani 1 1 d . . .
H42A H 0.2060 0.4533 0.6976 0.040 Uiso 1 1 calc R . .
H42B H 0.2393 0.5289 0.6918 0.040 Uiso 1 1 calc R . .
C43 C 0.1679(3) 0.4532(3) 0.61553(17) 0.0293(10) Uani 1 1 d . . .
C44 C 0.1590(3) 0.4279(3) 0.57201(17) 0.0339(11) Uani 1 1 d . . .
H44 H 0.2000 0.4131 0.5605 0.041 Uiso 1 1 calc R . .
C45 C 0.0914(3) 0.4233(3) 0.54450(18) 0.0386(12) Uani 1 1 d . . .
H45 H 0.0856 0.4053 0.5143 0.046 Uiso 1 1 calc R . .
C46 C 0.0317(3) 0.4453(3) 0.56128(17) 0.0327(11) Uani 1 1 d . . .
C47 C 0.0400(3) 0.4735(3) 0.60427(18) 0.0391(12) Uani 1 1 d . . .
H47 H -0.0008 0.4905 0.6152 0.047 Uiso 1 1 calc R . .
C48 C 0.1086(3) 0.4773(3) 0.63222(18) 0.0339(11) Uani 1 1 d . . .
H48 H 0.1147 0.4961 0.6623 0.041 Uiso 1 1 calc R . .
C49 C -0.1835(3) 0.3231(4) 0.6501(2) 0.0556(17) Uani 1 1 d . . .
H49 H -0.1903 0.3446 0.6779 0.067 Uiso 1 1 calc R . .
C50 C -0.2420(4) 0.2944(4) 0.6172(3) 0.0592(18) Uani 1 1 d . . .
H50 H -0.2892 0.2930 0.6235 0.071 Uiso 1 1 calc R . .
C51 C -0.2328(3) 0.2684(3) 0.5759(2) 0.0512(17) Uani 1 1 d . . .
H51 H -0.2742 0.2518 0.5539 0.061 Uiso 1 1 calc R . .
C52 C -0.1655(4) 0.2655(3) 0.5654(2) 0.0539(17) Uani 1 1 d . . .
H52 H -0.1609 0.2467 0.5367 0.065 Uiso 1 1 calc R . .
C53 C -0.1020(3) 0.2909(3) 0.5979(2) 0.0473(15) Uani 1 1 d . . .
H53 H -0.0549 0.2892 0.5916 0.057 Uiso 1 1 calc R . .
C54 C -0.1134(3) 0.3185(3) 0.64013(18) 0.0384(13) Uani 1 1 d . . .
C55 C -0.0519(3) 0.3506(3) 0.67450(18) 0.0351(11) Uani 1 1 d . . .
C56 C 0.0790(3) 0.3388(2) 0.70587(16) 0.0267(10) Uani 1 1 d . . .
C57 C 0.1540(3) 0.4692(3) 0.79008(16) 0.0335(11) Uani 1 1 d . . .
C58 C 0.2302(3) 0.4945(3) 0.81550(16) 0.0327(11) Uani 1 1 d . . .
H58A H 0.2650 0.4565 0.8130 0.039 Uiso 1 1 calc R . .
H58B H 0.2468 0.5363 0.8035 0.039 Uiso 1 1 calc R . .
C59 C 0.2922(3) 0.5322(3) 0.88834(18) 0.0402(13) Uani 1 1 d . . .
C60 C 0.3566(3) 0.5425(3) 0.87644(18) 0.0361(12) Uani 1 1 d . . .
H60 H 0.3593 0.5348 0.8462 0.043 Uiso 1 1 calc R . .
C61 C 0.4192(3) 0.5643(3) 0.90852(19) 0.0428(13) Uani 1 1 d . . .
H61 H 0.4638 0.5725 0.9000 0.051 Uiso 1 1 calc R . .
C62 C 0.4157(3) 0.5734(4) 0.9510(2) 0.0508(16) Uani 1 1 d . . .
C63 C 0.3499(4) 0.5642(4) 0.9651(2) 0.0553(17) Uani 1 1 d . . .
H63 H 0.3476 0.5724 0.9954 0.066 Uiso 1 1 calc R . .
C64 C 0.2889(3) 0.5428(4) 0.93286(19) 0.0466(15) Uani 1 1 d . . .
H64 H 0.2439 0.5352 0.9412 0.056 Uiso 1 1 calc R . .
C65 C -0.0921(3) 0.4165(3) 0.89816(19) 0.0377(12) Uani 1 1 d . . .
H65 H -0.0965 0.4659 0.9053 0.045 Uiso 1 1 calc R . .
C66 C -0.0985(3) 0.3697(3) 0.9287(2) 0.0437(13) Uani 1 1 d . . .
H66 H -0.1066 0.3874 0.9569 0.052 Uiso 1 1 calc R . .
C67 C -0.0931(3) 0.2979(3) 0.91825(19) 0.0436(14) Uani 1 1 d . . .
H67 H -0.0993 0.2663 0.9389 0.052 Uiso 1 1 calc R . .
C68 C -0.0791(4) 0.2722(3) 0.8786(2) 0.0495(15) Uani 1 1 d . . .
H68 H -0.0733 0.2229 0.8720 0.059 Uiso 1 1 calc R . .
C69 C -0.0731(3) 0.3186(3) 0.8476(2) 0.0458(14) Uani 1 1 d . . .
H69 H -0.0648 0.3004 0.8195 0.055 Uiso 1 1 calc R . .
C70 C -0.0791(3) 0.3904(3) 0.85742(18) 0.0339(11) Uani 1 1 d . . .
C71 C -0.0705(3) 0.4367(3) 0.82270(17) 0.0305(11) Uani 1 1 d . . .
C72 C -0.1077(3) 0.5497(2) 0.79269(18) 0.0303(11) Uani 1 1 d . . .
C73 C -0.0236(3) 0.5924(3) 0.70955(17) 0.0306(11) Uani 1 1 d . . .
C74 C -0.0196(3) 0.6539(3) 0.68396(17) 0.0355(12) Uani 1 1 d . . .
H74A H -0.0675 0.6757 0.6775 0.043 Uiso 1 1 calc R . .
H74B H 0.0163 0.6902 0.7014 0.043 Uiso 1 1 calc R . .
C75 C 0.0109(3) 0.6811(3) 0.61747(18) 0.0395(13) Uani 1 1 d . . .
C76 C 0.0375(5) 0.6586(5) 0.5811(3) 0.080(2) Uani 1 1 d . . .
H76 H 0.0447 0.6096 0.5743 0.096 Uiso 1 1 calc R . .
C77 C 0.0542(5) 0.7064(5) 0.5541(2) 0.079(3) Uani 1 1 d . . .
H77 H 0.0752 0.6905 0.5297 0.094 Uiso 1 1 calc R . .
C78 C 0.0411(6) 0.7753(4) 0.5621(3) 0.084(3) Uani 1 1 d . . .
C79 C 0.0139(5) 0.7965(4) 0.5986(2) 0.077(3) Uani 1 1 d . . .
H79 H 0.0051 0.8452 0.6049 0.092 Uiso 1 1 calc R . .
C80 C -0.0015(4) 0.7498(3) 0.6268(2) 0.0508(16) Uani 1 1 d . . .
H80 H -0.0202 0.7659 0.6521 0.061 Uiso 1 1 calc R . .
C81 C -0.1570(4) 1.0515(4) 0.6613(3) 0.0598(18) Uani 1 1 d . . .
H81 H -0.1353 1.0704 0.6907 0.072 Uiso 1 1 calc R . .
C82 C -0.1835(4) 1.0972(4) 0.6296(3) 0.072(2) Uani 1 1 d . . .
H82 H -0.1837 1.1468 0.6377 0.086 Uiso 1 1 calc R . .
C83 C -0.2092(4) 1.0684(4) 0.5865(3) 0.074(2) Uani 1 1 d . . .
H83 H -0.2249 1.0992 0.5647 0.089 Uiso 1 1 calc R . .
C84 C -0.2128(4) 0.9963(4) 0.5740(3) 0.066(2) Uani 1 1 d . . .
H84 H -0.2313 0.9783 0.5440 0.080 Uiso 1 1 calc R . .
C85 C -0.1892(3) 0.9492(3) 0.6054(2) 0.0495(15) Uani 1 1 d . . .
H85 H -0.1911 0.8995 0.5972 0.059 Uiso 1 1 calc R . .
C86 C -0.1624(3) 0.9789(3) 0.6496(2) 0.0477(15) Uani 1 1 d . . .
C87 C -0.1310(3) 0.9321(3) 0.6825(2) 0.0487(15) Uani 1 1 d . . .
C88 C -0.1396(3) 0.8142(3) 0.70944(17) 0.0323(11) Uani 1 1 d . . .
C89 C -0.0010(3) 0.7809(3) 0.7951(2) 0.0404(13) Uani 1 1 d . . .
C90 C 0.0249(3) 0.7195(3) 0.82051(19) 0.0395(13) Uani 1 1 d . . .
H90A H 0.0115 0.6743 0.8012 0.047 Uiso 1 1 calc R . .
H90B H 0.0784 0.7230 0.8302 0.047 Uiso 1 1 calc R . .
C91 C 0.0123(3) 0.6636(3) 0.8820(2) 0.0438(14) Uani 1 1 d . . .
C92 C -0.0167(4) 0.6623(4) 0.9198(2) 0.069(2) Uani 1 1 d . . .
H92 H -0.0498 0.6969 0.9265 0.083 Uiso 1 1 calc R . .
C93 C 0.0028(4) 0.6111(4) 0.9473(2) 0.066(2) Uani 1 1 d . . .
H93 H -0.0150 0.6110 0.9737 0.079 Uiso 1 1 calc R . .
C94 C 0.0490(3) 0.5594(3) 0.9360(2) 0.0417(13) Uani 1 1 d . . .
C95 C 0.0758(3) 0.5580(3) 0.89879(17) 0.0404(13) Uani 1 1 d . . .
H95 H 0.1073 0.5221 0.8918 0.049 Uiso 1 1 calc R . .
C96 C 0.0561(3) 0.6106(3) 0.87091(17) 0.0343(11) Uani 1 1 d . . .
H96 H 0.0730 0.6095 0.8442 0.041 Uiso 1 1 calc R . .
C97 C 0.0071(5) 1.0846(4) 0.9043(3) 0.075(2) Uani 1 1 d . . .
H97 H 0.0585 1.0882 0.9087 0.090 Uiso 1 1 calc R . .
C98 C -0.0284(9) 1.1119(5) 0.9396(3) 0.115(5) Uani 1 1 d . . .
H98 H -0.0046 1.1310 0.9685 0.138 Uiso 1 1 calc R . .
C99 C -0.1104(8) 1.1047(6) 0.9222(5) 0.111(4) Uani 1 1 d . . .
H99 H -0.1390 1.1263 0.9414 0.133 Uiso 1 1 calc R . .
C100 C -0.1429(9) 1.0760(7) 0.8885(6) 0.182(9) Uani 1 1 d . . .
H100 H -0.1941 1.0693 0.8843 0.218 Uiso 1 1 calc R . .
C101 C -0.1102(6) 1.0527(6) 0.8559(5) 0.135(5) Uani 1 1 d . . .
H101 H -0.1377 1.0358 0.8274 0.163 Uiso 1 1 calc R . .
C102 C -0.0328(5) 1.0539(4) 0.8649(3) 0.084(3) Uani 1 1 d . . .
C103 C 0.0036(3) 1.0224(3) 0.8301(2) 0.0471(15) Uani 1 1 d . . .
C104 C 0.1103(3) 1.0298(3) 0.79480(16) 0.0303(10) Uani 1 1 d . . .
C105 C 0.1161(3) 0.8961(3) 0.71197(17) 0.0375(12) Uani 1 1 d . . .
C106 C 0.1657(3) 0.8682(3) 0.68305(18) 0.0403(13) Uani 1 1 d . . .
H10C H 0.2125 0.8560 0.7012 0.048 Uiso 1 1 calc R . .
H10D H 0.1436 0.8251 0.6639 0.048 Uiso 1 1 calc R . .
C107 C 0.2191(4) 0.9063(3) 0.6252(2) 0.0487(15) Uani 1 1 d . . .
C108 C 0.2135(4) 0.9498(4) 0.5924(2) 0.0606(19) Uani 1 1 d . . .
H108 H 0.1824 0.9886 0.5924 0.073 Uiso 1 1 calc R . .
C109 C 0.2520(4) 0.9379(4) 0.5599(2) 0.0548(16) Uani 1 1 d . . .
H109 H 0.2468 0.9677 0.5370 0.066 Uiso 1 1 calc R . .
C110 C 0.2971(3) 0.8841(3) 0.56028(17) 0.0332(11) Uani 1 1 d . . .
C111 C 0.3088(3) 0.8430(3) 0.59374(19) 0.0455(14) Uani 1 1 d . . .
H111 H 0.3429 0.8067 0.5944 0.055 Uiso 1 1 calc R . .
C112 C 0.2693(3) 0.8552(3) 0.62781(19) 0.0465(14) Uani 1 1 d . . .
H112 H 0.2778 0.8281 0.6521 0.056 Uiso 1 1 calc R . .
C113 C 0.56303(18) 1.0090(2) 0.63257(13) 0.067(2) Uani 1 1 d G . .
H113 H 0.5928 0.9972 0.6592 0.081 Uiso 1 1 calc R . .
C114 C 0.5943(2) 1.0246(2) 0.59791(15) 0.146(7) Uani 1 1 d G . .
H114 H 0.6454 1.0235 0.6008 0.176 Uiso 1 1 calc R . .
C115 C 0.5507(3) 1.04178(17) 0.55901(12) 0.142(7) Uani 1 1 d G . .
H115 H 0.5721 1.0525 0.5353 0.170 Uiso 1 1 calc R . .
C116 C 0.4759(3) 1.0433(2) 0.55478(10) 0.103(4) Uani 1 1 d G . .
H116 H 0.4461 1.0551 0.5282 0.124 Uiso 1 1 calc R . .
C117 C 0.4447(2) 1.02773(18) 0.58944(9) 0.067(2) Uani 1 1 d G . .
H117 H 0.3935 1.0288 0.5865 0.080 Uiso 1 1 calc R . .
C118 C 0.48822(18) 1.01054(12) 0.62834(9) 0.061(2) Uani 1 1 d G . .
C119 C 0.45579(14) 0.99139(11) 0.66610(8) 0.0447(14) Uani 1 1 d G . .
C120 C 0.35319(15) 1.01478(14) 0.70155(10) 0.0299(10) Uani 1 1 d G . .
C121 C 0.33480(17) 0.90337(17) 0.77921(9) 0.0367(12) Uani 1 1 d G . .
C122 C 0.2791(2) 0.8852(2) 0.80569(11) 0.0389(13) Uani 1 1 d G . .
H12A H 0.2347 0.9121 0.7974 0.047 Uiso 1 1 calc R . .
H12B H 0.2657 0.8340 0.8000 0.047 Uiso 1 1 calc R . .
C123 C 0.2652(3) 0.9176(3) 0.87969(15) 0.0547(17) Uani 1 1 d G . .
C124 C 0.2956(3) 0.9494(3) 0.92197(17) 0.102(4) Uani 1 1 d G . .
H124 H 0.3464 0.9600 0.9302 0.122 Uiso 1 1 calc R . .
C125 C 0.2518(5) 0.9658(3) 0.95217(14) 0.165(8) Uani 1 1 d G . .
H125 H 0.2726 0.9875 0.9811 0.198 Uiso 1 1 calc R . .
C126 C 0.1775(5) 0.9503(4) 0.9401(2) 0.144(7) Uani 1 1 d G . .
C127 C 0.1471(3) 0.9185(4) 0.8978(2) 0.104(4) Uani 1 1 d G . .
H127 H 0.0964 0.9079 0.8895 0.124 Uiso 1 1 calc R . .
C128 C 0.1910(3) 0.9021(3) 0.86760(14) 0.064(2) Uani 1 1 d G . .
H128 H 0.1702 0.8804 0.8387 0.077 Uiso 1 1 calc R . .


_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
Zn1 O1 2.057(4) . ?
Zn1 O23 2.074(4) . ?
Zn1 O2 2.081(4) . ?
Zn1 O22 2.081(4) . ?
Zn1 N23 2.084(4) . ?
Zn1 N2 2.098(4) . ?
Zn2 N6 2.003(4) . ?
Zn2 N3 2.027(4) . ?
Zn2 S2 2.2666(16) . ?
Zn2 S1 2.2730(18) . ?
Zn3 O7 2.061(4) . ?
Zn3 N8 2.062(4) . ?
Zn3 N5 2.063(4) . ?
Zn3 O8 2.091(3) . ?
Zn3 O4 2.091(4) . ?
Zn3 O5 2.108(4) . ?
Zn4 N9 2.002(4) . ?
Zn4 N12 2.011(4) . ?
Zn4 S4 2.2769(17) . ?
Zn4 S3 2.2826(16) . ?
Zn5 O11 2.070(4) . ?
Zn5 O13 2.084(4) . ?
Zn5 N14 2.085(4) . ?
Zn5 O14 2.091(4) . ?
Zn5 O10 2.102(4) . ?
Zn5 N11 2.113(4) . ?
Zn6 N18 2.014(4) . ?
Zn6 N15 2.016(4) . ?
Zn6 S5 2.2757(16) . ?
Zn6 S6 2.2874(17) . ?
Zn7 O20 2.055(5) . ?
Zn7 O17 2.057(4) . ?
Zn7 O19 2.060(5) . ?
Zn7 N20 2.069(4) . ?
Zn7 O16 2.098(5) . ?
Zn7 N17 2.105(4) . ?
Zn8 N21 1.996(4) . ?
Zn8 N24 2.020(4) . ?
Zn8 S8 2.2676(16) . ?
Zn8 S7 2.3043(17) . ?
S1 C8 1.777(5) . ?
S2 C24 1.765(5) . ?
S3 C40 1.727(5) . ?
S4 C56 1.730(5) . ?
S5 C72 1.731(5) . ?
S6 C88 1.744(6) . ?
S7 C104 1.720(5) . ?
S8 C120 1.764(3) . ?
Cl1 C14 1.759(6) . ?
Cl2 C30 1.754(6) . ?
Cl3 C46 1.752(5) . ?
Cl4 C62 1.748(6) . ?
Cl5 C78 1.729(7) . ?
Cl6 C94 1.760(6) . ?
Cl7 C110 1.761(5) . ?
Cl8 C126 1.754(6) . ?
N1 C7 1.334(7) . ?
N1 C8 1.409(7) . ?
N2 C8 1.271(7) . ?
N2 N3 1.379(6) . ?
N3 C9 1.328(6) . ?
N4 C23 1.348(6) . ?
N4 C24 1.382(6) . ?
N5 C24 1.309(6) . ?
N5 N6 1.409(6) . ?
N6 C25 1.334(6) . ?
N7 C39 1.361(6) . ?
N7 C40 1.400(6) . ?
N8 C40 1.305(6) . ?
N8 N9 1.424(5) . ?
N9 C41 1.354(6) . ?
N10 C55 1.351(6) . ?
N10 C56 1.381(6) . ?
N11 C56 1.300(6) . ?
N11 N12 1.420(5) . ?
N12 C57 1.314(6) . ?
N13 C71 1.350(6) . ?
N13 C72 1.418(6) . ?
N14 C72 1.315(6) . ?
N14 N15 1.423(5) . ?
N15 C73 1.317(6) . ?
N16 C87 1.341(7) . ?
N16 C88 1.422(6) . ?
N17 C88 1.289(7) . ?
N17 N18 1.404(6) . ?
N18 C89 1.332(7) . ?
N19 C103 1.330(7) . ?
N19 C104 1.456(6) . ?
N20 C104 1.289(6) . ?
N20 N21 1.428(6) . ?
N21 C105 1.339(7) . ?
N22 C119 1.318(5) . ?
N22 C120 1.388(5) . ?
N23 C120 1.300(5) . ?
N23 N24 1.409(6) . ?
N24 C121 1.322(5) . ?
O1 C7 1.264(8) . ?
O2 C9 1.245(6) . ?
O3 C11 1.383(6) . ?
O3 C10 1.409(6) . ?
O4 C23 1.243(6) . ?
O5 C25 1.249(6) . ?
O6 C26 1.392(6) . ?
O6 C27 1.412(6) . ?
O7 C39 1.268(6) . ?
O8 C41 1.260(6) . ?
O9 C43 1.371(6) . ?
O9 C42 1.420(6) . ?
O10 C55 1.259(6) . ?
O11 C57 1.268(6) . ?
O12 C58 1.392(6) . ?
O12 C59 1.401(7) . ?
O13 C71 1.263(6) . ?
O14 C73 1.265(6) . ?
O15 C75 1.392(6) . ?
O15 C74 1.394(6) . ?
O16 C87 1.286(7) . ?
O17 C89 1.251(6) . ?
O18 C90 1.394(7) . ?
O18 C91 1.405(7) . ?
O19 C103 1.240(7) . ?
O20 C105 1.274(7) . ?
O21 C107 1.402(7) . ?
O21 C106 1.422(7) . ?
O22 C119 1.234(4) . ?
O23 C121 1.253(5) . ?
O24 C123 1.379(6) . ?
O24 C122 1.444(5) . ?
C1 C6 1.354(10) . ?
C1 C2 1.405(10) . ?
C2 C3 1.355(11) . ?
C3 C4 1.377(12) . ?
C4 C5 1.361(10) . ?
C5 C6 1.423(10) . ?
C6 C7 1.516(9) . ?
C9 C10 1.535(7) . ?
C11 C12 1.373(8) . ?
C11 C16 1.399(7) . ?
C12 C13 1.340(8) . ?
C13 C14 1.364(8) . ?
C14 C15 1.329(9) . ?
C15 C16 1.397(9) . ?
C17 C22 1.368(7) . ?
C17 C18 1.370(7) . ?
C18 C19 1.384(9) . ?
C19 C20 1.400(9) . ?
C20 C21 1.386(8) . ?
C21 C22 1.392(7) . ?
C22 C23 1.537(7) . ?
C25 C26 1.497(7) . ?
C27 C28 1.367(9) . ?
C27 C32 1.386(8) . ?
C28 C29 1.394(10) . ?
C29 C30 1.362(10) . ?
C30 C31 1.339(9) . ?
C31 C32 1.366(7) . ?
C33 C38 1.390(7) . ?
C33 C34 1.395(8) . ?
C34 C35 1.354(9) . ?
C35 C36 1.340(9) . ?
C36 C37 1.405(8) . ?
C37 C38 1.405(8) . ?
C38 C39 1.492(6) . ?
C41 C42 1.494(6) . ?
C43 C44 1.363(7) . ?
C43 C48 1.391(7) . ?
C44 C45 1.376(7) . ?
C45 C46 1.387(7) . ?
C46 C47 1.364(7) . ?
C47 C48 1.398(7) . ?
C49 C50 1.400(9) . ?
C49 C54 1.421(9) . ?
C50 C51 1.374(10) . ?
C51 C52 1.374(10) . ?
C52 C53 1.436(8) . ?
C53 C54 1.421(9) . ?
C54 C55 1.478(7) . ?
C57 C58 1.532(7) . ?
C59 C60 1.359(7) . ?
C59 C64 1.394(7) . ?
C60 C61 1.403(8) . ?
C61 C62 1.331(8) . ?
C62 C63 1.415(9) . ?
C63 C64 1.384(8) . ?
C65 C70 1.383(8) . ?
C65 C66 1.394(8) . ?
C66 C67 1.380(8) . ?
C67 C68 1.357(8) . ?
C68 C69 1.397(8) . ?
C69 C70 1.379(7) . ?
C70 C71 1.500(7) . ?
C73 C74 1.496(7) . ?
C75 C80 1.342(8) . ?
C75 C76 1.362(9) . ?
C76 C77 1.380(10) . ?
C77 C78 1.345(12) . ?
C78 C79 1.366(11) . ?
C79 C80 1.384(8) . ?
C81 C86 1.387(9) . ?
C81 C82 1.405(9) . ?
C82 C83 1.377(11) . ?
C83 C84 1.383(11) . ?
C84 C85 1.407(9) . ?
C85 C86 1.416(9) . ?
C86 C87 1.469(8) . ?
C89 C90 1.515(7) . ?
C91 C96 1.373(7) . ?
C91 C92 1.402(8) . ?
C92 C93 1.371(9) . ?
C93 C94 1.387(9) . ?
C94 C95 1.356(8) . ?
C95 C96 1.400(7) . ?
C97 C102 1.364(12) . ?
C97 C98 1.455(12) . ?
C98 C99 1.527(17) . ?
C99 C100 1.173(18) . ?
C100 C101 1.335(14) . ?
C101 C102 1.426(13) . ?
C102 C103 1.477(9) . ?
C105 C106 1.492(8) . ?
C107 C112 1.364(8) . ?
C107 C108 1.372(8) . ?
C108 C109 1.367(9) . ?
C109 C110 1.339(8) . ?
C110 C111 1.354(8) . ?
C111 C112 1.419(8) . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.5094 . ?
C121 C122 1.5216 . ?
C123 C124 1.3900 . ?
C123 C128 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?

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
O1 Zn1 O23 93.84(19) . . ?
O1 Zn1 O2 160.72(16) . . ?
O23 Zn1 O2 94.38(16) . . ?
O1 Zn1 O22 90.0(2) . . ?
O23 Zn1 O22 161.77(15) . . ?
O2 Zn1 O22 87.59(17) . . ?
O1 Zn1 N23 96.78(17) . . ?
O23 Zn1 N23 77.82(16) . . ?
O2 Zn1 N23 101.99(16) . . ?
O22 Zn1 N23 84.04(16) . . ?
O1 Zn1 N2 84.46(16) . . ?
O23 Zn1 N2 97.81(15) . . ?
O2 Zn1 N2 77.16(15) . . ?
O22 Zn1 N2 100.30(16) . . ?
N23 Zn1 N2 175.50(17) . . ?
N6 Zn2 N3 107.03(17) . . ?
N6 Zn2 S2 87.45(13) . . ?
N3 Zn2 S2 123.17(13) . . ?
N6 Zn2 S1 122.80(13) . . ?
N3 Zn2 S1 87.25(13) . . ?
S2 Zn2 S1 130.46(6) . . ?
O7 Zn3 N8 84.08(15) . . ?
O7 Zn3 N5 101.84(15) . . ?
N8 Zn3 N5 171.85(15) . . ?
O7 Zn3 O8 162.95(14) . . ?
N8 Zn3 O8 79.18(15) . . ?
N5 Zn3 O8 95.14(14) . . ?
O7 Zn3 O4 88.62(16) . . ?
N8 Zn3 O4 100.56(15) . . ?
N5 Zn3 O4 85.30(15) . . ?
O8 Zn3 O4 91.24(15) . . ?
O7 Zn3 O5 90.16(15) . . ?
N8 Zn3 O5 96.76(15) . . ?
N5 Zn3 O5 77.78(15) . . ?
O8 Zn3 O5 94.99(15) . . ?
O4 Zn3 O5 162.41(14) . . ?
N9 Zn4 N12 109.45(16) . . ?
N9 Zn4 S4 125.43(13) . . ?
N12 Zn4 S4 87.25(12) . . ?
N9 Zn4 S3 86.88(12) . . ?
N12 Zn4 S3 124.03(12) . . ?
S4 Zn4 S3 126.65(6) . . ?
O11 Zn5 O13 91.06(16) . . ?
O11 Zn5 N14 100.73(16) . . ?
O13 Zn5 N14 83.99(15) . . ?
O11 Zn5 O14 94.69(15) . . ?
O13 Zn5 O14 161.52(14) . . ?
N14 Zn5 O14 77.69(15) . . ?
O11 Zn5 O10 161.40(14) . . ?
O13 Zn5 O10 88.87(16) . . ?
N14 Zn5 O10 97.76(16) . . ?
O14 Zn5 O10 91.17(15) . . ?
O11 Zn5 N11 78.44(15) . . ?
O13 Zn5 N11 98.33(15) . . ?
N14 Zn5 N11 177.53(16) . . ?
O14 Zn5 N11 100.02(14) . . ?
O10 Zn5 N11 83.17(15) . . ?
N18 Zn6 N15 106.48(17) . . ?
N18 Zn6 S5 126.10(14) . . ?
N15 Zn6 S5 87.45(12) . . ?
N18 Zn6 S6 86.64(13) . . ?
N15 Zn6 S6 123.10(13) . . ?
S5 Zn6 S6 128.86(6) . . ?
O20 Zn7 O17 94.28(19) . . ?
O20 Zn7 O19 161.78(17) . . ?
O17 Zn7 O19 88.5(2) . . ?
O20 Zn7 N20 77.78(18) . . ?
O17 Zn7 N20 101.49(16) . . ?
O19 Zn7 N20 84.01(18) . . ?
O20 Zn7 O16 95.9(2) . . ?
O17 Zn7 O16 158.99(19) . . ?
O19 Zn7 O16 87.6(2) . . ?
N20 Zn7 O16 98.62(18) . . ?
O20 Zn7 N17 94.37(18) . . ?
O17 Zn7 N17 77.78(17) . . ?
O19 Zn7 N17 103.82(18) . . ?
N20 Zn7 N17 172.08(18) . . ?
O16 Zn7 N17 83.13(18) . . ?
N21 Zn8 N24 110.29(18) . . ?
N21 Zn8 S8 133.69(14) . . ?
N24 Zn8 S8 87.34(12) . . ?
N21 Zn8 S7 85.93(13) . . ?
N24 Zn8 S7 123.86(13) . . ?
S8 Zn8 S7 120.04(6) . . ?
C8 S1 Zn2 92.60(19) . . ?
C24 S2 Zn2 94.01(17) . . ?
C40 S3 Zn4 93.35(18) . . ?
C56 S4 Zn4 94.08(17) . . ?
C72 S5 Zn6 93.53(17) . . ?
C88 S6 Zn6 93.23(17) . . ?
C104 S7 Zn8 93.01(18) . . ?
C120 S8 Zn8 93.93(9) . . ?
C7 N1 C8 126.5(5) . . ?
C8 N2 N3 117.9(4) . . ?
C8 N2 Zn1 129.6(4) . . ?
N3 N2 Zn1 112.2(3) . . ?
C9 N3 N2 113.1(4) . . ?
C9 N3 Zn2 130.8(4) . . ?
N2 N3 Zn2 116.1(3) . . ?
C23 N4 C24 128.1(4) . . ?
C24 N5 N6 116.6(4) . . ?
C24 N5 Zn3 129.7(3) . . ?
N6 N5 Zn3 113.1(3) . . ?
C25 N6 N5 111.6(4) . . ?
C25 N6 Zn2 131.4(4) . . ?
N5 N6 Zn2 117.0(3) . . ?
C39 N7 C40 128.8(4) . . ?
C40 N8 N9 114.5(4) . . ?
C40 N8 Zn3 133.5(3) . . ?
N9 N8 Zn3 112.0(3) . . ?
C41 N9 N8 112.5(4) . . ?
C41 N9 Zn4 130.2(3) . . ?
N8 N9 Zn4 117.2(3) . . ?
C55 N10 C56 130.6(5) . . ?
C56 N11 N12 117.1(4) . . ?
C56 N11 Zn5 132.1(3) . . ?
N12 N11 Zn5 110.7(3) . . ?
C57 N12 N11 112.8(4) . . ?
C57 N12 Zn4 131.5(4) . . ?
N11 N12 Zn4 115.6(3) . . ?
C71 N13 C72 128.3(4) . . ?
C72 N14 N15 115.5(4) . . ?
C72 N14 Zn5 132.3(3) . . ?
N15 N14 Zn5 112.2(3) . . ?
C73 N15 N14 113.0(4) . . ?
C73 N15 Zn6 130.3(3) . . ?
N14 N15 Zn6 116.0(3) . . ?
C87 N16 C88 129.1(5) . . ?
C88 N17 N18 115.9(4) . . ?
C88 N17 Zn7 132.2(4) . . ?
N18 N17 Zn7 111.2(3) . . ?
C89 N18 N17 112.9(4) . . ?
C89 N18 Zn6 130.1(4) . . ?
N17 N18 Zn6 117.0(3) . . ?
C103 N19 C104 127.1(5) . . ?
C104 N20 N21 113.3(4) . . ?
C104 N20 Zn7 133.2(4) . . ?
N21 N20 Zn7 112.8(3) . . ?
C105 N21 N20 112.5(4) . . ?
C105 N21 Zn8 129.0(4) . . ?
N20 N21 Zn8 118.4(3) . . ?
C119 N22 C120 129.0(4) . . ?
C120 N23 N24 117.3(4) . . ?
C120 N23 Zn1 130.5(3) . . ?
N24 N23 Zn1 112.2(3) . . ?
C121 N24 N23 112.2(4) . . ?
C121 N24 Zn8 131.7(3) . . ?
N23 N24 Zn8 116.1(3) . . ?
C7 O1 Zn1 129.9(4) . . ?
C9 O2 Zn1 111.6(3) . . ?
C11 O3 C10 116.3(4) . . ?
C23 O4 Zn3 128.3(3) . . ?
C25 O5 Zn3 110.1(3) . . ?
C26 O6 C27 116.1(4) . . ?
C39 O7 Zn3 129.9(3) . . ?
C41 O8 Zn3 110.5(3) . . ?
C43 O9 C42 116.3(4) . . ?
C55 O10 Zn5 130.1(3) . . ?
C57 O11 Zn5 110.9(3) . . ?
C58 O12 C59 115.0(4) . . ?
C71 O13 Zn5 129.8(3) . . ?
C73 O14 Zn5 111.8(3) . . ?
C75 O15 C74 116.5(4) . . ?
C87 O16 Zn7 129.6(4) . . ?
C89 O17 Zn7 112.4(4) . . ?
C90 O18 C91 113.6(4) . . ?
C103 O19 Zn7 129.9(4) . . ?
C105 O20 Zn7 113.9(3) . . ?
C107 O21 C106 117.2(5) . . ?
C119 O22 Zn1 129.2(3) . . ?
C121 O23 Zn1 111.4(2) . . ?
C123 O24 C122 115.7(4) . . ?
C6 C1 C2 118.8(8) . . ?
C3 C2 C1 119.8(8) . . ?
C2 C3 C4 122.8(8) . . ?
C5 C4 C3 117.6(9) . . ?
C4 C5 C6 120.7(8) . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 C7 123.5(7) . . ?
C5 C6 C7 116.2(7) . . ?
O1 C7 N1 126.1(6) . . ?
O1 C7 C6 117.1(6) . . ?
N1 C7 C6 116.7(6) . . ?
N2 C8 N1 123.1(5) . . ?
N2 C8 S1 126.1(4) . . ?
N1 C8 S1 110.8(4) . . ?
O2 C9 N3 125.6(5) . . ?
O2 C9 C10 118.2(5) . . ?
N3 C9 C10 116.2(4) . . ?
O3 C10 C9 111.4(4) . . ?
C12 C11 O3 126.1(5) . . ?
C12 C11 C16 118.4(6) . . ?
O3 C11 C16 115.5(5) . . ?
C13 C12 C11 122.4(5) . . ?
C12 C13 C14 119.3(6) . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 Cl1 119.1(5) . . ?
C13 C14 Cl1 120.4(5) . . ?
C14 C15 C16 122.0(6) . . ?
C15 C16 C11 117.4(6) . . ?
C22 C17 C18 120.7(5) . . ?
C17 C18 C19 120.0(6) . . ?
C18 C19 C20 119.1(6) . . ?
C21 C20 C19 120.9(6) . . ?
C20 C21 C22 118.2(6) . . ?
C17 C22 C21 121.0(5) . . ?
C17 C22 C23 117.7(4) . . ?
C21 C22 C23 121.1(5) . . ?
O4 C23 N4 126.2(5) . . ?
O4 C23 C22 117.2(5) . . ?
N4 C23 C22 116.6(4) . . ?
N5 C24 N4 121.7(4) . . ?
N5 C24 S2 124.9(4) . . ?
N4 C24 S2 113.4(4) . . ?
O5 C25 N6 126.8(5) . . ?
O5 C25 C26 119.0(5) . . ?
N6 C25 C26 113.9(4) . . ?
O6 C26 C25 109.1(4) . . ?
C28 C27 C32 120.6(6) . . ?
C28 C27 O6 116.3(6) . . ?
C32 C27 O6 123.0(5) . . ?
C27 C28 C29 118.8(7) . . ?
C30 C29 C28 119.4(7) . . ?
C31 C30 C29 121.4(6) . . ?
C31 C30 Cl2 119.4(5) . . ?
C29 C30 Cl2 119.2(6) . . ?
C30 C31 C32 120.6(6) . . ?
C31 C32 C27 119.1(5) . . ?
C38 C33 C34 118.0(5) . . ?
C35 C34 C33 121.0(6) . . ?
C36 C35 C34 122.1(6) . . ?
C35 C36 C37 119.7(6) . . ?
C36 C37 C38 118.8(6) . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 C39 123.6(5) . . ?
C37 C38 C39 115.9(5) . . ?
O7 C39 N7 124.7(4) . . ?
O7 C39 C38 117.8(4) . . ?
N7 C39 C38 117.4(5) . . ?
N8 C40 N7 118.6(4) . . ?
N8 C40 S3 127.8(4) . . ?
N7 C40 S3 113.5(4) . . ?
O8 C41 N9 125.4(4) . . ?
O8 C41 C42 119.1(4) . . ?
N9 C41 C42 115.5(4) . . ?
O9 C42 C41 109.5(4) . . ?
C44 C43 O9 117.1(4) . . ?
C44 C43 C48 119.9(5) . . ?
O9 C43 C48 122.9(5) . . ?
C43 C44 C45 120.8(5) . . ?
C44 C45 C46 119.5(5) . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 Cl3 119.1(4) . . ?
C45 C46 Cl3 120.3(4) . . ?
C46 C47 C48 119.8(5) . . ?
C43 C48 C47 119.4(5) . . ?
C50 C49 C54 116.9(7) . . ?
C51 C50 C49 121.4(7) . . ?
C52 C51 C50 122.0(6) . . ?
C51 C52 C53 120.2(6) . . ?
C54 C53 C52 116.5(6) . . ?
C49 C54 C53 122.8(5) . . ?
C49 C54 C55 116.8(5) . . ?
C53 C54 C55 120.1(5) . . ?
O10 C55 N10 123.9(5) . . ?
O10 C55 C54 117.7(5) . . ?
N10 C55 C54 118.1(5) . . ?
N11 C56 N10 119.3(4) . . ?
N11 C56 S4 125.9(4) . . ?
N10 C56 S4 114.7(3) . . ?
O11 C57 N12 127.0(5) . . ?
O11 C57 C58 119.7(5) . . ?
N12 C57 C58 113.0(4) . . ?
O12 C58 C57 107.0(4) . . ?
C60 C59 C64 119.4(5) . . ?
C60 C59 O12 125.8(5) . . ?
C64 C59 O12 114.8(5) . . ?
C59 C60 C61 120.5(5) . . ?
C62 C61 C60 119.7(5) . . ?
C61 C62 C63 122.1(5) . . ?
C61 C62 Cl4 121.6(5) . . ?
C63 C62 Cl4 116.2(5) . . ?
C64 C63 C62 117.0(6) . . ?
C63 C64 C59 121.2(5) . . ?
C70 C65 C66 119.3(5) . . ?
C67 C66 C65 120.6(6) . . ?
C68 C67 C66 120.2(6) . . ?
C67 C68 C69 119.7(6) . . ?
C70 C69 C68 120.7(6) . . ?
C69 C70 C65 119.5(5) . . ?
C69 C70 C71 117.4(5) . . ?
C65 C70 C71 123.2(5) . . ?
O13 C71 N13 125.6(5) . . ?
O13 C71 C70 117.1(4) . . ?
N13 C71 C70 117.3(4) . . ?
N14 C72 N13 119.4(4) . . ?
N14 C72 S5 127.0(4) . . ?
N13 C72 S5 113.6(4) . . ?
O14 C73 N15 125.2(5) . . ?
O14 C73 C74 120.2(4) . . ?
N15 C73 C74 114.5(4) . . ?
O15 C74 C73 108.7(4) . . ?
C80 C75 C76 120.5(6) . . ?
C80 C75 O15 123.1(5) . . ?
C76 C75 O15 116.4(6) . . ?
C75 C76 C77 120.4(8) . . ?
C78 C77 C76 120.4(8) . . ?
C77 C78 C79 117.9(7) . . ?
C77 C78 Cl5 119.1(7) . . ?
C79 C78 Cl5 123.0(7) . . ?
C78 C79 C80 122.7(7) . . ?
C75 C80 C79 118.0(6) . . ?
C86 C81 C82 119.9(7) . . ?
C83 C82 C81 118.5(7) . . ?
C82 C83 C84 122.2(7) . . ?
C83 C84 C85 120.4(8) . . ?
C84 C85 C86 117.3(6) . . ?
C81 C86 C85 121.4(6) . . ?
C81 C86 C87 119.2(6) . . ?
C85 C86 C87 118.9(6) . . ?
O16 C87 N16 124.2(5) . . ?
O16 C87 C86 115.8(5) . . ?
N16 C87 C86 120.0(5) . . ?
N17 C88 N16 119.7(5) . . ?
N17 C88 S6 127.0(4) . . ?
N16 C88 S6 113.2(4) . . ?
O17 C89 N18 125.2(5) . . ?
O17 C89 C90 119.8(5) . . ?
N18 C89 C90 114.9(5) . . ?
O18 C90 C89 109.6(5) . . ?
C96 C91 C92 119.6(6) . . ?
C96 C91 O18 124.0(5) . . ?
C92 C91 O18 116.4(5) . . ?
C93 C92 C91 120.1(6) . . ?
C92 C93 C94 119.0(6) . . ?
C95 C94 C93 122.2(6) . . ?
C95 C94 Cl6 118.4(4) . . ?
C93 C94 Cl6 119.4(5) . . ?
C94 C95 C96 118.7(5) . . ?
C91 C96 C95 120.3(5) . . ?
C102 C97 C98 120.5(10) . . ?
C97 C98 C99 108.5(9) . . ?
C100 C99 C98 128.9(13) . . ?
C99 C100 C101 121.8(15) . . ?
C100 C101 C102 118.3(13) . . ?
C97 C102 C101 121.1(8) . . ?
C97 C102 C103 120.4(8) . . ?
C101 C102 C103 118.5(9) . . ?
O19 C103 N19 126.5(6) . . ?
O19 C103 C102 114.7(6) . . ?
N19 C103 C102 118.4(6) . . ?
N20 C104 N19 118.0(5) . . ?
N20 C104 S7 129.1(4) . . ?
N19 C104 S7 112.9(3) . . ?
O20 C105 N21 122.9(5) . . ?
O20 C105 C106 119.8(5) . . ?
N21 C105 C106 117.2(5) . . ?
O21 C106 C105 107.2(5) . . ?
C112 C107 C108 119.2(6) . . ?
C112 C107 O21 123.8(6) . . ?
C108 C107 O21 116.7(6) . . ?
C109 C108 C107 120.9(6) . . ?
C110 C109 C108 119.9(6) . . ?
C109 C110 C111 121.5(5) . . ?
C109 C110 Cl7 119.6(5) . . ?
C111 C110 Cl7 118.8(4) . . ?
C110 C111 C112 118.9(5) . . ?
C107 C112 C111 119.2(6) . . ?
C114 C113 C118 120.0 . . ?
C113 C114 C115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C116 C117 C118 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 C119 121.3 . . ?
C113 C118 C119 118.7 . . ?
O22 C119 N22 126.5(3) . . ?
O22 C119 C118 117.0(2) . . ?
N22 C119 C118 116.4(2) . . ?
N23 C120 N22 120.3(3) . . ?
N23 C120 S8 125.1(2) . . ?
N22 C120 S8 114.6(2) . . ?
O23 C121 N24 126.1(3) . . ?
O23 C121 C122 119.7(2) . . ?
N24 C121 C122 114.2(2) . . ?
O24 C122 C121 106.7(2) . . ?
O24 C123 C124 116.2(4) . . ?
O24 C123 C128 123.8(4) . . ?
C124 C123 C128 120.0 . . ?
C123 C124 C125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 Cl8 112.5(6) . . ?
C125 C126 Cl8 127.1(5) . . ?
C126 C127 C128 120.0 . . ?
C127 C128 C123 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.112
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_25%Cu
_database_code_depnum_ccdc_archive 'CCDC 1021745'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C128 H96 Cl8 Cu2 N24 O24 S8 Zn6, 16(C4 H9 N O)'
_chemical_formula_sum            'C192 H240 Cl8 Cu2 N40 O40 S8 Zn6'
_chemical_formula_weight         4807.62

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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.813(4)
_cell_length_b                   18.842(4)
_cell_length_c                   31.129(6)
_cell_angle_alpha                96.26(3)
_cell_angle_beta                 101.21(3)
_cell_angle_gamma                90.80(3)
_cell_volume                     10753(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4988
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8142
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90552
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             47278
_reflns_number_gt                28998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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. 

Due to the nearly electron density of Cu and Zn, it is hard to distinguish 
them according to X-ray single-crystal diffraction. In this structure, we uniformly 
use Zn for calculation to obtain lower R1 value than use Cu. We can infer 
that there is about two Cu on average per formula unit based on ICP analysis.

;
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 -0.082 0.197 -0.008 5028 1567 ' '
_platon_squeeze_details          
;
SQUEEZE removed about 16 disordered DMA molecules per formula unit. 
This value calculated based upon volume/count_electrons analysis.
;

_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)+(0.1276P)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_extinction_coef       ?
_refine_ls_number_reflns         47278
_refine_ls_number_parameters     1801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2612
_refine_ls_wR_factor_gt          0.2375
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.55280(4) -0.39243(4) 0.26142(2) 0.02651(16) Uani 1 1 d . . .
Zn2 Zn 0.42051(4) -0.17922(4) 0.25711(2) 0.02544(16) Uani 1 1 d . . .
Zn3 Zn 0.53947(4) 0.04220(4) 0.25234(2) 0.02383(15) Uani 1 1 d . . .
Zn4 Zn 0.76923(4) 0.14803(4) 0.25022(2) 0.02618(16) Uani 1 1 d . . .
Zn5 Zn 0.99428(4) 0.03439(4) 0.24952(2) 0.02415(15) Uani 1 1 d . . .
Zn6 Zn 1.12854(4) -0.17822(4) 0.24974(2) 0.02513(16) Uani 1 1 d . . .
Zn7 Zn 1.00467(4) -0.40015(4) 0.24859(2) 0.02464(16) Uani 1 1 d . . .
Zn8 Zn 0.77596(4) -0.50575(4) 0.25538(3) 0.03005(17) Uani 1 1 d . . .
Cl1 Cl 0.84830(10) -0.16965(11) 0.22771(7) 0.0459(4) Uani 1 1 d . . .
Cl2 Cl 0.51026(10) -0.10143(11) 0.00981(6) 0.0460(4) Uani 1 1 d . . .
Cl3 Cl 1.05522(10) 0.06058(12) 0.47330(6) 0.0508(5) Uani 1 1 d . . .
Cl4 Cl 0.92278(9) 0.00439(8) 0.02644(5) 0.0325(3) Uani 1 1 d . . .
Cl5 Cl 0.92665(18) -0.33242(14) 0.47131(8) 0.0783(8) Uani 1 1 d . . .
Cl6 Cl 0.90244(11) -0.45403(13) 0.02801(6) 0.0519(5) Uani 1 1 d . . .
Cl7 Cl 0.64936(9) -0.36892(9) 0.48281(5) 0.0371(4) Uani 1 1 d . . .
Cl8 Cl 0.44927(14) -0.44190(10) 0.02697(7) 0.0560(6) Uani 1 1 d . . .
S1 S 0.35536(8) -0.26056(7) 0.20656(5) 0.0244(3) Uani 1 1 d . . .
S2 S 0.38835(8) -0.10272(7) 0.30924(5) 0.0232(3) Uani 1 1 d . . .
S3 S 0.68843(8) 0.19377(8) 0.19850(5) 0.0242(3) Uani 1 1 d . . .
S4 S 0.85254(8) 0.21283(8) 0.30069(5) 0.0250(3) Uani 1 1 d . . .
S5 S 1.16320(8) -0.11568(7) 0.20010(5) 0.0215(3) Uani 1 1 d . . .
S6 S 1.19784(7) -0.23579(7) 0.30160(5) 0.0220(3) Uani 1 1 d . . .
S7 S 0.81698(8) -0.57020(8) 0.20056(5) 0.0276(3) Uani 1 1 d . . .
S8 S 0.72047(8) -0.56374(8) 0.29947(5) 0.0234(3) Uani 1 1 d . . .
O1 O 0.4919(2) -0.4653(2) 0.21437(14) 0.0278(9) Uani 1 1 d . . .
O2 O 0.5912(2) -0.3065(2) 0.30650(13) 0.0243(9) Uani 1 1 d . . .
O3 O 0.6453(2) -0.1783(2) 0.34947(13) 0.0215(8) Uani 1 1 d . . .
O4 O 0.5103(2) 0.1105(2) 0.30239(13) 0.0228(8) Uani 1 1 d . . .
O5 O 0.5502(2) -0.0420(2) 0.20543(13) 0.0215(8) Uani 1 1 d . . .
O6 O 0.4732(2) -0.1710(2) 0.14407(13) 0.0242(9) Uani 1 1 d . . .
O7 O 0.4672(2) 0.0872(2) 0.20641(13) 0.0226(8) Uani 1 1 d . . .
O8 O 0.6281(2) 0.0130(2) 0.29567(13) 0.0242(9) Uani 1 1 d . . .
O9 O 0.7643(2) 0.0454(2) 0.36011(14) 0.0282(9) Uani 1 1 d . . .
O10 O 1.0677(2) 0.0938(2) 0.29902(13) 0.0228(8) Uani 1 1 d . . .
O11 O 0.9030(2) -0.0061(2) 0.20451(13) 0.0224(8) Uani 1 1 d . . .
O12 O 0.7761(2) -0.0099(2) 0.14031(13) 0.0259(9) Uani 1 1 d . . .
O13 O 1.0251(2) 0.0877(2) 0.20124(13) 0.0237(9) Uani 1 1 d . . .
O14 O 0.9804(2) -0.0371(2) 0.29334(12) 0.0203(8) Uani 1 1 d . . .
O15 O 0.9959(2) -0.1263(2) 0.35597(13) 0.0281(9) Uani 1 1 d . . .
O16 O 1.0672(2) -0.4509(2) 0.29682(15) 0.0295(9) Uani 1 1 d . . .
O17 O 0.9660(2) -0.3366(2) 0.20110(13) 0.0244(9) Uani 1 1 d . . .
O18 O 1.0121(2) -0.2205(2) 0.14167(13) 0.0240(8) Uani 1 1 d . . .
O19 O 1.0430(2) -0.4661(2) 0.20281(15) 0.0300(10) Uani 1 1 d . . .
O20 O 0.9442(2) -0.3522(2) 0.29118(14) 0.0261(9) Uani 1 1 d . . .
O21 O 0.8256(3) -0.4139(3) 0.34598(18) 0.0436(12) Uani 1 1 d . . .
O22 O 0.5124(2) -0.4378(2) 0.30888(14) 0.0260(9) Uani 1 1 d . . .
O23 O 0.6126(2) -0.3616(2) 0.21732(13) 0.0230(8) Uani 1 1 d . . .
O24 O 0.6980(2) -0.4020(2) 0.14856(14) 0.0276(9) Uani 1 1 d . . .
N1 N 0.4887(2) -0.2562(2) 0.27149(16) 0.0198(9) Uani 1 1 d . . .
N2 N 0.4739(2) -0.3230(2) 0.24686(15) 0.0178(9) Uani 1 1 d . . .
N3 N 0.3978(3) -0.3937(3) 0.19023(17) 0.0270(11) Uani 1 1 d . . .
H3 H 0.3578 -0.3949 0.1701 0.032 Uiso 1 1 calc R . .
N4 N 0.4732(2) -0.0991(2) 0.24231(14) 0.0155(9) Uani 1 1 d . . .
N5 N 0.4730(2) -0.0302(2) 0.26692(15) 0.0176(9) Uani 1 1 d . . .
N6 N 0.4328(2) 0.0349(2) 0.32565(16) 0.0196(10) Uani 1 1 d . . .
H6 H 0.4022 0.0345 0.3437 0.024 Uiso 1 1 calc R . .
N7 N 0.6862(2) 0.0937(2) 0.26154(15) 0.0177(9) Uani 1 1 d . . .
N8 N 0.6165(2) 0.1041(2) 0.23832(15) 0.0173(9) Uani 1 1 d . . .
N9 N 0.5462(2) 0.1610(2) 0.18118(16) 0.0223(10) Uani 1 1 d . . .
H9 H 0.5468 0.1921 0.1621 0.027 Uiso 1 1 calc R . .
N10 N 0.8493(2) 0.0875(2) 0.23856(15) 0.0201(10) Uani 1 1 d . . .
N11 N 0.9196(2) 0.1051(2) 0.26449(16) 0.0211(10) Uani 1 1 d . . .
N12 N 0.9914(2) 0.1810(2) 0.32081(16) 0.0208(10) Uani 1 1 d . . .
H12 H 0.9922 0.2201 0.3391 0.025 Uiso 1 1 calc R . .
N13 N 1.0682(2) -0.0963(2) 0.26186(15) 0.0168(9) Uani 1 1 d . . .
N14 N 1.0641(2) -0.0399(2) 0.23549(15) 0.0182(9) Uani 1 1 d . . .
N15 N 1.1070(3) 0.0070(2) 0.17871(15) 0.0205(10) Uani 1 1 d . . .
H15 H 1.1358 0.0002 0.1596 0.025 Uiso 1 1 calc R . .
N16 N 1.0659(2) -0.2643(2) 0.23635(15) 0.0178(9) Uani 1 1 d . . .
N17 N 1.0820(2) -0.3226(2) 0.26203(15) 0.0177(9) Uani 1 1 d . . .
N18 N 1.1624(2) -0.3662(3) 0.32095(16) 0.0216(10) Uani 1 1 d . . .
H18 H 1.2035 -0.3575 0.3400 0.026 Uiso 1 1 calc R . .
N19 N 0.8670(3) -0.4482(2) 0.26328(16) 0.0228(10) Uani 1 1 d . . .
N20 N 0.9186(3) -0.4682(2) 0.23721(16) 0.0207(10) Uani 1 1 d . . .
N21 N 0.9456(2) -0.5481(2) 0.17842(15) 0.0173(9) Uani 1 1 d . . .
H21 H 0.9307 -0.5861 0.1596 0.021 Uiso 1 1 calc R . .
N22 N 0.6902(2) -0.4453(3) 0.24802(15) 0.0207(10) Uani 1 1 d . . .
N23 N 0.6366(2) -0.4555(2) 0.27284(16) 0.0204(10) Uani 1 1 d . . .
N24 N 0.5987(3) -0.5206(3) 0.32494(16) 0.0238(10) Uani 1 1 d . . .
H24 H 0.6081 -0.5571 0.3403 0.029 Uiso 1 1 calc R . .
C1 C 0.6654(3) -0.1677(3) 0.2743(2) 0.0317(14) Uani 1 1 d . . .
H1 H 0.6149 -0.1636 0.2637 0.038 Uiso 1 1 calc R . .
C2 C 0.7122(3) -0.1693(3) 0.2464(2) 0.0286(13) Uani 1 1 d . . .
H2 H 0.6950 -0.1712 0.2155 0.034 Uiso 1 1 calc R . .
C3 C 0.7886(4) -0.1681(4) 0.2646(3) 0.0373(16) Uani 1 1 d . . .
C4 C 0.8149(4) -0.1705(4) 0.3080(2) 0.0384(16) Uani 1 1 d . . .
H4 H 0.8655 -0.1717 0.3190 0.046 Uiso 1 1 calc R . .
C5 C 0.7663(3) -0.1712(3) 0.3357(2) 0.0283(13) Uani 1 1 d . . .
H5 H 0.7832 -0.1712 0.3665 0.034 Uiso 1 1 calc R . .
C6 C 0.6919(3) -0.1719(3) 0.31846(19) 0.0225(12) Uani 1 1 d . . .
C7 C 0.5704(3) -0.1848(3) 0.33234(19) 0.0221(11) Uani 1 1 d . . .
H7A H 0.5555 -0.1440 0.3155 0.026 Uiso 1 1 calc R . .
H7B H 0.5438 -0.1833 0.3569 0.026 Uiso 1 1 calc R . .
C8 C 0.5506(3) -0.2552(3) 0.30192(19) 0.0209(11) Uani 1 1 d . . .
C9 C 0.4152(3) -0.3284(3) 0.21741(18) 0.0186(11) Uani 1 1 d . . .
C10 C 0.4347(3) -0.4547(3) 0.1912(2) 0.0266(13) Uani 1 1 d . . .
C11 C 0.3996(3) -0.5148(3) 0.1570(2) 0.0242(12) Uani 1 1 d . . .
C12 C 0.3686(4) -0.5075(4) 0.1141(2) 0.0336(14) Uani 1 1 d . . .
H12A H 0.3658 -0.4610 0.1049 0.040 Uiso 1 1 calc R . .
C13 C 0.3412(4) -0.5652(4) 0.0836(2) 0.0433(18) Uani 1 1 d . . .
H13 H 0.3220 -0.5588 0.0538 0.052 Uiso 1 1 calc R . .
C14 C 0.3426(4) -0.6336(4) 0.0979(3) 0.0382(16) Uani 1 1 d . . .
H14 H 0.3231 -0.6739 0.0778 0.046 Uiso 1 1 calc R . .
C15 C 0.3722(4) -0.6423(4) 0.1409(3) 0.0403(17) Uani 1 1 d . . .
H15A H 0.3715 -0.6884 0.1505 0.048 Uiso 1 1 calc R . .
C16 C 0.4035(3) -0.5838(3) 0.1710(2) 0.0324(14) Uani 1 1 d . . .
H16 H 0.4269 -0.5905 0.2001 0.039 Uiso 1 1 calc R . .
C17 C 0.4493(3) 0.1411(3) 0.4037(2) 0.0255(12) Uani 1 1 d . . .
H17 H 0.4464 0.0930 0.4098 0.031 Uiso 1 1 calc R . .
C18 C 0.4435(3) 0.1964(3) 0.4366(2) 0.0296(13) Uani 1 1 d . . .
H18A H 0.4376 0.1859 0.4649 0.035 Uiso 1 1 calc R . .
C19 C 0.4466(4) 0.2677(4) 0.4273(3) 0.0383(17) Uani 1 1 d . . .
H19 H 0.4421 0.3059 0.4490 0.046 Uiso 1 1 calc R . .
C20 C 0.4561(4) 0.2812(4) 0.3862(3) 0.0447(18) Uani 1 1 d . . .
H20 H 0.4587 0.3292 0.3798 0.054 Uiso 1 1 calc R . .
C21 C 0.4622(4) 0.2246(4) 0.3532(2) 0.0364(16) Uani 1 1 d . . .
H21A H 0.4683 0.2345 0.3248 0.044 Uiso 1 1 calc R . .
C22 C 0.4590(3) 0.1544(3) 0.3629(2) 0.0267(13) Uani 1 1 d . . .
C23 C 0.4698(3) 0.0966(3) 0.32679(18) 0.0204(11) Uani 1 1 d . . .
C24 C 0.4374(3) -0.0305(3) 0.29842(17) 0.0162(10) Uani 1 1 d . . .
C25 C 0.5146(3) -0.0952(3) 0.21134(18) 0.0193(11) Uani 1 1 d . . .
C26 C 0.5204(3) -0.1676(3) 0.18536(19) 0.0246(12) Uani 1 1 d . . .
H26A H 0.5709 -0.1739 0.1812 0.029 Uiso 1 1 calc R . .
H26B H 0.5073 -0.2063 0.2018 0.029 Uiso 1 1 calc R . .
C27 C 0.4702(3) -0.2371(3) 0.1183(2) 0.0265(13) Uani 1 1 d . . .
C28 C 0.4228(4) -0.2425(3) 0.0780(2) 0.0319(14) Uani 1 1 d . . .
H28 H 0.3956 -0.2023 0.0697 0.038 Uiso 1 1 calc R . .
C29 C 0.4140(4) -0.3052(4) 0.0494(2) 0.0440(18) Uani 1 1 d . . .
H29 H 0.3798 -0.3101 0.0224 0.053 Uiso 1 1 calc R . .
C30 C 0.4587(4) -0.3614(4) 0.0627(2) 0.0381(16) Uani 1 1 d . . .
C31 C 0.5050(4) -0.3564(4) 0.1022(2) 0.0404(17) Uani 1 1 d . . .
H31 H 0.5324 -0.3964 0.1106 0.048 Uiso 1 1 calc R . .
C32 C 0.5126(3) -0.2928(3) 0.1308(2) 0.0277(13) Uani 1 1 d . . .
H32 H 0.5463 -0.2883 0.1581 0.033 Uiso 1 1 calc R . .
C33 C 0.8426(3) 0.0719(4) 0.4294(2) 0.0311(14) Uani 1 1 d . . .
H33 H 0.8013 0.0852 0.4414 0.037 Uiso 1 1 calc R . .
C34 C 0.9096(4) 0.0779(4) 0.4562(2) 0.0351(15) Uani 1 1 d . . .
H34 H 0.9152 0.0963 0.4864 0.042 Uiso 1 1 calc R . .
C35 C 0.9688(4) 0.0569(4) 0.4387(2) 0.0348(15) Uani 1 1 d . . .
C36 C 0.9627(4) 0.0308(4) 0.3955(2) 0.0321(14) Uani 1 1 d . . .
H36 H 1.0043 0.0158 0.3844 0.039 Uiso 1 1 calc R . .
C37 C 0.8933(3) 0.0262(3) 0.3674(2) 0.0230(12) Uani 1 1 d . . .
H37 H 0.8879 0.0093 0.3370 0.028 Uiso 1 1 calc R . .
C38 C 0.8337(3) 0.0467(3) 0.38487(19) 0.0255(12) Uani 1 1 d . . .
C39 C 0.7596(3) 0.0258(3) 0.31367(17) 0.0189(11) Uani 1 1 d . . .
H39A H 0.7672 -0.0259 0.3077 0.023 Uiso 1 1 calc R . .
H39B H 0.7974 0.0525 0.3032 0.023 Uiso 1 1 calc R . .
C40 C 0.6841(3) 0.0440(3) 0.28968(18) 0.0191(11) Uani 1 1 d . . .
C41 C 0.6141(3) 0.1491(3) 0.20865(19) 0.0236(12) Uani 1 1 d . . .
C42 C 0.4807(3) 0.1295(3) 0.18132(18) 0.0216(11) Uani 1 1 d . . .
C43 C 0.4183(3) 0.1488(3) 0.14551(19) 0.0210(11) Uani 1 1 d . . .
C44 C 0.4296(3) 0.1630(3) 0.1043(2) 0.0264(13) Uani 1 1 d . . .
H44 H 0.4769 0.1623 0.0979 0.032 Uiso 1 1 calc R . .
C45 C 0.3697(4) 0.1785(3) 0.0724(2) 0.0339(15) Uani 1 1 d . . .
H45 H 0.3759 0.1892 0.0442 0.041 Uiso 1 1 calc R . .
C46 C 0.3008(3) 0.1777(3) 0.0830(2) 0.0303(14) Uani 1 1 d . . .
H46 H 0.2600 0.1875 0.0616 0.036 Uiso 1 1 calc R . .
C47 C 0.2910(4) 0.1634(4) 0.1231(2) 0.0344(15) Uani 1 1 d . . .
H47 H 0.2438 0.1635 0.1297 0.041 Uiso 1 1 calc R . .
C48 C 0.3503(3) 0.1486(3) 0.1547(2) 0.0293(13) Uani 1 1 d . . .
H48 H 0.3434 0.1382 0.1829 0.035 Uiso 1 1 calc R . .
C49 C 1.1058(4) 0.2055(3) 0.4002(2) 0.0312(14) Uani 1 1 d . . .
H49 H 1.0585 0.2064 0.4066 0.037 Uiso 1 1 calc R . .
C50 C 1.1661(4) 0.2305(4) 0.4318(2) 0.0391(16) Uani 1 1 d . . .
H50 H 1.1594 0.2493 0.4603 0.047 Uiso 1 1 calc R . .
C51 C 1.2356(4) 0.2290(4) 0.4234(2) 0.0362(15) Uani 1 1 d . . .
H51 H 1.2759 0.2460 0.4458 0.043 Uiso 1 1 calc R . .
C52 C 1.2453(4) 0.2030(4) 0.3829(3) 0.0478(19) Uani 1 1 d . . .
H52 H 1.2928 0.2028 0.3766 0.057 Uiso 1 1 calc R . .
C53 C 1.1870(3) 0.1766(3) 0.3501(2) 0.0302(14) Uani 1 1 d . . .
H53 H 1.1952 0.1572 0.3221 0.036 Uiso 1 1 calc R . .
C54 C 1.1176(3) 0.1783(3) 0.3577(2) 0.0310(14) Uani 1 1 d . . .
C55 C 1.0549(3) 0.1476(3) 0.3231(2) 0.0259(13) Uani 1 1 d . . .
C56 C 0.9243(3) 0.1614(3) 0.29294(17) 0.0173(10) Uani 1 1 d . . .
C57 C 0.8490(3) 0.0293(3) 0.21043(19) 0.0245(12) Uani 1 1 d . . .
C58 C 0.7731(3) 0.0040(3) 0.18567(17) 0.0165(10) Uani 1 1 d . . .
H58A H 0.7578 -0.0399 0.1967 0.020 Uiso 1 1 calc R . .
H58B H 0.7378 0.0413 0.1900 0.020 Uiso 1 1 calc R . .
C59 C 0.7105(3) -0.0305(3) 0.11142(19) 0.0274(13) Uani 1 1 d . . .
C60 C 0.6476(3) -0.0407(3) 0.1240(2) 0.0256(12) Uani 1 1 d . . .
H60 H 0.6454 -0.0335 0.1544 0.031 Uiso 1 1 calc R . .
C61 C 0.5853(3) -0.0617(4) 0.0929(2) 0.0333(15) Uani 1 1 d . . .
H61 H 0.5407 -0.0684 0.1022 0.040 Uiso 1 1 calc R . .
C62 C 0.5875(3) -0.0726(4) 0.0503(2) 0.0344(15) Uani 1 1 d . . .
C63 C 0.6549(3) -0.0618(4) 0.0352(2) 0.0329(15) Uani 1 1 d . . .
H63 H 0.6570 -0.0702 0.0048 0.040 Uiso 1 1 calc R . .
C64 C 0.7167(4) -0.0387(4) 0.0669(2) 0.0387(16) Uani 1 1 d . . .
H64 H 0.7615 -0.0288 0.0585 0.046 Uiso 1 1 calc R . .
C65 C 0.9489(5) -0.1561(5) 0.4161(3) 0.059(2) Uani 1 1 d . . .
H65 H 0.9368 -0.1075 0.4205 0.070 Uiso 1 1 calc R . .
C66 C 0.9303(7) -0.2038(5) 0.4438(3) 0.074(3) Uani 1 1 d . . .
H66 H 0.9041 -0.1890 0.4662 0.088 Uiso 1 1 calc R . .
C67 C 0.9506(5) -0.2708(4) 0.4374(2) 0.0441(18) Uani 1 1 d . . .
C68 C 0.9852(5) -0.2935(4) 0.4045(2) 0.052(2) Uani 1 1 d . . .
H68 H 0.9969 -0.3424 0.4005 0.063 Uiso 1 1 calc R . .
C69 C 1.0043(4) -0.2471(4) 0.3760(2) 0.0373(16) Uani 1 1 d . . .
H69 H 1.0296 -0.2628 0.3534 0.045 Uiso 1 1 calc R . .
C70 C 0.9846(3) -0.1784(3) 0.3826(2) 0.0276(13) Uani 1 1 d . . .
C71 C 1.0205(3) -0.1518(3) 0.31672(17) 0.0185(11) Uani 1 1 d . . .
H71A H 0.9870 -0.1904 0.2996 0.022 Uiso 1 1 calc R . .
H71B H 1.0694 -0.1713 0.3243 0.022 Uiso 1 1 calc R . .
C72 C 1.0228(3) -0.0895(3) 0.28953(18) 0.0203(11) Uani 1 1 d . . .
C73 C 1.1069(3) -0.0451(3) 0.20687(19) 0.0195(11) Uani 1 1 d . . .
C74 C 1.0678(3) 0.0682(3) 0.17690(18) 0.0182(11) Uani 1 1 d . . .
C75 C 1.0791(3) 0.1145(3) 0.1423(2) 0.0227(12) Uani 1 1 d . . .
C76 C 1.0719(4) 0.1881(3) 0.1511(2) 0.0306(14) Uani 1 1 d . . .
H76 H 1.0581 0.2063 0.1778 0.037 Uiso 1 1 calc R . .
C77 C 1.0845(4) 0.2361(4) 0.1216(2) 0.0370(16) Uani 1 1 d . . .
H77 H 1.0834 0.2862 0.1291 0.044 Uiso 1 1 calc R . .
C78 C 1.0986(3) 0.2076(3) 0.0812(2) 0.0267(13) Uani 1 1 d . . .
H78 H 1.1071 0.2389 0.0606 0.032 Uiso 1 1 calc R . .
C79 C 1.1006(3) 0.1335(3) 0.0702(2) 0.0307(14) Uani 1 1 d . . .
H79 H 1.1080 0.1147 0.0419 0.037 Uiso 1 1 calc R . .
C80 C 1.0913(3) 0.0871(3) 0.1014(2) 0.0237(12) Uani 1 1 d . . .
H80 H 1.0935 0.0370 0.0944 0.028 Uiso 1 1 calc R . .
C81 C 1.1894(3) -0.4482(4) 0.3985(2) 0.0316(14) Uani 1 1 d . . .
H81 H 1.1930 -0.3980 0.4067 0.038 Uiso 1 1 calc R . .
C82 C 1.2136(4) -0.4938(4) 0.4297(2) 0.0385(16) Uani 1 1 d . . .
H82 H 1.2318 -0.4752 0.4595 0.046 Uiso 1 1 calc R . .
C83 C 1.2111(4) -0.5682(4) 0.4170(3) 0.0445(18) Uani 1 1 d . . .
H83 H 1.2311 -0.5994 0.4379 0.053 Uiso 1 1 calc R . .
C84 C 1.1807(4) -0.5950(4) 0.3758(3) 0.0462(19) Uani 1 1 d . . .
H84 H 1.1766 -0.6452 0.3679 0.055 Uiso 1 1 calc R . .
C85 C 1.1546(4) -0.5483(4) 0.3438(3) 0.0409(17) Uani 1 1 d . . .
H85 H 1.1335 -0.5675 0.3145 0.049 Uiso 1 1 calc R . .
C86 C 1.1596(3) -0.4754(3) 0.3551(2) 0.0282(13) Uani 1 1 d . . .
C87 C 1.1272(3) -0.4288(3) 0.3220(2) 0.0265(13) Uani 1 1 d . . .
C88 C 1.1402(3) -0.3117(3) 0.29211(17) 0.0176(10) Uani 1 1 d . . .
C89 C 1.0058(3) -0.2788(3) 0.20700(18) 0.0202(11) Uani 1 1 d . . .
C90 C 0.9798(3) -0.2195(3) 0.17894(19) 0.0218(11) Uani 1 1 d . . .
H90A H 0.9265 -0.2247 0.1691 0.026 Uiso 1 1 calc R . .
H90B H 0.9910 -0.1728 0.1971 0.026 Uiso 1 1 calc R . .
C91 C 0.9938(3) -0.1641(3) 0.11665(18) 0.0190(11) Uani 1 1 d . . .
C92 C 1.0220(4) -0.1633(4) 0.0792(2) 0.0324(14) Uani 1 1 d . . .
H92 H 1.0551 -0.1982 0.0721 0.039 Uiso 1 1 calc R . .
C93 C 1.0013(3) -0.1102(3) 0.0515(2) 0.0314(14) Uani 1 1 d . . .
H93 H 1.0201 -0.1087 0.0254 0.038 Uiso 1 1 calc R . .
C94 C 0.9532(3) -0.0602(3) 0.0628(2) 0.0251(12) Uani 1 1 d . . .
C95 C 0.9270(3) -0.0591(3) 0.09996(19) 0.0216(11) Uani 1 1 d . . .
H95 H 0.8940 -0.0236 0.1065 0.026 Uiso 1 1 calc R . .
C96 C 0.9482(3) -0.1102(3) 0.1293(2) 0.0236(12) Uani 1 1 d . . .
H96 H 0.9323 -0.1085 0.1565 0.028 Uiso 1 1 calc R . .
C97 C 1.1237(4) -0.5514(4) 0.1517(3) 0.0401(17) Uani 1 1 d . . .
H97 H 1.1492 -0.5318 0.1800 0.048 Uiso 1 1 calc R . .
C98 C 1.1621(4) -0.5786(4) 0.1214(3) 0.0443(18) Uani 1 1 d . . .
H98 H 1.2135 -0.5801 0.1286 0.053 Uiso 1 1 calc R . .
C99 C 1.1245(4) -0.6038(4) 0.0801(2) 0.0368(16) Uani 1 1 d . . .
H99 H 1.1508 -0.6246 0.0591 0.044 Uiso 1 1 calc R . .
C100 C 1.0495(4) -0.6004(4) 0.0677(2) 0.0359(15) Uani 1 1 d . . .
H100 H 1.0258 -0.6137 0.0380 0.043 Uiso 1 1 calc R . .
C101 C 1.0094(4) -0.5766(4) 0.1004(2) 0.0354(15) Uani 1 1 d . . .
H101 H 0.9579 -0.5776 0.0941 0.042 Uiso 1 1 calc R . .
C102 C 1.0495(3) -0.5512(3) 0.1430(2) 0.0264(13) Uani 1 1 d . . .
C103 C 1.0110(3) -0.5182(3) 0.1776(2) 0.0246(12) Uani 1 1 d . . .
C104 C 0.8983(3) -0.5227(3) 0.20762(18) 0.0181(11) Uani 1 1 d . . .
C105 C 0.8855(3) -0.3874(3) 0.28995(18) 0.0191(11) Uani 1 1 d . . .
C106 C 0.8351(3) -0.3611(3) 0.3186(2) 0.0254(12) Uani 1 1 d . . .
H10A H 0.8552 -0.3163 0.3368 0.031 Uiso 1 1 calc R . .
H10B H 0.7879 -0.3511 0.3004 0.031 Uiso 1 1 calc R . .
C107 C 0.7793(4) -0.4005(4) 0.3754(2) 0.0398(16) Uani 1 1 d . . .
C108 C 0.7323(4) -0.3464(4) 0.3761(2) 0.0350(15) Uani 1 1 d . . .
H108 H 0.7282 -0.3146 0.3542 0.042 Uiso 1 1 calc R . .
C109 C 0.6902(4) -0.3365(4) 0.4080(2) 0.0333(14) Uani 1 1 d . . .
H109 H 0.6562 -0.2997 0.4077 0.040 Uiso 1 1 calc R . .
C110 C 0.6996(3) -0.3819(3) 0.4400(2) 0.0292(13) Uani 1 1 d . . .
C111 C 0.7412(4) -0.4392(4) 0.4408(3) 0.0429(17) Uani 1 1 d . . .
H111 H 0.7432 -0.4711 0.4626 0.051 Uiso 1 1 calc R . .
C112 C 0.7824(4) -0.4490(4) 0.4067(3) 0.0413(17) Uani 1 1 d . . .
H112 H 0.8123 -0.4891 0.4052 0.050 Uiso 1 1 calc R . .
C113 C 0.5391(4) -0.5194(3) 0.4063(2) 0.0302(14) Uani 1 1 d . . .
H113 H 0.5906 -0.5186 0.4124 0.036 Uiso 1 1 calc R . .
C114 C 0.5015(5) -0.5344(4) 0.4391(3) 0.0452(19) Uani 1 1 d . . .
H114 H 0.5273 -0.5454 0.4668 0.054 Uiso 1 1 calc R . .
C115 C 0.4262(4) -0.5331(4) 0.4309(2) 0.0400(18) Uani 1 1 d . . .
H115 H 0.4005 -0.5417 0.4534 0.048 Uiso 1 1 calc R . .
C116 C 0.3892(4) -0.5193(4) 0.3902(3) 0.0442(18) Uani 1 1 d . . .
H116 H 0.3377 -0.5184 0.3848 0.053 Uiso 1 1 calc R . .
C117 C 0.4248(4) -0.5070(4) 0.3572(2) 0.0357(15) Uani 1 1 d . . .
H117 H 0.3982 -0.4991 0.3291 0.043 Uiso 1 1 calc R . .
C118 C 0.5025(3) -0.5058(3) 0.36533(19) 0.0254(12) Uani 1 1 d . . .
C119 C 0.5405(3) -0.4848(3) 0.33057(19) 0.0209(11) Uani 1 1 d . . .
C120 C 0.6467(3) -0.5077(3) 0.29777(18) 0.0208(11) Uani 1 1 d . . .
C121 C 0.6709(3) -0.3949(3) 0.22086(19) 0.0237(12) Uani 1 1 d . . .
C122 C 0.7263(3) -0.3775(3) 0.19439(19) 0.0229(12) Uani 1 1 d . . .
H12B H 0.7367 -0.3253 0.1981 0.027 Uiso 1 1 calc R . .
H12C H 0.7721 -0.4014 0.2047 0.027 Uiso 1 1 calc R . .
C123 C 0.7502(3) -0.4115(3) 0.1226(2) 0.0252(12) Uani 1 1 d . . .
C124 C 0.8226(3) -0.3931(3) 0.1364(2) 0.0286(13) Uani 1 1 d . . .
H124 H 0.8410 -0.3710 0.1654 0.034 Uiso 1 1 calc R . .
C125 C 0.8677(4) -0.4078(4) 0.1068(2) 0.0357(15) Uani 1 1 d . . .
H125 H 0.9181 -0.3962 0.1158 0.043 Uiso 1 1 calc R . .
C126 C 0.8414(4) -0.4389(4) 0.0645(2) 0.0404(17) Uani 1 1 d . . .
C127 C 0.7706(4) -0.4571(4) 0.0516(2) 0.0358(15) Uani 1 1 d . . .
H127 H 0.7528 -0.4803 0.0227 0.043 Uiso 1 1 calc R . .
C128 C 0.7239(4) -0.4424(4) 0.0799(2) 0.0353(15) Uani 1 1 d . . .
H128 H 0.6735 -0.4534 0.0702 0.042 Uiso 1 1 calc R . .


_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
Zn1 N23 1.988(5) . ?
Zn1 N2 2.010(5) . ?
Zn1 O22 2.045(4) . ?
Zn1 O2 2.046(4) . ?
Zn1 O1 2.051(4) . ?
Zn1 O23 2.061(4) . ?
Zn2 N4 1.939(4) . ?
Zn2 N1 1.980(5) . ?
Zn2 S2 2.2301(17) . ?
Zn2 S1 2.2358(18) . ?
Zn3 N5 1.985(4) . ?
Zn3 N8 1.990(4) . ?
Zn3 O7 2.038(4) . ?
Zn3 O8 2.053(4) . ?
Zn3 O4 2.073(4) . ?
Zn3 O5 2.076(4) . ?
Zn4 N7 1.966(4) . ?
Zn4 N10 1.968(5) . ?
Zn4 S4 2.2331(18) . ?
Zn4 S3 2.2434(18) . ?
Zn5 N14 2.004(5) . ?
Zn5 N11 2.035(5) . ?
Zn5 O13 2.062(4) . ?
Zn5 O14 2.068(4) . ?
Zn5 O10 2.071(4) . ?
Zn5 O11 2.071(4) . ?
Zn6 N16 1.949(4) . ?
Zn6 N13 1.975(4) . ?
Zn6 S5 2.2289(16) . ?
Zn6 S6 2.2552(17) . ?
Zn7 N17 1.999(4) . ?
Zn7 N20 2.003(5) . ?
Zn7 O19 2.033(4) . ?
Zn7 O17 2.036(4) . ?
Zn7 O16 2.052(4) . ?
Zn7 O20 2.055(4) . ?
Zn8 N19 1.973(5) . ?
Zn8 N22 1.979(5) . ?
Zn8 S8 2.2405(17) . ?
Zn8 S7 2.2514(18) . ?
Cl1 C3 1.753(7) . ?
Cl2 C62 1.763(7) . ?
Cl3 C35 1.764(7) . ?
Cl4 C94 1.776(6) . ?
Cl5 C67 1.761(7) . ?
Cl6 C126 1.771(7) . ?
Cl7 C110 1.776(6) . ?
Cl8 C30 1.766(7) . ?
S1 C9 1.733(6) . ?
S2 C24 1.733(5) . ?
S3 C41 1.721(6) . ?
S4 C56 1.713(6) . ?
S5 C73 1.732(5) . ?
S6 C88 1.746(5) . ?
S7 C104 1.726(5) . ?
S8 C120 1.752(6) . ?
O1 C10 1.206(7) . ?
O2 C8 1.244(7) . ?
O3 C7 1.404(6) . ?
O3 C6 1.438(7) . ?
O4 C23 1.221(7) . ?
O5 C25 1.247(6) . ?
O6 C27 1.400(7) . ?
O6 C26 1.408(7) . ?
O7 C42 1.232(7) . ?
O8 C40 1.253(6) . ?
O9 C38 1.379(7) . ?
O9 C39 1.438(7) . ?
O10 C55 1.249(7) . ?
O11 C57 1.254(7) . ?
O12 C59 1.401(7) . ?
O12 C58 1.420(6) . ?
O13 C74 1.240(7) . ?
O14 C72 1.288(7) . ?
O15 C70 1.391(7) . ?
O15 C71 1.426(7) . ?
O16 C87 1.279(7) . ?
O17 C89 1.289(6) . ?
O18 C91 1.393(6) . ?
O18 C90 1.410(7) . ?
O19 C103 1.254(7) . ?
O20 C105 1.273(7) . ?
O21 C107 1.386(8) . ?
O21 C106 1.408(7) . ?
O22 C119 1.235(7) . ?
O23 C121 1.263(7) . ?
O24 C123 1.390(7) . ?
O24 C122 1.444(7) . ?
N1 C8 1.350(7) . ?
N1 N2 1.396(6) . ?
N2 C9 1.286(7) . ?
N3 C10 1.351(8) . ?
N3 C9 1.412(7) . ?
N4 C25 1.359(7) . ?
N4 N5 1.435(6) . ?
N5 C24 1.291(7) . ?
N6 C23 1.340(7) . ?
N6 C24 1.430(7) . ?
N7 C40 1.354(7) . ?
N7 N8 1.397(6) . ?
N8 C41 1.315(7) . ?
N9 C42 1.361(7) . ?
N9 C41 1.428(7) . ?
N10 C57 1.326(7) . ?
N10 N11 1.422(6) . ?
N11 C56 1.295(7) . ?
N12 C55 1.352(8) . ?
N12 C56 1.405(7) . ?
N13 C72 1.323(7) . ?
N13 N14 1.407(6) . ?
N14 C73 1.308(7) . ?
N15 C74 1.378(7) . ?
N15 C73 1.386(7) . ?
N16 C89 1.312(7) . ?
N16 N17 1.431(6) . ?
N17 C88 1.294(7) . ?
N18 C87 1.351(7) . ?
N18 C88 1.450(7) . ?
N19 C105 1.339(7) . ?
N19 N20 1.412(6) . ?
N20 C104 1.302(7) . ?
N21 C103 1.351(7) . ?
N21 C104 1.441(7) . ?
N22 C121 1.347(7) . ?
N22 N23 1.407(6) . ?
N23 C120 1.311(7) . ?
N24 C119 1.325(7) . ?
N24 C120 1.387(7) . ?
C1 C2 1.349(9) . ?
C1 C6 1.380(8) . ?
C2 C3 1.437(9) . ?
C3 C4 1.351(10) . ?
C4 C5 1.376(9) . ?
C5 C6 1.397(8) . ?
C7 C8 1.540(8) . ?
C10 C11 1.516(8) . ?
C11 C12 1.373(9) . ?
C11 C16 1.413(9) . ?
C12 C13 1.385(9) . ?
C13 C14 1.408(10) . ?
C14 C15 1.374(11) . ?
C15 C16 1.408(9) . ?
C17 C22 1.365(9) . ?
C17 C18 1.400(9) . ?
C18 C19 1.407(9) . ?
C19 C20 1.376(10) . ?
C20 C21 1.419(10) . ?
C21 C22 1.392(9) . ?
C22 C23 1.524(8) . ?
C25 C26 1.525(8) . ?
C27 C32 1.371(9) . ?
C27 C28 1.385(9) . ?
C28 C29 1.387(9) . ?
C29 C30 1.408(10) . ?
C30 C31 1.355(10) . ?
C31 C32 1.401(9) . ?
C33 C34 1.364(9) . ?
C33 C38 1.393(8) . ?
C34 C35 1.376(9) . ?
C35 C36 1.363(9) . ?
C36 C37 1.420(8) . ?
C37 C38 1.381(8) . ?
C39 C40 1.534(7) . ?
C42 C43 1.532(8) . ?
C43 C48 1.364(8) . ?
C43 C44 1.393(8) . ?
C44 C45 1.407(9) . ?
C45 C46 1.399(9) . ?
C46 C47 1.351(9) . ?
C47 C48 1.390(9) . ?
C49 C50 1.389(9) . ?
C49 C54 1.425(9) . ?
C50 C51 1.382(10) . ?
C51 C52 1.350(10) . ?
C52 C53 1.389(10) . ?
C53 C54 1.371(9) . ?
C54 C55 1.495(8) . ?
C57 C58 1.528(7) . ?
C59 C60 1.334(8) . ?
C59 C64 1.407(9) . ?
C60 C61 1.390(8) . ?
C61 C62 1.329(9) . ?
C62 C63 1.455(9) . ?
C63 C64 1.399(9) . ?
C65 C70 1.379(10) . ?
C65 C66 1.395(12) . ?
C66 C67 1.329(12) . ?
C67 C68 1.352(11) . ?
C68 C69 1.401(10) . ?
C69 C70 1.355(9) . ?
C71 C72 1.525(7) . ?
C74 C75 1.501(7) . ?
C75 C80 1.383(8) . ?
C75 C76 1.399(8) . ?
C76 C77 1.404(9) . ?
C77 C78 1.389(9) . ?
C78 C79 1.404(8) . ?
C79 C80 1.409(8) . ?
C81 C82 1.381(9) . ?
C81 C86 1.396(9) . ?
C82 C83 1.411(10) . ?
C83 C84 1.340(11) . ?
C84 C85 1.420(10) . ?
C85 C86 1.377(9) . ?
C86 C87 1.474(8) . ?
C89 C90 1.520(8) . ?
C91 C92 1.373(8) . ?
C91 C96 1.411(8) . ?
C92 C93 1.400(9) . ?
C93 C94 1.382(9) . ?
C94 C95 1.341(8) . ?
C95 C96 1.408(8) . ?
C97 C98 1.356(10) . ?
C97 C102 1.369(9) . ?
C98 C99 1.372(11) . ?
C99 C100 1.393(10) . ?
C100 C101 1.422(9) . ?
C101 C102 1.420(9) . ?
C102 C103 1.498(8) . ?
C105 C106 1.478(8) . ?
C107 C108 1.360(10) . ?
C107 C112 1.402(10) . ?
C108 C109 1.386(9) . ?
C109 C110 1.368(9) . ?
C110 C111 1.344(10) . ?
C111 C112 1.430(10) . ?
C113 C118 1.378(9) . ?
C113 C114 1.399(9) . ?
C114 C115 1.390(11) . ?
C115 C116 1.377(11) . ?
C116 C117 1.368(9) . ?
C117 C118 1.433(9) . ?
C118 C119 1.492(7) . ?
C121 C122 1.503(7) . ?
C123 C124 1.373(8) . ?
C123 C128 1.385(9) . ?
C124 C125 1.378(9) . ?
C125 C126 1.375(10) . ?
C126 C127 1.342(10) . ?
C127 C128 1.372(9) . ?

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
N23 Zn1 N2 174.45(19) . . ?
N23 Zn1 O22 87.54(18) . . ?
N2 Zn1 O22 97.79(17) . . ?
N23 Zn1 O2 99.50(18) . . ?
N2 Zn1 O2 79.10(17) . . ?
O22 Zn1 O2 89.48(17) . . ?
N23 Zn1 O1 94.09(18) . . ?
N2 Zn1 O1 87.53(17) . . ?
O22 Zn1 O1 89.35(17) . . ?
O2 Zn1 O1 166.30(17) . . ?
N23 Zn1 O23 79.53(18) . . ?
N2 Zn1 O23 95.12(17) . . ?
O22 Zn1 O23 167.06(16) . . ?
O2 Zn1 O23 92.26(16) . . ?
O1 Zn1 O23 91.93(17) . . ?
N4 Zn2 N1 108.98(19) . . ?
N4 Zn2 S2 86.57(14) . . ?
N1 Zn2 S2 122.06(15) . . ?
N4 Zn2 S1 123.30(14) . . ?
N1 Zn2 S1 86.45(14) . . ?
S2 Zn2 S1 131.28(6) . . ?
N5 Zn3 N8 171.88(18) . . ?
N5 Zn3 O7 98.51(17) . . ?
N8 Zn3 O7 87.78(17) . . ?
N5 Zn3 O8 94.08(17) . . ?
N8 Zn3 O8 79.68(17) . . ?
O7 Zn3 O8 167.41(16) . . ?
N5 Zn3 O4 86.59(17) . . ?
N8 Zn3 O4 98.54(17) . . ?
O7 Zn3 O4 90.58(16) . . ?
O8 Zn3 O4 90.15(16) . . ?
N5 Zn3 O5 80.01(16) . . ?
N8 Zn3 O5 94.92(16) . . ?
O7 Zn3 O5 90.10(16) . . ?
O8 Zn3 O5 92.10(16) . . ?
O4 Zn3 O5 166.54(15) . . ?
N7 Zn4 N10 113.25(19) . . ?
N7 Zn4 S4 126.30(14) . . ?
N10 Zn4 S4 86.19(14) . . ?
N7 Zn4 S3 85.78(14) . . ?
N10 Zn4 S3 125.02(15) . . ?
S4 Zn4 S3 124.41(6) . . ?
N14 Zn5 N11 176.65(18) . . ?
N14 Zn5 O13 86.43(17) . . ?
N11 Zn5 O13 96.33(17) . . ?
N14 Zn5 O14 79.71(16) . . ?
N11 Zn5 O14 97.50(17) . . ?
O13 Zn5 O14 166.14(15) . . ?
N14 Zn5 O10 95.62(17) . . ?
N11 Zn5 O10 86.19(17) . . ?
O13 Zn5 O10 92.35(16) . . ?
O14 Zn5 O10 89.55(16) . . ?
N14 Zn5 O11 98.80(17) . . ?
N11 Zn5 O11 79.37(17) . . ?
O13 Zn5 O11 89.20(16) . . ?
O14 Zn5 O11 92.38(16) . . ?
O10 Zn5 O11 165.56(15) . . ?
N16 Zn6 N13 107.99(19) . . ?
N16 Zn6 S5 125.48(14) . . ?
N13 Zn6 S5 85.80(14) . . ?
N16 Zn6 S6 86.46(14) . . ?
N13 Zn6 S6 125.03(14) . . ?
S5 Zn6 S6 128.62(6) . . ?
N17 Zn7 N20 172.66(19) . . ?
N17 Zn7 O19 100.27(18) . . ?
N20 Zn7 O19 86.21(18) . . ?
N17 Zn7 O17 79.79(17) . . ?
N20 Zn7 O17 96.99(18) . . ?
O19 Zn7 O17 89.21(18) . . ?
N17 Zn7 O16 86.88(17) . . ?
N20 Zn7 O16 96.78(18) . . ?
O19 Zn7 O16 88.64(19) . . ?
O17 Zn7 O16 165.89(16) . . ?
N17 Zn7 O20 94.32(18) . . ?
N20 Zn7 O20 79.18(18) . . ?
O19 Zn7 O20 165.39(17) . . ?
O17 Zn7 O20 92.56(17) . . ?
O16 Zn7 O20 93.03(18) . . ?
N19 Zn8 N22 111.60(19) . . ?
N19 Zn8 S8 135.12(16) . . ?
N22 Zn8 S8 86.05(14) . . ?
N19 Zn8 S7 85.26(14) . . ?
N22 Zn8 S7 125.63(15) . . ?
S8 Zn8 S7 118.42(6) . . ?
C9 S1 Zn2 94.62(19) . . ?
C24 S2 Zn2 94.92(18) . . ?
C41 S3 Zn4 95.5(2) . . ?
C56 S4 Zn4 96.17(18) . . ?
C73 S5 Zn6 96.07(19) . . ?
C88 S6 Zn6 94.42(19) . . ?
C104 S7 Zn8 96.01(19) . . ?
C120 S8 Zn8 96.0(2) . . ?
C10 O1 Zn1 126.0(4) . . ?
C8 O2 Zn1 111.4(4) . . ?
C7 O3 C6 116.8(4) . . ?
C23 O4 Zn3 127.1(4) . . ?
C25 O5 Zn3 109.2(3) . . ?
C27 O6 C26 114.3(5) . . ?
C42 O7 Zn3 127.2(4) . . ?
C40 O8 Zn3 109.6(4) . . ?
C38 O9 C39 114.3(4) . . ?
C55 O10 Zn5 126.9(4) . . ?
C57 O11 Zn5 109.9(3) . . ?
C59 O12 C58 116.3(4) . . ?
C74 O13 Zn5 127.8(3) . . ?
C72 O14 Zn5 109.4(3) . . ?
C70 O15 C71 115.3(4) . . ?
C87 O16 Zn7 128.2(4) . . ?
C89 O17 Zn7 109.6(3) . . ?
C91 O18 C90 114.4(4) . . ?
C103 O19 Zn7 128.5(4) . . ?
C105 O20 Zn7 112.2(3) . . ?
C107 O21 C106 118.2(5) . . ?
C119 O22 Zn1 126.6(4) . . ?
C121 O23 Zn1 109.9(3) . . ?
C123 O24 C122 114.6(4) . . ?
C8 N1 N2 111.7(4) . . ?
C8 N1 Zn2 130.2(4) . . ?
N2 N1 Zn2 118.1(3) . . ?
C9 N2 N1 115.3(5) . . ?
C9 N2 Zn1 131.3(4) . . ?
N1 N2 Zn1 113.3(3) . . ?
C10 N3 C9 128.3(5) . . ?
C25 N4 N5 109.3(4) . . ?
C25 N4 Zn2 131.0(4) . . ?
N5 N4 Zn2 119.7(3) . . ?
C24 N5 N4 112.9(4) . . ?
C24 N5 Zn3 132.2(4) . . ?
N4 N5 Zn3 114.1(3) . . ?
C23 N6 C24 127.4(5) . . ?
C40 N7 N8 110.3(4) . . ?
C40 N7 Zn4 130.0(4) . . ?
N8 N7 Zn4 119.7(3) . . ?
C41 N8 N7 114.2(5) . . ?
C41 N8 Zn3 131.2(4) . . ?
N7 N8 Zn3 114.3(3) . . ?
C42 N9 C41 127.1(5) . . ?
C57 N10 N11 111.9(5) . . ?
C57 N10 Zn4 130.3(4) . . ?
N11 N10 Zn4 117.8(3) . . ?
C56 N11 N10 115.7(4) . . ?
C56 N11 Zn5 132.2(4) . . ?
N10 N11 Zn5 112.1(3) . . ?
C55 N12 C56 128.4(5) . . ?
C72 N13 N14 112.2(4) . . ?
C72 N13 Zn6 128.2(4) . . ?
N14 N13 Zn6 119.2(3) . . ?
C73 N14 N13 114.5(4) . . ?
C73 N14 Zn5 132.1(4) . . ?
N13 N14 Zn5 113.5(3) . . ?
C74 N15 C73 128.2(5) . . ?
C89 N16 N17 110.1(4) . . ?
C89 N16 Zn6 130.2(4) . . ?
N17 N16 Zn6 119.7(3) . . ?
C88 N17 N16 113.5(4) . . ?
C88 N17 Zn7 132.5(4) . . ?
N16 N17 Zn7 113.6(3) . . ?
C87 N18 C88 127.6(5) . . ?
C105 N19 N20 113.3(4) . . ?
C105 N19 Zn8 127.0(4) . . ?
N20 N19 Zn8 119.6(3) . . ?
C104 N20 N19 114.5(5) . . ?
C104 N20 Zn7 132.0(4) . . ?
N19 N20 Zn7 113.1(3) . . ?
C103 N21 C104 125.3(4) . . ?
C121 N22 N23 110.6(5) . . ?
C121 N22 Zn8 130.6(4) . . ?
N23 N22 Zn8 118.8(3) . . ?
C120 N23 N22 115.9(5) . . ?
C120 N23 Zn1 129.5(4) . . ?
N22 N23 Zn1 114.5(3) . . ?
C119 N24 C120 127.9(5) . . ?
C2 C1 C6 119.1(6) . . ?
C1 C2 C3 118.5(6) . . ?
C4 C3 C2 122.4(6) . . ?
C4 C3 Cl1 119.8(6) . . ?
C2 C3 Cl1 117.6(6) . . ?
C3 C4 C5 118.2(6) . . ?
C4 C5 C6 119.8(6) . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 O3 122.6(5) . . ?
C5 C6 O3 115.7(5) . . ?
O3 C7 C8 111.1(4) . . ?
O2 C8 N1 124.4(5) . . ?
O2 C8 C7 119.6(5) . . ?
N1 C8 C7 116.0(5) . . ?
N2 C9 N3 118.6(5) . . ?
N2 C9 S1 125.5(4) . . ?
N3 C9 S1 115.9(4) . . ?
O1 C10 N3 128.2(6) . . ?
O1 C10 C11 117.9(5) . . ?
N3 C10 C11 113.8(5) . . ?
C12 C11 C16 119.1(6) . . ?
C12 C11 C10 125.3(6) . . ?
C16 C11 C10 115.5(6) . . ?
C11 C12 C13 122.6(7) . . ?
C12 C13 C14 118.3(7) . . ?
C15 C14 C13 120.3(6) . . ?
C14 C15 C16 120.9(7) . . ?
C15 C16 C11 118.7(6) . . ?
C22 C17 C18 121.9(6) . . ?
C17 C18 C19 119.2(6) . . ?
C20 C19 C18 119.0(6) . . ?
C19 C20 C21 121.1(7) . . ?
C22 C21 C20 119.1(7) . . ?
C17 C22 C21 119.7(6) . . ?
C17 C22 C23 124.0(5) . . ?
C21 C22 C23 116.3(6) . . ?
O4 C23 N6 127.1(5) . . ?
O4 C23 C22 118.0(5) . . ?
N6 C23 C22 114.9(5) . . ?
N5 C24 N6 118.8(5) . . ?
N5 C24 S2 125.8(4) . . ?
N6 C24 S2 115.3(4) . . ?
O5 C25 N4 127.1(5) . . ?
O5 C25 C26 120.5(5) . . ?
N4 C25 C26 112.2(5) . . ?
O6 C26 C25 109.1(5) . . ?
C32 C27 C28 121.2(6) . . ?
C32 C27 O6 123.3(6) . . ?
C28 C27 O6 115.5(5) . . ?
C27 C28 C29 121.5(6) . . ?
C28 C29 C30 116.3(7) . . ?
C31 C30 C29 122.4(6) . . ?
C31 C30 Cl8 120.1(6) . . ?
C29 C30 Cl8 117.5(6) . . ?
C30 C31 C32 120.4(7) . . ?
C27 C32 C31 118.2(6) . . ?
C34 C33 C38 121.2(6) . . ?
C33 C34 C35 118.8(6) . . ?
C36 C35 C34 122.2(6) . . ?
C36 C35 Cl3 118.3(5) . . ?
C34 C35 Cl3 119.5(5) . . ?
C35 C36 C37 119.1(6) . . ?
C38 C37 C36 118.9(6) . . ?
O9 C38 C37 123.3(5) . . ?
O9 C38 C33 116.9(5) . . ?
C37 C38 C33 119.8(6) . . ?
O9 C39 C40 108.0(4) . . ?
O8 C40 N7 125.8(5) . . ?
O8 C40 C39 121.2(5) . . ?
N7 C40 C39 113.0(4) . . ?
N8 C41 N9 119.2(5) . . ?
N8 C41 S3 124.7(5) . . ?
N9 C41 S3 116.0(4) . . ?
O7 C42 N9 127.2(5) . . ?
O7 C42 C43 117.7(5) . . ?
N9 C42 C43 115.1(5) . . ?
C48 C43 C44 120.9(6) . . ?
C48 C43 C42 117.5(5) . . ?
C44 C43 C42 121.6(5) . . ?
C43 C44 C45 118.9(6) . . ?
C46 C45 C44 118.5(6) . . ?
C47 C46 C45 121.6(6) . . ?
C46 C47 C48 119.8(6) . . ?
C43 C48 C47 120.3(6) . . ?
C50 C49 C54 117.5(6) . . ?
C51 C50 C49 122.3(7) . . ?
C52 C51 C50 119.0(7) . . ?
C51 C52 C53 121.0(7) . . ?
C54 C53 C52 120.8(7) . . ?
C53 C54 C49 119.3(6) . . ?
C53 C54 C55 121.0(6) . . ?
C49 C54 C55 119.5(6) . . ?
O10 C55 N12 127.1(5) . . ?
O10 C55 C54 115.7(5) . . ?
N12 C55 C54 117.3(5) . . ?
N11 C56 N12 119.1(5) . . ?
N11 C56 S4 124.2(4) . . ?
N12 C56 S4 116.7(4) . . ?
O11 C57 N10 126.5(5) . . ?
O11 C57 C58 120.1(5) . . ?
N10 C57 C58 113.3(5) . . ?
O12 C58 C57 107.4(4) . . ?
C60 C59 O12 124.5(5) . . ?
C60 C59 C64 122.4(6) . . ?
O12 C59 C64 113.1(5) . . ?
C59 C60 C61 120.4(6) . . ?
C62 C61 C60 120.7(6) . . ?
C61 C62 C63 120.6(6) . . ?
C61 C62 Cl2 122.2(5) . . ?
C63 C62 Cl2 117.1(5) . . ?
C64 C63 C62 118.0(6) . . ?
C63 C64 C59 117.9(6) . . ?
C70 C65 C66 121.2(8) . . ?
C67 C66 C65 117.3(9) . . ?
C66 C67 C68 122.2(8) . . ?
C66 C67 Cl5 118.2(6) . . ?
C68 C67 Cl5 119.5(6) . . ?
C67 C68 C69 121.9(7) . . ?
C70 C69 C68 116.4(7) . . ?
C69 C70 C65 121.0(7) . . ?
C69 C70 O15 123.9(6) . . ?
C65 C70 O15 115.1(6) . . ?
O15 C71 C72 108.3(4) . . ?
O14 C72 N13 125.2(5) . . ?
O14 C72 C71 119.9(5) . . ?
N13 C72 C71 114.9(5) . . ?
N14 C73 N15 119.7(5) . . ?
N14 C73 S5 124.2(4) . . ?
N15 C73 S5 116.1(4) . . ?
O13 C74 N15 125.7(5) . . ?
O13 C74 C75 118.4(5) . . ?
N15 C74 C75 115.9(5) . . ?
C80 C75 C76 118.9(5) . . ?
C80 C75 C74 123.0(5) . . ?
C76 C75 C74 117.9(5) . . ?
C75 C76 C77 122.1(6) . . ?
C78 C77 C76 117.7(6) . . ?
C77 C78 C79 121.2(6) . . ?
C78 C79 C80 119.5(6) . . ?
C75 C80 C79 120.2(5) . . ?
C82 C81 C86 120.4(6) . . ?
C81 C82 C83 119.7(7) . . ?
C84 C83 C82 120.3(7) . . ?
C83 C84 C85 120.1(7) . . ?
C86 C85 C84 120.3(7) . . ?
C85 C86 C81 119.1(6) . . ?
C85 C86 C87 118.9(6) . . ?
C81 C86 C87 121.8(6) . . ?
O16 C87 N18 125.2(6) . . ?
O16 C87 C86 116.8(5) . . ?
N18 C87 C86 118.0(5) . . ?
N17 C88 N18 119.3(5) . . ?
N17 C88 S6 125.8(4) . . ?
N18 C88 S6 114.9(4) . . ?
O17 C89 N16 126.5(5) . . ?
O17 C89 C90 117.6(5) . . ?
N16 C89 C90 115.8(5) . . ?
O18 C90 C89 112.4(4) . . ?
C92 C91 O18 117.1(5) . . ?
C92 C91 C96 121.5(5) . . ?
O18 C91 C96 121.3(5) . . ?
C91 C92 C93 119.1(6) . . ?
C94 C93 C92 119.0(6) . . ?
C95 C94 C93 122.5(6) . . ?
C95 C94 Cl4 118.2(5) . . ?
C93 C94 Cl4 119.3(5) . . ?
C94 C95 C96 120.2(6) . . ?
C95 C96 C91 117.5(5) . . ?
C98 C97 C102 122.5(7) . . ?
C97 C98 C99 117.9(7) . . ?
C98 C99 C100 123.0(6) . . ?
C99 C100 C101 118.4(7) . . ?
C102 C101 C100 117.2(7) . . ?
C97 C102 C101 120.5(6) . . ?
C97 C102 C103 119.4(6) . . ?
C101 C102 C103 119.8(6) . . ?
O19 C103 N21 127.1(5) . . ?
O19 C103 C102 116.5(5) . . ?
N21 C103 C102 116.4(5) . . ?
N20 C104 N21 120.1(5) . . ?
N20 C104 S7 124.5(4) . . ?
N21 C104 S7 115.4(4) . . ?
O20 C105 N19 122.3(5) . . ?
O20 C105 C106 119.8(5) . . ?
N19 C105 C106 117.9(5) . . ?
O21 C106 C105 108.6(5) . . ?
C108 C107 O21 126.6(7) . . ?
C108 C107 C112 118.5(6) . . ?
O21 C107 C112 114.9(6) . . ?
C107 C108 C109 121.8(6) . . ?
C110 C109 C108 117.3(6) . . ?
C111 C110 C109 125.5(6) . . ?
C111 C110 Cl7 115.5(5) . . ?
C109 C110 Cl7 118.9(5) . . ?
C110 C111 C112 115.4(7) . . ?
C107 C112 C111 121.1(7) . . ?
C118 C113 C114 121.0(7) . . ?
C115 C114 C113 119.8(7) . . ?
C116 C115 C114 119.7(6) . . ?
C117 C116 C115 121.4(7) . . ?
C116 C117 C118 119.9(7) . . ?
C113 C118 C117 118.2(6) . . ?
C113 C118 C119 122.6(6) . . ?
C117 C118 C119 119.0(5) . . ?
O22 C119 N24 127.0(5) . . ?
O22 C119 C118 116.2(5) . . ?
N24 C119 C118 116.7(5) . . ?
N23 C120 N24 120.7(5) . . ?
N23 C120 S8 122.9(4) . . ?
N24 C120 S8 116.4(4) . . ?
O23 C121 N22 125.5(5) . . ?
O23 C121 C122 119.8(5) . . ?
N22 C121 C122 114.7(5) . . ?
O24 C122 C121 108.5(4) . . ?
C124 C123 C128 120.4(6) . . ?
C124 C123 O24 125.1(6) . . ?
C128 C123 O24 114.5(5) . . ?
C123 C124 C125 117.9(6) . . ?
C126 C125 C124 121.5(6) . . ?
C127 C126 C125 120.0(6) . . ?
C127 C126 Cl6 121.2(6) . . ?
C125 C126 Cl6 118.8(6) . . ?
C126 C127 C128 120.2(6) . . ?
C127 C128 C123 120.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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_35%
_database_code_depnum_ccdc_archive 'CCDC 1021746'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C128 H94 Cl8 Cu3.16 N24 O24 S8 Zn4.84, 7.5(C4 H9 N O)'
_chemical_formula_sum            
'C158 H161.50 Cl8 Cu3.16 N31.50 O31.50 S8 Zn4.84'
_chemical_formula_weight         4062.93

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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   42.385(9)
_cell_length_b                   19.464(4)
_cell_length_c                   26.821(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.36(3)
_cell_angle_gamma                90
_cell_volume                     19471(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    30352
_cell_measurement_theta_min      3.4594
_cell_measurement_theta_max      27.5709

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             8331
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    1.191
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80459
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.451
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             22293
_reflns_number_gt                15431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

Due to the nearly electron density of Cu and Zn, it is hard to distinguish
them according to X-ray single crystal diffraction. In this structure, 
we unifor use Cu for calculation to obtain lower R1 value than use Zn. 
We can infer that there is about 3.16 Cu on average per formula unit 
based on ICP analysis.
                                                                             
In addition, due to the poor diffraction data and disordered benzene 
ring of lig in the crystal, some relevant restraints were employed, 
and relevant restraints as follows.
RIGU 0.004 C62 CL4
FLAT 0.01 C59 C60 C61 C62 C63 C64 CL4
DELU 0.02 0.01 C34A C35A C59 C60 C61 C62 C63 C64 C22 C17B
SIMU 0.005 0.01 3.8 $C
;
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 0.000 -0.014 -0.006 3828 731 ' '
2 0.500 0.372 -0.060 3828 731 ' '
_platon_squeeze_details          
;
SQUEEZE removed 7.5 disordered DMA molecules per formula unit.
This value calculated based upon volume/count_electrons analysis.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2920P)²+0.0155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22293
_refine_ls_number_parameters     894
_refine_ls_number_restraints     1437
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1400
_refine_ls_wR_factor_ref         0.4532
_refine_ls_wR_factor_gt          0.4177
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      4.809
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.005

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.59133(6) 0.7500 0.0448(3) Uani 1 2 d S T P . .
Cu2 Cu 0.10986(2) 0.71461(4) 0.85974(4) 0.0459(3) Uani 1 1 d . . . . .
Cu3 Cu 0.18733(3) 0.90740(4) 0.90862(5) 0.0535(3) Uani 1 1 d . . . . .
Cu4 Cu 0.11500(2) 1.10626(4) 0.82818(5) 0.0496(3) Uani 1 1 d . . . . .
Cu5 Cu 0.0000 1.22100(6) 0.7500 0.0475(3) Uani 1 2 d S T P . .
O1 O 0.12950(16) 0.6610(3) 0.9364(3) 0.0705(18) Uani 1 1 d . . . . .
O2 O 0.07583(16) 0.7453(3) 0.7780(3) 0.0598(14) Uani 1 1 d . . . . .
O3 O 0.0104(3) 0.6642(5) 0.6672(5) 0.117(3) Uani 1 1 d . . . . .
O4 O 0.14024(17) 0.6447(3) 0.8367(3) 0.0744(18) Uani 1 1 d . . . . .
O5 O 0.09722(15) 0.8013(3) 0.8922(3) 0.0573(14) Uani 1 1 d . . . . .
O6 O 0.1513(2) 0.9357(3) 0.9737(3) 0.081(2) Uani 1 1 d . . . . .
O7 O 0.14262(18) 1.1776(3) 0.8975(4) 0.0751(19) Uani 1 1 d . . . . .
O8 O 0.10583(15) 1.0187(3) 0.7776(3) 0.0610(14) Uani 1 1 d . . . . .
O9 O 0.15702(14) 0.8754(3) 0.7917(3) 0.0572(14) Uani 1 1 d . . . . .
O10 O 0.07672(15) 1.0762(3) 0.8513(3) 0.0595(14) Uani 1 1 d . . . . .
O11 O 0.1382(2) 1.1602(3) 0.7856(4) 0.083(2) Uani 1 1 d . . . . .
O12 O -0.0020(3) 1.1381(5) 0.8400(5) 0.117(3) Uani 1 1 d . . . . .
N1 N 0.09433(14) 0.5642(3) 0.9085(3) 0.0424(12) Uani 1 1 d . . . . .
H1 H 0.0929 0.5216 0.9183 0.051 Uiso 1 1 calc R U . . .
N2 N 0.06826(15) 0.6421(3) 0.8337(3) 0.0453(13) Uani 1 1 d . . . . .
N3 N 0.04098(17) 0.6547(3) 0.7805(3) 0.0510(15) Uani 1 1 d . . . . .
N4 N 0.19627(18) 0.6945(3) 0.8835(3) 0.0532(15) Uani 1 1 d . . . . .
H4 H 0.2192 0.6861 0.8961 0.064 Uiso 1 1 calc R U . . .
N5 N 0.15567(16) 0.7729(3) 0.8860(3) 0.0468(14) Uani 1 1 d . . . . .
N6 N 0.15091(18) 0.8394(3) 0.9003(3) 0.0493(14) Uani 1 1 d . . . . .
N7 N 0.19596(18) 1.1199(3) 0.9516(3) 0.0530(15) Uani 1 1 d . . . . .
H7 H 0.2176 1.1249 0.9805 0.064 Uiso 1 1 calc R U . . .
N8 N 0.15821(17) 1.0451(3) 0.8787(3) 0.0479(14) Uani 1 1 d . . . . .
N9 N 0.15513(16) 0.9774(3) 0.8573(3) 0.0446(13) Uani 1 1 d . . . . .
N10 N 0.10146(19) 1.2535(3) 0.7527(3) 0.0534(15) Uani 1 1 d . . . . .
H10 H 0.0997 1.2945 0.7378 0.064 Uiso 1 1 calc R U . . .
N11 N 0.07270(17) 1.1741(3) 0.7827(3) 0.0469(14) Uani 1 1 d . . . . .
N12 N 0.04135(16) 1.1601(3) 0.7881(3) 0.0434(13) Uani 1 1 d . . . . .
C1 C 0.1800(2) 0.5925(4) 1.0322(4) 0.0546(12) Uani 1 1 d . U . . .
H1A H 0.1895 0.6228 1.0148 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2030(2) 0.5658(4) 1.0881(4) 0.0590(13) Uani 1 1 d . U . . .
H2 H 0.2277 0.5775 1.1073 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1891(2) 0.5243(4) 1.1128(4) 0.0570(13) Uani 1 1 d . U . . .
H3 H 0.2042 0.5068 1.1497 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1534(2) 0.5070(4) 1.0852(3) 0.0545(12) Uani 1 1 d . U . . .
H4A H 0.1438 0.4788 1.1035 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1316(2) 0.5303(4) 1.0310(3) 0.0505(11) Uani 1 1 d . U . . .
H5 H 0.1072 0.5162 1.0116 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1448(2) 0.5743(4) 1.0042(3) 0.0484(11) Uani 1 1 d . U . . .
C7 C 0.1218(2) 0.6021(4) 0.9475(3) 0.0502(12) Uani 1 1 d . U . . .
C8 C 0.06845(19) 0.5839(4) 0.8558(3) 0.0456(12) Uani 1 1 d . U . . .
C9 C 0.0467(2) 0.7108(5) 0.7536(4) 0.0596(14) Uani 1 1 d . U . . .
C10 C 0.0197(3) 0.7257(6) 0.6972(5) 0.0770(17) Uani 1 1 d . U . . .
H10A H -0.0016 0.7461 0.6977 0.092 Uiso 1 1 calc R U . . .
H10B H 0.0289 0.7588 0.6792 0.092 Uiso 1 1 calc R U . . .
C11 C -0.0111(2) 0.6673(4) 0.6111(3) 0.0927(17) Uani 1 1 d G U . . .
C12 C -0.0159(2) 0.6072(4) 0.5803(3) 0.0960(18) Uani 1 1 d G U . . .
H12 H -0.0024 0.5673 0.5984 0.115 Uiso 1 1 calc R U . . .
C13 C -0.0404(2) 0.6056(4) 0.5228(3) 0.098(2) Uani 1 1 d G U . . .
H13 H -0.0436 0.5645 0.5018 0.118 Uiso 1 1 calc R U . . .
C14 C -0.0601(2) 0.6640(4) 0.4962(3) 0.100(2) Uani 1 1 d G U . . .
C15 C -0.0553(2) 0.7240(4) 0.5271(3) 0.100(2) Uani 1 1 d G U . . .
H15 H -0.0688 0.7639 0.5089 0.120 Uiso 1 1 calc R U . . .
C16 C -0.0308(2) 0.7257(4) 0.5845(3) 0.0947(18) Uani 1 1 d G U . . .
H16 H -0.0275 0.7667 0.6056 0.114 Uiso 1 1 calc R U . . .
C17A C 0.1735(6) 0.5473(9) 0.7919(9) 0.0791(15) Uani 0.540(7) 1 d . U P A 1
H17A H 0.1521 0.5653 0.7619 0.095 Uiso 0.540(7) 1 calc R U P A 1
C18A C 0.1897(6) 0.4896(9) 0.7825(10) 0.0804(16) Uani 0.540(7) 1 d . U P A 1
H18A H 0.1810 0.4724 0.7451 0.096 Uiso 0.540(7) 1 calc R U P A 1
C17B C 0.1717(8) 0.5177(11) 0.8416(11) 0.0818(17) Uani 0.460(7) 1 d . U P A 2
H17B H 0.1496 0.5197 0.8427 0.098 Uiso 0.460(7) 1 calc R U P A 2
C18B C 0.1834(7) 0.4540(11) 0.8361(11) 0.0816(17) Uani 0.460(7) 1 d . U P A 2
H18B H 0.1745 0.4114 0.8414 0.098 Uiso 0.460(7) 1 calc R U P A 2
C19 C 0.2135(3) 0.4628(6) 0.8199(5) 0.0848(15) Uani 1 1 d . U . . .
H19 H 0.2178 0.4162 0.8144 0.102 Uiso 1 1 calc R U . A 1
C20A C 0.2377(6) 0.4932(9) 0.8747(10) 0.0817(17) Uani 0.540(7) 1 d . U P A 1
C21A C 0.2247(6) 0.5574(9) 0.8881(9) 0.0808(16) Uani 0.540(7) 1 d . U P A 1
H21A H 0.2386 0.5828 0.9218 0.097 Uiso 0.540(7) 1 calc R U P A 1
C20B C 0.2183(7) 0.5104(11) 0.8145(11) 0.0806(17) Uani 0.460(7) 1 d . U P A 2
C21B C 0.2085(7) 0.5761(11) 0.8276(11) 0.0799(16) Uani 0.460(7) 1 d . U P A 2
H21B H 0.2184 0.6171 0.8214 0.096 Uiso 0.460(7) 1 calc R U P A 2
C22 C 0.1888(3) 0.5789(5) 0.8457(5) 0.0806(14) Uani 1 1 d . U . . .
C23 C 0.1726(3) 0.6428(5) 0.8528(5) 0.0770(14) Uani 1 1 d . U . . .
C24 C 0.1876(3) 0.7581(4) 0.8967(4) 0.0648(13) Uani 1 1 d . U . . .
C25 C 0.1199(3) 0.8472(4) 0.9028(4) 0.0591(12) Uani 1 1 d . U . . .
C26 C 0.1161(3) 0.9183(4) 0.9249(4) 0.0648(13) Uani 1 1 d . U . . .
H26A H 0.1093 0.9532 0.8947 0.078 Uiso 1 1 calc R U . . .
H26B H 0.0973 0.9168 0.9369 0.078 Uiso 1 1 calc R U . . .
C27 C 0.15296(18) 0.9935(3) 1.0027(3) 0.0735(13) Uani 1 1 d G U . . .
C28 C 0.18487(17) 1.0034(3) 1.0524(3) 0.0773(14) Uani 1 1 d G U . . .
H28 H 0.2037 0.9707 1.0638 0.093 Uiso 1 1 calc R U . . .
C29 C 0.18924(17) 1.0611(3) 1.0856(3) 0.0846(16) Uani 1 1 d G U . . .
H29 H 0.2110 1.0679 1.1196 0.101 Uiso 1 1 calc R U . . .
C30 C 0.1617(2) 1.1089(3) 1.0691(3) 0.0799(16) Uani 1 1 d G U . . .
C31 C 0.12981(17) 1.0990(3) 1.0193(3) 0.0809(15) Uani 1 1 d G U . . .
H31 H 0.1110 1.1316 1.0080 0.097 Uiso 1 1 calc R U . . .
C32 C 0.12543(16) 1.0413(3) 0.9861(2) 0.0736(13) Uani 1 1 d G U . . .
H32 H 0.1036 1.0345 0.9521 0.088 Uiso 1 1 calc R U . . .
C33A C 0.1669(6) 1.2819(8) 0.9841(10) 0.0788(16) Uani 0.540(7) 1 d . U P A 1
H33A H 0.1418 1.2786 0.9598 0.095 Uiso 0.540(7) 1 calc R U P A 1
C34A C 0.1786(6) 1.3384(9) 1.0268(9) 0.0803(17) Uani 0.540(7) 1 d . U P A 1
H34A H 0.1627 1.3730 1.0264 0.096 Uiso 0.540(7) 1 calc R U P A 1
C35A C 0.2124(6) 1.3365(10) 1.0647(11) 0.0789(17) Uani 0.540(7) 1 d . U P A 1
H35A H 0.2231 1.3708 1.0931 0.095 Uiso 0.540(7) 1 calc R U P A 1
C33B C 0.1752(7) 1.3036(10) 0.9386(12) 0.0776(17) Uani 0.460(7) 1 d . U P A 2
H33B H 0.1626 1.3012 0.8984 0.093 Uiso 0.460(7) 1 calc R U P A 2
C34B C 0.1840(7) 1.3670(10) 0.9661(11) 0.0779(17) Uani 0.460(7) 1 d . U P A 2
H34B H 0.1767 1.4096 0.9467 0.093 Uiso 0.460(7) 1 calc R U P A 2
C35B C 0.2072(7) 1.3609(11) 1.0327(12) 0.0797(18) Uani 0.460(7) 1 d . U P A 2
H35B H 0.2095 1.4005 1.0549 0.096 Uiso 0.460(7) 1 calc R U P A 2
C36 C 0.2254(4) 1.2986(5) 1.0618(5) 0.0840(16) Uani 1 1 d . U . . .
H36 H 0.2504 1.3011 1.0867 0.101 Uiso 1 1 calc R U . A 1
C37 C 0.2144(3) 1.2369(5) 1.0264(5) 0.0820(15) Uani 1 1 d . U . . .
H37 H 0.2279 1.1959 1.0410 0.098 Uiso 1 1 calc R U . A 1
C38 C 0.1867(3) 1.2358(5) 0.9754(5) 0.0762(14) Uani 1 1 d . U . . .
C39 C 0.1736(3) 1.1756(4) 0.9394(5) 0.0710(13) Uani 1 1 d . U . . .
C40 C 0.1888(3) 1.0558(4) 0.9238(4) 0.0631(12) Uani 1 1 d . U . . .
C41 C 0.1271(3) 0.9716(4) 0.8048(4) 0.0588(12) Uani 1 1 d . U . . .
C42 C 0.1237(3) 0.9029(4) 0.7763(4) 0.0595(12) Uani 1 1 d . U . . .
H42A H 0.1098 0.8710 0.7873 0.071 Uiso 1 1 calc R U . . .
H42B H 0.1104 0.9089 0.7347 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1594(3) 0.8174(4) 0.7635(4) 0.0614(11) Uani 1 1 d . U . . .
C44 C 0.1938(3) 0.7972(4) 0.7771(4) 0.0643(12) Uani 1 1 d . U . . .
H44 H 0.2140 0.8212 0.8051 0.077 Uiso 1 1 calc R U . . .
C45 C 0.1986(3) 0.7407(4) 0.7490(4) 0.0668(13) Uani 1 1 d . U . . .
H45 H 0.2219 0.7253 0.7577 0.080 Uiso 1 1 calc R U . . .
C46 C 0.1679(3) 0.7072(4) 0.7075(4) 0.0663(13) Uani 1 1 d . U . . .
C47 C 0.1345(3) 0.7270(4) 0.6949(4) 0.0663(13) Uani 1 1 d . U . . .
H47 H 0.1142 0.7043 0.6658 0.080 Uiso 1 1 calc R U . . .
C48 C 0.1300(3) 0.7812(4) 0.7251(4) 0.0645(12) Uani 1 1 d . U . . .
H48 H 0.1067 0.7931 0.7191 0.077 Uiso 1 1 calc R U . . .
C49 C 0.19395(17) 1.2391(3) 0.7861(2) 0.0727(14) Uani 1 1 d G U . . .
H49 H 0.2008 1.2104 0.8183 0.087 Uiso 1 1 calc R U . . .
C50 C 0.21999(13) 1.2687(3) 0.7755(3) 0.0757(14) Uani 1 1 d G U . . .
H50 H 0.2447 1.2603 0.8003 0.091 Uiso 1 1 calc R U . . .
C51 C 0.20993(16) 1.3107(3) 0.7284(3) 0.0763(15) Uani 1 1 d G U . . .
H51 H 0.2277 1.3310 0.7211 0.092 Uiso 1 1 calc R U . . .
C52 C 0.17384(17) 1.3231(3) 0.6920(2) 0.0736(14) Uani 1 1 d G U . . .
H52 H 0.1670 1.3518 0.6598 0.088 Uiso 1 1 calc R U . . .
C53 C 0.14780(13) 1.2935(3) 0.7027(2) 0.0725(14) Uani 1 1 d G U . . .
H53 H 0.1231 1.3019 0.6778 0.087 Uiso 1 1 calc R U . . .
C54 C 0.15786(15) 1.2515(3) 0.7497(3) 0.0687(13) Uani 1 1 d G U . . .
C55 C 0.1315(3) 1.2175(4) 0.7642(5) 0.0685(14) Uani 1 1 d . U . . .
C56 C 0.0729(3) 1.2339(4) 0.7617(4) 0.0622(14) Uani 1 1 d . U . . .
C57 C 0.0479(3) 1.1083(5) 0.8245(5) 0.0717(15) Uani 1 1 d . U . . .
C58 C 0.0165(3) 1.0860(6) 0.8323(6) 0.0842(16) Uani 1 1 d . U . . .
H58A H -0.0002 1.0593 0.7985 0.101 Uiso 1 1 calc R U . . .
H58B H 0.0253 1.0549 0.8654 0.101 Uiso 1 1 calc R U . . .
C59 C -0.02756(4) 1.11919(6) 0.85380(8) 0.1051(18) Uani 1 1 d G U . . .
C60 C -0.03620(4) 1.05214(6) 0.86049(8) 0.1048(18) Uani 1 1 d G U . . .
H60 H -0.0262 1.0147 0.8500 0.126 Uiso 1 1 calc R U . . .
C61 C -0.05943(4) 1.03984(7) 0.88259(9) 0.113(2) Uani 1 1 d G U . . .
H61 H -0.0653 0.9940 0.8872 0.135 Uiso 1 1 calc R U . . .
C62 C -0.07402(4) 1.09460(8) 0.89799(10) 0.113(2) Uani 1 1 d G U . . .
C63 C -0.06539(4) 1.16166(7) 0.89130(9) 0.114(2) Uani 1 1 d G U . . .
H63 H -0.0754 1.1991 0.9018 0.137 Uiso 1 1 calc R U . . .
C64 C -0.04216(4) 1.17395(7) 0.86920(9) 0.1086(19) Uani 1 1 d G U . . .
H64 H -0.0363 1.2198 0.8646 0.130 Uiso 1 1 calc R U . . .
S1 S 0.03609(4) 0.51966(5) 0.81920(6) 0.0482(4) Uani 1 1 d G . . . .
S2 S 0.22355(3) 0.81597(5) 0.92613(6) 0.0634(6) Uani 1 1 d G . . . .
S3 S 0.22328(3) 0.99624(5) 0.95495(6) 0.0616(6) Uani 1 1 d G . . . .
S4 S 0.03794(4) 1.29351(5) 0.73990(7) 0.0577(5) Uani 1 1 d G . . . .
Cl1 Cl -0.08672(6) 0.66141(9) 0.42574(6) 0.184(3) Uani 1 1 d G . . . .
Cl2 Cl 0.16827(5) 1.17999(6) 1.11220(6) 0.1308(17) Uani 1 1 d G . . . .
Cl3 Cl 0.17574(5) 0.64005(6) 0.67061(7) 0.1035(11) Uani 1 1 d G . . . .
Cl4 Cl -0.09561(5) 1.07886(9) 0.93893(11) 0.162(2) Uani 1 1 d G U . . .


_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 N3 1.964(6) . ?
Cu1 N3 1.964(6) 2_556 ?
Cu1 S1 2.2435(16) . ?
Cu1 S1 2.2436(18) 2_556 ?
Cu2 O2 2.059(6) . ?
Cu2 N5 2.062(6) . ?
Cu2 O5 2.083(5) . ?
Cu2 O1 2.093(6) . ?
Cu2 N2 2.102(6) . ?
Cu2 O4 2.157(7) . ?
Cu3 N9 1.957(6) . ?
Cu3 N6 1.964(6) . ?
Cu3 S3 2.2490(13) . ?
Cu3 S2 2.2495(13) . ?
Cu4 N8 2.061(6) . ?
Cu4 O10 2.077(5) . ?
Cu4 N11 2.090(7) . ?
Cu4 O8 2.097(6) . ?
Cu4 O11 2.109(6) . ?
Cu4 O7 2.165(7) . ?
Cu5 N12 1.954(6) . ?
Cu5 N12 1.954(6) 2_556 ?
Cu5 S4 2.2504(18) 2_556 ?
Cu5 S4 2.2505(16) . ?
O1 C7 1.266(9) . ?
O2 C9 1.279(11) . ?
O3 C11 1.340(12) . ?
O3 C10 1.390(14) . ?
O4 C23 1.227(13) . ?
O5 C25 1.242(10) . ?
O6 C27 1.348(7) . ?
O6 C26 1.483(13) . ?
O7 C39 1.260(14) . ?
O8 C41 1.250(11) . ?
O9 C42 1.380(11) . ?
O9 C43 1.389(9) . ?
O10 C57 1.250(12) . ?
O11 C55 1.225(11) . ?
O12 C59 1.351(10) . ?
O12 C58 1.357(14) . ?
N1 C7 1.356(10) . ?
N1 C8 1.370(9) . ?
N2 C8 1.277(8) . ?
N2 N3 1.367(9) . ?
N3 C9 1.390(11) . ?
N4 C24 1.383(10) . ?
N4 C23 1.384(12) . ?
N5 C24 1.277(11) . ?
N5 N6 1.392(8) . ?
N6 C25 1.355(10) . ?
N7 C39 1.373(12) . ?
N7 C40 1.411(10) . ?
N8 C40 1.303(12) . ?
N8 N9 1.418(8) . ?
N9 C41 1.347(11) . ?
N10 C55 1.355(12) . ?
N10 C56 1.395(10) . ?
N11 C56 1.294(10) . ?
N11 N12 1.429(8) . ?
N12 C57 1.338(12) . ?
C1 C6 1.360(11) . ?
C1 C2 1.441(12) . ?
C2 C3 1.344(12) . ?
C3 C4 1.374(11) . ?
C4 C5 1.377(11) . ?
C5 C6 1.397(10) . ?
C6 C7 1.463(11) . ?
C8 S1 1.768(7) . ?
C9 C10 1.428(14) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 Cl1 1.681(6) . ?
C15 C16 1.3900 . ?
C17A C18A 1.40(3) . ?
C17A C22 1.41(2) . ?
C18A C19 1.16(2) . ?
C17B C18B 1.37(3) . ?
C17B C22 1.37(3) . ?
C18B C19 1.54(3) . ?
C19 C20B 0.97(2) . ?
C19 C20A 1.46(2) . ?
C20A C21A 1.48(3) . ?
C21A C22 1.46(2) . ?
C20B C21B 1.44(3) . ?
C21B C22 1.15(3) . ?
C22 C23 1.479(14) . ?
C24 S2 1.751(9) . ?
C25 C26 1.544(11) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 Cl2 1.740(4) . ?
C31 C32 1.3900 . ?
C33A C38 1.32(2) . ?
C33A C34A 1.49(3) . ?
C33A C37 1.98(3) . ?
C34A C35A 1.30(3) . ?
C34A C36 1.91(3) . ?
C35A C36 0.95(2) . ?
C33B C34B 1.39(3) . ?
C33B C38 1.58(3) . ?
C34B C35B 1.58(4) . ?
C35B C36 1.45(3) . ?
C36 C37 1.463(14) . ?
C37 C38 1.313(16) . ?
C38 C39 1.450(13) . ?
C40 S3 1.738(10) . ?
C41 C42 1.513(10) . ?
C43 C48 1.376(13) . ?
C43 C44 1.382(13) . ?
C44 C45 1.401(11) . ?
C45 C46 1.406(14) . ?
C46 C47 1.347(14) . ?
C46 Cl3 1.763(8) . ?
C47 C48 1.398(11) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.498(9) . ?
C56 S4 1.750(9) . ?
C57 C58 1.508(12) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 Cl4 1.7584 . ?
C63 C64 1.3900 . ?

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
N3 Cu1 N3 102.2(4) . 2_556 ?
N3 Cu1 S1 85.73(18) . . ?
N3 Cu1 S1 148.8(2) 2_556 . ?
N3 Cu1 S1 148.8(2) . 2_556 ?
N3 Cu1 S1 85.73(18) 2_556 2_556 ?
S1 Cu1 S1 103.11(7) . 2_556 ?
O2 Cu2 N5 105.9(2) . . ?
O2 Cu2 O5 91.2(3) . . ?
N5 Cu2 O5 78.4(2) . . ?
O2 Cu2 O1 160.2(2) . . ?
N5 Cu2 O1 93.9(2) . . ?
O5 Cu2 O1 93.1(3) . . ?
O2 Cu2 N2 77.8(2) . . ?
N5 Cu2 N2 171.0(2) . . ?
O5 Cu2 N2 109.9(2) . . ?
O1 Cu2 N2 82.6(2) . . ?
O2 Cu2 O4 95.1(3) . . ?
N5 Cu2 O4 81.5(2) . . ?
O5 Cu2 O4 159.8(2) . . ?
O1 Cu2 O4 87.3(3) . . ?
N2 Cu2 O4 90.1(2) . . ?
N9 Cu3 N6 98.1(3) . . ?
N9 Cu3 S3 85.21(18) . . ?
N6 Cu3 S3 150.6(2) . . ?
N9 Cu3 S2 151.21(18) . . ?
N6 Cu3 S2 84.96(18) . . ?
S3 Cu3 S2 106.07(6) . . ?
N8 Cu4 O10 102.6(2) . . ?
N8 Cu4 N11 175.2(2) . . ?
O10 Cu4 N11 77.1(2) . . ?
N8 Cu4 O8 77.9(2) . . ?
O10 Cu4 O8 91.9(2) . . ?
N11 Cu4 O8 107.0(2) . . ?
N8 Cu4 O11 98.4(3) . . ?
O10 Cu4 O11 159.1(3) . . ?
N11 Cu4 O11 82.0(2) . . ?
O8 Cu4 O11 92.6(3) . . ?
N8 Cu4 O7 81.8(2) . . ?
O10 Cu4 O7 96.1(3) . . ?
N11 Cu4 O7 93.4(2) . . ?
O8 Cu4 O7 159.3(2) . . ?
O11 Cu4 O7 86.8(3) . . ?
N12 Cu5 N12 105.4(3) . 2_556 ?
N12 Cu5 S4 146.30(18) . 2_556 ?
N12 Cu5 S4 85.89(16) 2_556 2_556 ?
N12 Cu5 S4 85.89(16) . . ?
N12 Cu5 S4 146.30(17) 2_556 . ?
S4 Cu5 S4 102.32(7) 2_556 . ?
C7 O1 Cu2 131.1(6) . . ?
C9 O2 Cu2 114.2(5) . . ?
C11 O3 C10 117.8(9) . . ?
C23 O4 Cu2 129.6(6) . . ?
C25 O5 Cu2 110.6(5) . . ?
C27 O6 C26 117.1(7) . . ?
C39 O7 Cu4 131.0(5) . . ?
C41 O8 Cu4 110.9(6) . . ?
C42 O9 C43 118.9(7) . . ?
C57 O10 Cu4 112.0(5) . . ?
C55 O11 Cu4 130.0(5) . . ?
C59 O12 C58 115.7(8) . . ?
C7 N1 C8 128.3(6) . . ?
C8 N2 N3 117.3(6) . . ?
C8 N2 Cu2 128.5(5) . . ?
N3 N2 Cu2 112.8(4) . . ?
N2 N3 C9 114.4(6) . . ?
N2 N3 Cu1 117.7(4) . . ?
C9 N3 Cu1 127.9(6) . . ?
C24 N4 C23 126.8(8) . . ?
C24 N5 N6 115.1(6) . . ?
C24 N5 Cu2 132.8(5) . . ?
N6 N5 Cu2 111.7(4) . . ?
C25 N6 N5 112.8(6) . . ?
C25 N6 Cu3 130.3(5) . . ?
N5 N6 Cu3 116.7(4) . . ?
C39 N7 C40 128.4(8) . . ?
C40 N8 N9 112.6(6) . . ?
C40 N8 Cu4 134.4(5) . . ?
N9 N8 Cu4 112.9(5) . . ?
C41 N9 N8 111.4(6) . . ?
C41 N9 Cu3 130.6(5) . . ?
N8 N9 Cu3 117.6(5) . . ?
C55 N10 C56 128.2(7) . . ?
C56 N11 N12 114.4(6) . . ?
C56 N11 Cu4 129.9(6) . . ?
N12 N11 Cu4 113.7(4) . . ?
C57 N12 N11 109.6(6) . . ?
C57 N12 Cu5 131.5(5) . . ?
N11 N12 Cu5 118.5(4) . . ?
C6 C1 C2 120.2(7) . . ?
C3 C2 C1 119.5(8) . . ?
C2 C3 C4 120.5(8) . . ?
C3 C4 C5 120.3(7) . . ?
C4 C5 C6 120.8(7) . . ?
C1 C6 C5 118.6(7) . . ?
C1 C6 C7 119.5(7) . . ?
C5 C6 C7 121.9(7) . . ?
O1 C7 N1 122.2(7) . . ?
O1 C7 C6 117.5(7) . . ?
N1 C7 C6 120.4(6) . . ?
N2 C8 N1 123.5(7) . . ?
N2 C8 S1 122.6(6) . . ?
N1 C8 S1 113.9(5) . . ?
O2 C9 N3 120.7(8) . . ?
O2 C9 C10 121.9(8) . . ?
N3 C9 C10 117.3(9) . . ?
O3 C10 C9 107.6(9) . . ?
O3 C11 C12 117.4(7) . . ?
O3 C11 C16 122.3(7) . . ?
C12 C11 C16 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 Cl1 118.2(5) . . ?
C15 C14 Cl1 121.6(5) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C18A C17A C22 120.5(19) . . ?
C19 C18A C17A 120(2) . . ?
C18B C17B C22 126(2) . . ?
C17B C18B C19 109(2) . . ?
C18A C19 C20A 126.7(15) . . ?
C20B C19 C18B 114(2) . . ?
C19 C20A C21A 114.9(18) . . ?
C22 C21A C20A 115.0(17) . . ?
C19 C20B C21B 135(3) . . ?
C22 C21B C20B 120(2) . . ?
C21B C22 C17B 113.0(18) . . ?
C17A C22 C21A 118.4(14) . . ?
C21B C22 C23 124.8(16) . . ?
C17B C22 C23 118.5(15) . . ?
C17A C22 C23 118.8(13) . . ?
C21A C22 C23 121.1(11) . . ?
O4 C23 N4 124.1(8) . . ?
O4 C23 C22 119.4(9) . . ?
N4 C23 C22 116.0(10) . . ?
N5 C24 N4 121.7(8) . . ?
N5 C24 S2 124.0(6) . . ?
N4 C24 S2 114.3(7) . . ?
O5 C25 N6 124.9(7) . . ?
O5 C25 C26 121.3(7) . . ?
N6 C25 C26 113.6(7) . . ?
O6 C26 C25 107.5(8) . . ?
O6 C27 C28 115.5(5) . . ?
O6 C27 C32 124.5(5) . . ?
C28 C27 C32 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 Cl2 121.6(4) . . ?
C29 C30 Cl2 118.4(4) . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C38 C33A C34A 129(2) . . ?
C38 C33A C37 41.0(9) . . ?
C34A C33A C37 90.5(15) . . ?
C35A C34A C33A 114.8(19) . . ?
C35A C34A C36 26.7(10) . . ?
C33A C34A C36 88.2(14) . . ?
C36 C35A C34A 115(2) . . ?
C34B C33B C38 119(2) . . ?
C33B C34B C35B 113(2) . . ?
C36 C35B C34B 123.8(17) . . ?
C35A C36 C37 132(2) . . ?
C35B C36 C37 114.4(14) . . ?
C35A C36 C34A 38.2(16) . . ?
C37 C36 C34A 94.4(10) . . ?
C38 C37 C36 122.8(11) . . ?
C38 C37 C33A 41.4(8) . . ?
C36 C37 C33A 86.2(9) . . ?
C37 C38 C33A 97.6(13) . . ?
C37 C38 C39 125.3(10) . . ?
C33A C38 C39 126.2(13) . . ?
C37 C38 C33B 119.6(12) . . ?
C39 C38 C33B 110.5(13) . . ?
O7 C39 N7 123.1(8) . . ?
O7 C39 C38 118.5(9) . . ?
N7 C39 C38 118.4(10) . . ?
N8 C40 N7 120.2(8) . . ?
N8 C40 S3 125.3(6) . . ?
N7 C40 S3 114.5(7) . . ?
O8 C41 N9 125.7(7) . . ?
O8 C41 C42 118.9(9) . . ?
N9 C41 C42 115.3(8) . . ?
O9 C42 C41 110.7(8) . . ?
C48 C43 C44 121.4(8) . . ?
C48 C43 O9 123.2(8) . . ?
C44 C43 O9 115.4(8) . . ?
C43 C44 C45 119.0(9) . . ?
C44 C45 C46 118.4(9) . . ?
C47 C46 C45 122.2(8) . . ?
C47 C46 Cl3 121.8(8) . . ?
C45 C46 Cl3 116.0(7) . . ?
C46 C47 C48 119.2(10) . . ?
C43 C48 C47 119.7(9) . . ?
C50 C49 C54 120.0 . . ?
C51 C50 C49 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 C55 123.3(6) . . ?
C49 C54 C55 116.7(6) . . ?
O11 C55 N10 124.2(7) . . ?
O11 C55 C54 119.1(8) . . ?
N10 C55 C54 116.7(7) . . ?
N11 C56 N10 120.4(8) . . ?
N11 C56 S4 124.2(6) . . ?
N10 C56 S4 115.3(6) . . ?
O10 C57 N12 127.2(7) . . ?
O10 C57 C58 117.5(9) . . ?
N12 C57 C58 115.3(10) . . ?
O12 C58 C57 114.8(10) . . ?
O12 C59 C60 125.9(4) . . ?
O12 C59 C64 113.6(4) . . ?
C60 C59 C64 120.0 . . ?
C61 C60 C59 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 Cl4 119.3 . . ?
C63 C62 Cl4 119.4 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C8 S1 Cu1 93.7(2) . . ?
C24 S2 Cu3 93.1(3) . . ?
C40 S3 Cu3 93.0(3) . . ?
C56 S4 Cu5 94.8(2) . . ?

_refine_diff_density_max         3.119
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.194

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_100%Cu
_database_code_depnum_ccdc_archive 'CCDC 1021747'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H96 Cl8 Cu8 N24 O24 S8, 9.5(C4 H9 N O)'
_chemical_formula_sum            'C166 H181.50 Cl8 Cu8 N33.50 O33.50 S8'
_chemical_formula_weight         4230.35

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 0.0000 0.0000 '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 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'


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                   37.385(8)
_cell_length_b                   14.229(3)
_cell_length_c                   36.842(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.73(3)
_cell_angle_gamma                90.00
_cell_volume                     18448(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8704
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9930
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71645
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.52
_reflns_number_total             20898
_reflns_number_gt                14978
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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. 
;
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 0.250 0.836 0.070 2959 813 ' '
2 0.750 0.336 0.070 2959 813 ' '
3 0.000 0.683 0.250 187 48 ' '
4 0.500 0.183 0.250 187 48 ' '
5 0.000 0.317 0.750 187 48 ' '
6 0.500 0.817 0.750 187 48 ' '
_platon_squeeze_details          
;
SQUEEZE removed about 9.5 disordered DMA molecules per formula unit. 
This value calculated based upon volume/count_electrons analysis.
;

_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)+(0.1149P)²+43.4866P] 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_extinction_coef       ?
_refine_ls_number_reflns         20898
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2336
_refine_ls_wR_factor_gt          0.2141
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 -0.100672(17) 0.72521(4) 0.076831(17) 0.02046(15) Uani 1 1 d . . .
Cu2 Cu 0.031347(17) 0.76214(4) 0.107548(17) 0.02194(15) Uani 1 1 d . . .
Cu3 Cu 0.154948(17) 0.73316(5) 0.198594(17) 0.02300(16) Uani 1 1 d . . .
Cu4 Cu 0.159902(18) 0.71354(5) 0.326975(17) 0.02475(16) Uani 1 1 d . . .
S1 S -0.15888(4) 0.66275(10) 0.04973(3) 0.0250(3) Uani 1 1 d . . .
S2 S -0.09048(4) 0.77771(10) 0.02363(4) 0.0263(3) Uani 1 1 d . . .
S3 S 0.15939(3) 0.68741(10) 0.14178(4) 0.0256(3) Uani 1 1 d . . .
S4 S 0.21546(4) 0.76850(10) 0.23537(4) 0.0256(3) Uani 1 1 d . . .
O1 O 0.01343(10) 0.6869(3) 0.14482(10) 0.0272(8) Uani 1 1 d . . .
O2 O 0.03756(11) 0.8394(3) 0.06457(11) 0.0314(9) Uani 1 1 d . . .
O3 O 0.03494(11) 0.6383(3) 0.07177(11) 0.0311(9) Uani 1 1 d . . .
O4 O 0.05128(10) 0.8737(3) 0.15334(11) 0.0284(8) Uani 1 1 d . . .
O5 O 0.11562(10) 0.6513(3) 0.28805(10) 0.0297(8) Uani 1 1 d . . .
O6 O 0.20894(11) 0.7707(3) 0.35828(11) 0.0319(9) Uani 1 1 d . . .
O7 O -0.18748(12) 0.5671(3) 0.15507(11) 0.0351(9) Uani 1 1 d . . .
O8 O -0.12156(11) 0.8349(3) 0.17290(11) 0.0324(9) Uani 1 1 d . . .
O9 O -0.07715(12) 0.9663(3) 0.16254(13) 0.0387(10) Uani 1 1 d . . .
O10 O -0.07191(11) 0.5684(3) 0.12534(10) 0.0289(8) Uani 1 1 d . . .
O11 O 0.13589(13) 0.9366(4) 0.21291(11) 0.0486(13) Uani 1 1 d . . .
O12 O 0.10751(11) 0.5711(3) 0.19662(11) 0.0321(9) Uani 1 1 d . . .
N1 N -0.11628(12) 0.7496(3) 0.12176(12) 0.0235(9) Uani 1 1 d . . .
N2 N -0.04473(12) 0.7248(3) 0.10033(12) 0.0202(8) Uani 1 1 d . . .
N3 N -0.02298(12) 0.7703(3) 0.08065(12) 0.0223(9) Uani 1 1 d . . .
N4 N 0.08688(11) 0.7384(3) 0.13159(11) 0.0208(9) Uani 1 1 d . . .
N5 N 0.10379(12) 0.7767(3) 0.16883(11) 0.0212(9) Uani 1 1 d . . .
N6 N 0.14752(11) 0.7009(3) 0.24763(12) 0.0219(9) Uani 1 1 d . . .
N7 N 0.17473(12) 0.7331(3) 0.28191(12) 0.0258(9) Uani 1 1 d . . .
N8 N 0.23601(12) 0.7939(3) 0.31124(12) 0.0246(9) Uani 1 1 d . . .
H8 H 0.2568 0.8140 0.3076 0.030 Uiso 1 1 calc R . .
N9 N 0.09814(12) 0.6571(3) 0.08062(12) 0.0241(9) Uani 1 1 d . . .
H9 H 0.1153 0.6490 0.0694 0.029 Uiso 1 1 calc R . .
N10 N -0.02304(12) 0.8337(3) 0.02166(12) 0.0226(9) Uani 1 1 d . . .
H10 H -0.0371 0.8474 -0.0022 0.027 Uiso 1 1 calc R . .
N11 N -0.19949(12) 0.6014(3) 0.09125(13) 0.0266(9) Uani 1 1 d . . .
H11 H -0.2167 0.5952 0.0682 0.032 Uiso 1 1 calc R . .
N12 N -0.14755(12) 0.6955(3) 0.12535(13) 0.0240(9) Uani 1 1 d . . .
C1 C -0.2590(2) 0.4618(5) 0.0741(2) 0.0530(18) Uani 1 1 d . . .
H1 H -0.2475 0.4729 0.0551 0.064 Uiso 1 1 calc R . .
C2 C -0.2921(3) 0.4076(7) 0.0646(3) 0.084(3) Uani 1 1 d . . .
H2 H -0.3037 0.3836 0.0393 0.100 Uiso 1 1 calc R . .
C3 C -0.3078(2) 0.3892(6) 0.0944(3) 0.070(3) Uani 1 1 d . . .
H3 H -0.3303 0.3528 0.0891 0.084 Uiso 1 1 calc R . .
C4 C -0.2906(2) 0.4238(6) 0.1299(3) 0.060(2) Uani 1 1 d . . .
H4 H -0.3004 0.4104 0.1500 0.072 Uiso 1 1 calc R . .
C5 C -0.2587(2) 0.4785(5) 0.1372(2) 0.0515(18) Uani 1 1 d . . .
H5 H -0.2470 0.5030 0.1625 0.062 Uiso 1 1 calc R . .
C6 C -0.24307(18) 0.4989(4) 0.10978(18) 0.0344(13) Uani 1 1 d . . .
C7 C -0.20752(15) 0.5576(4) 0.12136(15) 0.0268(11) Uani 1 1 d . . .
C8 C -0.16743(14) 0.6542(4) 0.09333(14) 0.0229(10) Uani 1 1 d . . .
C9 C -0.10624(14) 0.8177(4) 0.14830(14) 0.0243(11) Uani 1 1 d . . .
C10 C -0.07325(14) 0.8774(4) 0.14704(16) 0.0256(11) Uani 1 1 d . . .
H10A H -0.0489 0.8479 0.1625 0.031 Uiso 1 1 calc R . .
H10B H -0.0737 0.8842 0.1201 0.031 Uiso 1 1 calc R . .
C11 C -0.04612(16) 1.0245(4) 0.17259(16) 0.0325(13) Uani 1 1 d . . .
C12 C -0.01256(17) 1.0061(4) 0.16552(17) 0.0339(13) Uani 1 1 d . . .
H12 H -0.0103 0.9505 0.1522 0.041 Uiso 1 1 calc R . .
C13 C 0.01782(18) 1.0688(4) 0.17790(17) 0.0352(13) Uani 1 1 d . . .
H13 H 0.0412 1.0563 0.1739 0.042 Uiso 1 1 calc R . .
C14 C 0.0126(2) 1.1512(5) 0.1966(2) 0.0521(19) Uani 1 1 d . . .
C15 C -0.0196(2) 1.1697(5) 0.2027(2) 0.0505(18) Uani 1 1 d . . .
H15 H -0.0218 1.2263 0.2154 0.061 Uiso 1 1 calc R . .
C16 C -0.0505(2) 1.1079(5) 0.19083(18) 0.0425(15) Uani 1 1 d . . .
H16 H -0.0736 1.1220 0.1950 0.051 Uiso 1 1 calc R . .
C17 C -0.1246(3) 0.3431(5) 0.1565(3) 0.061(2) Uani 1 1 d . . .
C18 C -0.0942(3) 0.3853(5) 0.1849(2) 0.057(2) Uani 1 1 d . . .
H18 H -0.0858 0.3611 0.2104 0.068 Uiso 1 1 calc R . .
C19 C -0.0765(2) 0.4617(5) 0.1760(2) 0.0480(17) Uani 1 1 d . . .
H19 H -0.0564 0.4914 0.1956 0.058 Uiso 1 1 calc R . .
C20 C -0.08793(16) 0.4961(4) 0.13836(18) 0.0326(13) Uani 1 1 d . . .
C21 C -0.11905(18) 0.4521(4) 0.1108(2) 0.0407(15) Uani 1 1 d . . .
H21 H -0.1279 0.4749 0.0850 0.049 Uiso 1 1 calc R . .
C22 C -0.13669(19) 0.3772(5) 0.1205(2) 0.0471(17) Uani 1 1 d . . .
H22 H -0.1578 0.3489 0.1015 0.056 Uiso 1 1 calc R . .
C23 C -0.04115(15) 0.6189(4) 0.15311(16) 0.0283(11) Uani 1 1 d . . .
H23A H -0.0222 0.5741 0.1694 0.034 Uiso 1 1 calc R . .
H23B H -0.0510 0.6573 0.1700 0.034 Uiso 1 1 calc R . .
C24 C -0.02312(15) 0.6807(3) 0.13137(13) 0.0216(10) Uani 1 1 d . . .
C25 C -0.04235(15) 0.7947(3) 0.04525(13) 0.0210(10) Uani 1 1 d . . .
C26 C 0.01434(15) 0.8522(4) 0.03159(14) 0.0240(10) Uani 1 1 d . . .
C27 C 0.02960(15) 0.8916(3) 0.00152(15) 0.0228(10) Uani 1 1 d . . .
C28 C 0.06853(18) 0.8995(4) 0.01099(19) 0.0374(14) Uani 1 1 d . . .
H28 H 0.0845 0.8779 0.0355 0.045 Uiso 1 1 calc R . .
C29 C 0.08462(19) 0.9372(5) -0.0135(2) 0.0452(16) Uani 1 1 d . . .
H29 H 0.1115 0.9429 -0.0062 0.054 Uiso 1 1 calc R . .
C30 C 0.0616(2) 0.9672(4) -0.0491(2) 0.0410(15) Uani 1 1 d . . .
H30 H 0.0728 0.9953 -0.0661 0.049 Uiso 1 1 calc R . .
C31 C 0.0219(2) 0.9574(4) -0.06110(18) 0.0412(15) Uani 1 1 d . . .
H31 H 0.0062 0.9758 -0.0862 0.049 Uiso 1 1 calc R . .
C32 C 0.00642(16) 0.9201(4) -0.03510(16) 0.0282(11) Uani 1 1 d . . .
H32 H -0.0204 0.9138 -0.0422 0.034 Uiso 1 1 calc R . .
C33 C 0.08248(18) 0.5325(4) 0.01309(18) 0.0397(15) Uani 1 1 d . . .
H33 H 0.1067 0.5234 0.0321 0.048 Uiso 1 1 calc R . .
C34 C 0.0744(2) 0.4908(5) -0.0231(2) 0.0501(18) Uani 1 1 d . . .
H34 H 0.0930 0.4537 -0.0288 0.060 Uiso 1 1 calc R . .
C35 C 0.0387(2) 0.5041(5) -0.05087(18) 0.0439(16) Uani 1 1 d . . .
H35 H 0.0328 0.4758 -0.0755 0.053 Uiso 1 1 calc R . .
C36 C 0.0119(2) 0.5579(5) -0.04268(19) 0.0443(16) Uani 1 1 d . . .
H36 H -0.0125 0.5664 -0.0615 0.053 Uiso 1 1 calc R . .
C37 C 0.02067(17) 0.5999(4) -0.00668(16) 0.0330(13) Uani 1 1 d . . .
H37 H 0.0024 0.6384 -0.0012 0.040 Uiso 1 1 calc R . .
C38 C 0.05605(16) 0.5860(4) 0.02143(14) 0.0297(12) Uani 1 1 d . . .
C39 C 0.06146(17) 0.6288(4) 0.05989(15) 0.0299(12) Uani 1 1 d . . .
C40 C 0.11091(15) 0.6976(4) 0.11787(14) 0.0251(11) Uani 1 1 d . . .
C41 C 0.08340(14) 0.8456(4) 0.17595(13) 0.0217(10) Uani 1 1 d . . .
C42 C 0.10198(14) 0.8950(4) 0.21413(15) 0.0242(11) Uani 1 1 d . . .
H42A H 0.0848 0.9438 0.2181 0.029 Uiso 1 1 calc R . .
H42B H 0.1077 0.8493 0.2356 0.029 Uiso 1 1 calc R . .
C43 C 0.15813(17) 0.9843(4) 0.24472(15) 0.0326(13) Uani 1 1 d . . .
C44 C 0.1880(2) 1.0347(6) 0.2408(2) 0.061(2) Uani 1 1 d . . .
H44 H 0.1915 1.0353 0.2165 0.074 Uiso 1 1 calc R . .
C45 C 0.2123(2) 1.0829(6) 0.2699(2) 0.064(2) Uani 1 1 d . . .
H45 H 0.2322 1.1185 0.2660 0.077 Uiso 1 1 calc R . .
C46 C 0.20817(18) 1.0804(5) 0.30514(19) 0.0428(16) Uani 1 1 d . . .
C47 C 0.17861(18) 1.0298(4) 0.31113(17) 0.0393(14) Uani 1 1 d . . .
H47 H 0.1761 1.0279 0.3359 0.047 Uiso 1 1 calc R . .
C48 C 0.15314(16) 0.9823(4) 0.28043(16) 0.0333(13) Uani 1 1 d . . .
H48 H 0.1325 0.9488 0.2837 0.040 Uiso 1 1 calc R . .
C49 C 0.05793(18) 0.3454(4) 0.12745(18) 0.0402(15) Uani 1 1 d . . .
C50 C 0.03720(17) 0.3936(4) 0.14531(19) 0.0398(15) Uani 1 1 d . . .
H50 H 0.0120 0.3740 0.1419 0.048 Uiso 1 1 calc R . .
C51 C 0.05185(16) 0.4694(4) 0.16791(17) 0.0347(13) Uani 1 1 d . . .
H51 H 0.0372 0.5019 0.1806 0.042 Uiso 1 1 calc R . .
C52 C 0.08889(15) 0.4988(4) 0.17220(15) 0.0284(12) Uani 1 1 d . . .
C53 C 0.10940(18) 0.4541(5) 0.15283(18) 0.0403(14) Uani 1 1 d . . .
H53 H 0.1341 0.4756 0.1553 0.048 Uiso 1 1 calc R . .
C54 C 0.0941(2) 0.3771(5) 0.12961(19) 0.0444(16) Uani 1 1 d . . .
H54 H 0.1078 0.3466 0.1155 0.053 Uiso 1 1 calc R . .
C55 C 0.09019(15) 0.6076(4) 0.22218(15) 0.0265(11) Uani 1 1 d . . .
H55A H 0.0789 0.5558 0.2327 0.032 Uiso 1 1 calc R . .
H55B H 0.0696 0.6515 0.2083 0.032 Uiso 1 1 calc R . .
C56 C 0.11928(14) 0.6580(4) 0.25433(14) 0.0240(10) Uani 1 1 d . . .
C57 C 0.20649(15) 0.7656(4) 0.27855(16) 0.0267(11) Uani 1 1 d . . .
C58 C 0.23637(15) 0.7940(4) 0.34804(15) 0.0250(11) Uani 1 1 d . . .
C59 C 0.29446(16) 0.8985(4) 0.37547(15) 0.0301(12) Uani 1 1 d . . .
H59 H 0.2883 0.9321 0.3519 0.036 Uiso 1 1 calc R . .
C60 C 0.32566(18) 0.9235(4) 0.40619(17) 0.0371(14) Uani 1 1 d . . .
H60 H 0.3405 0.9761 0.4041 0.045 Uiso 1 1 calc R . .
C61 C 0.33556(18) 0.8736(5) 0.43978(15) 0.0373(14) Uani 1 1 d . . .
H61 H 0.3576 0.8905 0.4607 0.045 Uiso 1 1 calc R . .
C62 C 0.31386(17) 0.7994(5) 0.44334(16) 0.0358(13) Uani 1 1 d . . .
H62 H 0.3212 0.7646 0.4667 0.043 Uiso 1 1 calc R . .
C63 C 0.28157(15) 0.7742(4) 0.41370(15) 0.0270(11) Uani 1 1 d . . .
H63 H 0.2661 0.7239 0.4167 0.032 Uiso 1 1 calc R . .
C64 C 0.27187(15) 0.8242(4) 0.37881(15) 0.0278(11) Uani 1 1 d . . .
Cl2 Cl 0.05279(7) 1.22557(14) 0.21440(6) 0.0678(6) Uani 1 1 d . . .
Cl3 Cl -0.14548(8) 0.24412(15) 0.16948(9) 0.0855(8) Uani 1 1 d . . .
Cl4 Cl 0.24086(6) 1.1391(2) 0.34440(7) 0.0821(8) Uani 1 1 d . . .
Cl12 Cl 0.03864(6) 0.24644(13) 0.09955(6) 0.0596(5) Uani 1 1 d . . .


_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 1.963(4) . ?
Cu1 N2 1.975(4) . ?
Cu1 S2 2.2473(15) . ?
Cu1 S1 2.2485(15) . ?
Cu2 N3 1.939(4) . ?
Cu2 N4 1.992(4) . ?
Cu2 O2 2.005(4) . ?
Cu2 O1 2.025(4) . ?
Cu2 O3 2.232(4) . ?
Cu2 O4 2.252(4) . ?
Cu3 N5 1.956(4) . ?
Cu3 N6 1.972(4) . ?
Cu3 S3 2.2513(14) . ?
Cu3 S4 2.2665(15) . ?
Cu4 N7 1.940(5) . ?
Cu4 N12 1.978(4) 2 ?
Cu4 O6 1.981(4) . ?
Cu4 O5 1.995(4) . ?
Cu4 O8 2.245(4) 2 ?
Cu4 O7 2.320(4) 2 ?
S1 C8 1.745(5) . ?
S2 C25 1.721(5) . ?
S3 C40 1.733(5) . ?
S4 C57 1.734(6) . ?
O1 C24 1.290(6) . ?
O2 C26 1.245(6) . ?
O3 C39 1.219(7) . ?
O4 C41 1.272(6) . ?
O5 C56 1.298(6) . ?
O6 C58 1.251(7) . ?
O7 C7 1.222(7) . ?
O7 Cu4 2.320(4) 2 ?
O8 C9 1.249(6) . ?
O8 Cu4 2.245(4) 2 ?
O9 C11 1.371(7) . ?
O9 C10 1.415(6) . ?
O10 C20 1.357(7) . ?
O10 C23 1.446(6) . ?
O11 C43 1.367(6) . ?
O11 C42 1.413(6) . ?
O12 C52 1.388(6) . ?
O12 C55 1.410(6) . ?
N1 C9 1.337(7) . ?
N1 N12 1.443(6) . ?
N2 C24 1.315(6) . ?
N2 N3 1.416(6) . ?
N3 C25 1.307(6) . ?
N4 C40 1.307(7) . ?
N4 N5 1.411(5) . ?
N5 C41 1.322(7) . ?
N6 C56 1.313(7) . ?
N6 N7 1.404(6) . ?
N7 C57 1.319(7) . ?
N8 C58 1.351(7) . ?
N8 C57 1.390(6) . ?
N9 C39 1.385(7) . ?
N9 C40 1.414(6) . ?
N10 C26 1.346(7) . ?
N10 C25 1.417(6) . ?
N11 C7 1.391(7) . ?
N11 C8 1.394(6) . ?
N12 C8 1.303(7) . ?
N12 Cu4 1.978(4) 2 ?
C1 C6 1.355(10) . ?
C1 C2 1.398(11) . ?
C2 C3 1.433(12) . ?
C3 C4 1.340(12) . ?
C4 C5 1.373(10) . ?
C5 C6 1.358(9) . ?
C6 C7 1.504(8) . ?
C9 C10 1.511(7) . ?
C11 C12 1.389(9) . ?
C11 C16 1.400(8) . ?
C12 C13 1.395(8) . ?
C13 C14 1.405(10) . ?
C14 C15 1.325(11) . ?
C14 Cl2 1.772(8) . ?
C15 C16 1.399(10) . ?
C17 C22 1.339(11) . ?
C17 C18 1.394(12) . ?
C17 Cl3 1.755(7) . ?
C18 C19 1.367(10) . ?
C19 C20 1.395(9) . ?
C20 C21 1.407(9) . ?
C21 C22 1.363(8) . ?
C23 C24 1.495(7) . ?
C26 C27 1.514(7) . ?
C27 C28 1.382(8) . ?
C27 C32 1.395(8) . ?
C28 C29 1.354(9) . ?
C29 C30 1.371(10) . ?
C30 C31 1.407(10) . ?
C31 C32 1.381(8) . ?
C33 C38 1.362(8) . ?
C33 C34 1.397(9) . ?
C34 C35 1.393(10) . ?
C35 C36 1.371(10) . ?
C36 C37 1.389(8) . ?
C37 C38 1.391(8) . ?
C38 C39 1.492(7) . ?
C41 C42 1.515(6) . ?
C43 C44 1.374(9) . ?
C43 C48 1.390(8) . ?
C44 C45 1.337(10) . ?
C45 C46 1.359(10) . ?
C46 C47 1.398(9) . ?
C46 Cl4 1.758(6) . ?
C47 C48 1.383(7) . ?
C49 C50 1.360(9) . ?
C49 C54 1.400(10) . ?
C49 Cl12 1.749(6) . ?
C50 C51 1.360(8) . ?
C51 C52 1.404(8) . ?
C52 C53 1.369(9) . ?
C53 C54 1.389(8) . ?
C55 C56 1.494(6) . ?
C58 C64 1.488(7) . ?
C59 C60 1.370(7) . ?
C59 C64 1.384(8) . ?
C60 C61 1.365(8) . ?
C61 C62 1.364(9) . ?
C62 C63 1.374(7) . ?
C63 C64 1.405(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 101.72(17) . . ?
N1 Cu1 S2 149.65(14) . . ?
N2 Cu1 S2 85.24(13) . . ?
N1 Cu1 S1 85.74(13) . . ?
N2 Cu1 S1 156.40(13) . . ?
S2 Cu1 S1 99.66(6) . . ?
N3 Cu2 N4 172.73(17) . . ?
N3 Cu2 O2 86.79(17) . . ?
N4 Cu2 O2 93.60(17) . . ?
N3 Cu2 O1 81.32(16) . . ?
N4 Cu2 O1 98.21(16) . . ?
O2 Cu2 O1 168.12(15) . . ?
N3 Cu2 O3 90.41(16) . . ?
N4 Cu2 O3 82.38(15) . . ?
O2 Cu2 O3 85.44(16) . . ?
O1 Cu2 O3 94.76(16) . . ?
N3 Cu2 O4 111.41(16) . . ?
N4 Cu2 O4 75.79(15) . . ?
O2 Cu2 O4 96.20(15) . . ?
O1 Cu2 O4 88.04(15) . . ?
O3 Cu2 O4 158.17(14) . . ?
N5 Cu3 N6 100.01(17) . . ?
N5 Cu3 S3 86.29(13) . . ?
N6 Cu3 S3 149.52(14) . . ?
N5 Cu3 S4 148.70(14) . . ?
N6 Cu3 S4 85.69(12) . . ?
S3 Cu3 S4 104.35(6) . . ?
N7 Cu4 N12 176.97(18) . 2 ?
N7 Cu4 O6 87.93(17) . . ?
N12 Cu4 O6 89.08(17) 2 . ?
N7 Cu4 O5 81.71(16) . . ?
N12 Cu4 O5 101.23(16) 2 . ?
O6 Cu4 O5 168.85(15) . . ?
N7 Cu4 O8 105.00(17) . 2 ?
N12 Cu4 O8 75.96(16) 2 2 ?
O6 Cu4 O8 98.59(17) . 2 ?
O5 Cu4 O8 88.13(16) . 2 ?
N7 Cu4 O7 98.32(17) . 2 ?
N12 Cu4 O7 81.06(16) 2 2 ?
O6 Cu4 O7 88.14(16) . 2 ?
O5 Cu4 O7 89.28(16) . 2 ?
O8 Cu4 O7 155.89(14) 2 2 ?
C8 S1 Cu1 93.98(17) . . ?
C25 S2 Cu1 95.83(17) . . ?
C40 S3 Cu3 93.19(18) . . ?
C57 S4 Cu3 94.59(18) . . ?
C24 O1 Cu2 109.0(3) . . ?
C26 O2 Cu2 128.5(3) . . ?
C39 O3 Cu2 121.2(3) . . ?
C41 O4 Cu2 105.7(3) . . ?
C56 O5 Cu4 109.0(3) . . ?
C58 O6 Cu4 128.7(3) . . ?
C7 O7 Cu4 116.8(4) . 2 ?
C9 O8 Cu4 107.5(3) . 2 ?
C11 O9 C10 117.1(4) . . ?
C20 O10 C23 117.8(4) . . ?
C43 O11 C42 118.2(4) . . ?
C52 O12 C55 117.6(4) . . ?
C9 N1 N12 110.9(4) . . ?
C9 N1 Cu1 130.9(4) . . ?
N12 N1 Cu1 117.6(3) . . ?
C24 N2 N3 111.9(4) . . ?
C24 N2 Cu1 129.1(4) . . ?
N3 N2 Cu1 118.7(3) . . ?
C25 N3 N2 114.3(4) . . ?
C25 N3 Cu2 131.1(4) . . ?
N2 N3 Cu2 113.2(3) . . ?
C40 N4 N5 114.0(4) . . ?
C40 N4 Cu2 130.7(3) . . ?
N5 N4 Cu2 115.1(3) . . ?
C41 N5 N4 112.3(4) . . ?
C41 N5 Cu3 130.1(3) . . ?
N4 N5 Cu3 117.1(3) . . ?
C56 N6 N7 111.5(4) . . ?
C56 N6 Cu3 130.6(3) . . ?
N7 N6 Cu3 117.7(3) . . ?
C57 N7 N6 115.6(4) . . ?
C57 N7 Cu4 131.1(4) . . ?
N6 N7 Cu4 113.2(3) . . ?
C58 N8 C57 127.3(5) . . ?
C39 N9 C40 126.9(5) . . ?
C26 N10 C25 127.4(4) . . ?
C7 N11 C8 127.6(5) . . ?
C8 N12 N1 112.9(4) . . ?
C8 N12 Cu4 129.0(4) . 2 ?
N1 N12 Cu4 116.8(3) . 2 ?
C6 C1 C2 121.3(7) . . ?
C1 C2 C3 117.8(8) . . ?
C4 C3 C2 119.7(7) . . ?
C3 C4 C5 119.9(8) . . ?
C6 C5 C4 122.5(8) . . ?
C1 C6 C5 118.7(6) . . ?
C1 C6 C7 123.3(6) . . ?
C5 C6 C7 117.9(6) . . ?
O7 C7 N11 122.5(5) . . ?
O7 C7 C6 122.0(5) . . ?
N11 C7 C6 115.5(5) . . ?
N12 C8 N11 120.6(5) . . ?
N12 C8 S1 125.2(4) . . ?
N11 C8 S1 114.1(4) . . ?
O8 C9 N1 126.0(5) . . ?
O8 C9 C10 119.4(5) . . ?
N1 C9 C10 114.6(4) . . ?
O9 C10 C9 107.1(4) . . ?
O9 C11 C12 124.9(5) . . ?
O9 C11 C16 114.6(5) . . ?
C12 C11 C16 120.5(6) . . ?
C11 C12 C13 120.4(6) . . ?
C12 C13 C14 117.5(6) . . ?
C15 C14 C13 122.2(7) . . ?
C15 C14 Cl2 121.6(6) . . ?
C13 C14 Cl2 116.1(6) . . ?
C14 C15 C16 121.6(6) . . ?
C15 C16 C11 117.7(6) . . ?
C22 C17 C18 120.4(7) . . ?
C22 C17 Cl3 121.9(7) . . ?
C18 C17 Cl3 117.7(7) . . ?
C19 C18 C17 119.9(8) . . ?
C18 C19 C20 120.5(8) . . ?
O10 C20 C19 126.5(6) . . ?
O10 C20 C21 116.0(5) . . ?
C19 C20 C21 117.5(6) . . ?
C22 C21 C20 121.0(7) . . ?
C17 C22 C21 120.7(7) . . ?
O10 C23 C24 107.9(4) . . ?
O1 C24 N2 124.1(5) . . ?
O1 C24 C23 116.5(4) . . ?
N2 C24 C23 119.4(4) . . ?
N3 C25 N10 119.4(5) . . ?
N3 C25 S2 124.4(4) . . ?
N10 C25 S2 116.1(3) . . ?
O2 C26 N10 123.7(5) . . ?
O2 C26 C27 117.2(5) . . ?
N10 C26 C27 119.1(5) . . ?
C28 C27 C32 118.5(5) . . ?
C28 C27 C26 118.1(5) . . ?
C32 C27 C26 123.4(5) . . ?
C29 C28 C27 122.1(6) . . ?
C28 C29 C30 119.0(6) . . ?
C29 C30 C31 121.6(6) . . ?
C32 C31 C30 117.8(6) . . ?
C31 C32 C27 120.9(6) . . ?
C38 C33 C34 120.8(6) . . ?
C35 C34 C33 119.2(6) . . ?
C36 C35 C34 120.2(6) . . ?
C35 C36 C37 119.8(6) . . ?
C36 C37 C38 120.5(6) . . ?
C33 C38 C37 119.4(5) . . ?
C33 C38 C39 124.5(5) . . ?
C37 C38 C39 116.0(5) . . ?
O3 C39 N9 123.0(5) . . ?
O3 C39 C38 121.3(5) . . ?
N9 C39 C38 115.7(5) . . ?
N4 C40 N9 120.4(4) . . ?
N4 C40 S3 125.3(4) . . ?
N9 C40 S3 114.3(4) . . ?
O4 C41 N5 125.6(4) . . ?
O4 C41 C42 119.9(5) . . ?
N5 C41 C42 114.5(4) . . ?
O11 C42 C41 107.4(4) . . ?
O11 C43 C44 116.8(5) . . ?
O11 C43 C48 124.4(5) . . ?
C44 C43 C48 118.8(5) . . ?
C45 C44 C43 122.7(7) . . ?
C44 C45 C46 119.1(7) . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 Cl4 120.1(5) . . ?
C47 C46 Cl4 118.8(5) . . ?
C48 C47 C46 119.0(6) . . ?
C47 C48 C43 119.3(6) . . ?
C50 C49 C54 120.4(5) . . ?
C50 C49 Cl12 120.1(5) . . ?
C54 C49 Cl12 119.4(5) . . ?
C51 C50 C49 121.3(6) . . ?
C50 C51 C52 119.0(6) . . ?
C53 C52 O12 115.8(5) . . ?
C53 C52 C51 120.5(5) . . ?
O12 C52 C51 123.6(5) . . ?
C52 C53 C54 120.0(6) . . ?
C53 C54 C49 118.6(6) . . ?
O12 C55 C56 109.3(4) . . ?
O5 C56 N6 124.4(4) . . ?
O5 C56 C55 116.1(4) . . ?
N6 C56 C55 119.4(4) . . ?
N7 C57 N8 119.8(5) . . ?
N7 C57 S4 123.6(4) . . ?
N8 C57 S4 116.4(4) . . ?
O6 C58 N8 124.8(5) . . ?
O6 C58 C64 117.2(5) . . ?
N8 C58 C64 118.0(5) . . ?
C60 C59 C64 120.0(5) . . ?
C61 C60 C59 120.5(6) . . ?
C62 C61 C60 120.1(5) . . ?
C61 C62 C63 121.1(6) . . ?
C62 C63 C64 118.7(5) . . ?
C59 C64 C63 119.4(5) . . ?
C59 C64 C58 124.5(5) . . ?
C63 C64 C58 116.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.150
