# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1-ClO4

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C108 H108 Cl2 Cu2 N20 O12 S'
_chemical_formula_moiety         'C108 H108 Cl2 Cu2 N20 O12 S'
_chemical_formula_weight         2108.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.3355(11)
_cell_length_b                   14.6602(11)
_cell_length_c                   15.0833(10)
_cell_angle_alpha                67.191(5)
_cell_angle_beta                 75.636(6)
_cell_angle_gamma                89.943(7)
_cell_volume                     2618.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6497
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100.00
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_T_max  0.936

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            18689
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9052
_reflns_number_gt                7578
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.1943
_refine_ls_number_restraints     363
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9049
_refine_ls_number_parameters     766
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[?²(Fo²)+(0.0167P)²+14.5861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.47585(4) 0.25480(4) 1.06943(4) 0.02334(17) Uani 1.0 2 d . . .
Cl1A Cl 0.0865(3) 0.25561(14) 0.6490(3) 0.0412(7) Uani 0.7000 2 d . . .
Cl2B Cl 0.0810(7) 0.2530(3) 0.6575(6) 0.0513(16) Uani 0.3000 2 d . . .
S1A S 0.5422(3) 0.5050(3) 0.9599(3) 0.0289(7) Uani 0.3750 2 d . . .
S2B S 0.5352(8) 0.4986(6) 1.0200(8) 0.0316(13) Uani 0.1250 2 d . . .
O1A O 0.4743(6) 0.4129(5) 1.0286(6) 0.0344(17) Uani 0.3750 2 d . . .
O2A O 0.5039(7) 0.5885(5) 0.9851(7) 0.0355(18) Uani 0.3750 2 d . . .
O3A O 0.5411(7) 0.5252(6) 0.8566(4) 0.053(3) Uani 0.3750 2 d . . .
O4A O 0.6492(4) 0.4934(6) 0.9692(6) 0.035(2) Uani 0.3750 2 d . . .
O5B O 0.4964(17) 0.4149(7) 1.0024(16) 0.033(2) Uani 0.1250 2 d . . .
O6B O 0.4963(18) 0.5905(7) 0.9615(18) 0.032(2) Uani 0.1250 2 d . . .
O7B O 0.4985(17) 0.4786(19) 1.1269(9) 0.026(4) Uani 0.1250 2 d . . .
O8B O 0.6499(8) 0.5106(18) 0.9891(17) 0.034(4) Uani 0.1250 2 d . . .
O9A O 0.1909(3) 0.2962(4) 0.5969(4) 0.072(2) Uani 0.7000 2 d . . .
O10A O 0.0617(5) 0.2619(5) 0.7432(3) 0.0716(18) Uani 0.7000 2 d . . .
O11A O 0.0745(5) 0.1547(2) 0.6626(5) 0.083(2) Uani 0.7000 2 d . . .
O12A O 0.0191(5) 0.3099(4) 0.5931(5) 0.0638(18) Uani 0.7000 2 d . . .
O13B O 0.0791(10) 0.3226(7) 0.7014(9) 0.046(3) Uani 0.3000 2 d . . .
O14B O 0.0286(10) 0.1606(5) 0.7307(10) 0.074(3) Uani 0.3000 2 d . . .
O15B O 0.1854(8) 0.2405(9) 0.6179(11) 0.072(4) Uani 0.3000 2 d . . .
O16B O 0.0309(13) 0.2880(9) 0.5799(9) 0.062(3) Uani 0.3000 2 d . . .
N1 N 0.3723(3) 0.2225(3) 1.2014(3) 0.0268(9) Uani 1.0 2 d . . .
N2 N 0.2340(4) 0.2451(4) 1.3060(3) 0.0304(10) Uani 1.0 2 d . . .
N3 N 0.4223(3) 0.7465(3) 1.0531(3) 0.0266(9) Uani 1.0 2 d . . .
N4 N 0.2749(4) 0.6996(4) 1.1731(4) 0.0312(10) Uani 1.0 2 d . . .
N5 N 0.3594(3) 0.2518(3) 1.0082(3) 0.0262(9) Uani 1.0 2 d . . .
N6 N 0.2875(4) 0.2965(4) 0.8819(4) 0.0358(11) Uani 1.0 2 d . . .
N7 N 0.4086(3) 0.7610(3) 0.8644(3) 0.0265(9) Uani 1.0 2 d . . .
N8 N 0.3312(4) 0.7449(4) 0.7555(3) 0.0285(10) Uani 1.0 2 d . . .
N9 N -0.1935(9) 0.2830(5) 0.4765(7) 0.130(4) Uani 1.0 2 d . . .
N10 N 0.0109(5) -0.0666(4) 0.6341(5) 0.0594(15) Uani 1.0 2 d . . .
C1 C 0.2935(4) 0.2764(4) 1.2111(4) 0.0307(12) Uani 1.0 2 d . . .
C2 C 0.2776(4) 0.1648(4) 1.3634(4) 0.0290(11) Uani 1.0 2 d . . .
C3 C 0.3641(4) 0.1521(4) 1.2967(4) 0.0264(11) Uani 1.0 2 d . . .
C4 C 0.4264(5) 0.0766(4) 1.3316(4) 0.0316(12) Uani 1.0 2 d . . .
C5 C 0.3990(5) 0.0187(4) 1.4320(5) 0.0416(14) Uani 1.0 2 d . . .
C6 C 0.3133(6) 0.0330(5) 1.4978(5) 0.0486(16) Uani 1.0 2 d . . .
C7 C 0.2500(5) 0.1072(5) 1.4650(4) 0.0407(14) Uani 1.0 2 d . . .
C8 C 0.1354(4) 0.2824(5) 1.3415(5) 0.0392(13) Uani 1.0 2 d . . .
C9 C 0.1245(4) 0.3836(4) 1.2684(4) 0.0329(12) Uani 1.0 2 d . . .
C10 C 0.1598(4) 0.4698(5) 1.2767(4) 0.0348(13) Uani 1.0 2 d . . .
C11 C 0.1401(4) 0.5631(4) 1.2147(5) 0.0350(13) Uani 1.0 2 d . . .
C12 C 0.0943(4) 0.5726(5) 1.1380(5) 0.0394(14) Uani 1.0 2 d . . .
C13 C 0.0658(4) 0.4877(5) 1.1277(5) 0.0409(14) Uani 1.0 2 d . . .
C14 C 0.0777(4) 0.3925(5) 1.1927(5) 0.0392(14) Uani 1.0 2 d . . .
C15 C 0.2208(6) 0.4595(6) 1.3516(5) 0.0544(17) Uani 1.0 2 d . . .
C16 C 0.0748(6) 0.6728(5) 1.0677(6) 0.0567(18) Uani 1.0 2 d . . .
C17 C 0.0426(6) 0.3038(5) 1.1763(6) 0.0576(18) Uani 1.0 2 d . . .
C18 C 0.1676(5) 0.6540(5) 1.2305(5) 0.0423(14) Uani 1.0 2 d . . .
C19 C 0.3342(4) 0.6877(4) 1.0928(4) 0.0295(11) Uani 1.0 2 d . . .
C20 C 0.3285(4) 0.7720(4) 1.1869(4) 0.0307(12) Uani 1.0 2 d . . .
C21 C 0.4210(4) 0.8017(4) 1.1113(4) 0.0283(11) Uani 1.0 2 d . . .
C22 C 0.4933(5) 0.8739(4) 1.1044(5) 0.0368(13) Uani 1.0 2 d . . .
C23 C 0.4695(5) 0.9117(5) 1.1770(5) 0.0485(16) Uani 1.0 2 d . . .
C24 C 0.3770(6) 0.8791(5) 1.2539(5) 0.0496(16) Uani 1.0 2 d . . .
C25 C 0.3038(5) 0.8106(5) 1.2599(5) 0.0401(14) Uani 1.0 2 d . . .
C26 C 0.3629(5) 0.3175(4) 0.9175(4) 0.0336(12) Uani 1.0 2 d . . .
C27 C 0.2287(4) 0.2104(4) 0.9548(4) 0.0312(12) Uani 1.0 2 d . . .
C28 C 0.2750(4) 0.1822(4) 1.0337(4) 0.0280(11) Uani 1.0 2 d . . .
C29 C 0.2352(5) 0.0962(5) 1.1190(4) 0.0389(13) Uani 1.0 2 d . . .
C30 C 0.1482(5) 0.0419(5) 1.1224(5) 0.0501(17) Uani 1.0 2 d . . .
C31 C 0.1024(5) 0.0719(5) 1.0437(5) 0.0470(16) Uani 1.0 2 d . . .
C32 C 0.1415(4) 0.1555(5) 0.9578(5) 0.0384(13) Uani 1.0 2 d . . .
C33 C 0.2742(6) 0.3469(5) 0.7811(5) 0.0568(19) Uani 1.0 2 d . . .
C34 C 0.3401(5) 0.4470(4) 0.7233(5) 0.0406(14) Uani 1.0 2 d . . .
C35 C 0.3019(5) 0.5325(5) 0.7327(4) 0.0367(13) Uani 1.0 2 d . . .
C36 C 0.3590(5) 0.6251(4) 0.6736(4) 0.0330(12) Uani 1.0 2 d . . .
C37 C 0.4574(5) 0.6318(5) 0.6098(4) 0.0366(13) Uani 1.0 2 d . . .
C38 C 0.4959(6) 0.5455(5) 0.6063(4) 0.0443(15) Uani 1.0 2 d . . .
C39 C 0.4392(6) 0.4532(5) 0.6606(5) 0.0476(16) Uani 1.0 2 d . . .
C40 C 0.2009(5) 0.5252(6) 0.8071(6) 0.066(2) Uani 1.0 2 d . . .
C41 C 0.5217(6) 0.7313(5) 0.5453(5) 0.0547(18) Uani 1.0 2 d . . .
C42 C 0.4868(8) 0.3613(6) 0.6540(5) 0.078(3) Uani 1.0 2 d . . .
C43 C 0.3134(5) 0.7181(5) 0.6753(5) 0.0387(13) Uani 1.0 2 d . . .
C44 C 0.4052(4) 0.7147(4) 0.8045(4) 0.0302(11) Uani 1.0 2 d . . .
C45 C 0.2827(4) 0.8158(4) 0.7848(4) 0.0277(11) Uani 1.0 2 d . . .
C46 C 0.3318(4) 0.8259(4) 0.8531(4) 0.0272(11) Uani 1.0 2 d . . .
C47 C 0.3008(4) 0.8935(4) 0.8960(4) 0.0342(12) Uani 1.0 2 d . . .
C48 C 0.2217(5) 0.9492(5) 0.8674(5) 0.0449(15) Uani 1.0 2 d . . .
C49 C 0.1731(5) 0.9374(5) 0.7999(5) 0.0441(15) Uani 1.0 2 d . . .
C50 C 0.2022(4) 0.8711(4) 0.7575(4) 0.0355(13) Uani 1.0 2 d . . .
C51 C -0.1532(8) 0.3613(5) 0.4539(6) 0.079(3) Uani 1.0 2 d . . .
C52 C -0.1064(7) 0.4626(5) 0.4249(7) 0.079(3) Uani 1.0 2 d . . .
C53 C -0.0428(5) -0.0041(4) 0.6160(5) 0.0448(15) Uani 1.0 2 d . . .
C54 C -0.1101(5) 0.0764(5) 0.5918(6) 0.0579(18) Uani 1.0 2 d . . .
H1 H 0.2804 0.3312 1.1570 0.0368 Uiso 1.0 2 calc R . .
H4 H 0.4851 0.0659 1.2876 0.0379 Uiso 1.0 2 calc R . .
H5 H 0.4401 -0.0330 1.4575 0.0499 Uiso 1.0 2 calc R . .
H6 H 0.2977 -0.0091 1.5669 0.0583 Uiso 1.0 2 calc R . .
H7 H 0.1916 0.1177 1.5095 0.0489 Uiso 1.0 2 calc R . .
H8A H 0.1331 0.2857 1.4063 0.0470 Uiso 1.0 2 calc R . .
H8B H 0.0760 0.2354 1.3523 0.0470 Uiso 1.0 2 calc R . .
H13 H 0.0368 0.4941 1.0743 0.0491 Uiso 1.0 2 calc R . .
H15A H 0.1848 0.4878 1.3984 0.0653 Uiso 1.0 2 calc R . .
H15B H 0.2905 0.4950 1.3165 0.0653 Uiso 1.0 2 calc R . .
H15C H 0.2265 0.3889 1.3884 0.0653 Uiso 1.0 2 calc R . .
H16A H -0.0000 0.6742 1.0737 0.0681 Uiso 1.0 2 calc R . .
H16B H 0.1120 0.6841 0.9990 0.0681 Uiso 1.0 2 calc R . .
H16C H 0.0997 0.7250 1.0848 0.0681 Uiso 1.0 2 calc R . .
H17A H 0.0816 0.3085 1.1102 0.0692 Uiso 1.0 2 calc R . .
H17B H -0.0319 0.3028 1.1806 0.0692 Uiso 1.0 2 calc R . .
H17C H 0.0554 0.2426 1.2276 0.0692 Uiso 1.0 2 calc R . .
H18A H 0.1182 0.7034 1.2101 0.0508 Uiso 1.0 2 calc R . .
H18B H 0.1604 0.6355 1.3025 0.0508 Uiso 1.0 2 calc R . .
H19 H 0.3148 0.6422 1.0677 0.0354 Uiso 1.0 2 calc R . .
H22 H 0.5562 0.8961 1.0522 0.0441 Uiso 1.0 2 calc R . .
H23 H 0.5172 0.9613 1.1747 0.0582 Uiso 1.0 2 calc R . .
H24 H 0.3648 0.9056 1.3036 0.0595 Uiso 1.0 2 calc R . .
H25 H 0.2399 0.7903 1.3107 0.0482 Uiso 1.0 2 calc R . .
H26 H 0.4137 0.3736 0.8813 0.0404 Uiso 1.0 2 calc R . .
H29 H 0.2663 0.0755 1.1729 0.0466 Uiso 1.0 2 calc R . .
H30 H 0.1193 -0.0171 1.1799 0.0601 Uiso 1.0 2 calc R . .
H31 H 0.0421 0.0334 1.0495 0.0563 Uiso 1.0 2 calc R . .
H32 H 0.1109 0.1748 0.9035 0.0460 Uiso 1.0 2 calc R . .
H33A H 0.2000 0.3571 0.7859 0.0682 Uiso 1.0 2 calc R . .
H33B H 0.2937 0.3038 0.7440 0.0682 Uiso 1.0 2 calc R . .
H38 H 0.5638 0.5497 0.5651 0.0531 Uiso 1.0 2 calc R . .
H40A H 0.2049 0.4817 0.8742 0.0788 Uiso 1.0 2 calc R . .
H40B H 0.1445 0.4977 0.7908 0.0788 Uiso 1.0 2 calc R . .
H40C H 0.1873 0.5917 0.8050 0.0788 Uiso 1.0 2 calc R . .
H41A H 0.5909 0.7205 0.5121 0.0657 Uiso 1.0 2 calc R . .
H41B H 0.5286 0.7667 0.5873 0.0657 Uiso 1.0 2 calc R . .
H41C H 0.4871 0.7712 0.4950 0.0657 Uiso 1.0 2 calc R . .
H42A H 0.4844 0.3127 0.7212 0.0938 Uiso 1.0 2 calc R . .
H42B H 0.5593 0.3798 0.6135 0.0938 Uiso 1.0 2 calc R . .
H42C H 0.4474 0.3319 0.6230 0.0938 Uiso 1.0 2 calc R . .
H43A H 0.3441 0.7738 0.6101 0.0465 Uiso 1.0 2 calc R . .
H43B H 0.2375 0.7091 0.6839 0.0465 Uiso 1.0 2 calc R . .
H44 H 0.4496 0.6659 0.7972 0.0362 Uiso 1.0 2 calc R . .
H47 H 0.3325 0.9011 0.9429 0.0411 Uiso 1.0 2 calc R . .
H48 H 0.1999 0.9969 0.8945 0.0538 Uiso 1.0 2 calc R . .
H49 H 0.1184 0.9764 0.7831 0.0530 Uiso 1.0 2 calc R . .
H50 H 0.1691 0.8630 0.7117 0.0426 Uiso 1.0 2 calc R . .
H52A H -0.0602 0.4865 0.3570 0.0951 Uiso 1.0 2 calc R . .
H52B H -0.0663 0.4625 0.4712 0.0951 Uiso 1.0 2 calc R . .
H52C H -0.1616 0.5066 0.4271 0.0951 Uiso 1.0 2 calc R . .
H54A H -0.1045 0.1035 0.5201 0.0695 Uiso 1.0 2 calc R . .
H54B H -0.0881 0.1291 0.6099 0.0695 Uiso 1.0 2 calc R . .
H54C H -0.1824 0.0502 0.6294 0.0695 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1A 2.156(6) yes . .
Cu1 O2A 2.110(7) yes . 2_667
Cu1 O5B 2.151(10) yes . .
Cu1 O6B 2.144(12) yes . 2_667
Cu1 N1 2.001(4) yes . .
Cu1 N3 2.010(5) yes . 2_667
Cu1 N5 2.003(5) yes . .
Cu1 N7 2.002(5) yes . 2_667
Cl1A O9A 1.417(5) yes . .
Cl1A O10A 1.415(7) yes . .
Cl1A O11A 1.415(5) yes . .
Cl1A O12A 1.416(7) yes . .
Cl2B O13B 1.414(16) yes . .
Cl2B O14B 1.414(9) yes . .
Cl2B O15B 1.414(14) yes . .
Cl2B O16B 1.414(18) yes . .
S1A S1A 1.393(5) yes . 2_667
S1A O1A 1.473(6) yes . .
S1A O1A 1.293(8) yes . 2_667
S1A O2A 1.473(10) yes . .
S1A O2A 1.345(7) yes . 2_667
S1A O3A 1.473(8) yes . .
S1A O4A 1.472(7) yes . .
S2B S2B 1.229(17) yes . 2_667
S2B O5B 1.47(3) yes . .
S2B O5B 1.280(16) yes . 2_667
S2B O6B 1.472(19) yes . .
S2B O6B 1.273(16) yes . 2_667
S2B O7B 1.472(18) yes . .
S2B O8B 1.472(14) yes . .
O1A O2A 0.318(11) yes . 2_667
O5B O6B 0.55(4) yes . 2_667
N1 C1 1.327(7) yes . .
N1 C3 1.384(6) yes . .
N2 C1 1.348(6) yes . .
N2 C2 1.390(7) yes . .
N2 C8 1.480(8) yes . .
N3 C19 1.316(6) yes . .
N3 C21 1.403(9) yes . .
N4 C18 1.477(7) yes . .
N4 C19 1.345(8) yes . .
N4 C20 1.389(9) yes . .
N5 C26 1.322(7) yes . .
N5 C28 1.393(7) yes . .
N6 C26 1.338(9) yes . .
N6 C27 1.384(6) yes . .
N6 C33 1.467(9) yes . .
N7 C44 1.332(9) yes . .
N7 C46 1.394(7) yes . .
N8 C43 1.479(10) yes . .
N8 C44 1.351(8) yes . .
N8 C45 1.380(8) yes . .
N9 C51 1.153(12) yes . .
N10 C53 1.153(8) yes . .
C2 C3 1.394(7) yes . .
C2 C7 1.385(7) yes . .
C3 C4 1.398(8) yes . .
C4 C5 1.369(7) yes . .
C5 C6 1.391(9) yes . .
C6 C7 1.389(9) yes . .
C8 C9 1.499(8) yes . .
C9 C10 1.411(10) yes . .
C9 C14 1.396(10) yes . .
C10 C11 1.394(8) yes . .
C10 C15 1.510(11) yes . .
C11 C12 1.398(10) yes . .
C11 C18 1.504(11) yes . .
C12 C13 1.378(11) yes . .
C12 C16 1.509(9) yes . .
C13 C14 1.396(8) yes . .
C14 C17 1.509(12) yes . .
C20 C21 1.389(7) yes . .
C20 C25 1.394(10) yes . .
C21 C22 1.388(9) yes . .
C22 C23 1.381(11) yes . .
C23 C24 1.399(9) yes . .
C24 C25 1.363(10) yes . .
C27 C28 1.398(9) yes . .
C27 C32 1.396(9) yes . .
C28 C29 1.389(7) yes . .
C29 C30 1.386(10) yes . .
C30 C31 1.390(11) yes . .
C31 C32 1.374(8) yes . .
C33 C34 1.522(8) yes . .
C34 C35 1.397(10) yes . .
C34 C39 1.401(9) yes . .
C35 C36 1.394(7) yes . .
C35 C40 1.497(9) yes . .
C36 C37 1.399(8) yes . .
C36 C43 1.499(9) yes . .
C37 C38 1.380(10) yes . .
C37 C41 1.516(8) yes . .
C38 C39 1.382(9) yes . .
C39 C42 1.516(12) yes . .
C45 C46 1.403(9) yes . .
C45 C50 1.392(8) yes . .
C46 C47 1.390(9) yes . .
C47 C48 1.384(9) yes . .
C48 C49 1.398(11) yes . .
C49 C50 1.364(11) yes . .
C51 C52 1.467(11) yes . .
C53 C54 1.468(9) yes . .
C1 H1 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C13 H13 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C38 H38 0.950 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1A Cu1 O2A 8.5(3) yes . . 2_667
O1A Cu1 N1 92.6(3) yes . . .
O1A Cu1 N3 100.4(3) yes . . 2_667
O1A Cu1 N5 91.1(3) yes . . .
O1A Cu1 N7 96.2(3) yes . . 2_667
O2A Cu1 N1 100.4(3) yes 2_667 . .
O2A Cu1 N3 92.6(3) yes 2_667 . 2_667
O2A Cu1 N5 94.3(3) yes 2_667 . .
O2A Cu1 N7 92.9(3) yes 2_667 . 2_667
O5B Cu1 O6B 14.8(10) yes . . 2_667
O5B Cu1 N1 103.8(6) yes . . .
O5B Cu1 N3 89.2(6) yes . . 2_667
O5B Cu1 N5 91.3(7) yes . . .
O5B Cu1 N7 95.9(7) yes . . 2_667
O6B Cu1 N1 94.5(7) yes 2_667 . .
O6B Cu1 N3 98.3(7) yes 2_667 . 2_667
O6B Cu1 N5 102.9(8) yes 2_667 . .
O6B Cu1 N7 84.4(8) yes 2_667 . 2_667
N1 Cu1 N3 166.97(18) yes . . 2_667
N1 Cu1 N5 89.82(18) yes . . .
N1 Cu1 N7 89.63(18) yes . . 2_667
N3 Cu1 N5 89.48(18) yes 2_667 . .
N3 Cu1 N7 89.41(18) yes 2_667 . 2_667
N5 Cu1 N7 172.71(18) yes . . 2_667
O9A Cl1A O10A 109.4(5) yes . . .
O9A Cl1A O11A 109.4(4) yes . . .
O9A Cl1A O12A 109.4(4) yes . . .
O10A Cl1A O11A 109.6(4) yes . . .
O10A Cl1A O12A 109.4(5) yes . . .
O11A Cl1A O12A 109.5(5) yes . . .
O13B Cl2B O14B 109.4(9) yes . . .
O13B Cl2B O15B 109.5(10) yes . . .
O13B Cl2B O16B 109.5(9) yes . . .
O14B Cl2B O15B 109.5(8) yes . . .
O14B Cl2B O16B 109.5(10) yes . . .
O15B Cl2B O16B 109.5(10) yes . . .
S1A S1A O1A 53.6(4) yes 2_667 . .
S1A S1A O1A 66.4(4) yes 2_667 . 2_667
S1A S1A O2A 55.9(4) yes 2_667 . .
S1A S1A O2A 65.1(5) yes 2_667 . 2_667
S1A S1A O3A 127.7(5) yes 2_667 . .
S1A S1A O4A 122.8(5) yes 2_667 . .
O1A S1A O1A 119.9(5) yes . . 2_667
O1A S1A O2A 109.4(5) yes . . .
O1A S1A O2A 11.9(5) yes . . 2_667
O1A S1A O3A 109.5(6) yes . . .
O1A S1A O4A 109.5(5) yes . . .
O1A S1A O2A 10.9(4) yes 2_667 . .
O1A S1A O2A 131.3(6) yes 2_667 . 2_667
O1A S1A O3A 106.2(6) yes 2_667 . .
O1A S1A O4A 101.7(6) yes 2_667 . .
O2A S1A O2A 121.0(6) yes . . 2_667
O2A S1A O3A 109.4(6) yes . . .
O2A S1A O4A 109.5(6) yes . . .
O2A S1A O3A 105.6(7) yes 2_667 . .
O2A S1A O4A 101.2(5) yes 2_667 . .
O3A S1A O4A 109.5(5) yes . . .
S2B S2B O5B 55.7(11) yes 2_667 . .
S2B S2B O5B 71.8(14) yes 2_667 . 2_667
S2B S2B O6B 55.4(11) yes 2_667 . .
S2B S2B O6B 72.1(14) yes 2_667 . 2_667
S2B S2B O7B 113.9(12) yes 2_667 . .
S2B S2B O8B 136.7(14) yes 2_667 . .
O5B S2B O5B 127.5(17) yes . . 2_667
O5B S2B O6B 109.5(15) yes . . .
O5B S2B O6B 21.7(15) yes . . 2_667
O5B S2B O7B 109.5(14) yes . . .
O5B S2B O8B 109.5(16) yes . . .
O5B S2B O6B 21.7(16) yes 2_667 . .
O5B S2B O6B 140.6(18) yes 2_667 . 2_667
O5B S2B O7B 90.2(16) yes 2_667 . .
O5B S2B O8B 108.4(14) yes 2_667 . .
O6B S2B O6B 127.4(18) yes . . 2_667
O6B S2B O7B 109.5(16) yes . . .
O6B S2B O8B 109.5(13) yes . . .
O6B S2B O7B 90.3(17) yes 2_667 . .
O6B S2B O8B 108.5(16) yes 2_667 . .
O7B S2B O8B 109.5(16) yes . . .
Cu1 O1A S1A 138.1(5) yes . . .
Cu1 O1A S1A 158.3(6) yes . . 2_667
Cu1 O1A O2A 77.5(17) yes . . 2_667
S1A O1A S1A 60.1(3) yes . . 2_667
S1A O1A O2A 60.6(16) yes . . 2_667
S1A O1A O2A 119(2) yes 2_667 . 2_667
Cu1 O2A S1A 141.7(5) yes 2_667 . .
Cu1 O2A S1A 158.5(6) yes 2_667 . 2_667
Cu1 O2A O1A 94.0(16) yes 2_667 . 2_667
S1A O2A S1A 59.0(4) yes . . 2_667
S1A O2A O1A 50.3(18) yes . . 2_667
S1A O2A O1A 107.5(18) yes 2_667 . 2_667
Cu1 O5B S2B 139.4(15) yes . . .
Cu1 O5B S2B 154.3(15) yes . . 2_667
Cu1 O5B O6B 81.8(14) yes . . 2_667
S2B O5B S2B 52.5(9) yes . . 2_667
S2B O5B O6B 58.5(19) yes . . 2_667
S2B O5B O6B 99(3) yes 2_667 . 2_667
Cu1 O6B S2B 135.0(18) yes 2_667 . .
Cu1 O6B S2B 170.8(18) yes 2_667 . 2_667
Cu1 O6B O5B 83.4(19) yes 2_667 . 2_667
S2B O6B S2B 52.6(8) yes . . 2_667
S2B O6B O5B 59(2) yes . . 2_667
S2B O6B O5B 99.9(18) yes 2_667 . 2_667
Cu1 N1 C1 121.4(3) yes . . .
Cu1 N1 C3 133.2(4) yes . . .
C1 N1 C3 105.4(4) yes . . .
C1 N2 C2 107.0(5) yes . . .
C1 N2 C8 126.8(5) yes . . .
C2 N2 C8 126.0(4) yes . . .
Cu1 N3 C19 120.3(5) yes 2_667 . .
Cu1 N3 C21 133.5(3) yes 2_667 . .
C19 N3 C21 106.2(5) yes . . .
C18 N4 C19 127.6(6) yes . . .
C18 N4 C20 124.8(6) yes . . .
C19 N4 C20 107.3(4) yes . . .
Cu1 N5 C26 120.4(4) yes . . .
Cu1 N5 C28 133.1(3) yes . . .
C26 N5 C28 105.5(5) yes . . .
C26 N6 C27 107.3(5) yes . . .
C26 N6 C33 127.6(5) yes . . .
C27 N6 C33 124.8(6) yes . . .
Cu1 N7 C44 120.5(4) yes 2_667 . .
Cu1 N7 C46 132.9(5) yes 2_667 . .
C44 N7 C46 105.7(5) yes . . .
C43 N8 C44 126.9(5) yes . . .
C43 N8 C45 125.2(5) yes . . .
C44 N8 C45 107.5(6) yes . . .
N1 C1 N2 112.7(5) yes . . .
N2 C2 C3 105.5(4) yes . . .
N2 C2 C7 131.1(5) yes . . .
C3 C2 C7 123.3(5) yes . . .
N1 C3 C2 109.5(5) yes . . .
N1 C3 C4 130.7(5) yes . . .
C2 C3 C4 119.8(5) yes . . .
C3 C4 C5 117.2(5) yes . . .
C4 C5 C6 122.4(6) yes . . .
C5 C6 C7 121.5(5) yes . . .
C2 C7 C6 115.7(6) yes . . .
N2 C8 C9 111.8(4) yes . . .
C8 C9 C10 120.3(6) yes . . .
C8 C9 C14 119.9(6) yes . . .
C10 C9 C14 119.8(5) yes . . .
C9 C10 C11 119.8(6) yes . . .
C9 C10 C15 119.1(6) yes . . .
C11 C10 C15 121.0(7) yes . . .
C10 C11 C12 120.4(7) yes . . .
C10 C11 C18 119.9(6) yes . . .
C12 C11 C18 119.7(5) yes . . .
C11 C12 C13 118.5(6) yes . . .
C11 C12 C16 121.7(7) yes . . .
C13 C12 C16 119.7(7) yes . . .
C12 C13 C14 122.6(7) yes . . .
C9 C14 C13 118.5(7) yes . . .
C9 C14 C17 122.7(6) yes . . .
C13 C14 C17 118.8(7) yes . . .
N4 C18 C11 112.0(6) yes . . .
N3 C19 N4 112.3(6) yes . . .
N4 C20 C21 106.1(6) yes . . .
N4 C20 C25 131.1(5) yes . . .
C21 C20 C25 122.8(6) yes . . .
N3 C21 C20 108.1(5) yes . . .
N3 C21 C22 131.3(5) yes . . .
C20 C21 C22 120.6(6) yes . . .
C21 C22 C23 116.8(5) yes . . .
C22 C23 C24 121.7(7) yes . . .
C23 C24 C25 122.1(8) yes . . .
C20 C25 C24 116.0(6) yes . . .
N5 C26 N6 112.9(5) yes . . .
N6 C27 C28 105.7(5) yes . . .
N6 C27 C32 131.8(6) yes . . .
C28 C27 C32 122.4(5) yes . . .
N5 C28 C27 108.6(4) yes . . .
N5 C28 C29 131.2(6) yes . . .
C27 C28 C29 120.2(6) yes . . .
C28 C29 C30 117.4(6) yes . . .
C29 C30 C31 121.5(5) yes . . .
C30 C31 C32 122.2(7) yes . . .
C27 C32 C31 116.2(7) yes . . .
N6 C33 C34 112.3(7) yes . . .
C33 C34 C35 120.1(6) yes . . .
C33 C34 C39 119.9(6) yes . . .
C35 C34 C39 120.0(5) yes . . .
C34 C35 C36 119.8(5) yes . . .
C34 C35 C40 120.5(6) yes . . .
C36 C35 C40 119.7(6) yes . . .
C35 C36 C37 120.2(6) yes . . .
C35 C36 C43 120.1(5) yes . . .
C37 C36 C43 119.7(5) yes . . .
C36 C37 C38 118.7(5) yes . . .
C36 C37 C41 121.4(6) yes . . .
C38 C37 C41 119.9(6) yes . . .
C37 C38 C39 122.4(6) yes . . .
C34 C39 C38 118.7(7) yes . . .
C34 C39 C42 121.7(6) yes . . .
C38 C39 C42 119.6(7) yes . . .
N8 C43 C36 113.6(5) yes . . .
N7 C44 N8 112.3(5) yes . . .
N8 C45 C46 106.0(5) yes . . .
N8 C45 C50 131.5(6) yes . . .
C46 C45 C50 122.5(6) yes . . .
N7 C46 C45 108.6(6) yes . . .
N7 C46 C47 131.5(6) yes . . .
C45 C46 C47 119.9(5) yes . . .
C46 C47 C48 117.3(7) yes . . .
C47 C48 C49 121.9(7) yes . . .
C48 C49 C50 121.6(6) yes . . .
C45 C50 C49 116.8(7) yes . . .
N9 C51 C52 177.4(11) yes . . .
N10 C53 C54 179.2(6) yes . . .
N1 C1 H1 123.646 no . . .
N2 C1 H1 123.651 no . . .
C3 C4 H4 121.411 no . . .
C5 C4 H4 121.416 no . . .
C4 C5 H5 118.782 no . . .
C6 C5 H5 118.778 no . . .
C5 C6 H6 119.241 no . . .
C7 C6 H6 119.244 no . . .
C2 C7 H7 122.148 no . . .
C6 C7 H7 122.147 no . . .
N2 C8 H8A 109.260 no . . .
N2 C8 H8B 109.266 no . . .
C9 C8 H8A 109.250 no . . .
C9 C8 H8B 109.261 no . . .
H8A C8 H8B 107.933 no . . .
C12 C13 H13 118.676 no . . .
C14 C13 H13 118.682 no . . .
C10 C15 H15A 109.475 no . . .
C10 C15 H15B 109.475 no . . .
C10 C15 H15C 109.476 no . . .
H15A C15 H15B 109.467 no . . .
H15A C15 H15C 109.466 no . . .
H15B C15 H15C 109.468 no . . .
C12 C16 H16A 109.468 no . . .
C12 C16 H16B 109.468 no . . .
C12 C16 H16C 109.471 no . . .
H16A C16 H16B 109.473 no . . .
H16A C16 H16C 109.477 no . . .
H16B C16 H16C 109.472 no . . .
C14 C17 H17A 109.471 no . . .
C14 C17 H17B 109.471 no . . .
C14 C17 H17C 109.468 no . . .
H17A C17 H17B 109.472 no . . .
H17A C17 H17C 109.472 no . . .
H17B C17 H17C 109.474 no . . .
N4 C18 H18A 109.215 no . . .
N4 C18 H18B 109.209 no . . .
C11 C18 H18A 109.226 no . . .
C11 C18 H18B 109.223 no . . .
H18A C18 H18B 107.910 no . . .
N3 C19 H19 123.849 no . . .
N4 C19 H19 123.853 no . . .
C21 C22 H22 121.612 no . . .
C23 C22 H22 121.600 no . . .
C22 C23 H23 119.141 no . . .
C24 C23 H23 119.128 no . . .
C23 C24 H24 118.959 no . . .
C25 C24 H24 118.956 no . . .
C20 C25 H25 122.018 no . . .
C24 C25 H25 122.009 no . . .
N5 C26 H26 123.570 no . . .
N6 C26 H26 123.577 no . . .
C28 C29 H29 121.276 no . . .
C30 C29 H29 121.277 no . . .
C29 C30 H30 119.267 no . . .
C31 C30 H30 119.261 no . . .
C30 C31 H31 118.911 no . . .
C32 C31 H31 118.901 no . . .
C27 C32 H32 121.900 no . . .
C31 C32 H32 121.896 no . . .
N6 C33 H33A 109.143 no . . .
N6 C33 H33B 109.143 no . . .
C34 C33 H33A 109.148 no . . .
C34 C33 H33B 109.151 no . . .
H33A C33 H33B 107.869 no . . .
C37 C38 H38 118.807 no . . .
C39 C38 H38 118.805 no . . .
C35 C40 H40A 109.467 no . . .
C35 C40 H40B 109.474 no . . .
C35 C40 H40C 109.473 no . . .
H40A C40 H40B 109.469 no . . .
H40A C40 H40C 109.467 no . . .
H40B C40 H40C 109.477 no . . .
C37 C41 H41A 109.473 no . . .
C37 C41 H41B 109.469 no . . .
C37 C41 H41C 109.469 no . . .
H41A C41 H41B 109.474 no . . .
H41A C41 H41C 109.473 no . . .
H41B C41 H41C 109.471 no . . .
C39 C42 H42A 109.474 no . . .
C39 C42 H42B 109.470 no . . .
C39 C42 H42C 109.466 no . . .
H42A C42 H42B 109.475 no . . .
H42A C42 H42C 109.474 no . . .
H42B C42 H42C 109.468 no . . .
N8 C43 H43A 108.851 no . . .
N8 C43 H43B 108.852 no . . .
C36 C43 H43A 108.846 no . . .
C36 C43 H43B 108.848 no . . .
H43A C43 H43B 107.708 no . . .
N7 C44 H44 123.864 no . . .
N8 C44 H44 123.873 no . . .
C46 C47 H47 121.366 no . . .
C48 C47 H47 121.365 no . . .
C47 C48 H48 119.058 no . . .
C49 C48 H48 119.059 no . . .
C48 C49 H49 119.189 no . . .
C50 C49 H49 119.190 no . . .
C45 C50 H50 121.592 no . . .
C49 C50 H50 121.607 no . . .
C51 C52 H52A 109.470 no . . .
C51 C52 H52B 109.475 no . . .
C51 C52 H52C 109.472 no . . .
H52A C52 H52B 109.469 no . . .
H52A C52 H52C 109.470 no . . .
H52B C52 H52C 109.471 no . . .
C53 C54 H54A 109.469 no . . .
C53 C54 H54B 109.472 no . . .
C53 C54 H54C 109.471 no . . .
H54A C54 H54B 109.471 no . . .
H54A C54 H54C 109.467 no . . .
H54B C54 H54C 109.478 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1A Cu1 N1 C1 37.8(5) no . . . .
O1A Cu1 N1 C3 -138.8(5) no . . . .
N1 Cu1 O1A S1A 158.1(8) no . . . .
N1 Cu1 O1A S1A 16.9(15) no . . . 2_667
N1 Cu1 O1A O2A 157.7(16) no . . . 2_667
O1A Cu1 N3 C19 45.7(4) no . . 2_667 2_667
O1A Cu1 N3 C21 -135.9(4) no . . 2_667 2_667
N3 Cu1 O1A S1A -22.4(9) no 2_667 . . .
N3 Cu1 O1A S1A -163.5(15) no 2_667 . . 2_667
N3 Cu1 O1A O2A -22.8(17) no 2_667 . . 2_667
O1A Cu1 N5 C26 48.1(4) no . . . .
O1A Cu1 N5 C28 -144.5(5) no . . . .
N5 Cu1 O1A S1A -112.1(8) no . . . .
N5 Cu1 O1A S1A 106.8(15) no . . . 2_667
N5 Cu1 O1A O2A -112.4(16) no . . . 2_667
O1A Cu1 N7 C44 42.6(3) no . . 2_667 2_667
O1A Cu1 N7 C46 -149.5(4) no . . 2_667 2_667
N7 Cu1 O1A S1A 68.1(8) no 2_667 . . .
N7 Cu1 O1A S1A -73.0(15) no 2_667 . . 2_667
N7 Cu1 O1A O2A 67.8(17) no 2_667 . . 2_667
O2A Cu1 N1 C1 41.1(5) no 2_667 . . .
O2A Cu1 N1 C3 -135.6(5) no 2_667 . . .
N1 Cu1 O2A S1A -3.3(11) no . . 2_667 2_667
N1 Cu1 O2A S1A 158(2) no . . 2_667 .
N1 Cu1 O2A O1A -23(2) no . . 2_667 .
O2A Cu1 N3 C19 42.4(4) no 2_667 . 2_667 2_667
O2A Cu1 N3 C21 -139.2(5) no 2_667 . 2_667 2_667
N3 Cu1 O2A S1A 177.0(11) no 2_667 . 2_667 2_667
N3 Cu1 O2A S1A -22(2) no 2_667 . 2_667 .
N3 Cu1 O2A O1A 158(2) no 2_667 . 2_667 .
O2A Cu1 N5 C26 40.3(4) no 2_667 . . .
O2A Cu1 N5 C28 -152.4(5) no 2_667 . . .
N5 Cu1 O2A S1A 87.3(11) no . . 2_667 2_667
N5 Cu1 O2A S1A -111(2) no . . 2_667 .
N5 Cu1 O2A O1A 68(2) no . . 2_667 .
O2A Cu1 N7 C44 50.4(4) no 2_667 . 2_667 2_667
O2A Cu1 N7 C46 -141.7(4) no 2_667 . 2_667 2_667
N7 Cu1 O2A S1A -93.4(11) no 2_667 . 2_667 2_667
N7 Cu1 O2A S1A 68(2) no 2_667 . 2_667 .
N7 Cu1 O2A O1A -113(2) no 2_667 . 2_667 .
O5B Cu1 N1 C1 38.0(8) no . . . .
O5B Cu1 N1 C3 -138.7(8) no . . . .
N1 Cu1 O5B S2B 64(2) no . . . .
N1 Cu1 O5B S2B -42(5) no . . . 2_667
N1 Cu1 O5B O6B 52(3) no . . . 2_667
O5B Cu1 N3 C19 45.4(8) no . . 2_667 2_667
O5B Cu1 N3 C21 -136.2(8) no . . 2_667 2_667
N3 Cu1 O5B S2B -116.8(19) no 2_667 . . .
N3 Cu1 O5B S2B 138(4) no 2_667 . . 2_667
N3 Cu1 O5B O6B -128(2) no 2_667 . . 2_667
O5B Cu1 N5 C26 36.9(7) no . . . .
O5B Cu1 N5 C28 -155.7(7) no . . . .
N5 Cu1 O5B S2B 153.8(19) no . . . .
N5 Cu1 O5B S2B 48(4) no . . . 2_667
N5 Cu1 O5B O6B 142(2) no . . . 2_667
O5B Cu1 N7 C44 53.8(6) no . . 2_667 2_667
O5B Cu1 N7 C46 -138.3(7) no . . 2_667 2_667
N7 Cu1 O5B S2B -27.4(19) no 2_667 . . .
N7 Cu1 O5B S2B -133(4) no 2_667 . . 2_667
N7 Cu1 O5B O6B -39(3) no 2_667 . . 2_667
O6B Cu1 N1 C1 49.6(8) no 2_667 . . .
O6B Cu1 N1 C3 -127.0(9) no 2_667 . . .
N1 Cu1 O6B S2B -97.4(19) no . . 2_667 2_667
N1 Cu1 O6B O5B -130(3) no . . 2_667 .
O6B Cu1 N3 C19 33.8(8) no 2_667 . 2_667 2_667
O6B Cu1 N3 C21 -147.9(8) no 2_667 . 2_667 2_667
N3 Cu1 O6B S2B 84.9(19) no 2_667 . 2_667 2_667
N3 Cu1 O6B O5B 53(3) no 2_667 . 2_667 .
O6B Cu1 N5 C26 46.1(8) no 2_667 . . .
O6B Cu1 N5 C28 -146.6(8) no 2_667 . . .
N5 Cu1 O6B S2B -7(2) no . . 2_667 2_667
N5 Cu1 O6B O5B -39(3) no . . 2_667 .
O6B Cu1 N7 C44 44.6(7) no 2_667 . 2_667 2_667
O6B Cu1 N7 C46 -147.5(7) no 2_667 . 2_667 2_667
N7 Cu1 O6B S2B 173.4(19) no 2_667 . 2_667 2_667
N7 Cu1 O6B O5B 141(3) no 2_667 . 2_667 .
N1 Cu1 N5 C26 140.7(4) no . . . .
N1 Cu1 N5 C28 -52.0(4) no . . . .
N5 Cu1 N1 C1 -53.3(4) no . . . .
N5 Cu1 N1 C3 130.1(5) no . . . .
N1 Cu1 N7 C44 -50.0(3) no . . 2_667 2_667
N1 Cu1 N7 C46 117.9(3) no . . 2_667 2_667
N7 Cu1 N1 C1 134.0(4) no 2_667 . . .
N7 Cu1 N1 C3 -42.7(5) no 2_667 . . .
N3 Cu1 N5 C26 -52.3(4) no 2_667 . . .
N3 Cu1 N5 C28 115.0(4) no 2_667 . . .
N5 Cu1 N3 C19 136.7(3) no . . 2_667 2_667
N5 Cu1 N3 C21 -44.9(4) no . . 2_667 2_667
N3 Cu1 N7 C44 143.0(3) no 2_667 . 2_667 2_667
N3 Cu1 N7 C46 -49.1(3) no 2_667 . 2_667 2_667
N7 Cu1 N3 C19 -50.5(3) no 2_667 . 2_667 2_667
N7 Cu1 N3 C21 127.9(4) no 2_667 . 2_667 2_667
S1A S1A O1A Cu1 -164.4(10) no 2_667 . . .
S1A S1A O1A S1A 0.0(2) no 2_667 . . 2_667
S1A S1A O1A O2A -164(2) no 2_667 . . 2_667
O1A S1A S1A O1A 180(152098) no . . 2_667 2_667
O1A S1A S1A O1A -0.0(4) no . . 2_667 .
O1A S1A S1A O2A 3.6(5) no . . 2_667 2_667
O1A S1A S1A O2A -176.4(5) no . . 2_667 .
O1A S1A S1A O3A 92.7(5) no . . 2_667 2_667
O1A S1A S1A O4A -88.9(6) no . . 2_667 2_667
S1A S1A O1A Cu1 -151.1(17) no 2_667 . 2_667 2_667
S1A S1A O1A S1A 0.00(18) no 2_667 . 2_667 2_667
S1A S1A O1A O2A -15.9(18) no 2_667 . 2_667 .
O1A S1A S1A O1A 0.0(4) no 2_667 . 2_667 2_667
O1A S1A S1A O1A -180(350774) no 2_667 . 2_667 .
O1A S1A S1A O2A -176.4(5) no 2_667 . 2_667 2_667
O1A S1A S1A O2A 3.6(5) no 2_667 . 2_667 .
O1A S1A S1A O3A -87.3(6) no 2_667 . 2_667 2_667
O1A S1A S1A O4A 91.1(5) no 2_667 . 2_667 2_667
S1A S1A O2A Cu1 -172.1(13) no 2_667 . . 2_667
S1A S1A O2A S1A 0.0(2) no 2_667 . . 2_667
S1A S1A O2A O1A 162(3) no 2_667 . . 2_667
O2A S1A S1A O1A -3.6(5) no . . 2_667 2_667
O2A S1A S1A O1A 176.4(6) no . . 2_667 .
O2A S1A S1A O2A -180(152098) no . . 2_667 2_667
O2A S1A S1A O2A 0.0(5) no . . 2_667 .
O2A S1A S1A O3A -90.9(6) no . . 2_667 2_667
O2A S1A S1A O4A 87.5(6) no . . 2_667 2_667
S1A S1A O2A Cu1 -167(3) no 2_667 . 2_667 .
S1A S1A O2A S1A 0.00(19) no 2_667 . 2_667 2_667
S1A S1A O2A O1A 14(2) no 2_667 . 2_667 .
O2A S1A S1A O1A 176.4(6) no 2_667 . 2_667 2_667
O2A S1A S1A O1A -3.6(5) no 2_667 . 2_667 .
O2A S1A S1A O2A -0.0(5) no 2_667 . 2_667 2_667
O2A S1A S1A O2A 180(416450) no 2_667 . 2_667 .
O2A S1A S1A O3A 89.1(6) no 2_667 . 2_667 2_667
O2A S1A S1A O4A -92.5(6) no 2_667 . 2_667 2_667
O3A S1A S1A O1A -92.7(5) no . . 2_667 2_667
O3A S1A S1A O1A 87.3(6) no . . 2_667 .
O3A S1A S1A O2A 90.9(6) no . . 2_667 2_667
O3A S1A S1A O2A -89.1(6) no . . 2_667 .
O3A S1A S1A O3A -180(152098) no . . 2_667 2_667
O3A S1A S1A O4A -1.6(7) no . . 2_667 2_667
O4A S1A S1A O1A 88.9(5) no . . 2_667 2_667
O4A S1A S1A O1A -91.1(5) no . . 2_667 .
O4A S1A S1A O2A -87.5(5) no . . 2_667 2_667
O4A S1A S1A O2A 92.5(5) no . . 2_667 .
O4A S1A S1A O3A 1.6(6) no . . 2_667 2_667
O4A S1A S1A O4A 180(152098) no . . 2_667 2_667
O1A S1A O1A Cu1 -151.1(13) no . . 2_667 2_667
O1A S1A O1A S1A -0.0(6) no . . 2_667 2_667
O1A S1A O1A O2A -16(3) no . . 2_667 .
O1A S1A O1A Cu1 -164.4(8) no 2_667 . . .
O1A S1A O1A S1A 0.0(7) no 2_667 . . 2_667
O1A S1A O1A O2A -164.0(16) no 2_667 . . 2_667
O1A S1A O2A Cu1 -169.1(9) no . . . 2_667
O1A S1A O2A S1A 3.1(6) no . . . 2_667
O1A S1A O2A O1A 165(2) no . . . 2_667
O2A S1A O1A Cu1 -167.6(8) no . . . .
O2A S1A O1A S1A -3.1(6) no . . . 2_667
O2A S1A O1A O2A -167.2(17) no . . . 2_667
O3A S1A O1A Cu1 72.5(9) no . . . .
O3A S1A O1A S1A -123.1(5) no . . . 2_667
O3A S1A O1A O2A 72.9(18) no . . . 2_667
O4A S1A O1A Cu1 -47.6(11) no . . . .
O4A S1A O1A S1A 116.9(6) no . . . 2_667
O4A S1A O1A O2A -47.2(19) no . . . 2_667
O1A S1A O2A Cu1 -162.2(18) no 2_667 . 2_667 .
O1A S1A O2A S1A 4.4(9) no 2_667 . 2_667 2_667
O1A S1A O2A O1A 18(3) no 2_667 . 2_667 .
O2A S1A O1A Cu1 -155.4(13) no 2_667 . 2_667 2_667
O2A S1A O1A S1A -4.3(9) no 2_667 . 2_667 2_667
O2A S1A O1A O2A -20(3) no 2_667 . 2_667 .
O3A S1A O1A Cu1 -26.4(17) no . . 2_667 2_667
O3A S1A O1A S1A 124.7(5) no . . 2_667 2_667
O3A S1A O1A O2A 109(2) no . . 2_667 .
O4A S1A O1A Cu1 88.1(16) no . . 2_667 2_667
O4A S1A O1A S1A -120.8(4) no . . 2_667 2_667
O4A S1A O1A O2A -136.7(19) no . . 2_667 .
O2A S1A O2A Cu1 -166.6(19) no . . 2_667 .
O2A S1A O2A S1A 0.0(7) no . . 2_667 2_667
O2A S1A O2A O1A 14(3) no . . 2_667 .
O2A S1A O2A Cu1 -172.1(9) no 2_667 . . 2_667
O2A S1A O2A S1A -0.0(8) no 2_667 . . 2_667
O2A S1A O2A O1A 162(2) no 2_667 . . 2_667
O3A S1A O2A Cu1 -49.1(12) no . . . 2_667
O3A S1A O2A S1A 123.0(5) no . . . 2_667
O3A S1A O2A O1A -75(3) no . . . 2_667
O4A S1A O2A Cu1 70.9(12) no . . . 2_667
O4A S1A O2A S1A -117.0(5) no . . . 2_667
O4A S1A O2A O1A 45(3) no . . . 2_667
O3A S1A O2A Cu1 69(3) no . . 2_667 .
O3A S1A O2A S1A -124.8(5) no . . 2_667 2_667
O3A S1A O2A O1A -111(3) no . . 2_667 .
O4A S1A O2A Cu1 -46(3) no . . 2_667 .
O4A S1A O2A S1A 121.1(5) no . . 2_667 2_667
O4A S1A O2A O1A 135(3) no . . 2_667 .
S2B S2B O5B Cu1 -148(3) no 2_667 . . .
S2B S2B O5B S2B 0.0(6) no 2_667 . . 2_667
S2B S2B O5B O6B -135(3) no 2_667 . . 2_667
O5B S2B S2B O5B -180(762622) no . . 2_667 2_667
O5B S2B S2B O5B 0.0(9) no . . 2_667 .
O5B S2B S2B O6B 16.0(10) no . . 2_667 2_667
O5B S2B S2B O6B -164.0(12) no . . 2_667 .
O5B S2B S2B O7B -81.9(12) no . . 2_667 2_667
O5B S2B S2B O8B 97.8(14) no . . 2_667 2_667
S2B S2B O5B Cu1 -128(5) no 2_667 . 2_667 2_667
S2B S2B O5B S2B -0.0(5) no 2_667 . 2_667 2_667
S2B S2B O5B O6B -38(2) no 2_667 . 2_667 .
O5B S2B S2B O5B -0.0(9) no 2_667 . 2_667 2_667
O5B S2B S2B O5B 180(747162) no 2_667 . 2_667 .
O5B S2B S2B O6B -164.0(12) no 2_667 . 2_667 2_667
O5B S2B S2B O6B 16.0(10) no 2_667 . 2_667 .
O5B S2B S2B O7B 98.1(12) no 2_667 . 2_667 2_667
O5B S2B S2B O8B -82.2(14) no 2_667 . 2_667 2_667
S2B S2B O6B Cu1 173(3) no 2_667 . . 2_667
S2B S2B O6B S2B -0.0(6) no 2_667 . . 2_667
S2B S2B O6B O5B 135(3) no 2_667 . . 2_667
O6B S2B S2B O5B -16.0(12) no . . 2_667 2_667
O6B S2B S2B O5B 164.0(13) no . . 2_667 .
O6B S2B S2B O6B 180(814555) no . . 2_667 2_667
O6B S2B S2B O6B 0.0(11) no . . 2_667 .
O6B S2B S2B O7B 82.1(13) no . . 2_667 2_667
O6B S2B S2B O8B -98.2(16) no . . 2_667 2_667
S2B S2B O6B S2B 0.0(5) no 2_667 . 2_667 2_667
S2B S2B O6B O5B 38(3) no 2_667 . 2_667 .
O6B S2B S2B O5B 164.0(13) no 2_667 . 2_667 2_667
O6B S2B S2B O5B -16.0(12) no 2_667 . 2_667 .
O6B S2B S2B O6B -0.0(11) no 2_667 . 2_667 2_667
O6B S2B S2B O6B 180(814555) no 2_667 . 2_667 .
O6B S2B S2B O7B -97.9(13) no 2_667 . 2_667 2_667
O6B S2B S2B O8B 81.8(16) no 2_667 . 2_667 2_667
O7B S2B S2B O5B 81.9(14) no . . 2_667 2_667
O7B S2B S2B O5B -98.1(14) no . . 2_667 .
O7B S2B S2B O6B -82.1(13) no . . 2_667 2_667
O7B S2B S2B O6B 97.9(14) no . . 2_667 .
O7B S2B S2B O7B 180(747163) no . . 2_667 2_667
O7B S2B S2B O8B -0.3(19) no . . 2_667 2_667
O8B S2B S2B O5B -97.8(18) no . . 2_667 2_667
O8B S2B S2B O5B 82.2(18) no . . 2_667 .
O8B S2B S2B O6B 98.2(19) no . . 2_667 2_667
O8B S2B S2B O6B -81.8(18) no . . 2_667 .
O8B S2B S2B O7B 0(2) no . . 2_667 2_667
O8B S2B S2B O8B 180(968259) no . . 2_667 2_667
O5B S2B O5B Cu1 -128(4) no . . 2_667 2_667
O5B S2B O5B S2B 0.0(15) no . . 2_667 2_667
O5B S2B O5B O6B -38(3) no . . 2_667 .
O5B S2B O5B Cu1 -148.1(18) no 2_667 . . .
O5B S2B O5B S2B -0.0(17) no 2_667 . . 2_667
O5B S2B O5B O6B -135(3) no 2_667 . . 2_667
O5B S2B O6B Cu1 -172.9(17) no . . . 2_667
O5B S2B O6B S2B 14.0(13) no . . . 2_667
O5B S2B O6B O5B 149(2) no . . . 2_667
O6B S2B O5B Cu1 -162.0(18) no . . . .
O6B S2B O5B S2B -13.9(12) no . . . 2_667
O6B S2B O5B O6B -149(3) no . . . 2_667
O5B S2B O6B S2B -38(4) no . . 2_667 2_667
O5B S2B O6B O5B -0(3) no . . 2_667 .
O6B S2B O5B Cu1 -13(3) no 2_667 . . .
O6B S2B O5B S2B 135(4) no 2_667 . . 2_667
O6B S2B O5B O6B -0(3) no 2_667 . . 2_667
O7B S2B O5B Cu1 -42(3) no . . . .
O7B S2B O5B S2B 106.1(13) no . . . 2_667
O7B S2B O5B O6B -29(3) no . . . 2_667
O8B S2B O5B Cu1 78(3) no . . . .
O8B S2B O5B S2B -133.9(12) no . . . 2_667
O8B S2B O5B O6B 91(3) no . . . 2_667
O5B S2B O6B Cu1 38(3) no 2_667 . . 2_667
O5B S2B O6B S2B -135(4) no 2_667 . . 2_667
O5B S2B O6B O5B 0(3) no 2_667 . . 2_667
O6B S2B O5B Cu1 -90(5) no . . 2_667 2_667
O6B S2B O5B S2B 38(3) no . . 2_667 2_667
O6B S2B O5B O6B -0(3) no . . 2_667 .
O5B S2B O6B S2B 24(3) no 2_667 . 2_667 2_667
O5B S2B O6B O5B 62(4) no 2_667 . 2_667 .
O6B S2B O5B Cu1 -152(4) no 2_667 . 2_667 2_667
O6B S2B O5B S2B -24(3) no 2_667 . 2_667 2_667
O6B S2B O5B O6B -62(4) no 2_667 . 2_667 .
O7B S2B O5B Cu1 117(4) no . . 2_667 2_667
O7B S2B O5B S2B -115.1(12) no . . 2_667 2_667
O7B S2B O5B O6B -153(3) no . . 2_667 .
O8B S2B O5B Cu1 7(5) no . . 2_667 2_667
O8B S2B O5B S2B 134.3(15) no . . 2_667 2_667
O8B S2B O5B O6B 97(3) no . . 2_667 .
O6B S2B O6B S2B 0.0(17) no . . 2_667 2_667
O6B S2B O6B O5B 38(4) no . . 2_667 .
O6B S2B O6B Cu1 173.2(18) no 2_667 . . 2_667
O6B S2B O6B S2B 0(2) no 2_667 . . 2_667
O6B S2B O6B O5B 135(3) no 2_667 . . 2_667
O7B S2B O6B Cu1 67(3) no . . . 2_667
O7B S2B O6B S2B -106.1(14) no . . . 2_667
O7B S2B O6B O5B 29(3) no . . . 2_667
O8B S2B O6B Cu1 -53(3) no . . . 2_667
O8B S2B O6B S2B 133.9(16) no . . . 2_667
O8B S2B O6B O5B -91(3) no . . . 2_667
O7B S2B O6B S2B 115.1(12) no . . 2_667 2_667
O7B S2B O6B O5B 153(3) no . . 2_667 .
O8B S2B O6B S2B -134.3(14) no . . 2_667 2_667
O8B S2B O6B O5B -96(3) no . . 2_667 .
Cu1 O1A O2A Cu1 -0.000(18) no . . 2_667 .
Cu1 O1A O2A S1A -164.5(13) no . . 2_667 2_667
Cu1 O1A O2A S1A 179.7(17) no . . 2_667 .
S1A O1A O2A Cu1 -179.7(17) no . . 2_667 .
S1A O1A O2A S1A 16(3) no . . 2_667 2_667
S1A O1A O2A S1A 0.00(19) no . . 2_667 .
S1A O1A O2A Cu1 164.5(13) no 2_667 . 2_667 .
S1A O1A O2A S1A -0.0(2) no 2_667 . 2_667 2_667
S1A O1A O2A S1A -16(3) no 2_667 . 2_667 .
Cu1 O5B O6B Cu1 -0.000(14) no . . 2_667 .
Cu1 O5B O6B S2B -154.0(15) no . . 2_667 2_667
Cu1 O5B O6B S2B 171.3(18) no . . 2_667 .
S2B O5B O6B Cu1 -171.3(18) no . . 2_667 .
S2B O5B O6B S2B 35(3) no . . 2_667 2_667
S2B O5B O6B S2B -0.0(5) no . . 2_667 .
S2B O5B O6B Cu1 154.0(15) no 2_667 . 2_667 .
S2B O5B O6B S2B 0.0(4) no 2_667 . 2_667 2_667
S2B O5B O6B S2B -35(3) no 2_667 . 2_667 .
Cu1 N1 C1 N2 -178.2(4) no . . . .
Cu1 N1 C3 C2 177.7(4) no . . . .
Cu1 N1 C3 C4 -2.2(10) no . . . .
C1 N1 C3 C2 0.6(7) no . . . .
C1 N1 C3 C4 -179.2(6) no . . . .
C3 N1 C1 N2 -0.7(7) no . . . .
C1 N2 C2 C3 -0.1(7) no . . . .
C1 N2 C2 C7 177.7(6) no . . . .
C2 N2 C1 N1 0.5(7) no . . . .
C1 N2 C8 C9 -20.2(9) no . . . .
C8 N2 C1 N1 -174.3(6) no . . . .
C2 N2 C8 C9 166.0(6) no . . . .
C8 N2 C2 C3 174.7(6) no . . . .
C8 N2 C2 C7 -7.5(11) no . . . .
Cu1 N3 C19 N4 -178.9(3) no 2_667 . . .
Cu1 N3 C21 C20 178.8(3) no 2_667 . . .
Cu1 N3 C21 C22 -1.9(8) no 2_667 . . .
C19 N3 C21 C20 0.2(5) no . . . .
C19 N3 C21 C22 179.6(5) no . . . .
C21 N3 C19 N4 -0.2(6) no . . . .
C18 N4 C19 N3 173.6(5) no . . . .
C19 N4 C18 C11 20.3(7) no . . . .
C18 N4 C20 C21 -173.7(5) no . . . .
C18 N4 C20 C25 8.1(9) no . . . .
C20 N4 C18 C11 -167.2(5) no . . . .
C19 N4 C20 C21 0.1(5) no . . . .
C19 N4 C20 C25 -178.1(5) no . . . .
C20 N4 C19 N3 0.0(6) no . . . .
Cu1 N5 C26 N6 170.7(3) no . . . .
Cu1 N5 C28 C27 -169.4(4) no . . . .
Cu1 N5 C28 C29 10.2(9) no . . . .
C26 N5 C28 C27 -0.7(6) no . . . .
C26 N5 C28 C29 178.9(6) no . . . .
C28 N5 C26 N6 0.2(7) no . . . .
C26 N6 C27 C28 -0.7(6) no . . . .
C26 N6 C27 C32 -180.0(6) no . . . .
C27 N6 C26 N5 0.3(7) no . . . .
C26 N6 C33 C34 -15.3(9) no . . . .
C33 N6 C26 N5 -173.3(6) no . . . .
C27 N6 C33 C34 172.2(5) no . . . .
C33 N6 C27 C28 173.1(5) no . . . .
C33 N6 C27 C32 -6.2(10) no . . . .
Cu1 N7 C44 N8 -171.0(3) no 2_667 . . .
Cu1 N7 C46 C45 169.5(3) no 2_667 . . .
Cu1 N7 C46 C47 -10.1(7) no 2_667 . . .
C44 N7 C46 C45 0.3(4) no . . . .
C44 N7 C46 C47 -179.3(4) no . . . .
C46 N7 C44 N8 -0.2(5) no . . . .
C43 N8 C44 N7 172.6(4) no . . . .
C44 N8 C43 C36 20.7(6) no . . . .
C43 N8 C45 C46 -172.6(4) no . . . .
C43 N8 C45 C50 7.0(7) no . . . .
C45 N8 C43 C36 -167.9(4) no . . . .
C44 N8 C45 C46 0.2(4) no . . . .
C44 N8 C45 C50 179.8(4) no . . . .
C45 N8 C44 N7 0.0(5) no . . . .
N2 C2 C3 N1 -0.3(7) no . . . .
N2 C2 C3 C4 179.5(5) no . . . .
N2 C2 C7 C6 -178.7(6) no . . . .
C3 C2 C7 C6 -1.3(10) no . . . .
C7 C2 C3 N1 -178.3(6) no . . . .
C7 C2 C3 C4 1.5(10) no . . . .
N1 C3 C4 C5 179.0(6) no . . . .
C2 C3 C4 C5 -0.9(9) no . . . .
C3 C4 C5 C6 0.0(10) no . . . .
C4 C5 C6 C7 0.2(11) no . . . .
C5 C6 C7 C2 0.4(11) no . . . .
N2 C8 C9 C10 -92.1(7) no . . . .
N2 C8 C9 C14 89.1(6) no . . . .
C8 C9 C10 C11 -173.6(4) no . . . .
C8 C9 C10 C15 7.8(7) no . . . .
C8 C9 C14 C13 178.0(4) no . . . .
C8 C9 C14 C17 -4.0(8) no . . . .
C10 C9 C14 C13 -0.9(7) no . . . .
C10 C9 C14 C17 177.2(4) no . . . .
C14 C9 C10 C11 5.2(7) no . . . .
C14 C9 C10 C15 -173.3(4) no . . . .
C9 C10 C11 C12 -6.0(7) no . . . .
C9 C10 C11 C18 173.7(4) no . . . .
C15 C10 C11 C12 172.5(5) no . . . .
C15 C10 C11 C18 -7.8(7) no . . . .
C10 C11 C12 C13 2.4(7) no . . . .
C10 C11 C12 C16 -178.2(4) no . . . .
C10 C11 C18 N4 89.6(6) no . . . .
C12 C11 C18 N4 -90.7(6) no . . . .
C18 C11 C12 C13 -177.3(4) no . . . .
C18 C11 C12 C16 2.1(7) no . . . .
C11 C12 C13 C14 2.1(8) no . . . .
C16 C12 C13 C14 -177.3(5) no . . . .
C12 C13 C14 C9 -2.8(8) no . . . .
C12 C13 C14 C17 179.0(5) no . . . .
N4 C20 C21 N3 -0.2(6) no . . . .
N4 C20 C21 C22 -179.6(4) no . . . .
N4 C20 C25 C24 177.2(5) no . . . .
C21 C20 C25 C24 -0.8(8) no . . . .
C25 C20 C21 N3 178.2(5) no . . . .
C25 C20 C21 C22 -1.2(8) no . . . .
N3 C21 C22 C23 -177.7(5) no . . . .
C20 C21 C22 C23 1.6(8) no . . . .
C21 C22 C23 C24 -0.0(9) no . . . .
C22 C23 C24 C25 -2.1(10) no . . . .
C23 C24 C25 C20 2.4(9) no . . . .
N6 C27 C28 N5 0.8(6) no . . . .
N6 C27 C28 C29 -178.8(5) no . . . .
N6 C27 C32 C31 179.9(6) no . . . .
C28 C27 C32 C31 0.7(9) no . . . .
C32 C27 C28 N5 -179.8(6) no . . . .
C32 C27 C28 C29 0.6(9) no . . . .
N5 C28 C29 C30 179.5(6) no . . . .
C27 C28 C29 C30 -0.9(9) no . . . .
C28 C29 C30 C31 0.0(10) no . . . .
C29 C30 C31 C32 1.3(11) no . . . .
C30 C31 C32 C27 -1.6(11) no . . . .
N6 C33 C34 C35 -86.4(8) no . . . .
N6 C33 C34 C39 93.5(7) no . . . .
C33 C34 C35 C36 -174.8(6) no . . . .
C33 C34 C35 C40 6.1(10) no . . . .
C33 C34 C39 C38 177.7(6) no . . . .
C33 C34 C39 C42 -4.5(11) no . . . .
C35 C34 C39 C38 -2.4(11) no . . . .
C35 C34 C39 C42 175.5(6) no . . . .
C39 C34 C35 C36 5.3(10) no . . . .
C39 C34 C35 C40 -173.8(6) no . . . .
C34 C35 C36 C37 -4.3(10) no . . . .
C34 C35 C36 C43 173.4(6) no . . . .
C40 C35 C36 C37 174.7(6) no . . . .
C40 C35 C36 C43 -7.5(10) no . . . .
C35 C36 C37 C38 0.5(10) no . . . .
C35 C36 C37 C41 -179.4(6) no . . . .
C35 C36 C43 N8 86.5(7) no . . . .
C37 C36 C43 N8 -95.8(7) no . . . .
C43 C36 C37 C38 -177.3(6) no . . . .
C43 C36 C37 C41 2.9(10) no . . . .
C36 C37 C38 C39 2.5(10) no . . . .
C41 C37 C38 C39 -177.6(6) no . . . .
C37 C38 C39 C34 -1.6(11) no . . . .
C37 C38 C39 C42 -179.4(6) no . . . .
N8 C45 C46 N7 -0.3(4) no . . . .
N8 C45 C46 C47 179.3(3) no . . . .
N8 C45 C50 C49 -178.9(4) no . . . .
C46 C45 C50 C49 0.6(6) no . . . .
C50 C45 C46 N7 -179.9(4) no . . . .
C50 C45 C46 C47 -0.3(6) no . . . .
N7 C46 C47 C48 178.9(4) no . . . .
C45 C46 C47 C48 -0.6(6) no . . . .
C46 C47 C48 C49 1.2(7) no . . . .
C47 C48 C49 C50 -1.0(8) no . . . .
C48 C49 C50 C45 -0.0(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1A C1 3.539(6) no . 2_667
S1A C19 3.523(7) no . 2_667
S2B C26 3.552(14) no . 2_667
S2B C44 3.469(10) no . 2_667
O1A C1 3.137(7) no . .
O1A C19 3.437(10) no . 2_667
O1A C26 3.167(12) no . .
O1A C44 3.280(10) no . 2_667
O2A C1 3.388(9) no . 2_667
O2A C19 3.143(11) no . .
O2A C26 3.175(13) no . 2_667
O2A C44 3.231(11) no . .
O3A O4A 3.092(10) no . 2_667
O3A N1 3.574(10) no . 2_667
O3A C1 3.310(10) no . 2_667
O3A C19 3.445(10) no . 2_667
O3A C26 3.539(11) no . .
O3A C44 3.259(10) no . .
O4A N7 3.548(8) no . 2_667
O4A C1 3.351(8) no . 2_667
O4A C19 3.129(12) no . 2_667
O4A C44 3.490(8) no . 2_667
O5B C1 3.490(18) no . .
O5B C19 3.08(2) no . 2_667
O5B C26 3.07(3) no . .
O5B C44 3.38(3) no . 2_667
O6B C1 3.301(19) no . 2_667
O6B C19 3.27(3) no . .
O6B C26 3.51(3) no . 2_667
O6B C44 2.91(3) no . .
O7B O8B 2.92(3) no . 2_667
O7B C26 3.26(3) no . 2_667
O7B C44 3.02(3) no . 2_667
O8B N5 3.50(3) no . 2_667
O8B C1 3.32(2) no . 2_667
O8B C19 3.56(3) no . 2_667
O8B C26 3.32(3) no . 2_667
O8B C44 3.47(2) no . 2_667
N1 C7 3.592(7) no . .
N1 C28 3.350(9) no . .
N1 C29 3.352(9) no . .
N1 C44 3.078(7) no . 2_667
N2 C4 3.546(8) no . .
N2 C10 3.333(8) no . .
N2 C14 3.291(8) no . .
N2 C15 3.463(11) no . .
N2 C17 3.500(10) no . .
N3 C25 3.596(9) no . .
N3 C26 3.096(7) no . 2_667
N3 C46 3.314(7) no . .
N3 C47 3.290(7) no . .
N4 C10 3.299(7) no . .
N4 C12 3.308(9) no . .
N4 C15 3.442(8) no . .
N4 C16 3.520(10) no . .
N4 C22 3.543(8) no . .
N5 C1 3.129(8) no . .
N5 C21 3.304(7) no . 2_667
N5 C22 3.301(8) no . 2_667
N5 C32 3.598(9) no . .
N6 C29 3.539(6) no . .
N6 C35 3.289(7) no . .
N6 C39 3.350(7) no . .
N6 C40 3.399(9) no . .
N6 C42 3.567(9) no . .
N7 C3 3.266(6) no . 2_667
N7 C4 3.253(6) no . 2_667
N7 C19 3.073(7) no . .
N7 C50 3.599(8) no . .
N8 C35 3.297(9) no . .
N8 C37 3.376(9) no . .
N8 C40 3.375(10) no . .
N8 C47 3.542(9) no . .
C1 C4 3.533(8) no . .
C1 C7 3.563(7) no . .
C1 C9 2.893(8) no . .
C1 C14 3.358(8) no . .
C1 C17 3.512(10) no . .
C1 C28 3.511(10) no . .
C1 C29 3.591(10) no . .
C2 C5 2.717(8) no . .
C3 C6 2.754(7) no . .
C3 C44 3.314(7) no . 2_667
C4 C7 2.851(8) no . .
C4 C44 3.388(7) no . 2_667
C4 C46 3.559(7) no . 2_667
C7 C8 3.179(9) no . .
C8 C15 2.907(11) no . .
C8 C17 2.960(12) no . .
C9 C12 2.806(8) no . .
C10 C13 2.762(10) no . .
C11 C14 2.800(10) no . .
C11 C19 2.910(7) no . .
C12 C19 3.404(8) no . .
C15 C18 2.927(9) no . .
C16 C18 2.937(12) no . .
C16 C19 3.589(10) no . .
C18 C25 3.156(11) no . .
C19 C22 3.541(9) no . .
C19 C25 3.573(10) no . .
C19 C46 3.399(7) no . .
C19 C47 3.439(7) no . .
C20 C23 2.718(10) no . .
C21 C24 2.743(11) no . .
C21 C26 3.392(8) no . 2_667
C22 C25 2.850(8) no . .
C22 C26 3.471(9) no . 2_667
C22 C28 3.562(8) no . 2_667
C26 C29 3.530(7) no . .
C26 C32 3.568(9) no . .
C26 C34 2.899(8) no . .
C26 C35 3.560(8) no . .
C26 C39 3.475(8) no . .
C27 C30 2.732(7) no . .
C28 C31 2.753(9) no . .
C29 C32 2.846(10) no . .
C32 C33 3.159(8) no . .
C33 C40 2.923(12) no . .
C33 C42 2.957(12) no . .
C34 C37 2.794(8) no . .
C35 C38 2.763(8) no . .
C36 C39 2.794(10) no . .
C36 C44 2.937(10) no . .
C37 C44 3.513(10) no . .
C40 C43 2.892(9) no . .
C41 C43 2.932(9) no . .
C43 C50 3.163(10) no . .
C44 C47 3.543(9) no . .
C44 C50 3.573(8) no . .
C45 C48 2.725(10) no . .
C46 C49 2.760(8) no . .
C47 C50 2.844(10) no . .
O9A C15 3.462(8) no . 1_554
O9A C33 3.555(11) no . .
O10A C16 3.451(10) no . 2_567
O10A C18 3.286(9) no . 2_567
O10A C32 3.440(9) no . .
O10A C33 3.357(11) no . .
O11A N10 3.565(9) no . .
O11A C49 3.521(8) no . 1_545
O11A C53 3.192(10) no . .
O11A C54 3.283(11) no . .
O12A C18 3.370(9) no . 2_567
O12A C51 3.379(13) no . .
O12A C52 3.457(11) no . .
O12A C52 3.421(11) no . 2_566
O13B C11 3.571(14) no . 2_567
O13B C18 3.254(14) no . 2_567
O13B C33 3.197(18) no . .
O13B C52 2.946(11) no . 2_566
O14B C30 3.407(11) no . 2_557
O15B C7 3.519(18) no . 1_554
O16B C8 3.553(16) no . 1_554
O16B C51 3.39(2) no . .
O16B C52 3.584(17) no . .
O16B C54 3.550(17) no . .
N9 C25 3.568(11) no . 2_567
N9 C36 3.453(13) no . 2_566
N9 C43 3.106(15) no . 2_566
N9 C54 3.210(11) no . .
N10 O11A 3.565(9) no . .
N10 C8 3.564(9) no . 2_557
N10 C17 3.473(8) no . 2_557
N10 C50 3.441(9) no . 1_545
N10 C53 3.414(9) no . 2_556
N10 C54 3.395(11) no . 2_556
C7 O15B 3.519(18) no . 1_556
C8 O16B 3.553(16) no . 1_556
C8 N10 3.564(9) no . 2_557
C11 O13B 3.571(14) no . 2_567
C13 C40 3.431(9) no . 2_567
C15 O9A 3.462(8) no . 1_556
C16 O10A 3.451(10) no . 2_567
C17 N10 3.473(8) no . 2_557
C18 O10A 3.286(9) no . 2_567
C18 O12A 3.370(9) no . 2_567
C18 O13B 3.254(14) no . 2_567
C25 N9 3.568(11) no . 2_567
C30 O14B 3.407(11) no . 2_557
C32 O10A 3.440(9) no . .
C33 O9A 3.555(11) no . .
C33 O10A 3.357(11) no . .
C33 O13B 3.197(18) no . .
C36 N9 3.453(13) no . 2_566
C38 C42 3.567(10) no . 2_666
C40 C13 3.431(9) no . 2_567
C42 C38 3.567(10) no . 2_666
C43 N9 3.106(15) no . 2_566
C49 O11A 3.521(8) no . 1_565
C50 N10 3.441(9) no . 1_565
C51 O12A 3.379(13) no . .
C51 O16B 3.39(2) no . .
C52 O12A 3.457(11) no . .
C52 O12A 3.421(11) no . 2_566
C52 O13B 2.946(11) no . 2_566
C52 O16B 3.584(17) no . .
C53 O11A 3.192(10) no . .
C53 N10 3.414(9) no . 2_556
C53 C53 3.354(10) no . 2_556
C54 O11A 3.283(11) no . .
C54 O16B 3.550(17) no . .
C54 N9 3.210(11) no . .
C54 N10 3.395(11) no . 2_556
Cu1 H1 3.0364 no . .
Cu1 H4 3.4126 no . .
Cu1 H19 3.0119 no . 2_667
Cu1 H22 3.4614 no . 2_667
Cu1 H26 3.0171 no . .
Cu1 H29 3.4382 no . .
Cu1 H44 3.0318 no . 2_667
Cu1 H47 3.4453 no . 2_667
S1A H1 3.0223 no . 2_667
S1A H19 2.9587 no . 2_667
S1A H26 3.2905 no . .
S1A H44 3.1810 no . .
S1A H44 3.5768 no . 2_667
S2B H1 3.3146 no . 2_667
S2B H19 3.2863 no . 2_667
S2B H26 2.9755 no . 2_667
S2B H44 2.9291 no . 2_667
O1A H1 2.7554 no . .
O1A H19 3.0892 no . 2_667
O1A H26 2.7935 no . .
O1A H44 2.8686 no . 2_667
O2A H1 3.0403 no . 2_667
O2A H19 2.7791 no . .
O2A H26 2.7459 no . 2_667
O2A H44 2.8925 no . .
O3A H1 3.0941 no . 2_667
O3A H15B 3.1033 no . 2_667
O3A H19 3.1504 no . 2_667
O3A H26 2.6484 no . .
O3A H44 2.3765 no . .
O4A H1 2.5382 no . 2_667
O4A H19 2.2822 no . 2_667
O4A H26 3.4719 no . 2_667
O4A H40A 3.5285 no . 2_667
O4A H44 3.3058 no . 2_667
O5B H1 3.1131 no . .
O5B H19 2.7413 no . 2_667
O5B H26 2.6029 no . .
O5B H44 3.0587 no . 2_667
O6B H1 3.0253 no . 2_667
O6B H19 2.8298 no . .
O6B H26 3.1172 no . 2_667
O6B H44 2.5277 no . .
O7B H1 3.4539 no . .
O7B H15B 3.5388 no . .
O7B H19 3.4585 no . .
O7B H26 2.4095 no . 2_667
O7B H44 2.1875 no . 2_667
O8B H1 2.4750 no . 2_667
O8B H19 2.6930 no . 2_667
O8B H26 3.0276 no . 2_667
O8B H40A 3.1910 no . 2_667
O8B H44 3.2040 no . 2_667
N1 H4 2.8062 no . .
N1 H29 2.8022 no . .
N1 H44 2.8936 no . 2_667
N2 H7 2.8153 no . .
N2 H15C 2.8229 no . .
N2 H17C 2.9161 no . .
N3 H22 2.8235 no . .
N3 H26 2.9295 no . 2_667
N3 H47 2.7188 no . .
N4 H15A 3.5254 no . .
N4 H15B 2.9849 no . .
N4 H16C 2.9198 no . .
N4 H25 2.8211 no . .
N4 H47 3.4788 no . .
N5 H1 2.8892 no . .
N5 H22 2.7962 no . 2_667
N5 H29 2.8093 no . .
N6 H22 3.4859 no . 2_667
N6 H32 2.8298 no . .
N6 H40A 2.8988 no . .
N6 H40B 3.5169 no . .
N6 H42A 3.0374 no . .
N7 H4 2.7549 no . 2_667
N7 H19 2.8212 no . .
N7 H47 2.8171 no . .
N8 H4 3.4554 no . 2_667
N8 H40C 2.6991 no . .
N8 H41B 3.0870 no . .
N8 H50 2.8139 no . .
N9 H52A 3.0923 no . .
N9 H52B 3.0967 no . .
N9 H52C 3.0717 no . .
N10 H54A 3.0864 no . .
N10 H54B 3.0876 no . .
N10 H54C 3.0939 no . .
C1 H8A 3.2319 no . .
C1 H8B 3.0416 no . .
C1 H15C 3.5918 no . .
C1 H17A 3.4787 no . .
C1 H17C 3.1476 no . .
C1 H29 3.2493 no . .
C1 H44 3.4894 no . 2_667
C2 H1 3.1135 no . .
C2 H4 3.2820 no . .
C2 H6 3.2143 no . .
C2 H8A 2.7453 no . .
C2 H8B 2.8997 no . .
C2 H15C 3.4977 no . .
C2 H41B 3.1278 no . 2_667
C3 H1 3.0736 no . .
C3 H5 3.2230 no . .
C3 H7 3.3063 no . .
C3 H29 3.0468 no . .
C3 H41B 3.0638 no . 2_667
C3 H44 3.2606 no . 2_667
C4 H6 3.2620 no . .
C4 H29 3.5841 no . .
C4 H41B 3.1117 no . 2_667
C5 H7 3.2908 no . .
C5 H41B 3.1738 no . 2_667
C6 H4 3.2788 no . .
C6 H41B 3.2353 no . 2_667
C7 H5 3.2697 no . .
C7 H8A 2.9904 no . .
C7 H8B 3.3588 no . .
C7 H41A 3.4716 no . 2_667
C7 H41B 3.2376 no . 2_667
C8 H1 2.7904 no . .
C8 H7 3.0014 no . .
C8 H15A 3.5393 no . .
C8 H15B 3.5842 no . .
C8 H15C 2.3871 no . .
C8 H17C 2.4739 no . .
C9 H1 2.6455 no . .
C9 H13 3.2526 no . .
C9 H15A 3.1528 no . .
C9 H15B 3.1337 no . .
C9 H15C 2.5425 no . .
C9 H17A 3.1536 no . .
C9 H17B 3.1781 no . .
C9 H17C 2.6019 no . .
C10 H1 3.3739 no . .
C10 H8A 2.6080 no . .
C10 H8B 3.2712 no . .
C10 H18A 3.2632 no . .
C10 H18B 2.6038 no . .
C10 H19 3.3467 no . .
C11 H13 3.2414 no . .
C11 H15A 2.7748 no . .
C11 H15B 2.7780 no . .
C11 H15C 3.3193 no . .
C11 H16A 3.1537 no . .
C11 H16B 3.1625 no . .
C11 H16C 2.5845 no . .
C11 H19 2.6725 no . .
C12 H18A 2.5979 no . .
C12 H18B 3.2615 no . .
C12 H19 2.9042 no . .
C13 H16A 2.7447 no . .
C13 H16B 2.7417 no . .
C13 H16C 3.2930 no . .
C13 H17A 2.7427 no . .
C13 H17B 2.7376 no . .
C13 H17C 3.3014 no . .
C14 H1 2.8385 no . .
C14 H8A 3.2632 no . .
C14 H8B 2.6030 no . .
C15 H8A 2.5369 no . .
C15 H18B 2.5810 no . .
C15 H38 3.3930 no . 2_667
C16 H13 2.6264 no . .
C16 H18A 2.5524 no . .
C16 H19 3.2320 no . .
C17 H1 3.1240 no . .
C17 H8B 2.6018 no . .
C17 H13 2.6244 no . .
C18 H15A 2.8111 no . .
C18 H15B 2.9167 no . .
C18 H16A 3.5722 no . .
C18 H16C 2.4385 no . .
C18 H19 2.8030 no . .
C18 H25 2.9738 no . .
C19 H15B 3.3677 no . .
C19 H16B 3.5957 no . .
C19 H16C 3.1985 no . .
C19 H18A 3.0439 no . .
C19 H18B 3.2323 no . .
C19 H26 3.5546 no . 2_667
C19 H47 3.0722 no . .
C20 H18A 2.8705 no . .
C20 H18B 2.7263 no . .
C20 H19 3.1154 no . .
C20 H22 3.2776 no . .
C20 H24 3.2041 no . .
C20 H42A 3.1724 no . 2_667
C20 H47 3.4104 no . .
C21 H19 3.0933 no . .
C21 H23 3.2218 no . .
C21 H25 3.3035 no . .
C21 H26 3.3717 no . 2_667
C21 H42A 3.0124 no . 2_667
C21 H47 2.9301 no . .
C22 H24 3.2725 no . .
C22 H42A 3.0490 no . 2_667
C22 H47 3.5399 no . .
C23 H25 3.2828 no . .
C23 H42A 3.1799 no . 2_667
C24 H22 3.2918 no . .
C24 H42A 3.3143 no . 2_667
C25 H18A 3.3172 no . .
C25 H18B 2.9636 no . .
C25 H23 3.2597 no . .
C25 H42A 3.3634 no . 2_667
C25 H42B 3.5153 no . 2_667
C26 H1 3.5904 no . .
C26 H22 3.2106 no . 2_667
C26 H33A 3.1998 no . .
C26 H33B 3.0566 no . .
C26 H40A 3.1796 no . .
C26 H42A 3.0286 no . .
C27 H17A 3.4266 no . .
C27 H22 3.2630 no . 2_667
C27 H26 3.1053 no . .
C27 H29 3.2810 no . .
C27 H31 3.2155 no . .
C27 H33A 2.7378 no . .
C27 H33B 2.8267 no . .
C28 H1 3.3839 no . .
C28 H17A 3.4039 no . .
C28 H22 2.7864 no . 2_667
C28 H26 3.0792 no . .
C28 H30 3.2333 no . .
C28 H32 3.3096 no . .
C29 H22 3.2611 no . 2_667
C29 H31 3.2673 no . .
C30 H32 3.2828 no . .
C31 H29 3.2827 no . .
C32 H30 3.2640 no . .
C32 H33A 3.0208 no . .
C32 H33B 3.2505 no . .
C33 H26 2.7853 no . .
C33 H32 2.9862 no . .
C33 H40A 2.8691 no . .
C33 H40B 2.8318 no . .
C33 H42A 2.8316 no . .
C33 H42C 2.9566 no . .
C34 H26 2.6411 no . .
C34 H38 3.2489 no . .
C34 H40A 2.7474 no . .
C34 H40B 2.7680 no . .
C34 H40C 3.3080 no . .
C34 H42A 2.7547 no . .
C34 H42B 3.3331 no . .
C34 H42C 2.8430 no . .
C35 H26 3.2052 no . .
C35 H33A 2.6397 no . .
C35 H33B 3.2910 no . .
C35 H43A 3.2662 no . .
C35 H43B 2.6109 no . .
C35 H44 3.3294 no . .
C36 H38 3.2468 no . .
C36 H40A 3.1287 no . .
C36 H40B 3.1209 no . .
C36 H40C 2.5314 no . .
C36 H41A 3.3292 no . .
C36 H41B 2.7517 no . .
C36 H41C 2.8309 no . .
C36 H44 2.6988 no . .
C37 H43A 2.5718 no . .
C37 H43B 3.2373 no . .
C37 H44 3.0340 no . .
C38 H15B 3.3057 no . 2_667
C38 H41A 2.5481 no . .
C38 H41B 3.1626 no . .
C38 H41C 3.0936 no . .
C38 H42A 3.1554 no . .
C38 H42B 2.5424 no . .
C38 H42C 3.0991 no . .
C39 H26 2.9979 no . .
C39 H33A 3.2693 no . .
C39 H33B 2.6091 no . .
C40 H33A 2.6054 no . .
C40 H43B 2.5746 no . .
C41 H38 2.6383 no . .
C41 H43A 2.5044 no . .
C41 H44 3.4122 no . .
C42 H26 3.4008 no . .
C42 H33B 2.5628 no . .
C42 H38 2.6336 no . .
C43 H40A 3.5918 no . .
C43 H40B 3.5007 no . .
C43 H40C 2.3777 no . .
C43 H41B 2.8080 no . .
C43 H41C 2.9333 no . .
C43 H44 2.7985 no . .
C43 H50 2.9813 no . .
C44 H4 3.1552 no . 2_667
C44 H19 3.5625 no . .
C44 H40C 3.4181 no . .
C44 H41B 3.0690 no . .
C44 H43A 3.0384 no . .
C44 H43B 3.2327 no . .
C45 H4 3.2638 no . 2_667
C45 H16B 3.2968 no . .
C45 H40C 3.3982 no . .
C45 H43A 2.8600 no . .
C45 H43B 2.7251 no . .
C45 H44 3.1140 no . .
C45 H47 3.2845 no . .
C45 H49 3.2118 no . .
C46 H4 2.7938 no . 2_667
C46 H16B 3.3199 no . .
C46 H19 3.2646 no . .
C46 H44 3.0901 no . .
C46 H48 3.2299 no . .
C46 H50 3.3094 no . .
C47 H4 3.3126 no . 2_667
C47 H16B 3.5426 no . .
C47 H16C 3.4890 no . .
C47 H49 3.2766 no . .
C48 H50 3.2755 no . .
C49 H47 3.2921 no . .
C50 H16B 3.5093 no . .
C50 H43A 3.3052 no . .
C50 H43B 2.9790 no . .
C50 H48 3.2548 no . .
H1 H8A 3.5830 no . .
H1 H8B 3.3007 no . .
H1 H17A 2.9588 no . .
H1 H17C 3.0298 no . .
H4 H5 2.3217 no . .
H4 H47 3.5687 no . 2_667
H5 H6 2.3120 no . .
H6 H7 2.3584 no . .
H7 H8A 2.5921 no . .
H7 H8B 3.1001 no . .
H8A H15A 2.9937 no . .
H8A H15B 3.3222 no . .
H8A H15C 1.8527 no . .
H8A H17C 3.3835 no . .
H8B H15C 3.3003 no . .
H8B H17A 3.3645 no . .
H8B H17B 3.1015 no . .
H8B H17C 1.9300 no . .
H13 H16A 2.6812 no . .
H13 H16B 2.6526 no . .
H13 H16C 3.5598 no . .
H13 H17A 2.6588 no . .
H13 H17B 2.6586 no . .
H13 H17C 3.5608 no . .
H13 H40A 3.3528 no . .
H15A H18B 2.1649 no . .
H15A H38 3.5383 no . 2_667
H15B H18B 2.6709 no . .
H15B H19 3.4587 no . .
H15B H38 2.8645 no . 2_667
H15B H42B 3.3247 no . 2_667
H15C H18B 3.5282 no . .
H15C H38 3.2544 no . 2_667
H15C H41A 3.2711 no . 2_667
H16A H18A 3.0327 no . .
H16B H18A 3.3252 no . .
H16B H19 3.1082 no . .
H16C H18A 1.8704 no . .
H16C H18B 3.3366 no . .
H16C H19 3.1055 no . .
H17A H40A 3.4519 no . .
H18A H19 3.3153 no . .
H18A H25 3.0474 no . .
H18B H19 3.5923 no . .
H18B H25 2.5658 no . .
H19 H47 3.4997 no . .
H22 H23 2.3417 no . .
H22 H29 3.4967 no . 2_667
H22 H42A 3.5099 no . 2_667
H23 H24 2.3221 no . .
H24 H25 2.3271 no . .
H26 H33A 3.5438 no . .
H26 H33B 3.3453 no . .
H26 H40A 3.2055 no . .
H26 H42A 2.8390 no . .
H29 H30 2.3437 no . .
H30 H31 2.3138 no . .
H31 H32 2.3351 no . .
H32 H33A 2.6426 no . .
H32 H33B 2.9785 no . .
H33A H40A 2.6526 no . .
H33A H40B 2.2104 no . .
H33A H40C 3.5599 no . .
H33B H42A 2.4777 no . .
H33B H42B 3.5370 no . .
H33B H42C 2.2949 no . .
H38 H41A 2.3121 no . .
H38 H41B 3.3456 no . .
H38 H41C 3.2523 no . .
H38 H42A 3.3412 no . .
H38 H42B 2.3040 no . .
H38 H42C 3.2479 no . .
H40A H43B 3.3930 no . .
H40B H43B 2.9818 no . .
H40C H43A 3.3196 no . .
H40C H43B 1.9257 no . .
H41A H43A 3.4793 no . .
H41B H43A 2.4068 no . .
H41B H44 2.8353 no . .
H41C H43A 2.2500 no . .
H43A H44 3.3100 no . .
H43A H50 3.0451 no . .
H43B H44 3.5889 no . .
H43B H50 2.5757 no . .
H47 H48 2.3401 no . .
H48 H49 2.3224 no . .
H49 H50 2.3251 no . .
Cl1A H7 3.5080 no . 1_554
Cl1A H8A 3.4063 no . 1_554
Cl1A H18A 3.2308 no . 2_567
Cl1A H33A 3.5650 no . .
Cl1A H33B 3.5974 no . .
Cl1A H52C 3.2873 no . 2_566
Cl1A H54B 3.2786 no . .
Cl2B H7 3.5882 no . 1_554
Cl2B H8A 3.5142 no . 1_554
Cl2B H18A 3.1327 no . 2_567
Cl2B H32 3.5607 no . .
Cl2B H33A 3.5255 no . .
Cl2B H33B 3.5916 no . .
Cl2B H52C 3.3238 no . 2_566
Cl2B H54B 3.2743 no . .
O9A H7 3.3544 no . 1_554
O9A H8A 3.2132 no . 1_554
O9A H15A 3.2344 no . 1_554
O9A H15C 2.8121 no . 1_554
O9A H33A 3.3299 no . .
O9A H33B 2.9185 no . .
O9A H41A 3.0281 no . 2_666
O9A H42C 3.5995 no . .
O9A H52C 2.8101 no . 2_566
O10A H16A 3.1725 no . 2_567
O10A H16C 3.0027 no . 2_567
O10A H18A 2.4396 no . 2_567
O10A H18B 3.4229 no . 2_567
O10A H32 2.5097 no . .
O10A H33A 2.6562 no . .
O10A H33B 3.1580 no . .
O10A H52A 3.4026 no . 2_566
O10A H52C 3.3821 no . 2_566
O11A H7 2.6917 no . 1_554
O11A H8A 3.4629 no . 1_554
O11A H30 3.1050 no . 2_557
O11A H49 2.7056 no . 1_545
O11A H54B 2.5626 no . .
O12A H8A 3.0049 no . 1_554
O12A H15A 3.3422 no . 1_554
O12A H15C 3.3945 no . 1_554
O12A H18A 3.0093 no . 2_567
O12A H18B 2.8206 no . 2_567
O12A H25 3.4729 no . 2_567
O12A H52A 3.4240 no . 2_566
O12A H52B 2.7435 no . .
O12A H52B 3.1085 no . 2_566
O12A H52C 3.1667 no . 2_566
O12A H54B 2.9052 no . .
O13B H16A 3.3127 no . 2_567
O13B H16C 3.3188 no . 2_567
O13B H18A 2.5920 no . 2_567
O13B H18B 3.2628 no . 2_567
O13B H32 3.1123 no . .
O13B H33A 2.4496 no . .
O13B H33B 3.0742 no . .
O13B H40B 3.5262 no . .
O13B H52A 2.6196 no . 2_566
O13B H52B 3.2543 no . 2_566
O13B H52C 2.5331 no . 2_566
O14B H18A 3.0182 no . 2_567
O14B H30 2.5737 no . 2_557
O14B H31 3.3339 no . 2_557
O14B H32 3.1430 no . .
O14B H49 2.8564 no . 1_545
O14B H54B 2.8324 no . .
O15B H7 2.8517 no . 1_554
O15B H8A 3.2516 no . 1_554
O15B H15C 3.1992 no . 1_554
O15B H33B 3.0496 no . .
O15B H41A 3.0496 no . 2_666
O15B H52C 3.5299 no . 2_566
O16B H7 3.5872 no . 1_554
O16B H8A 2.6489 no . 1_554
O16B H15A 3.3613 no . 1_554
O16B H15C 3.2081 no . 1_554
O16B H18A 3.3445 no . 2_567
O16B H18B 3.1946 no . 2_567
O16B H25 3.5584 no . 2_567
O16B H52B 2.9505 no . .
O16B H52B 3.4394 no . 2_566
O16B H52C 3.4332 no . 2_566
O16B H54B 2.6429 no . .
N9 H25 2.8596 no . 2_567
N9 H43A 2.9295 no . 2_566
N9 H43B 2.5886 no . 2_566
N9 H54A 2.7932 no . .
N9 H54B 2.9975 no . .
N9 H54C 3.3248 no . .
N10 H7 3.2356 no . 1_554
N10 H8B 2.6452 no . 2_557
N10 H17B 3.5728 no . 2_557
N10 H17C 2.5892 no . 2_557
N10 H30 3.5563 no . 2_557
N10 H49 3.1939 no . 1_545
N10 H50 2.6775 no . 1_545
N10 H54A 2.6065 no . 2_556
C2 H54C 3.3506 no . 2_557
C3 H24 3.5752 no . 1_545
C3 H54C 3.4669 no . 2_557
C4 H23 3.4075 no . 1_545
C4 H24 2.8526 no . 1_545
C4 H54C 3.5496 no . 2_557
C5 H5 3.0778 no . 2_658
C5 H24 3.1048 no . 1_545
C5 H43A 3.4925 no . 1_546
C5 H54C 3.5041 no . 2_557
C6 H5 3.5163 no . 2_658
C6 H43A 3.5809 no . 1_546
C6 H50 3.3181 no . 1_546
C6 H54A 3.5552 no . 2_557
C6 H54C 3.4203 no . 2_557
C7 H54A 3.5523 no . 2_557
C7 H54C 3.3695 no . 2_557
C9 H52A 3.1722 no . 1_556
C10 H52A 2.9326 no . 1_556
C11 H52A 2.8800 no . 1_556
C12 H40B 3.1311 no . 2_567
C12 H52A 3.1850 no . 1_556
C13 H13 3.5592 no . 2_567
C13 H40B 2.8123 no . 2_567
C13 H40C 3.3415 no . 2_567
C13 H52A 3.4429 no . 1_556
C14 H40B 3.3714 no . 2_567
C14 H40C 3.5337 no . 2_567
C14 H52A 3.4365 no . 1_556
C15 H52B 3.5112 no . 2_567
C15 H52C 3.4636 no . 2_567
C16 H32 3.3946 no . 2_567
C16 H40B 3.4827 no . 2_567
C17 H40C 3.4238 no . 2_567
C17 H50 3.3544 no . 2_567
C18 H52A 3.5223 no . 1_556
C22 H22 3.4615 no . 2_677
C23 H4 3.3210 no . 1_565
C23 H47 3.4012 no . 2_677
C24 H4 3.3591 no . 1_565
C24 H29 3.1805 no . 1_565
C24 H54C 3.1696 no . 2_567
C25 H54B 3.3840 no . 2_567
C25 H54C 3.2971 no . 2_567
C27 H16A 3.5246 no . 2_567
C29 H54C 3.4443 no . 2_557
C30 H49 3.4551 no . 2_567
C31 H31 3.3321 no . 2_557
C31 H48 2.9030 no . 1_545
C31 H49 3.2793 no . 2_567
C32 H16A 3.0880 no . 2_567
C32 H48 2.8757 no . 1_545
C34 H52C 3.5712 no . 2_566
C35 H52C 3.5992 no . 2_566
C37 H42B 3.4981 no . 2_666
C37 H42C 3.2494 no . 2_666
C38 H42B 3.3357 no . 2_666
C38 H42C 3.1057 no . 2_666
C39 H38 3.4311 no . 2_666
C40 H13 3.1824 no . 2_567
C40 H16A 3.5370 no . 2_567
C40 H17B 3.4074 no . 2_567
C40 H52A 3.5086 no . 2_566
C41 H5 3.4682 no . 1_564
C41 H42C 2.9624 no . 2_666
C42 H38 3.2920 no . 2_666
C42 H41A 3.5217 no . 2_666
C42 H41C 3.4548 no . 2_666
C45 H6 3.2509 no . 1_564
C45 H17B 3.5941 no . 2_567
C46 H23 3.5418 no . 2_677
C47 H23 2.9206 no . 2_677
C48 H23 3.5373 no . 2_677
C48 H31 3.4741 no . 2_567
C49 H6 3.2702 no . 1_564
C49 H31 3.3315 no . 2_567
C50 H6 2.6927 no . 1_564
C50 H17B 3.1047 no . 2_567
C51 H25 3.2760 no . 2_567
C51 H40B 3.4325 no . 2_566
C51 H43B 3.0780 no . 2_566
C51 H54B 3.5595 no . .
C52 H15A 2.9734 no . 2_567
C52 H40B 3.2451 no . 2_566
C52 H52B 3.4772 no . 2_566
C53 H7 3.2918 no . 1_554
C53 H8B 3.2489 no . 2_557
C53 H17C 3.3504 no . 2_557
C53 H29 3.5820 no . 2_557
C53 H30 3.1310 no . 2_557
C53 H54A 3.2417 no . 2_556
C54 H24 3.4292 no . 2_567
C54 H25 3.1519 no . 2_567
C54 H29 3.4789 no . 2_557
C54 H30 3.1772 no . 2_557
H4 C23 3.3210 no . 1_545
H4 C24 3.3591 no . 1_545
H4 H23 2.6649 no . 1_545
H4 H24 2.7446 no . 1_545
H5 C5 3.0778 no . 2_658
H5 C6 3.5163 no . 2_658
H5 C41 3.4682 no . 1_546
H5 H5 2.6673 no . 2_658
H5 H6 3.4540 no . 2_658
H5 H24 3.1604 no . 1_545
H5 H41B 3.2450 no . 1_546
H5 H41C 2.8040 no . 1_546
H5 H43A 2.9062 no . 1_546
H6 C45 3.2509 no . 1_546
H6 C49 3.2702 no . 1_546
H6 C50 2.6927 no . 1_546
H6 H5 3.4540 no . 2_658
H6 H43A 3.0866 no . 1_546
H6 H49 3.4625 no . 1_546
H6 H50 2.4900 no . 1_546
H7 Cl1A 3.5080 no . 1_556
H7 Cl2B 3.5882 no . 1_556
H7 O9A 3.3544 no . 1_556
H7 O11A 2.6917 no . 1_556
H7 O15B 2.8517 no . 1_556
H7 O16B 3.5872 no . 1_556
H7 N10 3.2356 no . 1_556
H7 C53 3.2918 no . 1_556
H8A Cl1A 3.4063 no . 1_556
H8A Cl2B 3.5142 no . 1_556
H8A O9A 3.2132 no . 1_556
H8A O11A 3.4629 no . 1_556
H8A O12A 3.0049 no . 1_556
H8A O15B 3.2516 no . 1_556
H8A O16B 2.6489 no . 1_556
H8B N10 2.6452 no . 2_557
H8B C53 3.2489 no . 2_557
H8B H54A 3.0220 no . 1_556
H13 C13 3.5592 no . 2_567
H13 C40 3.1824 no . 2_567
H13 H13 2.6100 no . 2_567
H13 H40A 3.1769 no . 2_567
H13 H40B 2.7832 no . 2_567
H13 H40C 3.0598 no . 2_567
H15A O9A 3.2344 no . 1_556
H15A O12A 3.3422 no . 1_556
H15A O16B 3.3613 no . 1_556
H15A C52 2.9734 no . 2_567
H15A H52A 3.4774 no . 1_556
H15A H52B 3.2277 no . 1_556
H15A H52B 2.5419 no . 2_567
H15A H52C 2.6066 no . 2_567
H15C O9A 2.8121 no . 1_556
H15C O12A 3.3945 no . 1_556
H15C O15B 3.1992 no . 1_556
H15C O16B 3.2081 no . 1_556
H15C H52C 3.5984 no . 2_567
H16A O10A 3.1725 no . 2_567
H16A O13B 3.3127 no . 2_567
H16A C27 3.5246 no . 2_567
H16A C32 3.0880 no . 2_567
H16A C40 3.5370 no . 2_567
H16A H17A 3.1444 no . 2_567
H16A H32 2.7455 no . 2_567
H16A H33A 2.8726 no . 2_567
H16A H40A 3.2955 no . 2_567
H16A H40B 2.8811 no . 2_567
H16B H17A 3.3698 no . 2_567
H16B H17B 3.0887 no . 2_567
H16C O10A 3.0027 no . 2_567
H16C O13B 3.3188 no . 2_567
H16C H32 3.1658 no . 2_567
H17A H16A 3.1444 no . 2_567
H17A H16B 3.3698 no . 2_567
H17B N10 3.5728 no . 2_557
H17B C40 3.4074 no . 2_567
H17B C45 3.5941 no . 2_567
H17B C50 3.1047 no . 2_567
H17B H16B 3.0887 no . 2_567
H17B H40B 3.4118 no . 2_567
H17B H40C 2.6006 no . 2_567
H17B H43B 2.9444 no . 2_567
H17B H50 2.7144 no . 2_567
H17C N10 2.5892 no . 2_557
H17C C53 3.3504 no . 2_557
H17C H50 3.1219 no . 2_567
H18A Cl1A 3.2308 no . 2_567
H18A Cl2B 3.1327 no . 2_567
H18A O10A 2.4396 no . 2_567
H18A O12A 3.0093 no . 2_567
H18A O13B 2.5920 no . 2_567
H18A O14B 3.0182 no . 2_567
H18A O16B 3.3445 no . 2_567
H18A H52A 3.5526 no . 1_556
H18B O10A 3.4229 no . 2_567
H18B O12A 2.8206 no . 2_567
H18B O13B 3.2628 no . 2_567
H18B O16B 3.1946 no . 2_567
H18B H52A 3.3946 no . 1_556
H18B H52B 3.0604 no . 2_567
H22 C22 3.4615 no . 2_677
H22 H22 3.3833 no . 2_677
H22 H47 3.3592 no . 2_677
H23 C4 3.4075 no . 1_565
H23 C46 3.5418 no . 2_677
H23 C47 2.9206 no . 2_677
H23 C48 3.5373 no . 2_677
H23 H4 2.6649 no . 1_565
H23 H47 2.5891 no . 2_677
H24 C3 3.5752 no . 1_565
H24 C4 2.8526 no . 1_565
H24 C5 3.1048 no . 1_565
H24 C54 3.4292 no . 2_567
H24 H4 2.7446 no . 1_565
H24 H5 3.1604 no . 1_565
H24 H29 3.0463 no . 1_565
H24 H41C 3.5772 no . 1_556
H24 H54B 3.5597 no . 2_567
H24 H54C 2.5770 no . 2_567
H25 O12A 3.4729 no . 2_567
H25 O16B 3.5584 no . 2_567
H25 N9 2.8596 no . 2_567
H25 C51 3.2760 no . 2_567
H25 C54 3.1519 no . 2_567
H25 H30 3.4196 no . 1_565
H25 H54B 2.6103 no . 2_567
H25 H54C 2.8565 no . 2_567
H29 C24 3.1805 no . 1_545
H29 C53 3.5820 no . 2_557
H29 C54 3.4789 no . 2_557
H29 H24 3.0463 no . 1_545
H29 H54C 2.7611 no . 2_557
H30 O11A 3.1050 no . 2_557
H30 O14B 2.5737 no . 2_557
H30 N10 3.5563 no . 2_557
H30 C53 3.1310 no . 2_557
H30 C54 3.1772 no . 2_557
H30 H25 3.4196 no . 1_545
H30 H49 3.1770 no . 2_567
H30 H54B 2.8695 no . 2_557
H30 H54C 3.0554 no . 2_557
H31 O14B 3.3339 no . 2_557
H31 C31 3.3321 no . 2_557
H31 C48 3.4741 no . 2_567
H31 C49 3.3315 no . 2_567
H31 H31 2.5318 no . 2_557
H31 H32 3.4059 no . 2_557
H31 H48 2.9503 no . 1_545
H31 H48 3.1114 no . 2_567
H31 H49 2.8318 no . 2_567
H32 Cl2B 3.5607 no . .
H32 O10A 2.5097 no . .
H32 O13B 3.1123 no . .
H32 O14B 3.1430 no . .
H32 C16 3.3946 no . 2_567
H32 H16A 2.7455 no . 2_567
H32 H16C 3.1658 no . 2_567
H32 H31 3.4059 no . 2_557
H32 H48 2.9010 no . 1_545
H33A Cl1A 3.5650 no . .
H33A Cl2B 3.5255 no . .
H33A O9A 3.3299 no . .
H33A O10A 2.6562 no . .
H33A O13B 2.4496 no . .
H33A H16A 2.8726 no . 2_567
H33A H52A 3.3947 no . 2_566
H33A H52C 3.2270 no . 2_566
H33B Cl1A 3.5974 no . .
H33B Cl2B 3.5916 no . .
H33B O9A 2.9185 no . .
H33B O10A 3.1580 no . .
H33B O13B 3.0742 no . .
H33B O15B 3.0496 no . .
H38 C39 3.4311 no . 2_666
H38 C42 3.2920 no . 2_666
H38 H38 3.5715 no . 2_666
H38 H42B 3.3243 no . 2_666
H38 H42C 2.7332 no . 2_666
H40A H13 3.1769 no . 2_567
H40A H16A 3.2955 no . 2_567
H40B O13B 3.5262 no . .
H40B C12 3.1311 no . 2_567
H40B C13 2.8123 no . 2_567
H40B C14 3.3714 no . 2_567
H40B C16 3.4827 no . 2_567
H40B C51 3.4325 no . 2_566
H40B C52 3.2451 no . 2_566
H40B H13 2.7832 no . 2_567
H40B H16A 2.8811 no . 2_567
H40B H17B 3.4118 no . 2_567
H40B H52A 2.6693 no . 2_566
H40B H52C 3.2626 no . 2_566
H40C C13 3.3415 no . 2_567
H40C C14 3.5337 no . 2_567
H40C C17 3.4238 no . 2_567
H40C H13 3.0598 no . 2_567
H40C H17B 2.6006 no . 2_567
H41A O9A 3.0281 no . 2_666
H41A O15B 3.0496 no . 2_666
H41A C42 3.5217 no . 2_666
H41A H42C 2.5936 no . 2_666
H41B H5 3.2450 no . 1_564
H41C C42 3.4548 no . 2_666
H41C H5 2.8040 no . 1_564
H41C H24 3.5772 no . 1_554
H41C H42B 3.3579 no . 2_666
H41C H42C 2.7426 no . 2_666
H42B C37 3.4981 no . 2_666
H42B C38 3.3357 no . 2_666
H42B H38 3.3243 no . 2_666
H42B H41C 3.3579 no . 2_666
H42C O9A 3.5995 no . .
H42C C37 3.2494 no . 2_666
H42C C38 3.1057 no . 2_666
H42C C41 2.9624 no . 2_666
H42C H38 2.7332 no . 2_666
H42C H41A 2.5936 no . 2_666
H42C H41C 2.7426 no . 2_666
H43A N9 2.9295 no . 2_566
H43A C5 3.4925 no . 1_564
H43A C6 3.5809 no . 1_564
H43A H5 2.9062 no . 1_564
H43A H6 3.0866 no . 1_564
H43B N9 2.5886 no . 2_566
H43B C51 3.0780 no . 2_566
H43B H17B 2.9444 no . 2_567
H47 C23 3.4012 no . 2_677
H47 H22 3.3592 no . 2_677
H47 H23 2.5891 no . 2_677
H48 C31 2.9030 no . 1_565
H48 C32 2.8757 no . 1_565
H48 H31 2.9503 no . 1_565
H48 H31 3.1114 no . 2_567
H48 H32 2.9010 no . 1_565
H49 O11A 2.7056 no . 1_565
H49 O14B 2.8564 no . 1_565
H49 N10 3.1939 no . 1_565
H49 C30 3.4551 no . 2_567
H49 C31 3.2793 no . 2_567
H49 H6 3.4625 no . 1_564
H49 H30 3.1770 no . 2_567
H49 H31 2.8318 no . 2_567
H50 N10 2.6775 no . 1_565
H50 C6 3.3181 no . 1_564
H50 C17 3.3544 no . 2_567
H50 H6 2.4900 no . 1_564
H50 H17B 2.7144 no . 2_567
H50 H17C 3.1219 no . 2_567
H52A O10A 3.4026 no . 2_566
H52A O12A 3.4240 no . 2_566
H52A O13B 2.6196 no . 2_566
H52A C9 3.1722 no . 1_554
H52A C10 2.9326 no . 1_554
H52A C11 2.8800 no . 1_554
H52A C12 3.1850 no . 1_554
H52A C13 3.4429 no . 1_554
H52A C14 3.4365 no . 1_554
H52A C18 3.5223 no . 1_554
H52A C40 3.5086 no . 2_566
H52A H15A 3.4774 no . 1_554
H52A H18A 3.5526 no . 1_554
H52A H18B 3.3946 no . 1_554
H52A H33A 3.3947 no . 2_566
H52A H40B 2.6693 no . 2_566
H52B O12A 2.7435 no . .
H52B O12A 3.1085 no . 2_566
H52B O13B 3.2543 no . 2_566
H52B O16B 2.9505 no . .
H52B O16B 3.4394 no . 2_566
H52B C15 3.5112 no . 2_567
H52B C52 3.4772 no . 2_566
H52B H15A 3.2277 no . 1_554
H52B H15A 2.5419 no . 2_567
H52B H18B 3.0604 no . 2_567
H52B H52B 2.5669 no . 2_566
H52C Cl1A 3.2873 no . 2_566
H52C Cl2B 3.3238 no . 2_566
H52C O9A 2.8101 no . 2_566
H52C O10A 3.3821 no . 2_566
H52C O12A 3.1667 no . 2_566
H52C O13B 2.5331 no . 2_566
H52C O15B 3.5299 no . 2_566
H52C O16B 3.4332 no . 2_566
H52C C15 3.4636 no . 2_567
H52C C34 3.5712 no . 2_566
H52C C35 3.5992 no . 2_566
H52C H15A 2.6066 no . 2_567
H52C H15C 3.5984 no . 2_567
H52C H33A 3.2270 no . 2_566
H52C H40B 3.2626 no . 2_566
H54A N9 2.7932 no . .
H54A N10 2.6065 no . 2_556
H54A C6 3.5552 no . 2_557
H54A C7 3.5523 no . 2_557
H54A C53 3.2417 no . 2_556
H54A H8B 3.0220 no . 1_554
H54B Cl1A 3.2786 no . .
H54B Cl2B 3.2743 no . .
H54B O11A 2.5626 no . .
H54B O12A 2.9052 no . .
H54B O14B 2.8324 no . .
H54B O16B 2.6429 no . .
H54B N9 2.9975 no . .
H54B C25 3.3840 no . 2_567
H54B C51 3.5595 no . .
H54B H24 3.5597 no . 2_567
H54B H25 2.6103 no . 2_567
H54B H30 2.8695 no . 2_557
H54C N9 3.3248 no . .
H54C C2 3.3506 no . 2_557
H54C C3 3.4669 no . 2_557
H54C C4 3.5496 no . 2_557
H54C C5 3.5041 no . 2_557
H54C C6 3.4203 no . 2_557
H54C C7 3.3695 no . 2_557
H54C C24 3.1696 no . 2_567
H54C C25 3.2971 no . 2_567
H54C C29 3.4443 no . 2_557
H54C H24 2.5770 no . 2_567
H54C H25 2.8565 no . 2_567
H54C H29 2.7611 no . 2_557
H54C H30 3.0554 no . 2_557

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 854021'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1-SO4

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C100 H112 Cu2 N16 O16 S2'
_chemical_formula_moiety         'C100 H112 Cu2 N16 O16 S2'
_chemical_formula_weight         1985.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.508(15)
_cell_length_b                   24.484(19)
_cell_length_c                   13.377(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.072(7)
_cell_angle_gamma                90.0000
_cell_volume                     5164(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6425
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.65
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084.00
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            17632
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5174
_reflns_number_gt                3846
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2413
_refine_ls_number_restraints     37
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5173
_refine_ls_number_parameters     357
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[?²(Fo²)+(0.1065P)²+16.4671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.020
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.0000 0.13522(3) 1.0000 0.0429(3) Uani 1.0 4 d . . .
S1 S 0.9768(4) 0.0000 1.0087(5) 0.0851(15) Uani 0.5000 4 d . . .
S2 S 0.5550(8) 0.0000 0.0507(12) 0.259(8) Uani 0.5000 4 d . . .
O1 O 1.0061(19) 0.0484(3) 0.986(3) 0.069(4) Uani 0.5000 8 d . . .
O2 O 0.8853(6) 0.0000 0.9000(12) 0.091(4) Uani 0.5000 4 d . . .
O3 O 0.9890(10) 0.0000 1.1274(11) 0.097(5) Uani 0.5000 4 d . . .
O4 O 0.4747(10) 0.0000 0.038(2) 0.265(8) Uani 0.5000 4 d . . .
O5 O 0.5723(13) -0.0554(3) 0.028(3) 0.263(9) Uani 0.2500 8 d . . .
O6 O 0.5484(14) 0.0381(8) -0.040(3) 0.263(8) Uani 0.2500 8 d . . .
O7 O 0.6243(12) 0.0174(11) 0.1766(15) 0.261(8) Uani 0.2500 8 d . . .
O8 O 0.6525(7) 0.1271(5) 0.2242(10) 0.171(4) Uiso 0.8125 8 d . . .
O9 O 0.4809(11) 0.0000 -0.2861(16) 0.204(6) Uiso 0.8750 4 d . . .
O10 O 0.5461(13) -0.1456(8) -0.056(2) 0.175(7) Uiso 0.4375 8 d . . .
O11 O 0.492(2) -0.1103(14) 0.205(3) 0.191(11) Uiso 0.3125 8 d . . .
N1 N 1.1040(3) 0.14635(15) 1.0040(4) 0.0466(9) Uani 1.0 8 d . . .
N2 N 1.2029(3) 0.12670(15) 0.9785(4) 0.0499(9) Uani 1.0 8 d . . .
N3 N 0.9261(3) 0.14050(15) 0.8152(4) 0.0467(9) Uani 1.0 8 d . . .
N4 N 0.8113(3) 0.12472(16) 0.6261(4) 0.0525(10) Uani 1.0 8 d . . .
C1 C 1.1269(3) 0.11390(19) 0.9512(5) 0.0509(11) Uani 1.0 8 d . . .
C2 C 1.2327(3) 0.17101(18) 1.0563(4) 0.0469(10) Uani 1.0 8 d . . .
C3 C 1.1697(3) 0.18333(17) 1.0706(4) 0.0463(10) Uani 1.0 8 d . . .
C4 C 1.1792(4) 0.22780(19) 1.1423(5) 0.0561(12) Uani 1.0 8 d . . .
C5 C 1.2531(4) 0.2569(2) 1.1980(5) 0.0657(14) Uani 1.0 8 d . . .
C6 C 1.3166(4) 0.2431(3) 1.1845(5) 0.0652(14) Uani 1.0 8 d . . .
C7 C 1.3076(4) 0.1998(2) 1.1140(5) 0.0587(12) Uani 1.0 8 d . . .
C8 C 1.2471(4) 0.1016(2) 0.9313(6) 0.0621(13) Uani 1.0 8 d . . .
C9 C 1.2078(3) 0.04944(19) 0.8617(5) 0.0520(11) Uani 1.0 8 d . . .
C10 C 1.2343(4) 0.0000 0.9270(6) 0.0526(15) Uani 1.0 4 d . . .
C11 C 1.2911(6) 0.0000 1.0662(8) 0.084(3) Uani 1.0 4 d . . .
C12 C 1.1513(4) 0.0495(2) 0.7342(5) 0.0593(13) Uani 1.0 8 d . . .
C13 C 1.1209(5) 0.1016(3) 0.6605(7) 0.095(3) Uani 1.0 8 d . . .
C14 C 1.1238(5) 0.0000 0.6738(7) 0.0638(18) Uani 1.0 4 d . . .
C15 C 0.8595(3) 0.10936(19) 0.7457(4) 0.0508(11) Uani 1.0 8 d . . .
C16 C 0.8493(3) 0.16960(19) 0.6175(5) 0.0521(11) Uani 1.0 8 d . . .
C17 C 0.9212(3) 0.17973(18) 0.7352(4) 0.0496(10) Uani 1.0 8 d . . .
C18 C 0.9721(4) 0.2246(2) 0.7582(6) 0.0641(13) Uani 1.0 8 d . . .
C19 C 0.9490(4) 0.2567(3) 0.6582(6) 0.0766(17) Uani 1.0 8 d . . .
C20 C 0.8767(4) 0.2455(3) 0.5397(6) 0.0746(16) Uani 1.0 8 d . . .
C21 C 0.8259(4) 0.2020(3) 0.5168(5) 0.0652(14) Uani 1.0 8 d . . .
C22 C 0.7295(4) 0.1023(3) 0.5237(5) 0.0687(15) Uani 1.0 8 d . . .
C23 C 0.7068(3) 0.04913(19) 0.5545(4) 0.0535(11) Uani 1.0 8 d . . .
C24 C 0.7336(4) 0.0000 0.5356(6) 0.0536(16) Uani 1.0 4 d . . .
C25 C 0.7885(7) 0.0000 0.4913(10) 0.090(3) Uani 1.0 4 d . . .
C26 C 0.6564(3) 0.0490(2) 0.5964(5) 0.0595(13) Uani 1.0 8 d . . .
C27 C 0.6266(5) 0.1020(3) 0.6186(7) 0.091(2) Uani 1.0 8 d . . .
C28 C 0.6329(5) 0.0000 0.6172(7) 0.0637(18) Uani 1.0 4 d . . .
H1 H 1.0940 0.0849 0.9002 0.0611 Uiso 1.0 8 calc R . .
H4 H 1.1373 0.2374 1.1521 0.0673 Uiso 1.0 8 calc R . .
H5 H 1.2613 0.2869 1.2465 0.0788 Uiso 1.0 8 calc R . .
H6 H 1.3660 0.2638 1.2244 0.0782 Uiso 1.0 8 calc R . .
H7 H 1.3498 0.1901 1.1052 0.0705 Uiso 1.0 8 calc R . .
H8A H 1.3054 0.0944 1.0005 0.0746 Uiso 1.0 8 calc R . .
H8B H 1.2482 0.1275 0.8773 0.0746 Uiso 1.0 8 calc R . .
H11A H 1.3493 0.0000 1.0951 0.1011 Uiso 1.0 4 calc R . .
H11B H 1.2801 -0.0320 1.0961 0.1011 Uiso 0.5000 8 calc R . .
H11C H 1.2801 0.0320 1.0961 0.1011 Uiso 0.5000 8 calc R . .
H13A H 1.1006 0.1260 0.6939 0.1144 Uiso 1.0 8 calc R . .
H13B H 1.0758 0.0936 0.5758 0.1144 Uiso 1.0 8 calc R . .
H13C H 1.1669 0.1185 0.6646 0.1144 Uiso 1.0 8 calc R . .
H14 H 1.0849 0.0000 0.5881 0.0765 Uiso 1.0 4 calc R . .
H15 H 0.8468 0.0797 0.7756 0.0610 Uiso 1.0 8 calc R . .
H18 H 1.0197 0.2326 0.8374 0.0769 Uiso 1.0 8 calc R . .
H19 H 0.9825 0.2866 0.6700 0.0919 Uiso 1.0 8 calc R . .
H20 H 0.8628 0.2683 0.4747 0.0895 Uiso 1.0 8 calc R . .
H21 H 0.7779 0.1944 0.4376 0.0782 Uiso 1.0 8 calc R . .
H22A H 0.7311 0.0966 0.4533 0.0824 Uiso 1.0 8 calc R . .
H22B H 0.6854 0.1289 0.4997 0.0824 Uiso 1.0 8 calc R . .
H25A H 0.7534 0.0000 0.4026 0.1084 Uiso 1.0 4 calc R . .
H25B H 0.8237 -0.0320 0.5215 0.1084 Uiso 0.5000 8 calc R . .
H25C H 0.8237 0.0320 0.5215 0.1084 Uiso 0.5000 8 calc R . .
H27A H 0.6697 0.1294 0.6481 0.1095 Uiso 1.0 8 calc R . .
H27B H 0.6158 0.0960 0.6791 0.1095 Uiso 1.0 8 calc R . .
H27C H 0.5755 0.1141 0.5425 0.1095 Uiso 1.0 8 calc R . .
H28 H 0.5998 0.0000 0.6464 0.0765 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O1 2.143(8) yes . .
Cu1 O1 2.143(8) yes . 2_757
Cu1 N1 2.016(6) yes . .
Cu1 N1 2.016(6) yes . 2_757
Cu1 N3 2.003(4) yes . .
Cu1 N3 2.003(4) yes . 2_757
S1 O1 1.42(3) yes . .
S1 O1 1.222(11) yes . 2_757
S1 O1 1.222(11) yes . 3_757
S1 O1 1.42(3) yes . 4_555
S1 O2 1.498(10) yes . .
S1 O3 1.460(19) yes . .
S2 S2 1.737(18) yes . 2_655
S2 O4 1.47(3) yes . .
S2 O4 0.97(3) yes . 2_655
S2 O5 1.471(19) yes . .
S2 O5 1.471(19) yes . 4_555
S2 O6 1.47(3) yes . .
S2 O6 2.15(4) yes . 2_655
S2 O6 2.15(4) yes . 3_655
S2 O6 1.47(3) yes . 4_555
S2 O7 1.472(19) yes . .
S2 O7 1.472(19) yes . 4_555
O1 O1 0.55(6) yes . 2_757
O4 O5 1.583(14) yes . 2_655
O4 O5 1.583(14) yes . 3_655
O4 O6 1.04(3) yes . 2_655
O4 O6 1.04(3) yes . 3_655
O5 O6 0.85(4) yes . 4_555
O7 O7 0.85(4) yes . 4_555
N1 C1 1.304(8) yes . .
N1 C3 1.383(6) yes . .
N2 C1 1.339(8) yes . .
N2 C2 1.374(6) yes . .
N2 C8 1.471(11) yes . .
N3 C15 1.308(6) yes . .
N3 C17 1.398(7) yes . .
N4 C15 1.346(6) yes . .
N4 C16 1.368(8) yes . .
N4 C22 1.466(6) yes . .
C2 C3 1.383(10) yes . .
C2 C7 1.378(7) yes . .
C3 C4 1.390(8) yes . .
C4 C5 1.370(9) yes . .
C5 C6 1.394(12) yes . .
C6 C7 1.359(9) yes . .
C8 C9 1.498(7) yes . .
C9 C10 1.401(6) yes . .
C9 C12 1.383(8) yes . .
C10 C11 1.505(11) yes . .
C12 C13 1.504(9) yes . .
C12 C14 1.378(6) yes . .
C16 C17 1.381(6) yes . .
C16 C21 1.388(9) yes . .
C17 C18 1.389(8) yes . .
C18 C19 1.378(10) yes . .
C19 C20 1.395(8) yes . .
C20 C21 1.360(9) yes . .
C22 C23 1.509(9) yes . .
C23 C24 1.393(8) yes . .
C23 C26 1.389(11) yes . .
C24 C25 1.50(2) yes . .
C26 C27 1.521(11) yes . .
C26 C28 1.371(9) yes . .
C1 H1 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C11 H11A 0.959 no . .
C11 H11B 0.960 no . .
C11 H11B 0.960 no . 4_555
C11 H11C 0.960 no . .
C11 H11C 0.960 no . 4_555
C13 H13A 0.960 no . .
C13 H13B 0.960 no . .
C13 H13C 0.960 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C25 H25A 0.960 no . .
C25 H25B 0.960 no . .
C25 H25B 0.960 no . 4_555
C25 H25C 0.960 no . .
C25 H25C 0.960 no . 4_555
C27 H27A 0.960 no . .
C27 H27B 0.960 no . .
C27 H27C 0.960 no . .
C28 H28 0.931 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cu1 O1 14.6(16) yes . . 2_757
O1 Cu1 N1 91.7(11) yes . . .
O1 Cu1 N1 103.8(11) yes . . 2_757
O1 Cu1 N3 89.6(7) yes . . .
O1 Cu1 N3 97.7(7) yes . . 2_757
O1 Cu1 N1 103.8(11) yes 2_757 . .
O1 Cu1 N1 91.7(11) yes 2_757 . 2_757
O1 Cu1 N3 97.7(7) yes 2_757 . .
O1 Cu1 N3 89.6(7) yes 2_757 . 2_757
N1 Cu1 N1 164.46(16) yes . . 2_757
N1 Cu1 N3 90.32(19) yes . . .
N1 Cu1 N3 88.68(19) yes . . 2_757
N1 Cu1 N3 88.68(19) yes 2_757 . .
N1 Cu1 N3 90.32(19) yes 2_757 . 2_757
N3 Cu1 N3 172.60(16) yes . . 2_757
O1 S1 O1 22(3) yes . . 2_757
O1 S1 O1 134(3) yes . . 3_757
O1 S1 O1 113(3) yes . . 4_555
O1 S1 O2 101.1(10) yes . . .
O1 S1 O3 113.7(13) yes . . .
O1 S1 O1 152(3) yes 2_757 . 3_757
O1 S1 O1 134(3) yes 2_757 . 4_555
O1 S1 O2 100.6(12) yes 2_757 . .
O1 S1 O3 94.3(17) yes 2_757 . .
O1 S1 O1 22(3) yes 3_757 . 4_555
O1 S1 O2 100.6(12) yes 3_757 . .
O1 S1 O3 94.3(17) yes 3_757 . .
O1 S1 O2 101.1(10) yes 4_555 . .
O1 S1 O3 113.7(13) yes 4_555 . .
O2 S1 O3 113.2(12) yes . . .
S2 S2 O4 33.8(12) yes 2_655 . .
S2 S2 O4 57.9(17) yes 2_655 . 2_655
S2 S2 O5 99.6(9) yes 2_655 . .
S2 S2 O5 99.6(9) yes 2_655 . 4_555
S2 S2 O6 83.6(11) yes 2_655 . .
S2 S2 O6 42.9(8) yes 2_655 . 2_655
S2 S2 O6 42.9(8) yes 2_655 . 3_655
S2 S2 O6 83.6(11) yes 2_655 . 4_555
S2 S2 O7 140.7(17) yes 2_655 . .
S2 S2 O7 140.7(17) yes 2_655 . 4_555
O4 S2 O4 91.7(19) yes . . 2_655
O4 S2 O5 109.5(13) yes . . .
O4 S2 O5 109.5(13) yes . . 4_555
O4 S2 O6 109.4(14) yes . . .
O4 S2 O6 25.8(7) yes . . 2_655
O4 S2 O6 25.8(7) yes . . 3_655
O4 S2 O6 109.4(14) yes . . 4_555
O4 S2 O7 109.3(18) yes . . .
O4 S2 O7 109.3(18) yes . . 4_555
O4 S2 O5 78.0(15) yes 2_655 . .
O4 S2 O5 78.0(15) yes 2_655 . 4_555
O4 S2 O6 45.0(12) yes 2_655 . .
O4 S2 O6 93.2(17) yes 2_655 . 2_655
O4 S2 O6 93.2(17) yes 2_655 . 3_655
O4 S2 O6 45.0(12) yes 2_655 . 4_555
O4 S2 O7 153(2) yes 2_655 . .
O4 S2 O7 153(2) yes 2_655 . 4_555
O5 S2 O5 134(3) yes . . 4_555
O5 S2 O6 110(3) yes . . .
O5 S2 O6 135.0(14) yes . . 2_655
O5 S2 O6 84.5(15) yes . . 3_655
O5 S2 O6 33.5(16) yes . . 4_555
O5 S2 O7 109.6(14) yes . . .
O5 S2 O7 78.5(15) yes . . 4_555
O5 S2 O6 33.5(16) yes 4_555 . .
O5 S2 O6 84.5(15) yes 4_555 . 2_655
O5 S2 O6 135.0(14) yes 4_555 . 3_655
O5 S2 O6 110(3) yes 4_555 . 4_555
O5 S2 O7 78.5(15) yes 4_555 . .
O5 S2 O7 109.6(14) yes 4_555 . 4_555
O6 S2 O6 92.4(14) yes . . 2_655
O6 S2 O6 126.5(12) yes . . 3_655
O6 S2 O6 78.8(17) yes . . 4_555
O6 S2 O7 109.5(14) yes . . .
O6 S2 O7 134.5(17) yes . . 4_555
O6 S2 O6 51.6(10) yes 2_655 . 3_655
O6 S2 O6 126.5(12) yes 2_655 . 4_555
O6 S2 O7 98.4(15) yes 2_655 . .
O6 S2 O7 113.5(17) yes 2_655 . 4_555
O6 S2 O6 92.4(14) yes 3_655 . 4_555
O6 S2 O7 113.5(17) yes 3_655 . .
O6 S2 O7 98.4(15) yes 3_655 . 4_555
O6 S2 O7 134.5(17) yes 4_555 . .
O6 S2 O7 109.5(14) yes 4_555 . 4_555
O7 S2 O7 33.7(14) yes . . 4_555
Cu1 O1 S1 139(3) yes . . .
Cu1 O1 S1 170(2) yes . . 2_757
Cu1 O1 O1 82.7(14) yes . . 2_757
S1 O1 S1 46.4(8) yes . . 2_757
S1 O1 O1 57.7(18) yes . . 2_757
S1 O1 O1 100(2) yes 2_757 . 2_757
S2 O4 S2 88(3) yes . . 2_655
S2 O4 O5 106.9(18) yes . . 2_655
S2 O4 O5 106.9(18) yes . . 3_655
S2 O4 O6 116(2) yes . . 2_655
S2 O4 O6 116(2) yes . . 3_655
S2 O4 O5 65.4(14) yes 2_655 . 2_655
S2 O4 O5 65.4(14) yes 2_655 . 3_655
S2 O4 O6 94.1(18) yes 2_655 . 2_655
S2 O4 O6 94.1(18) yes 2_655 . 3_655
O5 O4 O5 117.9(13) yes 2_655 . 3_655
O5 O4 O6 132(2) yes 2_655 . 2_655
O5 O4 O6 29(2) yes 2_655 . 3_655
O5 O4 O6 29(2) yes 3_655 . 2_655
O5 O4 O6 132(2) yes 3_655 . 3_655
O6 O4 O6 127(4) yes 2_655 . 3_655
S2 O5 O4 36.7(11) yes . . 2_655
S2 O5 O6 73(2) yes . . 4_555
O4 O5 O6 37(3) yes 2_655 . 4_555
S2 O6 S2 53.5(11) yes . . 2_655
S2 O6 O4 40.9(17) yes . . 2_655
S2 O6 O5 73(3) yes . . 4_555
S2 O6 O4 38.0(17) yes 2_655 . 2_655
S2 O6 O5 101(4) yes 2_655 . 4_555
O4 O6 O5 113(4) yes 2_655 . 4_555
S2 O7 O7 73.1(16) yes . . 4_555
Cu1 N1 C1 124.3(4) yes . . .
Cu1 N1 C3 130.0(4) yes . . .
C1 N1 C3 105.3(5) yes . . .
C1 N2 C2 107.3(6) yes . . .
C1 N2 C8 128.4(4) yes . . .
C2 N2 C8 124.2(5) yes . . .
Cu1 N3 C15 122.1(4) yes . . .
Cu1 N3 C17 131.6(3) yes . . .
C15 N3 C17 105.4(4) yes . . .
C15 N4 C16 106.9(4) yes . . .
C15 N4 C22 128.4(5) yes . . .
C16 N4 C22 124.5(4) yes . . .
N1 C1 N2 112.8(4) yes . . .
N2 C2 C3 105.3(5) yes . . .
N2 C2 C7 131.7(7) yes . . .
C3 C2 C7 123.1(5) yes . . .
N1 C3 C2 109.3(5) yes . . .
N1 C3 C4 130.8(6) yes . . .
C2 C3 C4 119.9(5) yes . . .
C3 C4 C5 116.9(7) yes . . .
C4 C5 C6 122.3(6) yes . . .
C5 C6 C7 121.1(6) yes . . .
C2 C7 C6 116.7(7) yes . . .
N2 C8 C9 114.1(6) yes . . .
C8 C9 C10 118.9(5) yes . . .
C8 C9 C12 120.7(5) yes . . .
C10 C9 C12 120.2(5) yes . . .
C9 C10 C9 119.5(6) yes . . 4_555
C9 C10 C11 120.2(3) yes . . .
C9 C10 C11 120.2(3) yes 4_555 . .
C9 C12 C13 122.0(5) yes . . .
C9 C12 C14 118.3(5) yes . . .
C13 C12 C14 119.6(6) yes . . .
C12 C14 C12 123.2(6) yes . . 4_555
N3 C15 N4 112.9(5) yes . . .
N4 C16 C17 106.5(5) yes . . .
N4 C16 C21 131.0(4) yes . . .
C17 C16 C21 122.5(5) yes . . .
N3 C17 C16 108.4(5) yes . . .
N3 C17 C18 131.0(4) yes . . .
C16 C17 C18 120.5(5) yes . . .
C17 C18 C19 117.0(5) yes . . .
C18 C19 C20 121.6(7) yes . . .
C19 C20 C21 121.8(7) yes . . .
C16 C21 C20 116.6(5) yes . . .
N4 C22 C23 113.6(4) yes . . .
C22 C23 C24 119.6(7) yes . . .
C22 C23 C26 120.2(5) yes . . .
C24 C23 C26 120.1(6) yes . . .
C23 C24 C23 119.5(8) yes . . 4_555
C23 C24 C25 120.2(5) yes . . .
C23 C24 C25 120.2(5) yes 4_555 . .
C23 C26 C27 121.3(6) yes . . .
C23 C26 C28 119.0(7) yes . . .
C27 C26 C28 119.7(8) yes . . .
C26 C28 C26 122.2(10) yes . . 4_555
N1 C1 H1 123.588 no . . .
N2 C1 H1 123.595 no . . .
C3 C4 H4 121.565 no . . .
C5 C4 H4 121.577 no . . .
C4 C5 H5 118.825 no . . .
C6 C5 H5 118.828 no . . .
C5 C6 H6 119.465 no . . .
C7 C6 H6 119.451 no . . .
C2 C7 H7 121.633 no . . .
C6 C7 H7 121.654 no . . .
N2 C8 H8A 108.746 no . . .
N2 C8 H8B 108.734 no . . .
C9 C8 H8A 108.733 no . . .
C9 C8 H8B 108.731 no . . .
H8A C8 H8B 107.632 no . . .
C10 C11 H11A 109.442 no . . .
C10 C11 H11B 109.465 no . . .
C10 C11 H11B 109.465 no . . 4_555
C10 C11 H11C 109.465 no . . .
C10 C11 H11C 109.465 no . . 4_555
H11A C11 H11B 109.505 no . . .
H11A C11 H11B 109.505 no . . 4_555
H11A C11 H11C 109.505 no . . .
H11A C11 H11C 109.505 no . . 4_555
H11B C11 H11B 109.445 no . . 4_555
H11B C11 H11C 109.445 no . . .
H11B C11 H11C 0.000 no . . 4_555
H11B C11 H11C 0.000 no 4_555 . .
H11B C11 H11C 109.445 no 4_555 . 4_555
H11C C11 H11C 109.445 no . . 4_555
C12 C13 H13A 109.472 no . . .
C12 C13 H13B 109.480 no . . .
C12 C13 H13C 109.465 no . . .
H13A C13 H13B 109.481 no . . .
H13A C13 H13C 109.465 no . . .
H13B C13 H13C 109.464 no . . .
C12 C14 H14 118.411 no . . .
C12 C14 H14 118.411 no 4_555 . .
N3 C15 H15 123.575 no . . .
N4 C15 H15 123.567 no . . .
C17 C18 H18 121.515 no . . .
C19 C18 H18 121.482 no . . .
C18 C19 H19 119.206 no . . .
C20 C19 H19 119.217 no . . .
C19 C20 H20 119.121 no . . .
C21 C20 H20 119.105 no . . .
C16 C21 H21 121.688 no . . .
C20 C21 H21 121.704 no . . .
N4 C22 H22A 108.835 no . . .
N4 C22 H22B 108.841 no . . .
C23 C22 H22A 108.839 no . . .
C23 C22 H22B 108.855 no . . .
H22A C22 H22B 107.691 no . . .
C24 C25 H25A 109.499 no . . .
C24 C25 H25B 109.465 no . . .
C24 C25 H25B 109.465 no . . 4_555
C24 C25 H25C 109.465 no . . .
C24 C25 H25C 109.465 no . . 4_555
H25A C25 H25B 109.489 no . . .
H25A C25 H25B 109.489 no . . 4_555
H25A C25 H25C 109.489 no . . .
H25A C25 H25C 109.489 no . . 4_555
H25B C25 H25B 109.420 no . . 4_555
H25B C25 H25C 109.420 no . . .
H25B C25 H25C 0.000 no . . 4_555
H25B C25 H25C 0.000 no 4_555 . .
H25B C25 H25C 109.420 no 4_555 . 4_555
H25C C25 H25C 109.420 no . . 4_555
C26 C27 H27A 109.472 no . . .
C26 C27 H27B 109.463 no . . .
C26 C27 H27C 109.471 no . . .
H27A C27 H27B 109.471 no . . .
H27A C27 H27C 109.476 no . . .
H27B C27 H27C 109.475 no . . .
C26 C28 H28 118.897 no . . .
C26 C28 H28 118.897 no 4_555 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cu1 N1 C1 29.0(7) no . . . .
O1 Cu1 N1 C3 -142.5(7) no . . . .
N1 Cu1 O1 S1 159(2) no . . . .
N1 Cu1 O1 O1 146(3) no . . . 2_757
O1 Cu1 N1 C1 37.4(8) no . . 2_757 2_757
O1 Cu1 N1 C3 -134.1(8) no . . 2_757 2_757
N1 Cu1 O1 S1 -22(2) no 2_757 . . .
N1 Cu1 O1 O1 -35(3) no 2_757 . . 2_757
O1 Cu1 N3 C15 49.2(12) no . . . .
O1 Cu1 N3 C17 -143.6(12) no . . . .
N3 Cu1 O1 S1 -111(2) no . . . .
N3 Cu1 O1 O1 -124(3) no . . . 2_757
O1 Cu1 N3 C15 36.9(12) no . . 2_757 2_757
O1 Cu1 N3 C17 -155.8(12) no . . 2_757 2_757
N3 Cu1 O1 S1 70(2) no 2_757 . . .
N3 Cu1 O1 O1 57(3) no 2_757 . . 2_757
O1 Cu1 N1 C1 37.4(8) no 2_757 . . .
O1 Cu1 N1 C3 -134.1(8) no 2_757 . . .
N1 Cu1 O1 S1 -22(2) no . . 2_757 2_757
N1 Cu1 O1 O1 -35(3) no . . 2_757 .
O1 Cu1 N1 C1 29.0(7) no 2_757 . 2_757 2_757
O1 Cu1 N1 C3 -142.5(7) no 2_757 . 2_757 2_757
N1 Cu1 O1 S1 159(2) no 2_757 . 2_757 2_757
N1 Cu1 O1 O1 146(3) no 2_757 . 2_757 .
O1 Cu1 N3 C15 36.9(12) no 2_757 . . .
O1 Cu1 N3 C17 -155.8(12) no 2_757 . . .
N3 Cu1 O1 S1 70(2) no . . 2_757 2_757
N3 Cu1 O1 O1 57(3) no . . 2_757 .
O1 Cu1 N3 C15 49.2(12) no 2_757 . 2_757 2_757
O1 Cu1 N3 C17 -143.6(12) no 2_757 . 2_757 2_757
N3 Cu1 O1 S1 -111(2) no 2_757 . 2_757 2_757
N3 Cu1 O1 O1 -124(3) no 2_757 . 2_757 .
N1 Cu1 N3 C15 140.9(4) no . . . .
N1 Cu1 N3 C17 -51.9(4) no . . . .
N3 Cu1 N1 C1 -60.7(3) no . . . .
N3 Cu1 N1 C3 127.8(3) no . . . .
N1 Cu1 N3 C15 -54.6(4) no . . 2_757 2_757
N1 Cu1 N3 C17 112.6(4) no . . 2_757 2_757
N3 Cu1 N1 C1 126.7(3) no 2_757 . . .
N3 Cu1 N1 C3 -44.8(3) no 2_757 . . .
N1 Cu1 N3 C15 -54.6(4) no 2_757 . . .
N1 Cu1 N3 C17 112.6(4) no 2_757 . . .
N3 Cu1 N1 C1 126.7(3) no . . 2_757 2_757
N3 Cu1 N1 C3 -44.8(3) no . . 2_757 2_757
N1 Cu1 N3 C15 140.9(4) no 2_757 . 2_757 2_757
N1 Cu1 N3 C17 -51.9(4) no 2_757 . 2_757 2_757
N3 Cu1 N1 C1 -60.7(3) no 2_757 . 2_757 2_757
N3 Cu1 N1 C3 127.8(3) no 2_757 . 2_757 2_757
O1 S1 O1 S1 -23(4) no . . 2_757 2_757
O1 S1 O1 O1 0(3) no . . 2_757 .
O1 S1 O1 Cu1 -15(3) no 2_757 . . .
O1 S1 O1 S1 153(4) no 2_757 . . 2_757
O1 S1 O1 O1 0(3) no 2_757 . . 2_757
O1 S1 O1 S1 0.0(18) no . . 3_757 2_757
O1 S1 O1 O1 -23(4) no . . 3_757 4_555
O1 S1 O1 Cu1 -167.7(18) no 3_757 . . .
O1 S1 O1 S1 -0(2) no 3_757 . . 2_757
O1 S1 O1 O1 -153(3) no 3_757 . . 2_757
O1 S1 O1 Cu1 177.1(18) no . . 4_555 3_757
O1 S1 O1 S1 9.3(13) no . . 4_555 2_757
O1 S1 O1 O1 162(3) no . . 4_555 3_757
O1 S1 O1 Cu1 -177.1(18) no 4_555 . . .
O1 S1 O1 S1 -9.3(13) no 4_555 . . 2_757
O1 S1 O1 O1 -162(3) no 4_555 . . 2_757
O2 S1 O1 Cu1 76(2) no . . . .
O2 S1 O1 S1 -116.4(10) no . . . 2_757
O2 S1 O1 O1 91(3) no . . . 2_757
O3 S1 O1 Cu1 -46(3) no . . . .
O3 S1 O1 S1 122.0(11) no . . . 2_757
O3 S1 O1 O1 -31(3) no . . . 2_757
O1 S1 O1 S1 -22(4) no 2_757 . 3_757 2_757
O1 S1 O1 O1 -45(5) no 2_757 . 3_757 4_555
O1 S1 O1 S1 22(4) no 3_757 . 2_757 2_757
O1 S1 O1 O1 45(5) no 3_757 . 2_757 .
O1 S1 O1 Cu1 167.7(18) no 2_757 . 4_555 3_757
O1 S1 O1 S1 0(2) no 2_757 . 4_555 2_757
O1 S1 O1 O1 153(3) no 2_757 . 4_555 3_757
O1 S1 O1 S1 -0.0(18) no 4_555 . 2_757 2_757
O1 S1 O1 O1 23(4) no 4_555 . 2_757 .
O2 S1 O1 S1 -116.6(10) no . . 2_757 2_757
O2 S1 O1 O1 -93(3) no . . 2_757 .
O3 S1 O1 S1 128.8(8) no . . 2_757 2_757
O3 S1 O1 O1 152(3) no . . 2_757 .
O1 S1 O1 Cu1 15(3) no 3_757 . 4_555 3_757
O1 S1 O1 S1 -153(4) no 3_757 . 4_555 2_757
O1 S1 O1 O1 -0(3) no 3_757 . 4_555 3_757
O1 S1 O1 S1 23(4) no 4_555 . 3_757 2_757
O1 S1 O1 O1 -0(3) no 4_555 . 3_757 4_555
O2 S1 O1 S1 116.6(10) no . . 3_757 2_757
O2 S1 O1 O1 93(3) no . . 3_757 4_555
O3 S1 O1 S1 -128.8(8) no . . 3_757 2_757
O3 S1 O1 O1 -152(3) no . . 3_757 4_555
O2 S1 O1 Cu1 -76(2) no . . 4_555 3_757
O2 S1 O1 S1 116.4(10) no . . 4_555 2_757
O2 S1 O1 O1 -91(3) no . . 4_555 3_757
O3 S1 O1 Cu1 46(3) no . . 4_555 3_757
O3 S1 O1 S1 -122.0(11) no . . 4_555 2_757
O3 S1 O1 O1 31(3) no . . 4_555 3_757
S2 S2 O4 S2 0.0 no 2_655 . . 2_655
S2 S2 O4 O5 63.6(11) no 2_655 . . 2_655
S2 S2 O4 O5 -63.6(11) no 2_655 . . 3_655
S2 S2 O4 O6 -93.7(19) no 2_655 . . 2_655
S2 S2 O4 O6 93.7(19) no 2_655 . . 3_655
O4 S2 S2 O4 180.0 no . . 2_655 2_655
O4 S2 S2 O4 0.0 no . . 2_655 .
O4 S2 S2 O5 -69.2(8) no . . 2_655 2_655
O4 S2 S2 O5 69.2(8) no . . 2_655 3_655
O4 S2 S2 O6 39.7(5) no . . 2_655 2_655
O4 S2 S2 O6 140.3(5) no . . 2_655 .
O4 S2 S2 O6 -140.3(5) no . . 2_655 4_555
O4 S2 S2 O6 -39.7(5) no . . 2_655 3_655
O4 S2 S2 O7 152.7(10) no . . 2_655 2_655
O4 S2 S2 O7 -152.7(10) no . . 2_655 3_655
S2 S2 O4 S2 0.0 no 2_655 . 2_655 2_655
S2 S2 O4 O5 -109.6(6) no 2_655 . 2_655 .
S2 S2 O4 O5 109.6(6) no 2_655 . 2_655 4_555
S2 S2 O4 O6 116.1(13) no 2_655 . 2_655 .
S2 S2 O4 O6 -116.1(13) no 2_655 . 2_655 4_555
O4 S2 S2 O4 0.00(4) no 2_655 . 2_655 2_655
O4 S2 S2 O4 180.0 no 2_655 . 2_655 .
O4 S2 S2 O5 110.8(8) no 2_655 . 2_655 2_655
O4 S2 S2 O5 -110.8(8) no 2_655 . 2_655 3_655
O4 S2 S2 O6 -140.3(5) no 2_655 . 2_655 2_655
O4 S2 S2 O6 -39.7(5) no 2_655 . 2_655 .
O4 S2 S2 O6 39.7(5) no 2_655 . 2_655 4_555
O4 S2 S2 O6 140.3(5) no 2_655 . 2_655 3_655
O4 S2 S2 O7 -27.3(10) no 2_655 . 2_655 2_655
O4 S2 S2 O7 27.3(10) no 2_655 . 2_655 3_655
S2 S2 O5 O4 54.1(9) no 2_655 . . 2_655
S2 S2 O5 O6 62(2) no 2_655 . . 4_555
O5 S2 S2 O4 -69.2(17) no . . 2_655 2_655
O5 S2 S2 O4 110.8(17) no . . 2_655 .
O5 S2 S2 O5 42(2) no . . 2_655 2_655
O5 S2 S2 O5 180(707626) no . . 2_655 3_655
O5 S2 S2 O6 150.5(18) no . . 2_655 2_655
O5 S2 S2 O6 -109(2) no . . 2_655 .
O5 S2 S2 O6 -29.5(16) no . . 2_655 4_555
O5 S2 S2 O6 71.1(18) no . . 2_655 3_655
O5 S2 S2 O7 -96.5(18) no . . 2_655 2_655
O5 S2 S2 O7 -42(2) no . . 2_655 3_655
S2 S2 O5 O4 -54.1(9) no 2_655 . 4_555 2_655
S2 S2 O5 O6 -62(2) no 2_655 . 4_555 .
O5 S2 S2 O4 69.2(17) no 4_555 . 2_655 2_655
O5 S2 S2 O4 -110.8(17) no 4_555 . 2_655 .
O5 S2 S2 O5 180(1108331) no 4_555 . 2_655 2_655
O5 S2 S2 O5 -42(2) no 4_555 . 2_655 3_655
O5 S2 S2 O6 -71.1(18) no 4_555 . 2_655 2_655
O5 S2 S2 O6 29.5(16) no 4_555 . 2_655 .
O5 S2 S2 O6 109(2) no 4_555 . 2_655 4_555
O5 S2 S2 O6 -150.5(18) no 4_555 . 2_655 3_655
O5 S2 S2 O7 42(2) no 4_555 . 2_655 2_655
O5 S2 S2 O7 96.5(18) no 4_555 . 2_655 3_655
S2 S2 O6 S2 0.0(4) no 2_655 . . 2_655
S2 S2 O6 O4 -50.0(12) no 2_655 . . 2_655
S2 S2 O6 O5 118.4(19) no 2_655 . . 4_555
O6 S2 S2 O4 39.7(11) no . . 2_655 2_655
O6 S2 S2 O4 -140.3(11) no . . 2_655 .
O6 S2 S2 O5 150.5(14) no . . 2_655 2_655
O6 S2 S2 O5 -71.1(14) no . . 2_655 3_655
O6 S2 S2 O6 -100.6(12) no . . 2_655 2_655
O6 S2 S2 O6 -0.0(11) no . . 2_655 .
O6 S2 S2 O6 79.4(14) no . . 2_655 4_555
O6 S2 S2 O6 180(974436) no . . 2_655 3_655
O6 S2 S2 O7 12.4(16) no . . 2_655 2_655
O6 S2 S2 O7 67.0(14) no . . 2_655 3_655
S2 S2 O6 S2 -0.0(6) no 2_655 . 2_655 2_655
S2 S2 O6 O4 54.6(12) no 2_655 . 2_655 .
S2 S2 O6 O5 -59.2(14) no 2_655 . 2_655 3_655
O6 S2 S2 O4 140.3(11) no 2_655 . 2_655 2_655
O6 S2 S2 O4 -39.7(11) no 2_655 . 2_655 .
O6 S2 S2 O5 -108.9(16) no 2_655 . 2_655 2_655
O6 S2 S2 O5 29.5(11) no 2_655 . 2_655 3_655
O6 S2 S2 O6 -0.0(11) no 2_655 . 2_655 2_655
O6 S2 S2 O6 100.6(12) no 2_655 . 2_655 .
O6 S2 S2 O6 180(723591) no 2_655 . 2_655 4_555
O6 S2 S2 O6 -79.4(14) no 2_655 . 2_655 3_655
O6 S2 S2 O7 113.0(12) no 2_655 . 2_655 2_655
O6 S2 S2 O7 167.6(17) no 2_655 . 2_655 3_655
S2 S2 O6 S2 0.0(6) no 2_655 . 3_655 2_655
S2 S2 O6 O4 -54.6(12) no 2_655 . 3_655 .
S2 S2 O6 O5 59.2(14) no 2_655 . 3_655 2_655
O6 S2 S2 O4 -140.3(11) no 3_655 . 2_655 2_655
O6 S2 S2 O4 39.7(11) no 3_655 . 2_655 .
O6 S2 S2 O5 -29.5(11) no 3_655 . 2_655 2_655
O6 S2 S2 O5 108.9(16) no 3_655 . 2_655 3_655
O6 S2 S2 O6 79.4(14) no 3_655 . 2_655 2_655
O6 S2 S2 O6 180(974436) no 3_655 . 2_655 .
O6 S2 S2 O6 -100.6(12) no 3_655 . 2_655 4_555
O6 S2 S2 O6 0.0(11) no 3_655 . 2_655 3_655
O6 S2 S2 O7 -167.6(17) no 3_655 . 2_655 2_655
O6 S2 S2 O7 -113.0(12) no 3_655 . 2_655 3_655
S2 S2 O6 S2 -0.0(4) no 2_655 . 4_555 2_655
S2 S2 O6 O4 50.0(12) no 2_655 . 4_555 2_655
S2 S2 O6 O5 -118.4(19) no 2_655 . 4_555 .
O6 S2 S2 O4 -39.7(11) no 4_555 . 2_655 2_655
O6 S2 S2 O4 140.3(11) no 4_555 . 2_655 .
O6 S2 S2 O5 71.1(14) no 4_555 . 2_655 2_655
O6 S2 S2 O5 -150.5(14) no 4_555 . 2_655 3_655
O6 S2 S2 O6 180(723591) no 4_555 . 2_655 2_655
O6 S2 S2 O6 -79.4(14) no 4_555 . 2_655 .
O6 S2 S2 O6 0.0(11) no 4_555 . 2_655 4_555
O6 S2 S2 O6 100.6(12) no 4_555 . 2_655 3_655
O6 S2 S2 O7 -67.0(14) no 4_555 . 2_655 2_655
O6 S2 S2 O7 -12.4(16) no 4_555 . 2_655 3_655
S2 S2 O7 O7 112(2) no 2_655 . . 4_555
O7 S2 S2 O4 152.7(19) no . . 2_655 2_655
O7 S2 S2 O4 -27.3(19) no . . 2_655 .
O7 S2 S2 O5 -96.5(18) no . . 2_655 2_655
O7 S2 S2 O5 42(3) no . . 2_655 3_655
O7 S2 S2 O6 12(2) no . . 2_655 2_655
O7 S2 S2 O6 113.0(17) no . . 2_655 .
O7 S2 S2 O6 -168(2) no . . 2_655 4_555
O7 S2 S2 O6 -67.0(18) no . . 2_655 3_655
O7 S2 S2 O7 125(3) no . . 2_655 2_655
O7 S2 S2 O7 180(751710) no . . 2_655 3_655
S2 S2 O7 O7 -112(2) no 2_655 . 4_555 .
O7 S2 S2 O4 -152.7(19) no 4_555 . 2_655 2_655
O7 S2 S2 O4 27.3(19) no 4_555 . 2_655 .
O7 S2 S2 O5 -42(3) no 4_555 . 2_655 2_655
O7 S2 S2 O5 96.5(18) no 4_555 . 2_655 3_655
O7 S2 S2 O6 67.0(18) no 4_555 . 2_655 2_655
O7 S2 S2 O6 168(2) no 4_555 . 2_655 .
O7 S2 S2 O6 -113.0(17) no 4_555 . 2_655 4_555
O7 S2 S2 O6 -12(2) no 4_555 . 2_655 3_655
O7 S2 S2 O7 180(772533) no 4_555 . 2_655 2_655
O7 S2 S2 O7 -125(3) no 4_555 . 2_655 3_655
O4 S2 O4 S2 0.0 no . . 2_655 2_655
O4 S2 O4 O5 -109.6(6) no . . 2_655 .
O4 S2 O4 O5 109.6(6) no . . 2_655 4_555
O4 S2 O4 O6 116.1(13) no . . 2_655 .
O4 S2 O4 O6 -116.1(13) no . . 2_655 4_555
O4 S2 O4 S2 0.0 no 2_655 . . 2_655
O4 S2 O4 O5 63.6(11) no 2_655 . . 2_655
O4 S2 O4 O5 -63.6(11) no 2_655 . . 3_655
O4 S2 O4 O6 -93.7(19) no 2_655 . . 2_655
O4 S2 O4 O6 93.7(19) no 2_655 . . 3_655
O4 S2 O5 O4 87.6(14) no . . . 2_655
O4 S2 O5 O6 96(3) no . . . 4_555
O5 S2 O4 S2 -77.8(15) no . . . 2_655
O5 S2 O4 O5 -14(2) no . . . 2_655
O5 S2 O4 O5 -141.4(16) no . . . 3_655
O5 S2 O4 O6 -172(2) no . . . 2_655
O5 S2 O4 O6 16(3) no . . . 3_655
O4 S2 O5 O4 -87.6(14) no . . 4_555 2_655
O4 S2 O5 O6 -96(3) no . . 4_555 .
O5 S2 O4 S2 77.8(15) no 4_555 . . 2_655
O5 S2 O4 O5 141.4(16) no 4_555 . . 2_655
O5 S2 O4 O5 14(2) no 4_555 . . 3_655
O5 S2 O4 O6 -16(3) no 4_555 . . 2_655
O5 S2 O4 O6 172(2) no 4_555 . . 3_655
O4 S2 O6 S2 -22.1(8) no . . . 2_655
O4 S2 O6 O4 -72.1(16) no . . . 2_655
O4 S2 O6 O5 96.2(18) no . . . 4_555
O6 S2 O4 S2 42.3(11) no . . . 2_655
O6 S2 O4 O5 105.8(13) no . . . 2_655
O6 S2 O4 O5 -21.3(17) no . . . 3_655
O6 S2 O4 O6 -51(3) no . . . 2_655
O6 S2 O4 O6 136.0(19) no . . . 3_655
O4 S2 O6 S2 -55(3) no . . 2_655 2_655
O4 S2 O6 O4 0(2) no . . 2_655 .
O4 S2 O6 O5 -114(3) no . . 2_655 3_655
O6 S2 O4 S2 94(3) no 2_655 . . 2_655
O6 S2 O4 O5 157(4) no 2_655 . . 2_655
O6 S2 O4 O5 30.2(18) no 2_655 . . 3_655
O6 S2 O4 O6 0.0(16) no 2_655 . . 2_655
O6 S2 O4 O6 -173(4) no 2_655 . . 3_655
O4 S2 O6 S2 55(3) no . . 3_655 2_655
O4 S2 O6 O4 -0(2) no . . 3_655 .
O4 S2 O6 O5 114(3) no . . 3_655 2_655
O6 S2 O4 S2 -94(3) no 3_655 . . 2_655
O6 S2 O4 O5 -30.2(18) no 3_655 . . 2_655
O6 S2 O4 O5 -157(4) no 3_655 . . 3_655
O6 S2 O4 O6 173(4) no 3_655 . . 2_655
O6 S2 O4 O6 0.0(16) no 3_655 . . 3_655
O4 S2 O6 S2 22.1(8) no . . 4_555 2_655
O4 S2 O6 O4 72.1(16) no . . 4_555 2_655
O4 S2 O6 O5 -96.2(18) no . . 4_555 .
O6 S2 O4 S2 -42.3(11) no 4_555 . . 2_655
O6 S2 O4 O5 21.3(17) no 4_555 . . 2_655
O6 S2 O4 O5 -105.8(13) no 4_555 . . 3_655
O6 S2 O4 O6 -136.0(19) no 4_555 . . 2_655
O6 S2 O4 O6 51(3) no 4_555 . . 3_655
O4 S2 O7 O7 96.1(17) no . . . 4_555
O7 S2 O4 S2 162.1(11) no . . . 2_655
O7 S2 O4 O5 -134.3(14) no . . . 2_655
O7 S2 O4 O5 98.5(16) no . . . 3_655
O7 S2 O4 O6 68(3) no . . . 2_655
O7 S2 O4 O6 -104(2) no . . . 3_655
O4 S2 O7 O7 -96.1(17) no . . 4_555 .
O7 S2 O4 S2 -162.1(11) no 4_555 . . 2_655
O7 S2 O4 O5 -98.5(16) no 4_555 . . 2_655
O7 S2 O4 O5 134.3(14) no 4_555 . . 3_655
O7 S2 O4 O6 104(2) no 4_555 . . 2_655
O7 S2 O4 O6 -68(3) no 4_555 . . 3_655
O4 S2 O5 O4 0.0(14) no 2_655 . . 2_655
O4 S2 O5 O6 8(2) no 2_655 . . 4_555
O5 S2 O4 S2 109.6(13) no . . 2_655 2_655
O5 S2 O4 O5 -0.0(12) no . . 2_655 .
O5 S2 O4 O5 -140.9(16) no . . 2_655 4_555
O5 S2 O4 O6 -134(2) no . . 2_655 .
O5 S2 O4 O6 -6.5(16) no . . 2_655 4_555
O4 S2 O5 O4 -0.0(14) no 2_655 . 4_555 2_655
O4 S2 O5 O6 -8(2) no 2_655 . 4_555 .
O5 S2 O4 S2 -109.6(13) no 4_555 . 2_655 2_655
O5 S2 O4 O5 140.9(16) no 4_555 . 2_655 .
O5 S2 O4 O5 0.0(12) no 4_555 . 2_655 4_555
O5 S2 O4 O6 6.5(16) no 4_555 . 2_655 .
O5 S2 O4 O6 134(2) no 4_555 . 2_655 4_555
O4 S2 O6 S2 50(2) no 2_655 . . 2_655
O4 S2 O6 O4 0.0(18) no 2_655 . . 2_655
O4 S2 O6 O5 168(4) no 2_655 . . 4_555
O6 S2 O4 S2 -116(2) no . . 2_655 2_655
O6 S2 O4 O5 134(3) no . . 2_655 .
O6 S2 O4 O5 -7(2) no . . 2_655 4_555
O6 S2 O4 O6 0.0(16) no . . 2_655 .
O6 S2 O4 O6 128(3) no . . 2_655 4_555
O4 S2 O6 S2 32.8(11) no 2_655 . 2_655 2_655
O4 S2 O6 O4 87.4(16) no 2_655 . 2_655 .
O4 S2 O6 O5 -26.4(17) no 2_655 . 2_655 3_655
O6 S2 O4 S2 -25.8(7) no 2_655 . 2_655 2_655
O6 S2 O4 O5 -135.4(10) no 2_655 . 2_655 .
O6 S2 O4 O5 83.7(7) no 2_655 . 2_655 4_555
O6 S2 O4 O6 90.3(15) no 2_655 . 2_655 .
O6 S2 O4 O6 -141.9(14) no 2_655 . 2_655 4_555
O4 S2 O6 S2 -32.8(11) no 2_655 . 3_655 2_655
O4 S2 O6 O4 -87.4(16) no 2_655 . 3_655 .
O4 S2 O6 O5 26.4(17) no 2_655 . 3_655 2_655
O6 S2 O4 S2 25.8(7) no 3_655 . 2_655 2_655
O6 S2 O4 O5 -83.7(7) no 3_655 . 2_655 .
O6 S2 O4 O5 135.4(10) no 3_655 . 2_655 4_555
O6 S2 O4 O6 141.9(14) no 3_655 . 2_655 .
O6 S2 O4 O6 -90.3(15) no 3_655 . 2_655 4_555
O4 S2 O6 S2 -50(2) no 2_655 . 4_555 2_655
O4 S2 O6 O4 0.0(18) no 2_655 . 4_555 2_655
O4 S2 O6 O5 -168(4) no 2_655 . 4_555 .
O6 S2 O4 S2 116(2) no 4_555 . 2_655 2_655
O6 S2 O4 O5 7(2) no 4_555 . 2_655 .
O6 S2 O4 O5 -134(3) no 4_555 . 2_655 4_555
O6 S2 O4 O6 -128(3) no 4_555 . 2_655 .
O6 S2 O4 O6 0.0(16) no 4_555 . 2_655 4_555
O4 S2 O7 O7 -126(4) no 2_655 . . 4_555
O7 S2 O4 S2 -141(4) no . . 2_655 2_655
O7 S2 O4 O5 110(4) no . . 2_655 .
O7 S2 O4 O5 -31(4) no . . 2_655 4_555
O7 S2 O4 O6 -25(5) no . . 2_655 .
O7 S2 O4 O6 103(3) no . . 2_655 4_555
O4 S2 O7 O7 126(4) no 2_655 . 4_555 .
O7 S2 O4 S2 141(4) no 4_555 . 2_655 2_655
O7 S2 O4 O5 31(4) no 4_555 . 2_655 .
O7 S2 O4 O5 -110(4) no 4_555 . 2_655 4_555
O7 S2 O4 O6 -103(3) no 4_555 . 2_655 .
O7 S2 O4 O6 25(5) no 4_555 . 2_655 4_555
O5 S2 O5 O4 59.6(18) no . . 4_555 2_655
O5 S2 O5 O6 51(3) no . . 4_555 .
O5 S2 O5 O4 -59.6(18) no 4_555 . . 2_655
O5 S2 O5 O6 -51(3) no 4_555 . . 4_555
O5 S2 O6 S2 97.9(11) no . . . 2_655
O5 S2 O6 O4 47.9(17) no . . . 2_655
O5 S2 O6 O5 -143.7(18) no . . . 4_555
O6 S2 O5 O4 -32.4(11) no . . . 2_655
O6 S2 O5 O6 -24(2) no . . . 4_555
O5 S2 O6 S2 -43(3) no . . 2_655 2_655
O5 S2 O6 O4 11(3) no . . 2_655 .
O5 S2 O6 O5 -103(3) no . . 2_655 3_655
O6 S2 O5 O4 82(2) no 2_655 . . 2_655
O6 S2 O5 O6 91(3) no 2_655 . . 4_555
O5 S2 O6 S2 -110.4(16) no . . 3_655 2_655
O5 S2 O6 O4 -165(2) no . . 3_655 .
O5 S2 O6 O5 -51.2(19) no . . 3_655 2_655
O6 S2 O5 O4 94.5(10) no 3_655 . . 2_655
O6 S2 O5 O6 102.8(17) no 3_655 . . 4_555
O5 S2 O6 S2 118(3) no . . 4_555 2_655
O5 S2 O6 O4 168(4) no . . 4_555 2_655
O5 S2 O6 O5 0.0(19) no . . 4_555 .
O6 S2 O5 O4 -8(3) no 4_555 . . 2_655
O6 S2 O5 O6 -0(2) no 4_555 . . 4_555
O5 S2 O7 O7 -24(3) no . . . 4_555
O7 S2 O5 O4 -153(3) no . . . 2_655
O7 S2 O5 O6 -144(2) no . . . 4_555
O5 S2 O7 O7 157(3) no . . 4_555 .
O7 S2 O5 O4 -165.8(19) no 4_555 . . 2_655
O7 S2 O5 O6 -157(3) no 4_555 . . 4_555
O5 S2 O6 S2 -118(3) no 4_555 . . 2_655
O5 S2 O6 O4 -168(4) no 4_555 . . 2_655
O5 S2 O6 O5 -0.0(19) no 4_555 . . 4_555
O6 S2 O5 O4 8(3) no . . 4_555 2_655
O6 S2 O5 O6 0(2) no . . 4_555 .
O5 S2 O6 S2 110.4(16) no 4_555 . 2_655 2_655
O5 S2 O6 O4 165(2) no 4_555 . 2_655 .
O5 S2 O6 O5 51.2(19) no 4_555 . 2_655 3_655
O6 S2 O5 O4 -94.5(10) no 2_655 . 4_555 2_655
O6 S2 O5 O6 -102.8(17) no 2_655 . 4_555 .
O5 S2 O6 S2 43(3) no 4_555 . 3_655 2_655
O5 S2 O6 O4 -11(3) no 4_555 . 3_655 .
O5 S2 O6 O5 103(3) no 4_555 . 3_655 2_655
O6 S2 O5 O4 -82(2) no 3_655 . 4_555 2_655
O6 S2 O5 O6 -91(3) no 3_655 . 4_555 .
O5 S2 O6 S2 -97.9(11) no 4_555 . 4_555 2_655
O5 S2 O6 O4 -47.9(17) no 4_555 . 4_555 2_655
O5 S2 O6 O5 143.7(18) no 4_555 . 4_555 .
O6 S2 O5 O4 32.4(11) no 4_555 . 4_555 2_655
O6 S2 O5 O6 24(2) no 4_555 . 4_555 .
O5 S2 O7 O7 -157(3) no 4_555 . . 4_555
O7 S2 O5 O4 165.8(19) no . . 4_555 2_655
O7 S2 O5 O6 157(3) no . . 4_555 .
O5 S2 O7 O7 24(3) no 4_555 . 4_555 .
O7 S2 O5 O4 153(3) no 4_555 . 4_555 2_655
O7 S2 O5 O6 144(2) no 4_555 . 4_555 .
O6 S2 O6 S2 77.8(12) no . . 2_655 2_655
O6 S2 O6 O4 132.4(18) no . . 2_655 .
O6 S2 O6 O5 18.7(17) no . . 2_655 3_655
O6 S2 O6 S2 -42.1(6) no 2_655 . . 2_655
O6 S2 O6 O4 -92.1(15) no 2_655 . . 2_655
O6 S2 O6 O5 76.3(18) no 2_655 . . 4_555
O6 S2 O6 S2 0.0(19) no . . 3_655 2_655
O6 S2 O6 O4 -55(3) no . . 3_655 .
O6 S2 O6 O5 59(3) no . . 3_655 2_655
O6 S2 O6 S2 0.0(13) no 3_655 . . 2_655
O6 S2 O6 O4 -50(2) no 3_655 . . 2_655
O6 S2 O6 O5 118.4(17) no 3_655 . . 4_555
O6 S2 O6 S2 -84.7(11) no . . 4_555 2_655
O6 S2 O6 O4 -34.7(14) no . . 4_555 2_655
O6 S2 O6 O5 157(2) no . . 4_555 .
O6 S2 O6 S2 84.7(11) no 4_555 . . 2_655
O6 S2 O6 O4 34.7(14) no 4_555 . . 2_655
O6 S2 O6 O5 -157(2) no 4_555 . . 4_555
O6 S2 O7 O7 -144(2) no . . . 4_555
O7 S2 O6 S2 -141.8(17) no . . . 2_655
O7 S2 O6 O4 168(2) no . . . 2_655
O7 S2 O6 O5 -23(3) no . . . 4_555
O6 S2 O7 O7 51(3) no . . 4_555 .
O7 S2 O6 S2 -169(3) no 4_555 . . 2_655
O7 S2 O6 O4 141(3) no 4_555 . . 2_655
O7 S2 O6 O5 -51(4) no 4_555 . . 4_555
O6 S2 O6 S2 58.7(10) no 2_655 . 3_655 2_655
O6 S2 O6 O4 4.2(13) no 2_655 . 3_655 .
O6 S2 O6 O5 117.9(19) no 2_655 . 3_655 2_655
O6 S2 O6 S2 -58.7(10) no 3_655 . 2_655 2_655
O6 S2 O6 O4 -4.2(13) no 3_655 . 2_655 .
O6 S2 O6 O5 -117.9(19) no 3_655 . 2_655 3_655
O6 S2 O6 S2 0.0(13) no 2_655 . 4_555 2_655
O6 S2 O6 O4 50(2) no 2_655 . 4_555 2_655
O6 S2 O6 O5 -118.4(17) no 2_655 . 4_555 .
O6 S2 O6 S2 0.0(19) no 4_555 . 2_655 2_655
O6 S2 O6 O4 55(3) no 4_555 . 2_655 .
O6 S2 O6 O5 -59(3) no 4_555 . 2_655 3_655
O6 S2 O7 O7 120.3(18) no 2_655 . . 4_555
O7 S2 O6 S2 -172.1(14) no . . 2_655 2_655
O7 S2 O6 O4 -117.5(19) no . . 2_655 .
O7 S2 O6 O5 128.7(18) no . . 2_655 3_655
O6 S2 O7 O7 -69(2) no 2_655 . 4_555 .
O7 S2 O6 S2 -140.6(14) no 4_555 . 2_655 2_655
O7 S2 O6 O4 -86.0(19) no 4_555 . 2_655 .
O7 S2 O6 O5 160.2(17) no 4_555 . 2_655 3_655
O6 S2 O6 S2 42.1(6) no 3_655 . 4_555 2_655
O6 S2 O6 O4 92.1(15) no 3_655 . 4_555 2_655
O6 S2 O6 O5 -76.3(18) no 3_655 . 4_555 .
O6 S2 O6 S2 -77.8(12) no 4_555 . 3_655 2_655
O6 S2 O6 O4 -132.4(18) no 4_555 . 3_655 .
O6 S2 O6 O5 -18.7(17) no 4_555 . 3_655 2_655
O6 S2 O7 O7 69(2) no 3_655 . . 4_555
O7 S2 O6 S2 140.6(14) no . . 3_655 2_655
O7 S2 O6 O4 86.0(19) no . . 3_655 .
O7 S2 O6 O5 -160.2(17) no . . 3_655 2_655
O6 S2 O7 O7 -120.3(18) no 3_655 . 4_555 .
O7 S2 O6 S2 172.1(14) no 4_555 . 3_655 2_655
O7 S2 O6 O4 117.5(19) no 4_555 . 3_655 .
O7 S2 O6 O5 -128.7(18) no 4_555 . 3_655 2_655
O6 S2 O7 O7 -51(3) no 4_555 . . 4_555
O7 S2 O6 S2 169(3) no . . 4_555 2_655
O7 S2 O6 O4 -141(3) no . . 4_555 2_655
O7 S2 O6 O5 51(4) no . . 4_555 .
O6 S2 O7 O7 144(2) no 4_555 . 4_555 .
O7 S2 O6 S2 141.8(17) no 4_555 . 4_555 2_655
O7 S2 O6 O4 -168(2) no 4_555 . 4_555 2_655
O7 S2 O6 O5 23(3) no 4_555 . 4_555 .
O7 S2 O7 O7 0(2) no . . 4_555 .
O7 S2 O7 O7 0(2) no 4_555 . . 4_555
Cu1 O1 O1 Cu1 0.0 no . . 2_757 .
Cu1 O1 O1 S1 -170.1(18) no . . 2_757 2_757
Cu1 O1 O1 S1 170.1(18) no . . 2_757 .
S1 O1 O1 Cu1 -170.1(19) no . . 2_757 .
S1 O1 O1 S1 20(3) no . . 2_757 2_757
S1 O1 O1 S1 0.0(3) no . . 2_757 .
S1 O1 O1 Cu1 170.1(19) no 2_757 . 2_757 .
S1 O1 O1 S1 0.0(3) no 2_757 . 2_757 2_757
S1 O1 O1 S1 -20(3) no 2_757 . 2_757 .
S2 O4 O5 S2 -80(2) no . . 2_655 2_655
S2 O4 O5 O6 113(2) no . . 2_655 3_655
S2 O4 O5 S2 80(2) no . . 3_655 2_655
S2 O4 O5 O6 -113(2) no . . 3_655 2_655
S2 O4 O6 S2 90(3) no . . 2_655 2_655
S2 O4 O6 S2 0.0(6) no . . 2_655 .
S2 O4 O6 O5 78(3) no . . 2_655 3_655
S2 O4 O6 S2 -90(3) no . . 3_655 2_655
S2 O4 O6 S2 -0.0(6) no . . 3_655 .
S2 O4 O6 O5 -78(3) no . . 3_655 2_655
S2 O4 O5 S2 -0.0(11) no 2_655 . 2_655 2_655
S2 O4 O5 O6 -167(3) no 2_655 . 2_655 3_655
S2 O4 O5 S2 0.0(11) no 2_655 . 3_655 2_655
S2 O4 O5 O6 167(3) no 2_655 . 3_655 2_655
S2 O4 O6 S2 0.0(10) no 2_655 . 2_655 2_655
S2 O4 O6 S2 -90(3) no 2_655 . 2_655 .
S2 O4 O6 O5 -12(4) no 2_655 . 2_655 3_655
S2 O4 O6 S2 0.0(10) no 2_655 . 3_655 2_655
S2 O4 O6 S2 90(3) no 2_655 . 3_655 .
S2 O4 O6 O5 12(4) no 2_655 . 3_655 2_655
O5 O4 O5 S2 -40(3) no 2_655 . 3_655 2_655
O5 O4 O5 O6 126(4) no 2_655 . 3_655 2_655
O5 O4 O5 S2 40(3) no 3_655 . 2_655 2_655
O5 O4 O5 O6 -126(4) no 3_655 . 2_655 3_655
O5 O4 O6 S2 -60(3) no 2_655 . 2_655 2_655
O5 O4 O6 S2 -150(6) no 2_655 . 2_655 .
O5 O4 O6 O5 -72(6) no 2_655 . 2_655 3_655
O6 O4 O5 S2 72(4) no 2_655 . 2_655 2_655
O6 O4 O5 O6 -94(5) no 2_655 . 2_655 3_655
O5 O4 O6 S2 -12(4) no 2_655 . 3_655 2_655
O5 O4 O6 S2 78(4) no 2_655 . 3_655 .
O5 O4 O6 O5 0.0(18) no 2_655 . 3_655 2_655
O6 O4 O5 S2 167(4) no 3_655 . 2_655 2_655
O6 O4 O5 O6 -0(3) no 3_655 . 2_655 3_655
O5 O4 O6 S2 12(4) no 3_655 . 2_655 2_655
O5 O4 O6 S2 -78(4) no 3_655 . 2_655 .
O5 O4 O6 O5 -0.0(18) no 3_655 . 2_655 3_655
O6 O4 O5 S2 -167(4) no 2_655 . 3_655 2_655
O6 O4 O5 O6 0(3) no 2_655 . 3_655 2_655
O5 O4 O6 S2 60(3) no 3_655 . 3_655 2_655
O5 O4 O6 S2 150(6) no 3_655 . 3_655 .
O5 O4 O6 O5 72(6) no 3_655 . 3_655 2_655
O6 O4 O5 S2 -72(4) no 3_655 . 3_655 2_655
O6 O4 O5 O6 94(5) no 3_655 . 3_655 2_655
O6 O4 O6 S2 98(3) no 2_655 . 3_655 2_655
O6 O4 O6 S2 -172(5) no 2_655 . 3_655 .
O6 O4 O6 O5 111(4) no 2_655 . 3_655 2_655
O6 O4 O6 S2 -98(3) no 3_655 . 2_655 2_655
O6 O4 O6 S2 172(5) no 3_655 . 2_655 .
O6 O4 O6 O5 -111(4) no 3_655 . 2_655 3_655
S2 O5 O6 S2 0.0(7) no . . 4_555 .
S2 O5 O6 S2 -46.1(11) no . . 4_555 2_655
S2 O5 O6 O4 -8(3) no . . 4_555 2_655
O4 O5 O6 S2 8(3) no 2_655 . 4_555 .
O4 O5 O6 S2 -38(3) no 2_655 . 4_555 2_655
O4 O5 O6 O4 0.0(11) no 2_655 . 4_555 2_655
S2 O7 O7 S2 0.0(8) no . . 4_555 .
Cu1 N1 C1 N2 -173.1(3) no . . . .
Cu1 N1 C3 C2 172.0(3) no . . . .
Cu1 N1 C3 C4 -8.9(7) no . . . .
C1 N1 C3 C2 -0.7(5) no . . . .
C1 N1 C3 C4 178.3(5) no . . . .
C3 N1 C1 N2 0.2(5) no . . . .
C1 N2 C2 C3 -0.9(5) no . . . .
C1 N2 C2 C7 178.4(5) no . . . .
C2 N2 C1 N1 0.5(6) no . . . .
C1 N2 C8 C9 -11.4(7) no . . . .
C8 N2 C1 N1 -176.3(4) no . . . .
C2 N2 C8 C9 172.3(4) no . . . .
C8 N2 C2 C3 176.1(4) no . . . .
C8 N2 C2 C7 -4.6(8) no . . . .
Cu1 N3 C15 N4 170.5(3) no . . . .
Cu1 N3 C17 C16 -169.0(4) no . . . .
Cu1 N3 C17 C18 7.8(10) no . . . .
C15 N3 C17 C16 -0.1(6) no . . . .
C15 N3 C17 C18 176.6(6) no . . . .
C17 N3 C15 N4 0.3(7) no . . . .
C15 N4 C16 C17 0.3(7) no . . . .
C15 N4 C16 C21 -178.9(6) no . . . .
C16 N4 C15 N3 -0.4(7) no . . . .
C15 N4 C22 C23 -12.3(9) no . . . .
C22 N4 C15 N3 -175.3(6) no . . . .
C16 N4 C22 C23 173.6(6) no . . . .
C22 N4 C16 C17 175.4(6) no . . . .
C22 N4 C16 C21 -3.8(11) no . . . .
N2 C2 C3 N1 1.0(5) no . . . .
N2 C2 C3 C4 -178.2(4) no . . . .
N2 C2 C7 C6 178.7(5) no . . . .
C3 C2 C7 C6 -2.0(7) no . . . .
C7 C2 C3 N1 -178.4(4) no . . . .
C7 C2 C3 C4 2.4(7) no . . . .
N1 C3 C4 C5 179.7(4) no . . . .
C2 C3 C4 C5 -1.3(7) no . . . .
C3 C4 C5 C6 -0.1(8) no . . . .
C4 C5 C6 C7 0.4(9) no . . . .
C5 C6 C7 C2 0.6(8) no . . . .
N2 C8 C9 C10 -89.3(6) no . . . .
N2 C8 C9 C12 95.6(8) no . . . .
C8 C9 C10 C9 -170.5(7) no . . . 4_555
C8 C9 C10 C11 9.2(12) no . . . .
C8 C9 C12 C13 -5.4(11) no . . . .
C8 C9 C12 C14 173.3(7) no . . . .
C10 C9 C12 C13 179.7(7) no . . . .
C10 C9 C12 C14 -1.6(11) no . . . .
C12 C9 C10 C9 4.5(12) no . . . 4_555
C12 C9 C10 C11 -175.8(7) no . . . .
C9 C12 C14 C12 -1.4(15) no . . . 4_555
C13 C12 C14 C12 177.3(9) no . . . 4_555
N4 C16 C17 N3 -0.1(7) no . . . .
N4 C16 C17 C18 -177.2(5) no . . . .
N4 C16 C21 C20 177.9(6) no . . . .
C17 C16 C21 C20 -1.2(10) no . . . .
C21 C16 C17 N3 179.2(6) no . . . .
C21 C16 C17 C18 2.0(10) no . . . .
N3 C17 C18 C19 -178.5(6) no . . . .
C16 C17 C18 C19 -2.1(10) no . . . .
C17 C18 C19 C20 1.4(12) no . . . .
C18 C19 C20 C21 -0.6(13) no . . . .
C19 C20 C21 C16 0.5(12) no . . . .
N4 C22 C23 C24 -88.3(6) no . . . .
N4 C22 C23 C26 94.4(6) no . . . .
C22 C23 C24 C23 -174.8(4) no . . . 4_555
C22 C23 C24 C25 3.2(7) no . . . .
C22 C23 C26 C27 -3.1(6) no . . . .
C22 C23 C26 C28 176.4(4) no . . . .
C24 C23 C26 C27 179.6(4) no . . . .
C24 C23 C26 C28 -0.8(6) no . . . .
C26 C23 C24 C23 2.5(7) no . . . 4_555
C26 C23 C24 C25 -179.5(4) no . . . .
C23 C26 C28 C26 -0.9(8) no . . . 4_555
C27 C26 C28 C26 178.6(5) no . . . 4_555

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C1 2.954(8) no . 2_757
Cu1 C3 3.092(6) no . 2_757
Cu1 C15 2.917(5) no . 2_757
Cu1 C17 3.112(6) no . 2_757
S1 O2 2.204(13) no . 2_757
S1 O3 2.28(3) no . 2_757
O1 C1 3.10(4) no . .
O1 C1 3.54(4) no . 2_757
O1 C15 3.15(2) no . .
O1 C15 3.30(2) no . 2_757
O2 O3 2.68(3) no . 2_757
O2 C1 3.515(13) no . 2_757
O2 C1 3.515(13) no . 3_757
O2 C15 3.235(11) no . .
O2 C15 3.235(11) no . 4_555
O3 C1 3.346(11) no . 2_757
O3 C1 3.346(11) no . 3_757
O3 C15 3.588(12) no . 2_757
O3 C15 3.588(12) no . 3_757
O5 O5 2.45(4) no . 2_655
O5 O7 3.27(3) no . 3_655
N1 C7 3.573(8) no . .
N1 C15 3.120(8) no . 2_757
N1 C17 3.348(5) no . .
N1 C18 3.338(7) no . .
N2 C4 3.513(9) no . .
N2 C10 3.312(6) no . .
N2 C11 3.403(6) no . .
N2 C12 3.374(9) no . .
N3 C1 3.269(7) no . .
N3 C3 3.208(9) no . 2_757
N3 C4 3.238(9) no . 2_757
N3 C21 3.582(8) no . .
N4 C18 3.524(7) no . .
N4 C24 3.306(5) no . .
N4 C25 3.440(8) no . .
N4 C26 3.362(9) no . .
N4 C27 3.587(12) no . .
C1 C4 3.504(8) no . .
C1 C7 3.543(7) no . .
C1 C9 2.940(10) no . .
C1 C12 3.573(11) no . .
C2 C5 2.698(8) no . .
C3 C6 2.744(8) no . .
C3 C15 3.361(9) no . 2_757
C4 C7 2.828(11) no . .
C4 C15 3.544(9) no . 2_757
C4 C17 3.418(11) no . 2_757
C7 C8 3.124(8) no . .
C8 C11 2.891(8) no . .
C8 C13 2.947(9) no . .
C9 C12 2.790(7) no . 4_555
C10 C12 2.414(8) no . 4_555
C10 C14 2.742(10) no . .
C11 C28 3.569(15) no . 2_757
C15 C18 3.519(9) no . .
C15 C21 3.547(9) no . .
C15 C23 2.936(6) no . .
C15 C26 3.542(8) no . .
C16 C19 2.717(9) no . .
C17 C20 2.740(9) no . .
C18 C21 2.833(7) no . .
C21 C22 3.115(10) no . .
C22 C25 2.894(11) no . .
C22 C27 2.940(14) no . .
C23 C26 2.775(9) no . 4_555
C24 C26 2.410(12) no . 4_555
C24 C28 2.752(16) no . .
O4 O9 2.89(4) no . 2_655
O4 O11 3.39(4) no . .
O4 O11 3.39(4) no . 4_555
O5 O8 2.75(3) no . 4_555
O5 O10 2.39(3) no . .
O5 O10 3.37(4) no . 2_655
O5 O11 2.91(5) no . 2_655
O5 C8 3.42(3) no . 3_756
O6 O8 3.59(3) no . .
O6 O9 2.89(4) no . .
O6 O10 2.64(3) no . 4_555
O6 O11 2.56(5) no . 3_655
O6 C11 3.48(4) no . 2_756
O7 O8 2.74(3) no . .
O7 O8 3.58(3) no . 4_555
O7 O9 3.18(4) no . 2_655
O7 C25 3.505(18) no . .
O8 O5 2.75(3) no . 4_555
O8 O6 3.59(3) no . .
O8 O7 2.74(3) no . .
O8 O7 3.58(3) no . 4_555
O8 O10 3.16(3) no . 3_655
O8 O10 3.07(3) no . 4_555
O8 O11 3.02(5) no . 4_555
O8 C5 3.586(15) no . 8_454
O8 C22 3.403(15) no . .
O9 O4 2.89(4) no . 2_655
O9 O6 2.89(4) no . .
O9 O6 2.89(4) no . 4_555
O9 O7 3.18(4) no . 2_655
O9 O7 3.18(4) no . 3_655
O9 O11 2.84(4) no . 2_655
O9 O11 2.84(4) no . 3_655
O9 C23 3.502(13) no . 2_655
O9 C23 3.502(13) no . 3_655
O9 C24 3.493(15) no . 2_655
O9 C26 3.571(16) no . 2_655
O9 C26 3.571(16) no . 3_655
O10 O5 2.39(3) no . .
O10 O5 3.37(4) no . 2_655
O10 O6 2.64(3) no . 4_555
O10 O8 3.16(3) no . 3_655
O10 O8 3.07(3) no . 4_555
O10 O10 2.94(5) no . 2_655
O10 O11 1.87(5) no . 2_655
O10 C8 3.51(3) no . 3_756
O11 O4 3.39(4) no . .
O11 O5 2.91(5) no . 2_655
O11 O6 2.56(5) no . 3_655
O11 O8 3.02(5) no . 4_555
O11 O9 2.84(4) no . 2_655
O11 O10 1.87(5) no . 2_655
O11 C19 3.58(4) no . 6_646
C2 C6 3.475(9) no . 7_757
C5 O8 3.586(15) no . 8_556
C6 C2 3.475(9) no . 7_757
C6 C7 3.518(8) no . 7_757
C7 C6 3.518(8) no . 7_757
C7 C7 3.510(7) no . 7_757
C8 O5 3.42(3) no . 3_756
C8 O10 3.51(3) no . 3_756
C11 O6 3.48(4) no . 2_756
C11 O6 3.48(4) no . 3_756
C14 C25 3.50(2) no . 2_756
C19 O11 3.58(4) no . 6_656
C21 C21 3.594(10) no . 7_656
C22 O8 3.403(15) no . .
C23 O9 3.502(13) no . 2_655
C24 O9 3.493(15) no . 2_655
C25 O7 3.505(18) no . .
C25 O7 3.505(18) no . 4_555
C25 C14 3.50(2) no . 2_756
C26 O9 3.571(16) no . 2_655
Cu1 H1 3.0892 no . .
Cu1 H1 3.0892 no . 2_757
Cu1 H4 3.3394 no . .
Cu1 H4 3.3394 no . 2_757
Cu1 H15 3.0365 no . .
Cu1 H15 3.0365 no . 2_757
Cu1 H18 3.3986 no . .
Cu1 H18 3.3986 no . 2_757
S1 H1 3.1147 no . 2_757
S1 H1 3.1147 no . 3_757
S1 H15 3.2636 no . .
S1 H15 3.5048 no . 2_757
S1 H15 3.5048 no . 3_757
S1 H15 3.2636 no . 4_555
O1 H1 2.7171 no . .
O1 H1 3.2284 no . 2_757
O1 H15 2.8051 no . .
O1 H15 2.8648 no . 2_757
O2 H1 3.2191 no . 2_757
O2 H1 3.2191 no . 3_757
O2 H11B 3.3503 no . 2_757
O2 H11B 3.3503 no . 3_757
O2 H11C 3.3503 no . 2_757
O2 H11C 3.3503 no . 3_757
O2 H15 2.3816 no . .
O2 H15 2.3816 no . 4_555
O3 H1 2.5258 no . 2_757
O3 H1 2.5258 no . 3_757
O3 H15 3.2953 no . 2_757
O3 H15 3.2953 no . 3_757
N1 H4 2.7922 no . .
N1 H15 2.9900 no . 2_757
N1 H18 2.7957 no . .
N2 H7 2.7889 no . .
N2 H11B 2.7072 no . 4_555
N2 H11C 2.7072 no . .
N2 H13A 3.0864 no . .
N3 H1 3.0797 no . .
N3 H4 2.8260 no . 2_757
N3 H18 2.8054 no . .
N4 H21 2.7849 no . .
N4 H25B 2.7507 no . 4_555
N4 H25C 2.7507 no . .
N4 H27A 2.9468 no . .
C1 H8A 3.1763 no . .
C1 H8B 3.0724 no . .
C1 H11B 3.1441 no . 4_555
C1 H11C 3.1441 no . .
C1 H13A 3.1811 no . .
C1 H15 3.4793 no . 2_757
C1 H18 3.3752 no . .
C2 H1 3.0771 no . .
C2 H4 3.2479 no . .
C2 H6 3.1775 no . .
C2 H8A 2.7094 no . .
C2 H8B 2.7957 no . .
C2 H11B 3.4844 no . 4_555
C2 H11C 3.4844 no . .
C2 H27A 3.3812 no . 2_757
C2 H27B 3.5090 no . 2_757
C3 H1 3.0358 no . .
C3 H5 3.1946 no . .
C3 H7 3.2665 no . .
C3 H15 3.3985 no . 2_757
C3 H18 3.0004 no . .
C3 H27A 3.4401 no . 2_757
C4 H6 3.2477 no . .
C4 H18 3.3746 no . .
C4 H27A 3.5524 no . 2_757
C5 H7 3.2447 no . .
C5 H27A 3.5487 no . 2_757
C6 H4 3.2641 no . .
C6 H27A 3.4823 no . 2_757
C7 H5 3.2227 no . .
C7 H8A 2.9834 no . .
C7 H8B 3.1923 no . .
C7 H27A 3.4108 no . 2_757
C7 H27B 3.3880 no . 2_757
C8 H1 2.7929 no . .
C8 H7 2.9384 no . .
C8 H11A 3.1329 no . .
C8 H11B 2.5508 no . 4_555
C8 H11C 2.5508 no . .
C8 H13A 2.8150 no . .
C8 H13C 2.9620 no . .
C9 H1 2.7015 no . .
C9 H11A 2.9461 no . .
C9 H11B 3.2541 no . .
C9 H11B 2.6066 no . 4_555
C9 H11C 2.6066 no . .
C9 H11C 3.2541 no . 4_555
C9 H13A 2.7200 no . .
C9 H13B 3.2907 no . .
C9 H13C 2.8233 no . .
C9 H14 3.2058 no . .
C10 H1 3.2849 no . .
C10 H1 3.2849 no . 4_555
C10 H8A 2.5737 no . .
C10 H8A 2.5737 no . 4_555
C10 H8B 3.2350 no . .
C10 H8B 3.2350 no . 4_555
C11 H8A 2.5455 no . .
C11 H8A 2.5455 no . 4_555
C11 H28 3.1105 no . 2_757
C12 H1 3.1392 no . .
C12 H8A 3.2127 no . .
C12 H8B 2.5720 no . .
C13 H1 3.5643 no . .
C13 H8B 2.5488 no . .
C13 H14 2.6110 no . .
C14 H13A 3.1520 no . .
C14 H13A 3.1520 no . 4_555
C14 H13B 2.5294 no . .
C14 H13B 2.5294 no . 4_555
C14 H13C 3.0432 no . .
C14 H13C 3.0432 no . 4_555
C15 H4 3.4058 no . 2_757
C15 H22A 3.1832 no . .
C15 H22B 3.0707 no . .
C15 H25B 3.2551 no . 4_555
C15 H25C 3.2551 no . .
C15 H27A 3.1566 no . .
C16 H4 3.3733 no . 2_757
C16 H15 3.0726 no . .
C16 H18 3.2510 no . .
C16 H20 3.1847 no . .
C16 H22A 2.7152 no . .
C16 H22B 2.7864 no . .
C16 H25B 3.5341 no . 4_555
C16 H25C 3.5341 no . .
C17 H1 3.5858 no . .
C17 H4 2.7558 no . 2_757
C17 H15 3.0519 no . .
C17 H19 3.2036 no . .
C17 H21 3.2689 no . .
C18 H4 3.0195 no . 2_757
C18 H20 3.2474 no . .
C19 H21 3.2529 no . .
C20 H18 3.2644 no . .
C21 H19 3.2327 no . .
C21 H22A 2.9918 no . .
C21 H22B 3.1660 no . .
C22 H15 2.7965 no . .
C22 H21 2.9279 no . .
C22 H25A 3.1631 no . .
C22 H25B 2.5295 no . 4_555
C22 H25C 2.5295 no . .
C22 H27A 2.6193 no . .
C22 H27C 3.1734 no . .
C23 H15 2.6946 no . .
C23 H25A 2.9289 no . .
C23 H25B 3.2438 no . .
C23 H25B 2.5983 no . 4_555
C23 H25C 2.5983 no . .
C23 H25C 3.2438 no . 4_555
C23 H27A 2.6503 no . .
C23 H27B 3.2760 no . .
C23 H27C 2.9382 no . .
C23 H28 3.2150 no . .
C24 H15 3.2634 no . .
C24 H15 3.2634 no . 4_555
C24 H22A 2.5972 no . .
C24 H22A 2.5972 no . 4_555
C24 H22B 3.2464 no . .
C24 H22B 3.2464 no . 4_555
C25 H22A 2.5370 no . .
C25 H22A 2.5370 no . 4_555
C26 H11B 3.5537 no . 3_757
C26 H11C 3.5537 no . 2_757
C26 H15 3.1018 no . .
C26 H22A 3.2290 no . .
C26 H22B 2.5845 no . .
C27 H11B 3.5552 no . 3_757
C27 H11C 3.5552 no . 2_757
C27 H15 3.5410 no . .
C27 H22B 2.5355 no . .
C27 H28 2.6233 no . .
C28 H11B 3.2462 no . 2_757
C28 H11B 3.2462 no . 3_757
C28 H11C 3.2462 no . 2_757
C28 H11C 3.2462 no . 3_757
C28 H27A 3.2214 no . .
C28 H27A 3.2214 no . 4_555
C28 H27B 2.5791 no . .
C28 H27B 2.5791 no . 4_555
C28 H27C 2.9553 no . .
C28 H27C 2.9553 no . 4_555
H1 H8A 3.5141 no . .
H1 H8B 3.3625 no . .
H1 H11B 3.2441 no . 4_555
H1 H11C 3.2441 no . .
H1 H13A 3.0095 no . .
H4 H5 2.3054 no . .
H4 H18 3.4092 no . .
H4 H18 3.1502 no . 2_757
H5 H6 2.2999 no . .
H6 H7 2.3041 no . .
H7 H8A 2.6037 no . .
H7 H8B 2.9089 no . .
H7 H27B 3.4361 no . 2_757
H8A H11A 2.5294 no . .
H8A H11B 3.4930 no . .
H8A H11B 2.2265 no . 4_555
H8A H11C 2.2265 no . .
H8A H11C 3.4930 no . 4_555
H8B H11B 3.5031 no . 4_555
H8B H11C 3.5031 no . .
H8B H13A 2.4474 no . .
H8B H13B 3.5054 no . .
H8B H13C 2.3116 no . .
H11A H27B 3.5634 no . 2_757
H11A H27B 3.5634 no . 3_757
H11A H28 2.9834 no . 2_757
H11B H27B 2.9043 no . 3_757
H11B H28 2.9094 no . 2_757
H11C H27B 2.9043 no . 2_757
H11C H28 2.9094 no . 2_757
H13A H14 3.3316 no . .
H13B H14 2.2963 no . .
H13C H14 3.1775 no . .
H15 H22A 3.5213 no . .
H15 H22B 3.3618 no . .
H15 H25B 3.3640 no . 4_555
H15 H25C 3.3640 no . .
H15 H27A 3.0639 no . .
H18 H19 2.3177 no . .
H19 H20 2.3013 no . .
H20 H21 2.3010 no . .
H21 H22A 2.6140 no . .
H21 H22B 2.8761 no . .
H22A H25A 2.5674 no . .
H22A H25B 3.4741 no . .
H22A H25B 2.1575 no . 4_555
H22A H25C 2.1575 no . .
H22A H25C 3.4741 no . 4_555
H22A H27A 3.5421 no . .
H22B H25B 3.4719 no . 4_555
H22B H25C 3.4719 no . .
H22B H27A 2.1805 no . .
H22B H27B 3.4770 no . .
H22B H27C 2.5515 no . .
H27A H28 3.4443 no . .
H27B H28 2.3787 no . .
H27C H28 3.0296 no . .
S2 H11A 3.4029 no . 2_756
O4 H11A 2.9616 no . 1_454
O5 H8A 2.7964 no . 3_756
O5 H8B 3.4298 no . 3_756
O5 H11A 3.1403 no . 2_756
O6 H8A 2.9232 no . 2_756
O6 H11A 2.6745 no . 2_756
O7 H22A 3.5656 no . .
O7 H25A 2.5875 no . .
O8 H4 3.4204 no . 8_454
O8 H5 2.8780 no . 8_454
O8 H8B 2.9488 no . 2_756
O8 H13C 2.9150 no . 2_756
O8 H21 2.9368 no . .
O8 H22A 2.6007 no . .
O8 H22B 3.3473 no . .
O9 H11A 2.7453 no . 2_756
O9 H28 2.9436 no . 1_554
O10 H7 2.7047 no . 3_756
O10 H8A 2.8249 no . 3_756
O10 H8B 3.2752 no . 3_756
O10 H18 3.2134 no . 5_444
O10 H19 3.5167 no . 5_444
O11 H7 2.9858 no . 4_454
O11 H8A 3.0223 no . 4_454
O11 H11A 3.5176 no . 1_454
O11 H19 2.9051 no . 6_646
O11 H22B 3.5351 no . 4_555
O11 H27B 3.2844 no . 3_656
N2 H6 3.4727 no . 7_757
C2 H6 3.4409 no . 7_757
C5 H7 3.5456 no . 7_757
C5 H8B 3.0010 no . 7_757
C5 H13C 3.4275 no . 7_757
C5 H20 3.0550 no . 8_556
C5 H21 3.1805 no . 8_556
C6 H8B 3.3314 no . 7_757
C6 H13A 3.5269 no . 7_757
C6 H18 3.4261 no . 7_757
C6 H19 3.2702 no . 7_757
C6 H20 3.4413 no . 8_556
C7 H18 3.4547 no . 7_757
C7 H19 3.3613 no . 7_757
C8 H5 3.5614 no . 7_757
C12 H25A 3.5042 no . 2_756
C13 H5 3.3048 no . 7_757
C13 H6 3.5817 no . 7_757
C13 H13B 3.2350 no . 2_756
C14 H14 3.4715 no . 2_756
C14 H25A 3.1086 no . 2_756
C14 H25B 3.4126 no . 2_756
C14 H25B 3.4126 no . 3_756
C14 H25C 3.4126 no . 2_756
C14 H25C 3.4126 no . 3_756
C18 H6 3.0401 no . 7_757
C18 H7 3.5056 no . 7_757
C19 H6 3.0117 no . 7_757
C19 H7 3.5337 no . 7_757
C19 H22B 3.5587 no . 7_656
C20 H5 3.2685 no . 8_454
C20 H21 3.5242 no . 7_656
C20 H22B 3.2343 no . 7_656
C21 H5 3.0609 no . 8_454
C21 H13C 3.2392 no . 2_756
C21 H21 3.5144 no . 7_656
C25 H14 3.2128 no . 2_756
C27 H20 3.4627 no . 7_656
C27 H27C 3.2044 no . 2_656
H4 O8 3.4204 no . 8_556
H4 H21 3.5453 no . 8_556
H5 O8 2.8780 no . 8_556
H5 C8 3.5614 no . 7_757
H5 C13 3.3048 no . 7_757
H5 C20 3.2685 no . 8_556
H5 C21 3.0609 no . 8_556
H5 H8B 2.6108 no . 7_757
H5 H13A 3.1498 no . 7_757
H5 H13C 2.6045 no . 7_757
H5 H20 2.8187 no . 8_556
H5 H21 2.4247 no . 8_556
H6 N2 3.4727 no . 7_757
H6 C2 3.4409 no . 7_757
H6 C13 3.5817 no . 7_757
H6 C18 3.0401 no . 7_757
H6 C19 3.0117 no . 7_757
H6 H8B 3.2134 no . 7_757
H6 H13A 2.8388 no . 7_757
H6 H13C 3.4694 no . 7_757
H6 H18 2.7994 no . 7_757
H6 H19 2.7096 no . 7_757
H6 H20 3.4755 no . 8_556
H7 O10 2.7047 no . 3_756
H7 O11 2.9858 no . 4_656
H7 C5 3.5456 no . 7_757
H7 C18 3.5056 no . 7_757
H7 C19 3.5337 no . 7_757
H7 H18 2.8888 no . 7_757
H7 H19 2.9132 no . 7_757
H8A O5 2.7964 no . 3_756
H8A O6 2.9232 no . 2_756
H8A O10 2.8249 no . 3_756
H8A O11 3.0223 no . 4_656
H8B O5 3.4298 no . 3_756
H8B O8 2.9488 no . 2_756
H8B O10 3.2752 no . 3_756
H8B C5 3.0010 no . 7_757
H8B C6 3.3314 no . 7_757
H8B H5 2.6108 no . 7_757
H8B H6 3.2134 no . 7_757
H11A S2 3.4029 no . 2_756
H11A O4 2.9616 no . 1_656
H11A O5 3.1403 no . 2_756
H11A O5 3.1403 no . 3_756
H11A O6 2.6745 no . 2_756
H11A O6 2.6745 no . 3_756
H11A O9 2.7453 no . 2_756
H11A O11 3.5176 no . 1_656
H11A O11 3.5176 no . 4_656
H13A C6 3.5269 no . 7_757
H13A H5 3.1498 no . 7_757
H13A H6 2.8388 no . 7_757
H13A H13B 3.2965 no . 2_756
H13B C13 3.2350 no . 2_756
H13B H13A 3.2965 no . 2_756
H13B H13B 2.4062 no . 2_756
H13B H14 3.4328 no . 2_756
H13B H25B 3.2907 no . 3_756
H13B H25C 3.2907 no . 2_756
H13C O8 2.9150 no . 2_756
H13C C5 3.4275 no . 7_757
H13C C21 3.2392 no . 2_756
H13C H5 2.6045 no . 7_757
H13C H6 3.4694 no . 7_757
H13C H21 2.8675 no . 2_756
H13C H22A 3.2298 no . 2_756
H13C H25B 3.3555 no . 3_756
H13C H25C 3.3555 no . 2_756
H14 C14 3.4715 no . 2_756
H14 C25 3.2128 no . 2_756
H14 H13B 3.4328 no . 2_756
H14 H13B 3.4328 no . 3_756
H14 H14 2.7074 no . 2_756
H14 H25A 3.0832 no . 2_756
H14 H25B 3.0053 no . 2_756
H14 H25B 3.0053 no . 3_756
H14 H25C 3.0053 no . 2_756
H14 H25C 3.0053 no . 3_756
H18 O10 3.2134 no . 5_556
H18 C6 3.4261 no . 7_757
H18 C7 3.4547 no . 7_757
H18 H6 2.7994 no . 7_757
H18 H7 2.8888 no . 7_757
H19 O10 3.5167 no . 5_556
H19 O11 2.9051 no . 6_656
H19 C6 3.2702 no . 7_757
H19 C7 3.3613 no . 7_757
H19 H6 2.7096 no . 7_757
H19 H7 2.9132 no . 7_757
H19 H22B 3.3779 no . 7_656
H19 H27C 3.3904 no . 7_656
H20 C5 3.0550 no . 8_454
H20 C6 3.4413 no . 8_454
H20 C27 3.4627 no . 7_656
H20 H5 2.8187 no . 8_454
H20 H6 3.4755 no . 8_454
H20 H22B 2.7793 no . 7_656
H20 H27A 2.8549 no . 7_656
H20 H27C 3.1832 no . 7_656
H21 O8 2.9368 no . .
H21 C5 3.1805 no . 8_454
H21 C20 3.5242 no . 7_656
H21 C21 3.5144 no . 7_656
H21 H4 3.5453 no . 8_454
H21 H5 2.4247 no . 8_454
H21 H13C 2.8675 no . 2_756
H22A O7 3.5656 no . .
H22A O8 2.6007 no . .
H22A H13C 3.2298 no . 2_756
H22B O8 3.3473 no . .
H22B O11 3.5351 no . 4_555
H22B C19 3.5587 no . 7_656
H22B C20 3.2343 no . 7_656
H22B H19 3.3779 no . 7_656
H22B H20 2.7793 no . 7_656
H25A O7 2.5875 no . .
H25A O7 2.5875 no . 4_555
H25A C12 3.5042 no . 2_756
H25A C12 3.5042 no . 3_756
H25A C14 3.1086 no . 2_756
H25A H14 3.0832 no . 2_756
H25B C14 3.4126 no . 2_756
H25B H13B 3.2907 no . 3_756
H25B H13C 3.3555 no . 3_756
H25B H14 3.0053 no . 2_756
H25C C14 3.4126 no . 2_756
H25C H13B 3.2907 no . 2_756
H25C H13C 3.3555 no . 2_756
H25C H14 3.0053 no . 2_756
H27A H20 2.8549 no . 7_656
H27B O11 3.2844 no . 3_656
H27B H27C 3.1435 no . 2_656
H27C C27 3.2044 no . 2_656
H27C H19 3.3904 no . 7_656
H27C H20 3.1832 no . 7_656
H27C H27B 3.1435 no . 2_656
H27C H27C 2.4538 no . 2_656
H28 O9 2.9436 no . 1_556
H28 H28 3.5420 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 854022'
