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

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1451228'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C100 H100 Br4 Cu2 N16 O2'
_chemical_formula_moiety         'C100 H100 Br4 Cu2 N16 O2'
_chemical_formula_weight         2004.70
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X,+Z
3 -X,-Y,+Z
4 +Y,-X,+Z
5 -X,-Y,-Z
6 +Y,-X,-Z
7 +X,+Y,-Z
8 -Y,+X,-Z
9 1/2+X,1/2+Y,1/2+Z
10 1/2-Y,1/2+X,1/2+Z
11 1/2-X,1/2-Y,1/2+Z
12 1/2+Y,1/2-X,1/2+Z
13 1/2-X,1/2-Y,1/2-Z
14 1/2+Y,1/2-X,1/2-Z
15 1/2+X,1/2+Y,1/2-Z
16 1/2-Y,1/2+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.3248(10)
_cell_length_b                   15.3248(10)
_cell_length_c                   23.354(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5484.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5108
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.108
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2052.00
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.815

#==============================================================================
# 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            16804
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_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             2398
_reflns_number_gt                1813
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.1855
_refine_ls_number_restraints     36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2398
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0100P)²+30.0000P] 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          0.010
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.590
_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)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
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)
;

#==============================================================================
# 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
Br1A Br 0.1196(9) -0.0297(7) 0.5000 0.127(3) Uani 0.1400 8 d . . .
Br1B Br 0.0321(17) -0.0389(11) 0.5000 0.126(4) Uani 0.1100 8 d . . .
Br2A Br -0.1266(4) -0.0841(4) 0.1263(3) 0.163(3) Uani 0.2200 16 d . . .
Br2B Br -0.2384(7) -0.0225(5) 0.0858(4) 0.164(4) Uani 0.1550 16 d . . .
Cu1 Cu 0.0000 0.0000 0.33050(6) 0.0516(4) Uani 1.0 4 d . . .
O1 O 0.0000 0.0000 0.2167(4) 0.061(3) Uani 1.0 4 d . . .
N1 N 0.0835(3) 0.0992(3) 0.33641(19) 0.0498(11) Uani 1.0 16 d . . .
N2 N 0.2004(3) 0.1740(3) 0.36587(18) 0.0515(11) Uani 1.0 16 d . . .
C1 C 0.1512(4) 0.1026(4) 0.3723(3) 0.0529(13) Uani 1.0 16 d . . .
C2 C 0.1618(3) 0.2237(4) 0.3227(2) 0.0475(12) Uani 1.0 16 d . . .
C3 C 0.0893(4) 0.1771(3) 0.3050(3) 0.0489(12) Uani 1.0 16 d . . .
C4 C 0.0355(4) 0.2091(4) 0.2607(3) 0.0569(14) Uani 1.0 16 d . . .
C5 C 0.0584(4) 0.2871(4) 0.2374(3) 0.0628(15) Uani 1.0 16 d . . .
C6 C 0.1319(4) 0.3336(4) 0.2562(3) 0.0673(16) Uani 1.0 16 d . . .
C7 C 0.1838(4) 0.3036(4) 0.2989(3) 0.0621(15) Uani 1.0 16 d . . .
C8 C 0.2837(4) 0.1942(5) 0.3927(3) 0.0679(17) Uani 1.0 16 d . . .
C9 C 0.2993(4) 0.1452(4) 0.4481(3) 0.0553(14) Uani 1.0 16 d . . .
C10 C 0.2731(5) 0.1847(5) 0.5000 0.0526(18) Uani 1.0 8 d . . .
C11 C 0.2181(7) 0.2662(6) 0.5000 0.085(3) Uani 1.0 8 d . . .
C12 C 0.3437(4) 0.0661(4) 0.4479(3) 0.0619(15) Uani 1.0 16 d . . .
C13 C 0.3706(5) 0.0226(5) 0.3930(3) 0.088(3) Uani 1.0 16 d . . .
C14 C 0.3639(5) 0.0284(6) 0.5000 0.068(3) Uani 1.0 8 d . . .
H1 H 0.1631 0.0594 0.3992 0.0635 Uiso 1.0 16 calc R . .
H4 H -0.0132 0.1783 0.2481 0.0683 Uiso 1.0 16 calc R . .
H5 H 0.0244 0.3103 0.2081 0.0753 Uiso 1.0 16 calc R . .
H6 H 0.1454 0.3866 0.2389 0.0807 Uiso 1.0 16 calc R . .
H7 H 0.2319 0.3351 0.3117 0.0746 Uiso 1.0 16 calc R . .
H8A H 0.2863 0.2564 0.4003 0.0814 Uiso 1.0 16 calc R . .
H8B H 0.3303 0.1803 0.3660 0.0814 Uiso 1.0 16 calc R . .
H11A H 0.1638 0.2549 0.4809 0.1025 Uiso 0.5000 16 calc R . .
H11B H 0.2487 0.3120 0.4803 0.1025 Uiso 0.5000 16 calc R . .
H11C H 0.2069 0.2838 0.5387 0.1025 Uiso 0.5000 16 calc R . .
H13A H 0.3449 -0.0345 0.3910 0.1057 Uiso 1.0 16 calc R . .
H13B H 0.4330 0.0175 0.3918 0.1057 Uiso 1.0 16 calc R . .
H13C H 0.3510 0.0569 0.3611 0.1057 Uiso 1.0 16 calc R . .
H14 H 0.3926 -0.0251 0.5000 0.0817 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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
Br1A Br1A 2.671(18) yes . 2_555
Br1A Br1A 2.671(18) yes . 4_555
Br1A Br1B 1.35(3) yes . .
Br1A Br1B 1.56(3) yes . 2_555
Br1A Br1B 2.55(3) yes . 3_555
Br1A Br1B 2.43(3) yes . 4_555
Br1B Br1B 1.55(3) yes . 3_555
Br2A Br2B 2.174(12) yes . .
Cu1 N1 1.992(4) yes . .
Cu1 N1 1.992(4) yes . 2_555
Cu1 N1 1.992(4) yes . 3_555
Cu1 N1 1.992(4) yes . 4_555
N1 C1 1.335(7) yes . .
N1 C3 1.403(7) yes . .
N2 C1 1.338(7) yes . .
N2 C2 1.395(7) yes . .
N2 C8 1.455(8) yes . .
C2 C3 1.384(7) yes . .
C2 C7 1.386(8) yes . .
C3 C4 1.411(8) yes . .
C4 C5 1.361(8) yes . .
C5 C6 1.403(9) yes . .
C6 C7 1.356(9) yes . .
C8 C9 1.516(9) yes . .
C9 C10 1.413(7) yes . .
C9 C12 1.390(8) yes . .
C10 C11 1.507(13) yes . .
C12 C13 1.503(10) yes . .
C12 C14 1.382(8) 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 H11A 0.959 no . 7_556
C11 H11B 0.961 no . .
C11 H11B 0.961 no . 7_556
C11 H11C 0.960 no . .
C11 H11C 0.960 no . 7_556
C13 H13A 0.960 no . .
C13 H13B 0.960 no . .
C13 H13C 0.960 no . .
C14 H14 0.930 no . .
H11A H11A 0.891 no . 7_556
H11A H11C 0.919 no . 7_556
H11B H11B 0.919 no . 7_556
H11B H11C 0.891 no . 7_556

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
Br1A Br1A Br1A 90.0(6) yes 2_555 . 4_555
Br1A Br1A Br1B 64.9(9) yes 2_555 . .
Br1A Br1A Br1B 21.5(9) yes 2_555 . 2_555
Br1A Br1A Br1B 34.6(6) yes 2_555 . 3_555
Br1A Br1A Br1B 59.8(8) yes 2_555 . 4_555
Br1A Br1A Br1B 25.1(9) yes 4_555 . .
Br1A Br1A Br1B 68.5(11) yes 4_555 . 2_555
Br1A Br1A Br1B 55.4(6) yes 4_555 . 3_555
Br1A Br1A Br1B 30.2(7) yes 4_555 . 4_555
Br1B Br1A Br1B 43.4(12) yes . . 2_555
Br1B Br1A Br1B 30.3(9) yes . . 3_555
Br1B Br1A Br1B 5.1(10) yes . . 4_555
Br1B Br1A Br1B 13.1(10) yes 2_555 . 3_555
Br1B Br1A Br1B 38.3(11) yes 2_555 . 4_555
Br1B Br1A Br1B 25.2(8) yes 3_555 . 4_555
Br1A Br1B Br1A 84.9(11) yes . . 2_555
Br1A Br1B Br1A 149.7(12) yes . . 3_555
Br1A Br1B Br1A 133.4(16) yes . . 4_555
Br1A Br1B Br1B 123.5(16) yes . . 3_555
Br1A Br1B Br1A 64.8(7) yes 2_555 . 3_555
Br1A Br1B Br1A 141.7(16) yes 2_555 . 4_555
Br1A Br1B Br1B 38.7(10) yes 2_555 . 3_555
Br1A Br1B Br1A 76.9(12) yes 3_555 . 4_555
Br1A Br1B Br1B 26.1(11) yes 3_555 . 3_555
Br1A Br1B Br1B 103.0(18) yes 4_555 . 3_555
N1 Cu1 N1 89.73(16) yes . . 2_555
N1 Cu1 N1 172.1(2) yes . . 3_555
N1 Cu1 N1 89.73(16) yes . . 4_555
N1 Cu1 N1 89.73(16) yes 2_555 . 3_555
N1 Cu1 N1 172.1(2) yes 2_555 . 4_555
N1 Cu1 N1 89.73(16) yes 3_555 . 4_555
Cu1 N1 C1 124.9(4) yes . . .
Cu1 N1 C3 130.8(4) yes . . .
C1 N1 C3 104.2(4) yes . . .
C1 N2 C2 106.8(5) yes . . .
C1 N2 C8 128.3(5) yes . . .
C2 N2 C8 124.5(5) yes . . .
N1 C1 N2 113.5(5) yes . . .
N2 C2 C3 105.9(5) yes . . .
N2 C2 C7 131.9(5) yes . . .
C3 C2 C7 122.2(5) yes . . .
N1 C3 C2 109.5(5) yes . . .
N1 C3 C4 129.9(5) yes . . .
C2 C3 C4 120.5(5) yes . . .
C3 C4 C5 116.7(5) yes . . .
C4 C5 C6 121.8(6) yes . . .
C5 C6 C7 122.0(6) yes . . .
C2 C7 C6 116.8(6) yes . . .
N2 C8 C9 113.6(5) yes . . .
C8 C9 C10 118.4(6) yes . . .
C8 C9 C12 120.4(6) yes . . .
C10 C9 C12 121.0(6) yes . . .
C9 C10 C9 118.1(7) yes . . 7_556
C9 C10 C11 120.9(4) yes . . .
C9 C10 C11 120.9(4) yes 7_556 . .
C9 C12 C13 121.6(6) yes . . .
C9 C12 C14 118.1(6) yes . . .
C13 C12 C14 120.3(6) yes . . .
C12 C14 C12 123.4(8) yes . . 7_556
N1 C1 H1 123.249 no . . .
N2 C1 H1 123.240 no . . .
C3 C4 H4 121.673 no . . .
C5 C4 H4 121.664 no . . .
C4 C5 H5 119.094 no . . .
C6 C5 H5 119.087 no . . .
C5 C6 H6 119.017 no . . .
C7 C6 H6 119.008 no . . .
C2 C7 H7 121.585 no . . .
C6 C7 H7 121.586 no . . .
N2 C8 H8A 108.848 no . . .
N2 C8 H8B 108.855 no . . .
C9 C8 H8A 108.837 no . . .
C9 C8 H8B 108.841 no . . .
H8A C8 H8B 107.704 no . . .
C10 C11 H11A 109.547 no . . .
C10 C11 H11A 109.547 no . . 7_556
C10 C11 H11B 109.399 no . . .
C10 C11 H11B 109.399 no . . 7_556
C10 C11 H11C 109.476 no . . .
C10 C11 H11C 109.476 no . . 7_556
H11A C11 H11A 55.356 no . . 7_556
H11A C11 H11B 109.475 no . . .
H11A C11 H11B 141.043 no . . 7_556
H11A C11 H11C 109.529 no . . .
H11A C11 H11C 57.213 no . . 7_556
H11A C11 H11B 141.043 no 7_556 . .
H11A C11 H11B 109.475 no 7_556 . 7_556
H11A C11 H11C 57.213 no 7_556 . .
H11A C11 H11C 109.529 no 7_556 . 7_556
H11B C11 H11B 57.132 no . . 7_556
H11B C11 H11C 109.401 no . . .
H11B C11 H11C 55.292 no . . 7_556
H11B C11 H11C 55.292 no 7_556 . .
H11B C11 H11C 109.401 no 7_556 . 7_556
H11C C11 H11C 141.032 no . . 7_556
C12 C13 H13A 109.461 no . . .
C12 C13 H13B 109.468 no . . .
C12 C13 H13C 109.467 no . . .
H13A C13 H13B 109.472 no . . .
H13A C13 H13C 109.474 no . . .
H13B C13 H13C 109.485 no . . .
C12 C14 H14 118.298 no . . .
C12 C14 H14 118.298 no 7_556 . .
C11 H11A H11A 62.322 no . . 7_556
C11 H11A H11C 61.429 no . . 7_556
H11A H11A H11C 119.994 no 7_556 . 7_556
C11 H11B H11B 61.434 no . . 7_556
C11 H11B H11C 62.311 no . . 7_556
H11B H11B H11C 120.000 no 7_556 . 7_556
C11 H11C H11A 61.359 no . . 7_556
C11 H11C H11B 62.397 no . . 7_556
H11A H11C H11B 120.006 no 7_556 . 7_556

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
Br1A Br1A Br1A Br1A 0.0 no 2_555 . 4_555 3_555
Br1A Br1A Br1A Br1B 0.0 no 2_555 . 4_555 4_555
Br1A Br1A Br1A Br1B 0.0 no 2_555 . 4_555 .
Br1A Br1A Br1A Br1B 0.0 no 2_555 . 4_555 2_555
Br1A Br1A Br1A Br1B 0.0 no 2_555 . 4_555 3_555
Br1A Br1A Br1A Br1A 0.0 no 4_555 . 2_555 3_555
Br1A Br1A Br1A Br1B 0.0 no 4_555 . 2_555 2_555
Br1A Br1A Br1A Br1B 0.0 no 4_555 . 2_555 3_555
Br1A Br1A Br1A Br1B 0.0 no 4_555 . 2_555 4_555
Br1A Br1A Br1A Br1B 0.0 no 4_555 . 2_555 .
Br1A Br1A Br1B Br1A 0.0 no 2_555 . . 2_555
Br1A Br1A Br1B Br1A 0.0 no 2_555 . . 3_555
Br1A Br1A Br1B Br1A 180.0 no 2_555 . . 4_555
Br1A Br1A Br1B Br1B 0.0 no 2_555 . . 3_555
Br1B Br1A Br1A Br1A 0.0 no . . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no . . 2_555 2_555
Br1B Br1A Br1A Br1B 0.0 no . . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no . . 2_555 4_555
Br1B Br1A Br1A Br1B 0.0 no . . 2_555 .
Br1A Br1A Br1B Br1A 0.0 no 2_555 . 2_555 2_555
Br1A Br1A Br1B Br1A 180.0 no 2_555 . 2_555 3_555
Br1A Br1A Br1B Br1A 180.0 no 2_555 . 2_555 4_555
Br1A Br1A Br1B Br1B 180.0 no 2_555 . 2_555 4_555
Br1B Br1A Br1A Br1A 0.0 no 2_555 . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 2_555 2_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 2_555 4_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 2_555 .
Br1A Br1A Br1B Br1A 180.0 no 2_555 . 3_555 3_555
Br1A Br1A Br1B Br1A 180.0 no 2_555 . 3_555 4_555
Br1A Br1A Br1B Br1A 0.0 no 2_555 . 3_555 2_555
Br1A Br1A Br1B Br1B 180.0 no 2_555 . 3_555 .
Br1B Br1A Br1A Br1A 0.0 no 3_555 . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 2_555 2_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 2_555 4_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 2_555 .
Br1A Br1A Br1B Br1A 180.0 no 2_555 . 4_555 4_555
Br1A Br1A Br1B Br1A 0.0 no 2_555 . 4_555 2_555
Br1A Br1A Br1B Br1A 0.0 no 2_555 . 4_555 3_555
Br1A Br1A Br1B Br1B 0.0 no 2_555 . 4_555 2_555
Br1B Br1A Br1A Br1A 0.0 no 4_555 . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 2_555 2_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 2_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 2_555 4_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 2_555 .
Br1A Br1A Br1B Br1A 180.0 no 4_555 . . 2_555
Br1A Br1A Br1B Br1A 180.0 no 4_555 . . 3_555
Br1A Br1A Br1B Br1A 0.0 no 4_555 . . 4_555
Br1A Br1A Br1B Br1B 180.0 no 4_555 . . 3_555
Br1B Br1A Br1A Br1A 0.0 no . . 4_555 3_555
Br1B Br1A Br1A Br1B 0.0 no . . 4_555 4_555
Br1B Br1A Br1A Br1B 0.0 no . . 4_555 .
Br1B Br1A Br1A Br1B 0.0 no . . 4_555 2_555
Br1B Br1A Br1A Br1B 0.0 no . . 4_555 3_555
Br1A Br1A Br1B Br1A 180.0 no 4_555 . 2_555 2_555
Br1A Br1A Br1B Br1A 0.0 no 4_555 . 2_555 3_555
Br1A Br1A Br1B Br1A 0.0 no 4_555 . 2_555 4_555
Br1A Br1A Br1B Br1B 0.0 no 4_555 . 2_555 4_555
Br1B Br1A Br1A Br1A 0.0 no 2_555 . 4_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 4_555 4_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 4_555 .
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 4_555 2_555
Br1B Br1A Br1A Br1B 0.0 no 2_555 . 4_555 3_555
Br1A Br1A Br1B Br1A 0.0 no 4_555 . 3_555 3_555
Br1A Br1A Br1B Br1A 0.0 no 4_555 . 3_555 4_555
Br1A Br1A Br1B Br1A 180.0 no 4_555 . 3_555 2_555
Br1A Br1A Br1B Br1B 0.0 no 4_555 . 3_555 .
Br1B Br1A Br1A Br1A 0.0 no 3_555 . 4_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 4_555 4_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 4_555 .
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 4_555 2_555
Br1B Br1A Br1A Br1B 0.0 no 3_555 . 4_555 3_555
Br1A Br1A Br1B Br1A 0.0 no 4_555 . 4_555 4_555
Br1A Br1A Br1B Br1A 180.0 no 4_555 . 4_555 2_555
Br1A Br1A Br1B Br1A 180.0 no 4_555 . 4_555 3_555
Br1A Br1A Br1B Br1B 180.0 no 4_555 . 4_555 2_555
Br1B Br1A Br1A Br1A 0.0 no 4_555 . 4_555 3_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 4_555 4_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 4_555 .
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 4_555 2_555
Br1B Br1A Br1A Br1B 0.0 no 4_555 . 4_555 3_555
Br1B Br1A Br1B Br1A 180.0 no . . 2_555 2_555
Br1B Br1A Br1B Br1A 0.0 no . . 2_555 3_555
Br1B Br1A Br1B Br1A 0.0 no . . 2_555 4_555
Br1B Br1A Br1B Br1B 0.0 no . . 2_555 4_555
Br1B Br1A Br1B Br1A 0.0 no 2_555 . . 2_555
Br1B Br1A Br1B Br1A 0.0 no 2_555 . . 3_555
Br1B Br1A Br1B Br1A 180.0 no 2_555 . . 4_555
Br1B Br1A Br1B Br1B 0.0 no 2_555 . . 3_555
Br1B Br1A Br1B Br1A 0.0 no . . 3_555 3_555
Br1B Br1A Br1B Br1A 0.0 no . . 3_555 4_555
Br1B Br1A Br1B Br1A 180.0 no . . 3_555 2_555
Br1B Br1A Br1B Br1B 0.0 no . . 3_555 .
Br1B Br1A Br1B Br1A 0.0 no 3_555 . . 2_555
Br1B Br1A Br1B Br1A 0.0 no 3_555 . . 3_555
Br1B Br1A Br1B Br1A 180.0 no 3_555 . . 4_555
Br1B Br1A Br1B Br1B 0.0 no 3_555 . . 3_555
Br1B Br1A Br1B Br1A 180.0 no 2_555 . 4_555 4_555
Br1B Br1A Br1B Br1A 0.0 no 2_555 . 4_555 2_555
Br1B Br1A Br1B Br1A 0.0 no 2_555 . 4_555 3_555
Br1B Br1A Br1B Br1B 0.0 no 2_555 . 4_555 2_555
Br1B Br1A Br1B Br1A 180.0 no 4_555 . 2_555 2_555
Br1B Br1A Br1B Br1A 0.0 no 4_555 . 2_555 3_555
Br1B Br1A Br1B Br1A 0.0 no 4_555 . 2_555 4_555
Br1B Br1A Br1B Br1B 0.0 no 4_555 . 2_555 4_555
Br1B Br1A Br1B Br1A 180.0 no 3_555 . 4_555 4_555
Br1B Br1A Br1B Br1A 0.0 no 3_555 . 4_555 2_555
Br1B Br1A Br1B Br1A 0.0 no 3_555 . 4_555 3_555
Br1B Br1A Br1B Br1B 0.0 no 3_555 . 4_555 2_555
Br1B Br1A Br1B Br1A 0.0 no 4_555 . 3_555 3_555
Br1B Br1A Br1B Br1A 0.0 no 4_555 . 3_555 4_555
Br1B Br1A Br1B Br1A 180.0 no 4_555 . 3_555 2_555
Br1B Br1A Br1B Br1B 0.0 no 4_555 . 3_555 .
Br1A Br1B Br1B Br1A 180.0 no . . 3_555 3_555
Br1A Br1B Br1B Br1A 180.0 no . . 3_555 4_555
Br1A Br1B Br1B Br1A 0.0 no . . 3_555 .
Br1A Br1B Br1B Br1A 0.0 no . . 3_555 2_555
Br1A Br1B Br1B Br1A 180.0 no 2_555 . 3_555 3_555
Br1A Br1B Br1B Br1A 180.0 no 2_555 . 3_555 4_555
Br1A Br1B Br1B Br1A 0.0 no 2_555 . 3_555 .
Br1A Br1B Br1B Br1A 0.0 no 2_555 . 3_555 2_555
Br1A Br1B Br1B Br1A 0.0 no 3_555 . 3_555 3_555
Br1A Br1B Br1B Br1A 0.0 no 3_555 . 3_555 4_555
Br1A Br1B Br1B Br1A 180.0 no 3_555 . 3_555 .
Br1A Br1B Br1B Br1A 180.0 no 3_555 . 3_555 2_555
Br1A Br1B Br1B Br1A 0.0 no 4_555 . 3_555 3_555
Br1A Br1B Br1B Br1A 0.0 no 4_555 . 3_555 4_555
Br1A Br1B Br1B Br1A 180.0 no 4_555 . 3_555 .
Br1A Br1B Br1B Br1A 180.0 no 4_555 . 3_555 2_555
N1 Cu1 N1 C1 -42.0(4) no . . 2_555 2_555
N1 Cu1 N1 C3 135.2(4) no . . 2_555 2_555
N1 Cu1 N1 C1 130.1(4) no 2_555 . . .
N1 Cu1 N1 C3 -52.8(4) no 2_555 . . .
N1 Cu1 N1 C1 130.1(4) no . . 4_555 4_555
N1 Cu1 N1 C3 -52.8(4) no . . 4_555 4_555
N1 Cu1 N1 C1 -42.0(4) no 4_555 . . .
N1 Cu1 N1 C3 135.2(4) no 4_555 . . .
N1 Cu1 N1 C1 -42.0(4) no 2_555 . 3_555 3_555
N1 Cu1 N1 C3 135.2(4) no 2_555 . 3_555 3_555
N1 Cu1 N1 C1 130.1(4) no 3_555 . 2_555 2_555
N1 Cu1 N1 C3 -52.8(4) no 3_555 . 2_555 2_555
N1 Cu1 N1 C1 -42.0(4) no 3_555 . 4_555 4_555
N1 Cu1 N1 C3 135.2(4) no 3_555 . 4_555 4_555
N1 Cu1 N1 C1 130.1(4) no 4_555 . 3_555 3_555
N1 Cu1 N1 C3 -52.8(4) no 4_555 . 3_555 3_555
Cu1 N1 C1 N2 176.5(3) no . . . .
Cu1 N1 C3 C2 -176.5(3) no . . . .
Cu1 N1 C3 C4 2.1(8) no . . . .
C1 N1 C3 C2 1.1(5) no . . . .
C1 N1 C3 C4 179.7(5) no . . . .
C3 N1 C1 N2 -1.3(6) no . . . .
C1 N2 C2 C3 -0.3(5) no . . . .
C1 N2 C2 C7 179.2(5) no . . . .
C2 N2 C1 N1 1.1(6) no . . . .
C1 N2 C8 C9 -23.2(8) no . . . .
C8 N2 C1 N1 -172.3(5) no . . . .
C2 N2 C8 C9 164.5(5) no . . . .
C8 N2 C2 C3 173.3(5) no . . . .
C8 N2 C2 C7 -7.2(8) no . . . .
N2 C2 C3 N1 -0.5(6) no . . . .
N2 C2 C3 C4 -179.2(4) no . . . .
N2 C2 C7 C6 179.1(5) no . . . .
C3 C2 C7 C6 -1.4(8) no . . . .
C7 C2 C3 N1 180.0(5) no . . . .
C7 C2 C3 C4 1.2(8) no . . . .
N1 C3 C4 C5 -179.0(5) no . . . .
C2 C3 C4 C5 -0.5(8) no . . . .
C3 C4 C5 C6 0.1(8) no . . . .
C4 C5 C6 C7 -0.4(10) no . . . .
C5 C6 C7 C2 1.0(9) no . . . .
N2 C8 C9 C10 -91.4(6) no . . . .
N2 C8 C9 C12 92.9(6) no . . . .
C8 C9 C10 C9 -170.7(5) no . . . 7_556
C8 C9 C10 C11 9.9(9) no . . . .
C8 C9 C12 C13 -5.6(8) no . . . .
C8 C9 C12 C14 173.6(5) no . . . .
C10 C9 C12 C13 178.9(5) no . . . .
C10 C9 C12 C14 -1.9(8) no . . . .
C12 C9 C10 C9 4.9(9) no . . . 7_556
C12 C9 C10 C11 -174.5(5) no . . . .
C9 C12 C14 C12 -1.3(10) no . . . 7_556
C13 C12 C14 C12 177.9(6) no . . . 7_556

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 2.966(6) no . 2_555
Cu1 C1 2.966(6) no . 3_555
Cu1 C1 2.966(6) no . 4_555
Cu1 C3 3.097(5) no . 2_555
Cu1 C3 3.097(5) no . 3_555
Cu1 C3 3.097(5) no . 4_555
N1 C1 3.078(7) no . 2_555
N1 C3 3.308(7) no . 4_555
N1 C4 3.330(7) no . 4_555
N1 C7 3.597(7) no . .
N2 C4 3.564(7) no . .
N2 C10 3.329(5) no . .
N2 C11 3.447(6) no . .
N2 C12 3.351(7) no . .
N2 C13 3.548(9) no . .
C1 C3 3.358(8) no . 4_555
C1 C4 3.549(8) no . .
C1 C4 3.472(8) no . 4_555
C1 C7 3.560(8) no . .
C1 C9 2.951(8) no . .
C1 C12 3.483(8) no . .
C2 C5 2.725(8) no . .
C3 C6 2.735(8) no . .
C4 C7 2.839(8) no . .
C7 C8 3.154(9) no . .
C8 C11 2.918(8) no . .
C8 C13 2.948(11) no . .
C9 C12 2.799(9) no . 7_556
C10 C12 2.440(9) no . 7_556
C10 C14 2.770(12) no . .
Br1A C1 3.526(8) no . 4_555
Br1A C1 3.526(8) no . 6_556
Br2A Br2A 3.293(9) no . 2_555
Br2A Br2A 3.293(9) no . 4_555
Br2A Br2B 3.421(11) no . 2_555
Br2A O1 3.143(9) no . .
Br2B Br2A 3.421(11) no . 4_555
Cu1 O1 2.658(10) no . .
O1 Br2A 3.143(9) no . .
O1 Br2A 3.143(9) no . 2_555
O1 Br2A 3.143(9) no . 3_555
O1 Br2A 3.143(9) no . 4_555
O1 Cu1 2.658(10) no . .
O1 N1 3.430(9) no . .
O1 N1 3.430(9) no . 2_555
O1 N1 3.430(9) no . 3_555
O1 N1 3.430(9) no . 4_555
O1 C4 3.408(7) no . .
O1 C4 3.408(7) no . 2_555
O1 C4 3.408(7) no . 3_555
O1 C4 3.408(7) no . 4_555
N1 O1 3.430(9) no . .
C1 Br1A 3.526(8) no . 2_555
C4 O1 3.408(7) no . .
C7 C7 3.470(9) no . 13_555
Cu1 H1 3.1065 no . .
Cu1 H1 3.1065 no . 2_555
Cu1 H1 3.1065 no . 3_555
Cu1 H1 3.1065 no . 4_555
Cu1 H4 3.3483 no . .
Cu1 H4 3.3483 no . 2_555
Cu1 H4 3.3483 no . 3_555
Cu1 H4 3.3483 no . 4_555
N1 H1 2.8117 no . 2_555
N1 H4 2.8134 no . .
N1 H4 2.8469 no . 4_555
N2 H7 2.8156 no . .
N2 H11A 3.0111 no . .
N2 H11B 3.4873 no . .
N2 H11C 2.7935 no . 7_556
N2 H13C 2.9257 no . .
C1 H1 3.4171 no . 2_555
C1 H4 3.2349 no . 4_555
C1 H8A 3.2035 no . .
C1 H8B 2.9946 no . .
C1 H11A 3.4518 no . .
C1 H11C 3.5718 no . 7_556
C1 H13C 3.1509 no . .
C2 H1 3.0871 no . .
C2 H4 3.2722 no . .
C2 H6 3.1808 no . .
C2 H8A 2.6783 no . .
C2 H8B 2.8519 no . .
C2 H11C 3.4342 no . 7_556
C2 H13A 3.1298 no . 2_555
C3 H1 3.0601 no . .
C3 H1 3.1751 no . 2_555
C3 H4 3.1520 no . 4_555
C3 H5 3.2067 no . .
C3 H7 3.2655 no . .
C3 H13A 3.3695 no . 2_555
C4 H6 3.2392 no . .
C4 H13C 3.4973 no . 2_555
C5 H7 3.2587 no . .
C5 H13C 3.5255 no . 2_555
C6 H4 3.2615 no . .
C6 H13A 3.4877 no . 2_555
C7 H5 3.2368 no . .
C7 H8A 2.9315 no . .
C7 H8B 3.3262 no . .
C7 H13A 3.2028 no . 2_555
C8 H1 2.7761 no . .
C8 H7 2.9785 no . .
C8 H11A 2.9134 no . .
C8 H11A 3.5995 no . 7_556
C8 H11B 2.7816 no . .
C8 H11B 3.5134 no . 7_556
C8 H11C 2.4164 no . 7_556
C8 H13B 3.5448 no . .
C8 H13C 2.4563 no . .
C9 H1 2.7183 no . .
C9 H11A 2.7786 no . .
C9 H11A 3.1434 no . 7_556
C9 H11B 2.7748 no . .
C9 H11B 3.1507 no . 7_556
C9 H11C 3.3167 no . .
C9 H11C 2.5716 no . 7_556
C9 H13A 3.1382 no . .
C9 H13B 3.1234 no . .
C9 H13C 2.5665 no . .
C9 H14 3.2128 no . .
C10 H1 3.4741 no . .
C10 H1 3.4741 no . 7_556
C10 H8A 2.5821 no . .
C10 H8A 2.5821 no . 7_556
C10 H8B 3.2496 no . .
C10 H8B 3.2496 no . 7_556
C11 H8A 2.5563 no . .
C11 H8A 2.5563 no . 7_556
C11 H14 3.5362 no . 2_555
C12 H1 2.9945 no . .
C12 H8A 3.2423 no . .
C12 H8B 2.6001 no . .
C13 H1 3.2325 no . .
C13 H8B 2.5731 no . .
C13 H14 2.6253 no . .
C14 H11A 3.4162 no . 4_555
C14 H13A 2.7373 no . .
C14 H13A 2.7373 no . 7_556
C14 H13B 2.7447 no . .
C14 H13B 2.7447 no . 7_556
C14 H13C 3.2791 no . .
C14 H13C 3.2791 no . 7_556
H1 H8A 3.5598 no . .
H1 H8B 3.2551 no . .
H1 H11A 3.5512 no . .
H1 H13A 3.1414 no . .
H1 H13C 3.0138 no . .
H4 H5 2.3012 no . .
H5 H6 2.3065 no . .
H6 H7 2.2943 no . .
H7 H8A 2.5369 no . .
H7 H8B 3.0846 no . .
H7 H13A 3.5504 no . 2_555
H8A H11A 2.6581 no . .
H8A H11A 3.3489 no . 7_556
H8A H11B 2.1331 no . .
H8A H11B 2.9712 no . 7_556
H8A H11C 3.4799 no . .
H8A H11C 1.9189 no . 7_556
H8A H13C 3.3416 no . .
H8B H11B 3.5719 no . .
H8B H11C 3.3221 no . 7_556
H8B H13A 3.3503 no . .
H8B H13B 3.0107 no . .
H8B H13C 1.9212 no . .
H11A H13A 3.2002 no . 2_555
H11A H14 3.0297 no . 2_555
H11C H14 3.3711 no . 2_555
H13A H14 2.6524 no . .
H13B H14 2.6819 no . .
H13C H14 3.5365 no . .
Br1A H1 2.8020 no . .
Br1A H1 3.2512 no . 4_555
Br1A H1 3.2512 no . 6_556
Br1A H1 2.8020 no . 7_556
Br1A H11A 2.9530 no . 4_555
Br1A H11A 2.9530 no . 6_556
Br1B H1 3.4412 no . .
Br1B H1 3.0560 no . 4_555
Br1B H1 3.0560 no . 6_556
Br1B H1 3.4412 no . 7_556
Br2A H4 3.1464 no . 2_555
Br2A H7 2.8872 no . 15_445
Br2A H8A 2.8549 no . 15_445
Br2A H11B 3.5210 no . 15_445
Br2B H5 3.1458 no . 2_555
Br2B H7 3.2724 no . 15_445
Br2B H8A 3.4259 no . 15_445
Br2B H8B 3.3905 no . 14_455
Br2B H11B 3.5409 no . 9_444
Br2B H11B 2.9762 no . 15_445
Br2B H11C 3.2737 no . 9_444
O1 H4 2.8368 no . .
O1 H4 2.8368 no . 2_555
O1 H4 2.8368 no . 3_555
O1 H4 2.8368 no . 4_555
N2 H6 3.5267 no . 13_555
C4 H6 3.1919 no . 14_455
C5 H6 2.8833 no . 14_455
C5 H8B 2.9985 no . 13_555
C5 H13C 3.5962 no . 13_555
C6 H5 3.1672 no . 16_555
C6 H8B 2.9217 no . 13_555
C6 H13C 3.2243 no . 13_555
C7 H5 3.3895 no . 16_555
C7 H7 3.5866 no . 13_555
C8 H6 3.4867 no . 13_555
C13 H6 3.3901 no . 13_555
C13 H13B 3.0729 no . 3_655
C14 H11A 3.4162 no . 6_556
H1 Br1A 2.8020 no . .
H1 Br1A 3.2512 no . 2_555
H1 Br1B 3.4412 no . .
H1 Br1B 3.0560 no . 2_555
H4 Br2A 3.1464 no . 4_555
H4 O1 2.8368 no . .
H4 H6 3.1228 no . 14_455
H4 H7 3.0414 no . 14_455
H5 Br2B 3.1458 no . 4_555
H5 C6 3.1672 no . 14_455
H5 C7 3.3895 no . 14_455
H5 H6 2.5407 no . 14_455
H5 H7 3.0080 no . 14_455
H5 H8B 2.8242 no . 13_555
H5 H13B 3.5825 no . 13_555
H5 H13C 3.2249 no . 13_555
H6 N2 3.5267 no . 13_555
H6 C4 3.1919 no . 16_555
H6 C5 2.8833 no . 16_555
H6 C8 3.4867 no . 13_555
H6 C13 3.3901 no . 13_555
H6 H4 3.1228 no . 16_555
H6 H5 2.5407 no . 16_555
H6 H8B 2.6831 no . 13_555
H6 H13B 3.5955 no . 13_555
H6 H13C 2.4926 no . 13_555
H7 Br2A 2.8872 no . 15_555
H7 Br2B 3.2724 no . 15_555
H7 C7 3.5866 no . 13_555
H7 H4 3.0414 no . 16_555
H7 H5 3.0080 no . 16_555
H8A Br2A 2.8549 no . 15_555
H8A Br2B 3.4259 no . 15_555
H8B Br2B 3.3905 no . 16_555
H8B C5 2.9985 no . 13_555
H8B C6 2.9217 no . 13_555
H8B H5 2.8242 no . 13_555
H8B H6 2.6831 no . 13_555
H11A Br1A 2.9530 no . 2_555
H11B Br2A 3.5210 no . 15_555
H11B Br2B 3.5409 no . 9_555
H11B Br2B 2.9762 no . 15_555
H11C Br2B 3.2737 no . 9_555
H11C H13A 3.2477 no . 8_556
H13A H11C 3.2477 no . 6_556
H13A H13B 3.4146 no . 3_655
H13B C13 3.0729 no . 3_655
H13B H5 3.5825 no . 13_555
H13B H6 3.5955 no . 13_555
H13B H13A 3.4146 no . 3_655
H13B H13B 2.1232 no . 3_655
H13B H13C 3.5743 no . 3_655
H13C C5 3.5962 no . 13_555
H13C C6 3.2243 no . 13_555
H13C H5 3.2249 no . 13_555
H13C H6 2.4926 no . 13_555
H13C H13B 3.5743 no . 3_655
H14 H11A 3.0297 no . 6_556
H14 H11C 3.3711 no . 6_556
H14 H14 3.3796 no . 3_655

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

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1451229'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C100 H100 Cl4 Cu2 N16 O2'
_chemical_formula_moiety         'C100 H100 Cl4 Cu2 N16 O2'
_chemical_formula_weight         1826.90
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X,+Z
3 -X,-Y,+Z
4 +Y,-X,+Z
5 -X,-Y,-Z
6 +Y,-X,-Z
7 +X,+Y,-Z
8 -Y,+X,-Z
9 1/2+X,1/2+Y,1/2+Z
10 1/2-Y,1/2+X,1/2+Z
11 1/2-X,1/2-Y,1/2+Z
12 1/2+Y,1/2-X,1/2+Z
13 1/2-X,1/2-Y,1/2-Z
14 1/2+Y,1/2-X,1/2-Z
15 1/2+X,1/2+Y,1/2-Z
16 1/2-Y,1/2+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.2312(8)
_cell_length_b                   15.2312(8)
_cell_length_c                   23.338(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5414.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5248
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908.00
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.958

#==============================================================================
# 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            20493
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_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             2556
_reflns_number_gt                1913
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1696
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2553
_refine_ls_number_parameters     175
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0135P)²+30.9865P] 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          0.000
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.660
_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)
;

#==============================================================================
# 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 0.5000 0.5000 0.17229(5) 0.0521(4) Uani 1.0 4 d . . .
Cl1A Cl 0.4725(6) 0.3692(8) 0.0000 0.078(3) Uani 0.2000 8 d . . .
Cl1B Cl 0.5000 0.5000 -0.0451(13) 0.075(7) Uani 0.1000 4 d . . .
Cl2 Cl 0.3731(7) 0.4066(7) 0.3703(5) 0.153(4) Uani 0.2500 16 d . . .
Cl3 Cl 0.274(2) 0.4752(16) 0.4086(11) 0.153(9) Uani 0.1000 16 d . . .
Cl4 Cl 0.191(3) 0.487(2) 0.5000 0.087(12) Uani 0.0500 8 d . . .
O1 O 0.5000 0.5000 0.2853(2) 0.0311(11) Uani 1.0 4 d . . .
N1 N 0.4154(3) 0.4000(3) 0.16505(16) 0.0497(9) Uani 1.0 16 d . . .
N2 N 0.2987(3) 0.3252(3) 0.13462(15) 0.0534(9) Uani 1.0 16 d . . .
C1 C 0.3479(3) 0.3975(3) 0.1288(2) 0.0532(11) Uani 1.0 16 d . . .
C2 C 0.3366(3) 0.2753(3) 0.17772(18) 0.0498(11) Uani 1.0 16 d . . .
C3 C 0.4094(3) 0.3227(3) 0.19645(18) 0.0490(10) Uani 1.0 16 d . . .
C4 C 0.4625(3) 0.2903(3) 0.2404(2) 0.0561(12) Uani 1.0 16 d . . .
C5 C 0.4383(4) 0.2099(4) 0.2631(2) 0.0627(13) Uani 1.0 16 d . . .
C6 C 0.3657(4) 0.1636(4) 0.2440(3) 0.0655(13) Uani 1.0 16 d . . .
C7 C 0.3140(4) 0.1946(4) 0.2009(2) 0.0633(13) Uani 1.0 16 d . . .
C8 C 0.2137(4) 0.3046(4) 0.1067(2) 0.0687(14) Uani 1.0 16 d . . .
C9 C 0.1995(3) 0.3547(4) 0.05190(19) 0.0568(12) Uani 1.0 16 d . . .
C10 C 0.2240(4) 0.3145(4) 0.0000 0.0555(16) Uani 1.0 8 d . . .
C11 C 0.2775(6) 0.2324(5) 0.0000 0.082(3) Uani 1.0 8 d . . .
C12 C 0.1554(3) 0.4345(4) 0.0520(2) 0.0606(13) Uani 1.0 16 d . . .
C13 C 0.1278(4) 0.4790(5) 0.1069(3) 0.0914(19) Uani 1.0 16 d . . .
C14 C 0.1354(5) 0.4736(5) 0.0000 0.069(2) Uani 1.0 8 d . . .
H1 H 0.3362 0.4413 0.1021 0.0638 Uiso 1.0 16 calc R . .
H4 H 0.5113 0.3209 0.2536 0.0673 Uiso 1.0 16 calc R . .
H5 H 0.4722 0.1860 0.2924 0.0753 Uiso 1.0 16 calc R . .
H6 H 0.3519 0.1102 0.2611 0.0785 Uiso 1.0 16 calc R . .
H7 H 0.2659 0.1631 0.1877 0.0759 Uiso 1.0 16 calc R . .
H8A H 0.1664 0.3183 0.1331 0.0824 Uiso 1.0 16 calc R . .
H8B H 0.2113 0.2422 0.0987 0.0824 Uiso 1.0 16 calc R . .
H11A H 0.2460 0.1868 0.0196 0.0989 Uiso 0.5000 16 calc R . .
H11B H 0.3322 0.2430 0.0192 0.0989 Uiso 0.5000 16 calc R . .
H11C H 0.2886 0.2146 -0.0388 0.0989 Uiso 0.5000 16 calc R . .
H13A H 0.1744 0.4750 0.1344 0.1096 Uiso 1.0 16 calc R . .
H13B H 0.0763 0.4506 0.1218 0.1096 Uiso 1.0 16 calc R . .
H13C H 0.1150 0.5396 0.0993 0.1096 Uiso 1.0 16 calc R . .
H14 H 0.1077 0.5280 0.0000 0.0828 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 N1 2.002(4) yes . .
Cu1 N1 2.002(4) yes . 2_655
Cu1 N1 2.002(4) yes . 3_665
Cu1 N1 2.002(4) yes . 4_565
Cl1B Cl1B 2.11(5) yes . 5_665
Cl2 Cl3 2.05(3) yes . .
Cl3 Cl4 2.48(4) yes . .
N1 C1 1.332(6) yes . .
N1 C3 1.389(6) yes . .
N2 C1 1.339(6) yes . .
N2 C2 1.386(6) yes . .
N2 C8 1.483(7) yes . .
C2 C3 1.394(6) yes . .
C2 C7 1.386(7) yes . .
C3 C4 1.397(7) yes . .
C4 C5 1.384(7) yes . .
C5 C6 1.385(8) yes . .
C6 C7 1.362(8) yes . .
C8 C9 1.505(7) yes . .
C9 C10 1.407(6) yes . .
C9 C12 1.389(7) yes . .
C10 C11 1.493(11) yes . .
C12 C13 1.507(8) yes . .
C12 C14 1.386(7) 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 0.960 no . .
C11 H11A 0.960 no . 7_555
C11 H11B 0.960 no . .
C11 H11B 0.960 no . 7_555
C11 H11C 0.960 no . .
C11 H11C 0.960 no . 7_555
C13 H13A 0.960 no . .
C13 H13B 0.960 no . .
C13 H13C 0.960 no . .
C14 H14 0.930 no . .
H11A H11A 0.915 no . 7_555
H11A H11C 0.895 no . 7_555
H11B H11B 0.895 no . 7_555
H11B H11C 0.915 no . 7_555

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
N1 Cu1 N1 89.59(14) yes . . 2_655
N1 Cu1 N1 170.32(17) yes . . 3_665
N1 Cu1 N1 89.59(14) yes . . 4_565
N1 Cu1 N1 89.59(14) yes 2_655 . 3_665
N1 Cu1 N1 170.32(17) yes 2_655 . 4_565
N1 Cu1 N1 89.59(14) yes 3_665 . 4_565
Cl2 Cl3 Cl4 142.0(15) yes . . .
Cl3 Cl4 Cl3 118(2) yes . . 7_556
Cu1 N1 C1 124.9(3) yes . . .
Cu1 N1 C3 129.9(3) yes . . .
C1 N1 C3 105.1(4) yes . . .
C1 N2 C2 107.0(4) yes . . .
C1 N2 C8 128.1(4) yes . . .
C2 N2 C8 124.5(4) yes . . .
N1 C1 N2 113.0(4) yes . . .
N2 C2 C3 105.9(4) yes . . .
N2 C2 C7 131.8(5) yes . . .
C3 C2 C7 122.3(4) yes . . .
N1 C3 C2 109.0(4) yes . . .
N1 C3 C4 130.5(4) yes . . .
C2 C3 C4 120.5(4) yes . . .
C3 C4 C5 116.1(5) yes . . .
C4 C5 C6 122.6(5) yes . . .
C5 C6 C7 121.5(5) yes . . .
C2 C7 C6 116.9(5) yes . . .
N2 C8 C9 113.1(4) yes . . .
C8 C9 C10 118.3(5) yes . . .
C8 C9 C12 120.7(5) yes . . .
C10 C9 C12 120.7(5) yes . . .
C9 C10 C9 118.8(5) yes . . 7_555
C9 C10 C11 120.6(3) yes . . .
C9 C10 C11 120.6(3) yes 7_555 . .
C9 C12 C13 122.0(5) yes . . .
C9 C12 C14 118.7(5) yes . . .
C13 C12 C14 119.3(5) yes . . .
C12 C14 C12 122.3(7) yes . . 7_555
N1 C1 H1 123.505 no . . .
N2 C1 H1 123.511 no . . .
C3 C4 H4 121.933 no . . .
C5 C4 H4 121.918 no . . .
C4 C5 H5 118.698 no . . .
C6 C5 H5 118.693 no . . .
C5 C6 H6 119.226 no . . .
C7 C6 H6 119.236 no . . .
C2 C7 H7 121.546 no . . .
C6 C7 H7 121.527 no . . .
N2 C8 H8A 108.953 no . . .
N2 C8 H8B 108.954 no . . .
C9 C8 H8A 108.958 no . . .
C9 C8 H8B 108.973 no . . .
H8A C8 H8B 107.770 no . . .
C10 C11 H11A 109.437 no . . .
C10 C11 H11A 109.437 no . . 7_555
C10 C11 H11B 109.510 no . . .
C10 C11 H11B 109.510 no . . 7_555
C10 C11 H11C 109.474 no . . .
C10 C11 H11C 109.474 no . . 7_555
H11A C11 H11A 56.922 no . . 7_555
H11A C11 H11B 109.469 no . . .
H11A C11 H11B 141.047 no . . 7_555
H11A C11 H11C 109.437 no . . .
H11A C11 H11C 55.542 no . . 7_555
H11A C11 H11B 141.047 no 7_555 . .
H11A C11 H11B 109.469 no 7_555 . 7_555
H11A C11 H11C 55.542 no 7_555 . .
H11A C11 H11C 109.437 no 7_555 . 7_555
H11B C11 H11B 55.578 no . . 7_555
H11B C11 H11C 109.500 no . . .
H11B C11 H11C 56.958 no . . 7_555
H11B C11 H11C 56.958 no 7_555 . .
H11B C11 H11C 109.500 no 7_555 . 7_555
H11C C11 H11C 141.044 no . . 7_555
C12 C13 H13A 109.472 no . . .
C12 C13 H13B 109.473 no . . .
C12 C13 H13C 109.472 no . . .
H13A C13 H13B 109.469 no . . .
H13A C13 H13C 109.469 no . . .
H13B C13 H13C 109.472 no . . .
C12 C14 H14 118.828 no . . .
C12 C14 H14 118.828 no 7_555 . .
C11 H11A H11A 61.539 no . . 7_555
C11 H11A H11C 62.209 no . . 7_555
H11A H11A H11C 120.001 no 7_555 . 7_555
C11 H11B H11B 62.211 no . . 7_555
C11 H11B H11C 61.542 no . . 7_555
H11B H11B H11C 119.999 no 7_555 . 7_555
C11 H11C H11A 62.249 no . . 7_555
C11 H11C H11B 61.501 no . . 7_555
H11A H11C H11B 120.000 no 7_555 . 7_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
N1 Cu1 N1 C1 41.2(3) no . . 2_655 2_655
N1 Cu1 N1 C3 -135.3(3) no . . 2_655 2_655
N1 Cu1 N1 C1 -129.2(3) no 2_655 . . .
N1 Cu1 N1 C3 54.4(3) no 2_655 . . .
N1 Cu1 N1 C1 -129.2(3) no . . 4_565 4_565
N1 Cu1 N1 C3 54.4(3) no . . 4_565 4_565
N1 Cu1 N1 C1 41.2(3) no 4_565 . . .
N1 Cu1 N1 C3 -135.3(3) no 4_565 . . .
N1 Cu1 N1 C1 41.2(3) no 2_655 . 3_665 3_665
N1 Cu1 N1 C3 -135.3(3) no 2_655 . 3_665 3_665
N1 Cu1 N1 C1 -129.2(3) no 3_665 . 2_655 2_655
N1 Cu1 N1 C3 54.4(3) no 3_665 . 2_655 2_655
N1 Cu1 N1 C1 41.2(3) no 3_665 . 4_565 4_565
N1 Cu1 N1 C3 -135.3(3) no 3_665 . 4_565 4_565
N1 Cu1 N1 C1 -129.2(3) no 4_565 . 3_665 3_665
N1 Cu1 N1 C3 54.4(3) no 4_565 . 3_665 3_665
Cl2 Cl3 Cl4 Cl3 41(3) no . . . 7_556
Cu1 N1 C1 N2 -176.6(3) no . . . .
Cu1 N1 C3 C2 176.7(3) no . . . .
Cu1 N1 C3 C4 -3.2(7) no . . . .
C1 N1 C3 C2 -0.3(5) no . . . .
C1 N1 C3 C4 179.9(4) no . . . .
C3 N1 C1 N2 0.5(5) no . . . .
C1 N2 C2 C3 0.4(5) no . . . .
C1 N2 C2 C7 -179.2(4) no . . . .
C2 N2 C1 N1 -0.6(5) no . . . .
C1 N2 C8 C9 23.3(7) no . . . .
C8 N2 C1 N1 172.3(4) no . . . .
C2 N2 C8 C9 -165.0(4) no . . . .
C8 N2 C2 C3 -172.9(4) no . . . .
C8 N2 C2 C7 7.6(7) no . . . .
N2 C2 C3 N1 -0.1(5) no . . . .
N2 C2 C3 C4 179.8(4) no . . . .
N2 C2 C7 C6 -179.5(4) no . . . .
C3 C2 C7 C6 1.1(7) no . . . .
C7 C2 C3 N1 179.5(4) no . . . .
C7 C2 C3 C4 -0.6(7) no . . . .
N1 C3 C4 C5 180.0(4) no . . . .
C2 C3 C4 C5 0.1(6) no . . . .
C3 C4 C5 C6 -0.2(7) no . . . .
C4 C5 C6 C7 0.7(8) no . . . .
C5 C6 C7 C2 -1.1(8) no . . . .
N2 C8 C9 C10 93.6(5) no . . . .
N2 C8 C9 C12 -92.6(5) no . . . .
C8 C9 C10 C9 170.8(4) no . . . 7_555
C8 C9 C10 C11 -11.1(8) no . . . .
C8 C9 C12 C13 6.1(7) no . . . .
C8 C9 C12 C14 -173.1(4) no . . . .
C10 C9 C12 C13 179.6(5) no . . . .
C10 C9 C12 C14 0.5(7) no . . . .
C12 C9 C10 C9 -3.0(8) no . . . 7_555
C12 C9 C10 C11 175.1(5) no . . . .
C9 C12 C14 C12 2.0(9) no . . . 7_555
C13 C12 C14 C12 -177.1(6) no . . . 7_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 2.973(5) no . 2_655
Cu1 C1 2.973(5) no . 3_665
Cu1 C1 2.973(5) no . 4_565
Cu1 C3 3.084(5) no . 2_655
Cu1 C3 3.084(5) no . 3_665
Cu1 C3 3.084(5) no . 4_565
N1 C1 3.078(6) no . 2_655
N1 C3 3.310(6) no . 4_565
N1 C4 3.333(6) no . 4_565
N1 C7 3.588(6) no . .
N2 C4 3.550(6) no . .
N2 C10 3.346(4) no . .
N2 C11 3.460(5) no . .
N2 C12 3.355(6) no . .
N2 C13 3.562(8) no . .
C1 C3 3.361(7) no . 4_565
C1 C4 3.536(7) no . .
C1 C4 3.480(7) no . 4_565
C1 C7 3.557(7) no . .
C1 C9 2.959(7) no . .
C1 C12 3.482(7) no . .
C2 C5 2.715(7) no . .
C3 C6 2.748(7) no . .
C4 C7 2.844(7) no . .
C7 C8 3.159(8) no . .
C8 C11 2.892(7) no . .
C8 C13 2.960(9) no . .
C9 C12 2.795(7) no . 7_555
C10 C12 2.431(8) no . 7_555
C10 C14 2.774(10) no . .
Cu1 Cl1B 2.97(3) no . 5_665
Cu1 O1 2.637(5) no . .
Cl1A Cl1A 2.879(16) no . 2_655
Cl1A Cl1A 2.879(16) no . 4_565
Cl1A C1 3.580(7) no . .
Cl1A C1 3.580(7) no . 7_555
Cl1B Cu1 2.97(3) no . 5_665
Cl1B N1 3.44(3) no . 5_665
Cl1B N1 3.44(3) no . 6_565
Cl1B N1 3.44(3) no . 7_555
Cl1B N1 3.44(3) no . 8_655
Cl1B C1 3.408(18) no . 5_665
Cl1B C1 3.408(18) no . 6_565
Cl1B C1 3.408(18) no . 7_555
Cl1B C1 3.408(18) no . 8_655
Cl2 Cl2 3.393(15) no . 2_655
Cl2 Cl2 3.393(15) no . 4_565
Cl2 Cl3 3.20(3) no . 2_655
Cl2 O1 3.113(12) no . .
Cl2 C8 3.520(12) no . 13_555
Cl3 Cl2 3.20(3) no . 4_565
Cl4 C9 3.52(3) no . 10_555
Cl4 C9 3.52(3) no . 16_555
Cl4 C11 3.38(4) no . 11_555
Cl4 C12 3.42(4) no . 10_555
Cl4 C12 3.42(4) no . 16_555
Cl4 C14 3.38(4) no . 10_555
O1 Cu1 2.637(5) no . .
O1 Cl2 3.113(12) no . .
O1 Cl2 3.113(12) no . 2_655
O1 Cl2 3.113(12) no . 3_665
O1 Cl2 3.113(12) no . 4_565
O1 N1 3.443(6) no . .
O1 N1 3.443(6) no . 2_655
O1 N1 3.443(6) no . 3_665
O1 N1 3.443(6) no . 4_565
O1 C4 3.410(5) no . .
O1 C4 3.410(5) no . 2_655
O1 C4 3.410(5) no . 3_665
O1 C4 3.410(5) no . 4_565
N1 Cl1B 3.44(3) no . 5_665
N1 O1 3.443(6) no . .
C1 Cl1A 3.580(7) no . .
C1 Cl1B 3.408(18) no . 5_665
C4 O1 3.410(5) no . .
C7 C7 3.449(7) no . 13_555
C8 Cl2 3.520(12) no . 13_555
C9 Cl4 3.52(3) no . 12_454
C11 Cl4 3.38(4) no . 11_554
C12 Cl4 3.42(4) no . 12_454
C14 Cl4 3.38(4) no . 12_454
Cu1 H1 3.1152 no . .
Cu1 H1 3.1152 no . 2_655
Cu1 H1 3.1152 no . 3_665
Cu1 H1 3.1152 no . 4_565
Cu1 H4 3.3280 no . .
Cu1 H4 3.3280 no . 2_655
Cu1 H4 3.3280 no . 3_665
Cu1 H4 3.3280 no . 4_565
N1 H1 2.8047 no . 2_655
N1 H4 2.8037 no . .
N1 H4 2.8579 no . 4_565
N2 H7 2.8071 no . .
N2 H11A 3.5059 no . .
N2 H11B 3.0147 no . .
N2 H11C 2.8044 no . 7_555
N2 H13A 2.9656 no . .
C1 H1 3.4003 no . 2_655
C1 H4 3.2545 no . 4_565
C1 H8A 3.0179 no . .
C1 H8B 3.2269 no . .
C1 H11B 3.4836 no . .
C1 H13A 2.8978 no . .
C2 H1 3.0838 no . .
C2 H4 3.2717 no . .
C2 H6 3.1881 no . .
C2 H8A 2.8682 no . .
C2 H8B 2.7015 no . .
C2 H11C 3.4501 no . 7_555
C2 H13A 3.4092 no . 2_655
C2 H13C 3.5875 no . 2_655
C3 H1 3.0582 no . .
C3 H1 3.1717 no . 2_655
C3 H4 3.1601 no . 4_565
C3 H5 3.2045 no . .
C3 H7 3.2766 no . .
C3 H13A 3.2099 no . 2_655
C4 H6 3.2549 no . .
C4 H13A 3.1844 no . 2_655
C5 H7 3.2422 no . .
C5 H13A 3.3261 no . 2_655
C6 H4 3.2717 no . .
C6 H13A 3.5303 no . 2_655
C7 H5 3.2215 no . .
C7 H8A 3.3327 no . .
C7 H8B 2.9449 no . .
C7 H13A 3.5820 no . 2_655
C7 H13C 3.4735 no . 2_655
C8 H1 2.7979 no . .
C8 H7 2.9748 no . .
C8 H11A 2.7565 no . .
C8 H11A 3.4869 no . 7_555
C8 H11B 2.8844 no . .
C8 H11B 3.5746 no . 7_555
C8 H11C 2.3876 no . 7_555
C8 H13A 2.7400 no . .
C8 H13B 3.0731 no . .
C9 H1 2.7302 no . .
C9 H11A 2.7578 no . .
C9 H11A 3.1342 no . 7_555
C9 H11B 2.7510 no . .
C9 H11B 3.1202 no . 7_555
C9 H11C 3.2979 no . .
C9 H11C 2.5478 no . 7_555
C9 H13A 2.6856 no . .
C9 H13B 2.8831 no . .
C9 H13C 3.2888 no . .
C9 H14 3.2235 no . .
C10 H1 3.5116 no . .
C10 H1 3.5117 no . 7_555
C10 H8A 3.2290 no . .
C10 H8A 3.2290 no . 7_555
C10 H8B 2.5592 no . .
C10 H8B 2.5592 no . 7_555
C11 H8B 2.5179 no . .
C11 H8B 2.5179 no . 7_555
C11 H14 3.5196 no . 2_655
C12 H1 2.9935 no . .
C12 H8A 2.5973 no . .
C12 H8B 3.2384 no . .
C13 H1 3.2283 no . .
C13 H8A 2.5913 no . .
C13 H14 2.6209 no . .
C14 H11B 3.4103 no . 4_565
C14 H13A 3.1922 no . .
C14 H13A 3.1922 no . 7_555
C14 H13B 3.0011 no . .
C14 H13B 3.0011 no . 7_555
C14 H13C 2.5457 no . .
C14 H13C 2.5457 no . 7_555
H1 H8A 3.2751 no . .
H1 H8B 3.5808 no . .
H1 H11B 3.5889 no . .
H1 H13A 2.6278 no . .
H4 H5 2.3228 no . .
H4 H13A 3.5725 no . 2_655
H5 H6 2.2857 no . .
H6 H7 2.3025 no . .
H7 H8A 3.0826 no . .
H7 H8B 2.5418 no . .
H7 H11C 3.5791 no . 7_555
H8A H11A 3.5350 no . .
H8A H11C 3.2875 no . 7_555
H8A H13A 2.3908 no . .
H8A H13B 2.4531 no . .
H8A H13C 3.5500 no . .
H8B H11A 2.0962 no . .
H8B H11A 2.9341 no . 7_555
H8B H11B 2.6141 no . .
H8B H11B 3.3096 no . 7_555
H8B H11C 3.4426 no . .
H8B H11C 1.8752 no . 7_555
H11B H13C 3.3333 no . 2_655
H11B H14 2.9966 no . 2_655
H11C H14 3.3577 no . 2_655
H13A H14 3.3943 no . .
H13B H14 3.1130 no . .
H13C H14 2.3273 no . .
Cl1A H1 3.3459 no . .
Cl1A H1 2.7666 no . 2_655
Cl1A H1 3.3459 no . 7_555
Cl1A H1 2.7666 no . 8_655
Cl1A H11B 2.9090 no . .
Cl1A H11B 2.9090 no . 7_555
Cl1B H1 2.9652 no . 5_665
Cl1B H1 2.9652 no . 6_565
Cl1B H1 2.9652 no . 7_555
Cl1B H1 2.9652 no . 8_655
Cl2 H4 3.1003 no . 4_565
Cl2 H7 2.7271 no . 13_555
Cl2 H8A 3.4781 no . 13_555
Cl2 H8B 2.7051 no . 13_555
Cl2 H11A 3.4524 no . 13_555
Cl3 H5 3.1282 no . 4_565
Cl3 H7 3.1377 no . 13_555
Cl3 H8A 3.3761 no . 16_555
Cl3 H8B 3.3233 no . 13_555
Cl3 H11A 3.5899 no . 11_555
Cl3 H11A 2.9971 no . 13_555
Cl3 H11C 3.2802 no . 11_555
Cl4 H11A 2.8530 no . 11_555
Cl4 H11A 2.8530 no . 13_555
Cl4 H11B 3.5486 no . 11_555
Cl4 H11B 3.5486 no . 13_555
Cl4 H11C 3.2157 no . 11_555
Cl4 H11C 3.2157 no . 13_555
Cl4 H14 2.8712 no . 12_455
O1 H4 2.8321 no . .
O1 H4 2.8321 no . 2_655
O1 H4 2.8321 no . 3_665
O1 H4 2.8321 no . 4_565
N2 H6 3.4868 no . 13_555
C4 H6 3.1222 no . 14_555
C4 H7 3.5889 no . 14_555
C5 H6 2.8383 no . 14_555
C5 H8A 2.9308 no . 13_555
C6 H5 3.1376 no . 16_545
C6 H8A 2.9209 no . 13_555
C6 H13A 3.5889 no . 13_555
C7 H5 3.3910 no . 16_545
C7 H7 3.5972 no . 13_555
C8 H6 3.4924 no . 13_555
C13 H6 3.3823 no . 13_555
C13 H13B 3.3061 no . 3_565
C14 H11B 3.4103 no . 6_565
H1 Cl1A 3.3459 no . .
H1 Cl1A 2.7666 no . 4_565
H1 Cl1B 2.9652 no . 5_665
H4 Cl2 3.1003 no . 2_655
H4 O1 2.8321 no . .
H4 H6 3.0512 no . 14_555
H4 H7 2.9942 no . 14_555
H5 Cl3 3.1282 no . 2_655
H5 C6 3.1376 no . 14_555
H5 C7 3.3910 no . 14_555
H5 H6 2.5115 no . 14_555
H5 H7 3.0340 no . 14_555
H5 H8A 2.7353 no . 13_555
H5 H13B 2.9813 no . 13_555
H6 N2 3.4868 no . 13_555
H6 C4 3.1222 no . 16_545
H6 C5 2.8383 no . 16_545
H6 C8 3.4924 no . 13_555
H6 C13 3.3823 no . 13_555
H6 H4 3.0512 no . 16_545
H6 H5 2.5115 no . 16_545
H6 H8A 2.7132 no . 13_555
H6 H13A 2.7920 no . 13_555
H6 H13B 3.0872 no . 13_555
H7 Cl2 2.7271 no . 13_555
H7 Cl3 3.1377 no . 13_555
H7 C4 3.5889 no . 16_545
H7 C7 3.5972 no . 13_555
H7 H4 2.9942 no . 16_545
H7 H5 3.0340 no . 16_545
H8A Cl2 3.4781 no . 13_555
H8A Cl3 3.3761 no . 14_455
H8A C5 2.9308 no . 13_555
H8A C6 2.9209 no . 13_555
H8A H5 2.7353 no . 13_555
H8A H6 2.7132 no . 13_555
H8B Cl2 2.7051 no . 13_555
H8B Cl3 3.3233 no . 13_555
H11A Cl2 3.4524 no . 13_555
H11A Cl3 3.5899 no . 11_554
H11A Cl3 2.9971 no . 13_555
H11A Cl4 2.8530 no . 11_554
H11B Cl1A 2.9090 no . .
H11B Cl4 3.5486 no . 11_554
H11C Cl3 3.2802 no . 11_554
H11C Cl4 3.2157 no . 11_554
H11C H13C 3.3383 no . 8_655
H13A C6 3.5889 no . 13_555
H13A H6 2.7920 no . 13_555
H13B C13 3.3061 no . 3_565
H13B H5 2.9813 no . 13_555
H13B H6 3.0872 no . 13_555
H13B H13B 2.7687 no . 3_565
H13B H13C 2.9634 no . 3_565
H13C H11C 3.3383 no . 6_565
H13C H13B 2.9634 no . 3_565
H14 Cl4 2.8712 no . 10_554
H14 H11B 2.9966 no . 6_565
H14 H11C 3.3577 no . 6_565
H14 H14 3.3885 no . 3_565

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

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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1451230'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C100 H98 Br2 Cu2 N16 O5 S'
_chemical_formula_moiety         'C100 H98 Br2 Cu2 N16 O5 S'
_chemical_formula_weight         1922.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_space_group_IT_number           130
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,1/2+Z
6 +Y,+X,1/2+Z
7 +X,1/2-Y,1/2+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,1/2-Z
14 -Y,-X,1/2-Z
15 -X,1/2+Y,1/2-Z
16 1/2+Y,1/2+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.918(2)
_cell_length_b                   16.918(2)
_cell_length_c                   32.534(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     9312(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17727
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3976.00
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.945

#==============================================================================
# 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            66405
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_full        27.510
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_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             5355
_reflns_number_gt                4134
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1341
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5355
_refine_ls_number_parameters     304
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0100P)²+25.0000P] 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          0.000
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.47
_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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.75 0.25 0.0 0.0571(2) Uani 1 4 d . . .
Br2 Br 0.75 0.25 0.25 0.0857(4) Uani 1 4 d . . .
Cu1 Cu 0.25 0.25 0.00096(3) 0.0342(2) Uani 1 4 d . . .
Cu2 Cu 0.25 0.25 0.20611(3) 0.0371(2) Uani 1 4 d . . .
S1 S 0.2497(6) 0.28129(18) 0.10353(9) 0.0443(11) Uani 0.25 16 d . . .
O1 O 0.2462(13) 0.2300(4) 0.06692(14) 0.048(3) Uiso 0.25 5 d . . .
O2 O 0.2618(10) 0.2324(5) 0.14051(14) 0.041(3) Uiso 0.25 5 d . . .
O3 O 0.1750(5) 0.3257(6) 0.1074(4) 0.048(3) Uiso 0.25 16 d . . .
O4 O 0.3155(6) 0.3379(6) 0.0993(4) 0.080(6) Uiso 0.25 16 d . . .
O5A O 0.75 0.25 0.1446(11) 0.125(12) Uiso 0.25 8 d . . .
O5B O 0.753(2) 0.294(2) 0.1552(11) 0.099(11) Uiso 0.125 16 d . . .
N1 N 0.36743(17) 0.26694(18) -0.00611(9) 0.0395(7) Uani 1 16 d . . .
N2 N 0.48856(18) 0.3075(2) 0.00899(10) 0.0436(8) Uani 1 16 d . . .
N3 N 0.36462(18) 0.21917(19) 0.21297(10) 0.0444(8) Uani 1 16 d . . .
N4 N 0.49173(19) 0.2337(2) 0.19990(11) 0.0569(10) Uani 1 16 d . . .
C1 C 0.4126(2) 0.3026(2) 0.02139(13) 0.0456(9) Uani 1 16 d . . .
C2 C 0.4934(2) 0.2725(2) -0.02951(11) 0.0399(8) Uani 1 16 d . . .
C3 C 0.4169(2) 0.2476(2) -0.03884(11) 0.0392(8) Uani 1 16 d . . .
C4 C 0.4012(3) 0.2115(3) -0.07650(12) 0.0499(10) Uani 1 16 d . . .
C5 C 0.4637(3) 0.2018(3) -0.10285(14) 0.0594(12) Uani 1 16 d . . .
C6 C 0.5404(3) 0.2265(3) -0.09280(13) 0.0576(12) Uani 1 16 d . . .
C7 C 0.5564(2) 0.2621(3) -0.05606(12) 0.0497(10) Uani 1 16 d . . .
C8 C 0.5553(2) 0.3459(3) 0.03036(12) 0.0493(10) Uani 1 16 d . . .
C9 C 0.5409(2) 0.3612(3) 0.07505(12) 0.0452(9) Uani 1 16 d . . .
C10 C 0.5539(2) 0.3009(3) 0.10394(14) 0.0517(10) Uani 1 16 d . . .
C11 C 0.5483(3) 0.3184(3) 0.14586(14) 0.0582(12) Uani 1 16 d . . .
C12 C 0.5273(3) 0.3936(4) 0.15867(14) 0.0710(15) Uani 1 16 d . . .
C13 C 0.5109(3) 0.4504(3) 0.12956(15) 0.0696(14) Uani 1 16 d . . .
C14 C 0.5174(3) 0.4358(3) 0.08788(14) 0.0557(11) Uani 1 16 d . . .
C15 C 0.5724(4) 0.2185(3) 0.08910(18) 0.0865(18) Uani 1 16 d . . .
C16 C 0.5224(5) 0.4167(5) 0.20365(16) 0.117(3) Uani 1 16 d . . .
C17 C 0.4996(4) 0.5018(3) 0.05809(16) 0.0783(15) Uani 1 16 d . . .
C18 C 0.5647(3) 0.2560(4) 0.17803(15) 0.0810(18) Uani 1 16 d . . .
C19 C 0.4173(2) 0.2409(3) 0.18553(13) 0.0527(10) Uani 1 16 d . . .
C20 C 0.4865(2) 0.2049(3) 0.23964(13) 0.0492(10) Uani 1 16 d . . .
C21 C 0.4060(2) 0.1953(2) 0.24763(12) 0.0427(9) Uani 1 16 d . . .
C22 C 0.3813(3) 0.1681(3) 0.28549(13) 0.0541(11) Uani 1 16 d . . .
C23 C 0.4373(3) 0.1535(3) 0.31474(15) 0.0670(14) Uani 1 16 d . . .
C24 C 0.5171(3) 0.1645(3) 0.30669(16) 0.0732(15) Uani 1 16 d . . .
C25 C 0.5436(3) 0.1903(3) 0.26927(15) 0.0658(14) Uani 1 16 d . . .
H1 H 0.39411 0.32198 0.04636 0.0547 Uiso 1 16 calc R . .
H4 H 0.35064 0.19461 -0.08343 0.0599 Uiso 1 16 calc R . .
H5 H 0.4549 0.17813 -0.12824 0.0713 Uiso 1 16 calc R . .
H6 H 0.58119 0.21853 -0.11151 0.0691 Uiso 1 16 calc R . .
H7 H 0.60719 0.2786 -0.04922 0.0597 Uiso 1 16 calc R . .
H8A H 0.56664 0.39582 0.01688 0.0591 Uiso 1 16 calc R . .
H8B H 0.60174 0.31271 0.02763 0.0591 Uiso 1 16 calc R . .
H13 H 0.49485 0.50024 0.13824 0.0835 Uiso 1 16 calc R . .
H15A H 0.53231 0.18273 0.09852 0.1039 Uiso 1 16 calc R . .
H15B H 0.62284 0.20235 0.09973 0.1039 Uiso 1 16 calc R . .
H15C H 0.57401 0.21806 0.0596 0.1039 Uiso 1 16 calc R . .
H16A H 0.56951 0.3999 0.21758 0.1408 Uiso 1 16 calc R . .
H16B H 0.47725 0.39181 0.21596 0.1408 Uiso 1 16 calc R . .
H16C H 0.51732 0.47308 0.20587 0.1408 Uiso 1 16 calc R . .
H17A H 0.54825 0.52207 0.04711 0.0939 Uiso 1 16 calc R . .
H17B H 0.47192 0.5433 0.0721 0.0939 Uiso 1 16 calc R . .
H17C H 0.46748 0.48192 0.03608 0.0939 Uiso 1 16 calc R . .
H18A H 0.58711 0.20956 0.16494 0.0971 Uiso 1 16 calc R . .
H18B H 0.60304 0.27599 0.19759 0.0971 Uiso 1 16 calc R . .
H19 H 0.40481 0.25896 0.15934 0.0632 Uiso 1 16 calc R . .
H22 H 0.32796 0.15998 0.29093 0.0650 Uiso 1 16 calc R . .
H23 H 0.42159 0.13594 0.34057 0.0804 Uiso 1 16 calc R . .
H24 H 0.55365 0.15392 0.32732 0.0879 Uiso 1 16 calc R . .
H25 H 0.59713 0.19766 0.26399 0.0790 Uiso 1 16 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 2.173(5) yes . .
Cu1 O1 2.173(5) yes . 2_555
Cu1 O1 2.173(5) yes . 3_555
Cu1 O1 2.173(5) yes . 4_555
Cu1 N1 2.020(3) yes . .
Cu1 N1 2.020(3) yes . 2_555
Cu1 N1 2.020(3) yes . 3_555
Cu1 N1 2.020(3) yes . 4_555
Cu2 O2 2.164(5) yes . .
Cu2 O2 2.164(5) yes . 2_555
Cu2 O2 2.164(5) yes . 3_555
Cu2 O2 2.164(5) yes . 4_555
Cu2 N3 2.020(3) yes . .
Cu2 N3 2.020(3) yes . 2_555
Cu2 N3 2.020(3) yes . 3_555
Cu2 N3 2.020(3) yes . 4_555
S1 O1 1.474(6) yes . .
S1 O1 1.375(11) yes . 2_555
S1 O1 1.208(6) yes . 3_555
S1 O1 1.321(10) yes . 4_555
S1 O2 1.474(7) yes . .
S1 O2 1.284(7) yes . 2_555
S1 O2 1.241(6) yes . 3_555
S1 O2 1.437(10) yes . 4_555
S1 O3 1.476(13) yes . .
S1 O3 1.490(13) yes . 4_555
S1 O4 1.476(13) yes . .
S1 O4 1.596(14) yes . 2_555
O1 O1 0.49(2) yes . 2_555
O1 O1 0.688(10) yes . 3_555
O1 O1 0.49(2) yes . 4_555
O2 O2 0.507(18) yes . 2_555
O2 O2 0.717(16) yes . 3_555
O2 O2 0.507(18) yes . 4_555
O3 O4 0.384(16) yes . 2_555
O5B O5B 1.49(6) yes . 3_655
N1 C1 1.322(5) yes . .
N1 C3 1.393(5) yes . .
N2 C1 1.350(5) yes . .
N2 C2 1.388(5) yes . .
N2 C8 1.477(5) yes . .
N3 C19 1.314(5) yes . .
N3 C21 1.388(5) yes . .
N4 C18 1.474(6) yes . .
N4 C19 1.348(5) yes . .
N4 C20 1.385(6) yes . .
C2 C3 1.394(5) yes . .
C2 C7 1.384(5) yes . .
C3 C4 1.395(5) yes . .
C4 C5 1.370(6) yes . .
C5 C6 1.402(7) yes . .
C6 C7 1.366(6) yes . .
C8 C9 1.497(6) yes . .
C9 C10 1.405(6) yes . .
C9 C14 1.387(6) yes . .
C10 C11 1.399(6) yes . .
C10 C15 1.508(7) yes . .
C11 C12 1.386(8) yes . .
C11 C18 1.512(8) yes . .
C12 C13 1.377(8) yes . .
C12 C16 1.517(7) yes . .
C13 C14 1.383(7) yes . .
C14 C17 1.508(7) yes . .
C20 C21 1.396(6) yes . .
C20 C25 1.387(6) yes . .
C21 C22 1.380(6) yes . .
C22 C23 1.365(7) yes . .
C23 C24 1.388(7) yes . .
C24 C25 1.369(7) 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 . .
C13 H13 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C17 H17A 0.960 no . .
C17 H17B 0.960 no . .
C17 H17C 0.960 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 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 12.9(6) yes . . 2_555
O1 Cu1 O1 18.2(3) yes . . 3_555
O1 Cu1 O1 12.9(6) yes . . 4_555
O1 Cu1 N1 99.4(6) yes . . .
O1 Cu1 N1 105.1(2) yes . . 2_555
O1 Cu1 N1 93.5(6) yes . . 3_555
O1 Cu1 N1 87.9(2) yes . . 4_555
O1 Cu1 O1 12.9(6) yes 2_555 . 3_555
O1 Cu1 O1 18.2(3) yes 2_555 . 4_555
O1 Cu1 N1 87.9(2) yes 2_555 . .
O1 Cu1 N1 99.4(6) yes 2_555 . 2_555
O1 Cu1 N1 105.1(2) yes 2_555 . 3_555
O1 Cu1 N1 93.5(6) yes 2_555 . 4_555
O1 Cu1 O1 12.9(6) yes 3_555 . 4_555
O1 Cu1 N1 93.5(6) yes 3_555 . .
O1 Cu1 N1 87.9(2) yes 3_555 . 2_555
O1 Cu1 N1 99.4(6) yes 3_555 . 3_555
O1 Cu1 N1 105.1(2) yes 3_555 . 4_555
O1 Cu1 N1 105.1(2) yes 4_555 . .
O1 Cu1 N1 93.5(6) yes 4_555 . 2_555
O1 Cu1 N1 87.9(2) yes 4_555 . 3_555
O1 Cu1 N1 99.4(6) yes 4_555 . 4_555
N1 Cu1 N1 89.26(12) yes . . 2_555
N1 Cu1 N1 166.93(13) yes . . 3_555
N1 Cu1 N1 89.26(12) yes . . 4_555
N1 Cu1 N1 89.26(12) yes 2_555 . 3_555
N1 Cu1 N1 166.93(13) yes 2_555 . 4_555
N1 Cu1 N1 89.26(12) yes 3_555 . 4_555
O2 Cu2 O2 13.5(5) yes . . 2_555
O2 Cu2 O2 19.1(4) yes . . 3_555
O2 Cu2 O2 13.5(5) yes . . 4_555
O2 Cu2 N3 89.1(4) yes . . .
O2 Cu2 N3 102.5(3) yes . . 2_555
O2 Cu2 N3 103.5(4) yes . . 3_555
O2 Cu2 N3 90.0(2) yes . . 4_555
O2 Cu2 O2 13.5(5) yes 2_555 . 3_555
O2 Cu2 O2 19.1(4) yes 2_555 . 4_555
O2 Cu2 N3 90.0(2) yes 2_555 . .
O2 Cu2 N3 89.1(4) yes 2_555 . 2_555
O2 Cu2 N3 102.5(3) yes 2_555 . 3_555
O2 Cu2 N3 103.5(4) yes 2_555 . 4_555
O2 Cu2 O2 13.5(5) yes 3_555 . 4_555
O2 Cu2 N3 103.5(4) yes 3_555 . .
O2 Cu2 N3 90.0(2) yes 3_555 . 2_555
O2 Cu2 N3 89.1(4) yes 3_555 . 3_555
O2 Cu2 N3 102.5(3) yes 3_555 . 4_555
O2 Cu2 N3 102.5(3) yes 4_555 . .
O2 Cu2 N3 103.5(4) yes 4_555 . 2_555
O2 Cu2 N3 90.0(2) yes 4_555 . 3_555
O2 Cu2 N3 89.1(4) yes 4_555 . 4_555
N3 Cu2 N3 89.30(13) yes . . 2_555
N3 Cu2 N3 167.32(14) yes . . 3_555
N3 Cu2 N3 89.30(13) yes . . 4_555
N3 Cu2 N3 89.30(13) yes 2_555 . 3_555
N3 Cu2 N3 167.32(14) yes 2_555 . 4_555
N3 Cu2 N3 89.30(13) yes 3_555 . 4_555
O1 S1 O1 19.2(9) yes . . 2_555
O1 S1 O1 27.5(5) yes . . 3_555
O1 S1 O1 19.0(10) yes . . 4_555
O1 S1 O2 109.6(4) yes . . .
O1 S1 O2 128.0(8) yes . . 2_555
O1 S1 O2 131.9(6) yes . . 3_555
O1 S1 O2 111.7(7) yes . . 4_555
O1 S1 O3 109.5(11) yes . . .
O1 S1 O3 113.2(11) yes . . 4_555
O1 S1 O4 109.6(10) yes . . .
O1 S1 O4 96.1(10) yes . . 2_555
O1 S1 O1 20.4(9) yes 2_555 . 3_555
O1 S1 O1 29.5(4) yes 2_555 . 4_555
O1 S1 O2 115.5(9) yes 2_555 . .
O1 S1 O2 130.0(10) yes 2_555 . 2_555
O1 S1 O2 143.0(10) yes 2_555 . 3_555
O1 S1 O2 123.8(10) yes 2_555 . 4_555
O1 S1 O3 120.5(8) yes 2_555 . .
O1 S1 O3 94.1(8) yes 2_555 . 4_555
O1 S1 O4 90.6(9) yes 2_555 . .
O1 S1 O4 108.3(7) yes 2_555 . 2_555
O1 S1 O1 21.6(10) yes 3_555 . 4_555
O1 S1 O2 135.0(6) yes 3_555 . .
O1 S1 O2 150.4(11) yes 3_555 . 2_555
O1 S1 O2 159.3(7) yes 3_555 . 3_555
O1 S1 O2 139.2(7) yes 3_555 . 4_555
O1 S1 O3 102.4(12) yes 3_555 . .
O1 S1 O3 96.4(12) yes 3_555 . 4_555
O1 S1 O4 88.0(11) yes 3_555 . .
O1 S1 O4 91.5(12) yes 3_555 . 2_555
O1 S1 O2 125.0(10) yes 4_555 . .
O1 S1 O2 144.5(12) yes 4_555 . 2_555
O1 S1 O2 140.3(11) yes 4_555 . 3_555
O1 S1 O2 121.7(10) yes 4_555 . 4_555
O1 S1 O3 92.3(9) yes 4_555 . .
O1 S1 O3 117.9(8) yes 4_555 . 4_555
O1 S1 O4 109.5(9) yes 4_555 . .
O1 S1 O4 79.4(8) yes 4_555 . 2_555
O2 S1 O2 19.7(8) yes . . 2_555
O2 S1 O2 29.0(7) yes . . 3_555
O2 S1 O2 20.0(7) yes . . 4_555
O2 S1 O3 109.6(8) yes . . .
O2 S1 O3 95.1(9) yes . . 4_555
O2 S1 O4 109.6(9) yes . . .
O2 S1 O4 113.9(9) yes . . 2_555
O2 S1 O2 23.1(8) yes 2_555 . 3_555
O2 S1 O2 29.9(6) yes 2_555 . 4_555
O2 S1 O3 104.7(8) yes 2_555 . .
O2 S1 O3 81.0(8) yes 2_555 . 4_555
O2 S1 O4 94.4(9) yes 2_555 . .
O2 S1 O4 113.2(8) yes 2_555 . 2_555
O2 S1 O2 20.2(7) yes 3_555 . 4_555
O2 S1 O3 83.0(9) yes 3_555 . .
O2 S1 O3 98.4(9) yes 3_555 . 4_555
O2 S1 O4 109.3(9) yes 3_555 . .
O2 S1 O4 90.4(10) yes 3_555 . 2_555
O2 S1 O3 90.8(8) yes 4_555 . .
O2 S1 O3 110.9(7) yes 4_555 . 4_555
O2 S1 O4 124.2(8) yes 4_555 . .
O2 S1 O4 94.0(8) yes 4_555 . 2_555
O3 S1 O3 118.6(5) yes . . 4_555
O3 S1 O4 108.9(6) yes . . .
O3 S1 O4 13.6(6) yes . . 2_555
O3 S1 O4 14.8(6) yes 4_555 . .
O3 S1 O4 128.9(5) yes 4_555 . 2_555
O4 S1 O4 117.2(6) yes . . 2_555
Cu1 O1 S1 134.8(4) yes . . .
Cu1 O1 S1 149.5(10) yes . . 2_555
Cu1 O1 S1 175.0(17) yes . . 3_555
Cu1 O1 S1 143.5(11) yes . . 4_555
Cu1 O1 O1 83.6(9) yes . . 2_555
Cu1 O1 O1 80.9(6) yes . . 3_555
Cu1 O1 O1 83.6(8) yes . . 4_555
S1 O1 S1 30.4(5) yes . . 2_555
S1 O1 S1 45.1(3) yes . . 3_555
S1 O1 S1 30.2(5) yes . . 4_555
S1 O1 O1 68.7(14) yes . . 2_555
S1 O1 O1 54.2(6) yes . . 3_555
S1 O1 O1 62.3(11) yes . . 4_555
S1 O1 S1 34.1(5) yes 2_555 . 3_555
S1 O1 S1 46.2(3) yes 2_555 . 4_555
S1 O1 O1 98.6(13) yes 2_555 . 2_555
S1 O1 O1 79.6(11) yes 2_555 . 3_555
S1 O1 O1 66.1(12) yes 2_555 . 4_555
S1 O1 S1 32.9(5) yes 3_555 . 4_555
S1 O1 O1 92.3(15) yes 3_555 . 2_555
S1 O1 O1 98.3(8) yes 3_555 . 3_555
S1 O1 O1 99.4(11) yes 3_555 . 4_555
S1 O1 O1 60.1(10) yes 4_555 . 2_555
S1 O1 O1 70.9(12) yes 4_555 . 3_555
S1 O1 O1 92.1(13) yes 4_555 . 4_555
O1 O1 O1 45(3) yes 2_555 . 3_555
O1 O1 O1 90(3) yes 2_555 . 4_555
O1 O1 O1 45(2) yes 3_555 . 4_555
Cu2 O2 S1 135.6(6) yes . . .
Cu2 O2 S1 138.7(9) yes . . 2_555
Cu2 O2 S1 165.4(12) yes . . 3_555
Cu2 O2 S1 156.3(8) yes . . 4_555
Cu2 O2 O2 83.3(8) yes . . 2_555
Cu2 O2 O2 80.5(6) yes . . 3_555
Cu2 O2 O2 83.3(8) yes . . 4_555
S1 O2 S1 29.8(5) yes . . 2_555
S1 O2 S1 44.9(3) yes . . 3_555
S1 O2 S1 30.5(5) yes . . 4_555
S1 O2 O2 58.4(8) yes . . 2_555
S1 O2 O2 57.1(6) yes . . 3_555
S1 O2 O2 75.8(14) yes . . 4_555
S1 O2 S1 31.4(5) yes 2_555 . 3_555
S1 O2 S1 45.4(3) yes 2_555 . 4_555
S1 O2 O2 84.2(13) yes 2_555 . 2_555
S1 O2 O2 63.1(9) yes 2_555 . 3_555
S1 O2 O2 57.5(9) yes 2_555 . 4_555
S1 O2 S1 34.5(5) yes 3_555 . 4_555
S1 O2 O2 102.3(9) yes 3_555 . 2_555
S1 O2 O2 93.9(10) yes 3_555 . 3_555
S1 O2 O2 83.2(12) yes 3_555 . 4_555
S1 O2 O2 73.7(10) yes 4_555 . 2_555
S1 O2 O2 87.0(8) yes 4_555 . 3_555
S1 O2 O2 101.9(11) yes 4_555 . 4_555
O2 O2 O2 45.0(17) yes 2_555 . 3_555
O2 O2 O2 90(3) yes 2_555 . 4_555
O2 O2 O2 45(2) yes 3_555 . 4_555
S1 O3 S1 29.2(4) yes . . 2_555
S1 O3 O4 101(2) yes . . 2_555
S1 O3 O4 80(2) yes 2_555 . 2_555
S1 O4 S1 27.9(4) yes . . 4_555
S1 O4 O3 85(2) yes . . 4_555
S1 O4 O3 65.0(19) yes 4_555 . 4_555
Cu1 N1 C1 123.8(3) yes . . .
Cu1 N1 C3 130.1(2) yes . . .
C1 N1 C3 106.1(3) yes . . .
C1 N2 C2 107.4(3) yes . . .
C1 N2 C8 127.9(3) yes . . .
C2 N2 C8 124.6(3) yes . . .
Cu2 N3 C19 120.3(3) yes . . .
Cu2 N3 C21 130.5(3) yes . . .
C19 N3 C21 106.9(3) yes . . .
C18 N4 C19 126.3(4) yes . . .
C18 N4 C20 126.4(3) yes . . .
C19 N4 C20 107.2(3) yes . . .
N1 C1 N2 112.1(4) yes . . .
N2 C2 C3 105.7(3) yes . . .
N2 C2 C7 131.5(3) yes . . .
C3 C2 C7 122.7(3) yes . . .
N1 C3 C2 108.6(3) yes . . .
N1 C3 C4 131.3(3) yes . . .
C2 C3 C4 120.0(3) yes . . .
C3 C4 C5 117.1(4) yes . . .
C4 C5 C6 122.2(4) yes . . .
C5 C6 C7 121.3(4) yes . . .
C2 C7 C6 116.7(4) yes . . .
N2 C8 C9 114.1(3) yes . . .
C8 C9 C10 119.9(4) yes . . .
C8 C9 C14 119.7(4) yes . . .
C10 C9 C14 120.3(4) yes . . .
C9 C10 C11 119.3(4) yes . . .
C9 C10 C15 119.3(4) yes . . .
C11 C10 C15 121.4(4) yes . . .
C10 C11 C12 120.3(5) yes . . .
C10 C11 C18 121.0(5) yes . . .
C12 C11 C18 118.7(4) yes . . .
C11 C12 C13 119.0(4) yes . . .
C11 C12 C16 122.7(5) yes . . .
C13 C12 C16 118.2(5) yes . . .
C12 C13 C14 122.3(5) yes . . .
C9 C14 C13 118.7(4) yes . . .
C9 C14 C17 122.5(4) yes . . .
C13 C14 C17 118.9(4) yes . . .
N4 C18 C11 111.0(4) yes . . .
N3 C19 N4 111.9(4) yes . . .
N4 C20 C21 106.1(3) yes . . .
N4 C20 C25 131.9(4) yes . . .
C21 C20 C25 122.0(4) yes . . .
N3 C21 C20 107.9(3) yes . . .
N3 C21 C22 132.0(4) yes . . .
C20 C21 C22 120.1(4) yes . . .
C21 C22 C23 118.2(4) yes . . .
C22 C23 C24 121.3(5) yes . . .
C23 C24 C25 121.9(5) yes . . .
C20 C25 C24 116.5(4) yes . . .
N1 C1 H1 123.941 no . . .
N2 C1 H1 123.960 no . . .
C3 C4 H4 121.469 no . . .
C5 C4 H4 121.446 no . . .
C4 C5 H5 118.915 no . . .
C6 C5 H5 118.916 no . . .
C5 C6 H6 119.377 no . . .
C7 C6 H6 119.356 no . . .
C2 C7 H7 121.643 no . . .
C6 C7 H7 121.639 no . . .
N2 C8 H8A 108.715 no . . .
N2 C8 H8B 108.721 no . . .
C9 C8 H8A 108.734 no . . .
C9 C8 H8B 108.731 no . . .
H8A C8 H8B 107.640 no . . .
C12 C13 H13 118.851 no . . .
C14 C13 H13 118.859 no . . .
C10 C15 H15A 109.477 no . . .
C10 C15 H15B 109.470 no . . .
C10 C15 H15C 109.477 no . . .
H15A C15 H15B 109.465 no . . .
H15A C15 H15C 109.477 no . . .
H15B C15 H15C 109.461 no . . .
C12 C16 H16A 109.465 no . . .
C12 C16 H16B 109.459 no . . .
C12 C16 H16C 109.474 no . . .
H16A C16 H16B 109.474 no . . .
H16A C16 H16C 109.473 no . . .
H16B C16 H16C 109.483 no . . .
C14 C17 H17A 109.487 no . . .
C14 C17 H17B 109.487 no . . .
C14 C17 H17C 109.462 no . . .
H17A C17 H17B 109.476 no . . .
H17A C17 H17C 109.459 no . . .
H17B C17 H17C 109.458 no . . .
N4 C18 H18A 109.432 no . . .
N4 C18 H18B 109.435 no . . .
C11 C18 H18A 109.429 no . . .
C11 C18 H18B 109.413 no . . .
H18A C18 H18B 108.028 no . . .
N3 C19 H19 124.048 no . . .
N4 C19 H19 124.054 no . . .
C21 C22 H22 120.903 no . . .
C23 C22 H22 120.899 no . . .
C22 C23 H23 119.369 no . . .
C24 C23 H23 119.353 no . . .
C23 C24 H24 119.037 no . . .
C25 C24 H24 119.027 no . . .
C20 C25 H25 121.723 no . . .
C24 C25 H25 121.736 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
O1 Cu1 N1 C1 -35.1(3) no . . . .
O1 Cu1 N1 C3 146.7(3) no . . . .
N1 Cu1 O1 S1 78.0(18) no . . . .
N1 Cu1 O1 S1 123(2) no . . . 2_555
N1 Cu1 O1 S1 32.8(16) no . . . 4_555
N1 Cu1 O1 O1 26.8(16) no . . . 2_555
N1 Cu1 O1 O1 72.2(18) no . . . 3_555
N1 Cu1 O1 O1 118(2) no . . . 4_555
O1 Cu1 N1 C1 -23.3(6) no . . 2_555 2_555
O1 Cu1 N1 C3 158.5(6) no . . 2_555 2_555
N1 Cu1 O1 S1 -13.8(19) no 2_555 . . .
N1 Cu1 O1 S1 31(2) no 2_555 . . 2_555
N1 Cu1 O1 S1 -59.0(17) no 2_555 . . 4_555
N1 Cu1 O1 O1 -65.0(17) no 2_555 . . 2_555
N1 Cu1 O1 O1 -19.6(19) no 2_555 . . 3_555
N1 Cu1 O1 O1 26(2) no 2_555 . . 4_555
O1 Cu1 N1 C1 -17.7(3) no . . 3_555 3_555
O1 Cu1 N1 C3 164.0(3) no . . 3_555 3_555
N1 Cu1 O1 S1 -104.0(18) no 3_555 . . .
N1 Cu1 O1 S1 -59(2) no 3_555 . . 2_555
N1 Cu1 O1 S1 -149.2(16) no 3_555 . . 4_555
N1 Cu1 O1 O1 -155.1(15) no 3_555 . . 2_555
N1 Cu1 O1 O1 -109.8(17) no 3_555 . . 3_555
N1 Cu1 O1 O1 -64(2) no 3_555 . . 4_555
O1 Cu1 N1 C1 -29.3(6) no . . 4_555 4_555
O1 Cu1 N1 C3 152.4(6) no . . 4_555 4_555
N1 Cu1 O1 S1 166.9(18) no 4_555 . . .
N1 Cu1 O1 S1 -148(2) no 4_555 . . 2_555
N1 Cu1 O1 S1 121.7(16) no 4_555 . . 4_555
N1 Cu1 O1 O1 115.7(16) no 4_555 . . 2_555
N1 Cu1 O1 O1 161.1(18) no 4_555 . . 3_555
N1 Cu1 O1 O1 -154(2) no 4_555 . . 4_555
O1 Cu1 N1 C1 -29.3(6) no 2_555 . . .
O1 Cu1 N1 C3 152.4(6) no 2_555 . . .
N1 Cu1 O1 S1 166.9(18) no . . 2_555 2_555
N1 Cu1 O1 S1 -148(2) no . . 2_555 3_555
N1 Cu1 O1 S1 121.7(16) no . . 2_555 .
N1 Cu1 O1 O1 115.7(16) no . . 2_555 3_555
N1 Cu1 O1 O1 161.1(18) no . . 2_555 4_555
N1 Cu1 O1 O1 -154(2) no . . 2_555 .
O1 Cu1 N1 C1 -35.1(3) no 2_555 . 2_555 2_555
O1 Cu1 N1 C3 146.7(3) no 2_555 . 2_555 2_555
N1 Cu1 O1 S1 78.0(18) no 2_555 . 2_555 2_555
N1 Cu1 O1 S1 123(2) no 2_555 . 2_555 3_555
N1 Cu1 O1 S1 32.8(16) no 2_555 . 2_555 .
N1 Cu1 O1 O1 26.8(16) no 2_555 . 2_555 3_555
N1 Cu1 O1 O1 72.2(18) no 2_555 . 2_555 4_555
N1 Cu1 O1 O1 118(2) no 2_555 . 2_555 .
O1 Cu1 N1 C1 -23.3(6) no 2_555 . 3_555 3_555
O1 Cu1 N1 C3 158.5(6) no 2_555 . 3_555 3_555
N1 Cu1 O1 S1 -13.8(19) no 3_555 . 2_555 2_555
N1 Cu1 O1 S1 31(2) no 3_555 . 2_555 3_555
N1 Cu1 O1 S1 -59.0(17) no 3_555 . 2_555 .
N1 Cu1 O1 O1 -65.0(17) no 3_555 . 2_555 3_555
N1 Cu1 O1 O1 -19.6(19) no 3_555 . 2_555 4_555
N1 Cu1 O1 O1 26(2) no 3_555 . 2_555 .
O1 Cu1 N1 C1 -17.7(3) no 2_555 . 4_555 4_555
O1 Cu1 N1 C3 164.0(3) no 2_555 . 4_555 4_555
N1 Cu1 O1 S1 -104.0(18) no 4_555 . 2_555 2_555
N1 Cu1 O1 S1 -59(2) no 4_555 . 2_555 3_555
N1 Cu1 O1 S1 -149.2(16) no 4_555 . 2_555 .
N1 Cu1 O1 O1 -155.1(15) no 4_555 . 2_555 3_555
N1 Cu1 O1 O1 -109.8(17) no 4_555 . 2_555 4_555
N1 Cu1 O1 O1 -64(2) no 4_555 . 2_555 .
O1 Cu1 N1 C1 -17.7(3) no 3_555 . . .
O1 Cu1 N1 C3 164.0(3) no 3_555 . . .
N1 Cu1 O1 S1 -104.0(18) no . . 3_555 3_555
N1 Cu1 O1 S1 -59(2) no . . 3_555 4_555
N1 Cu1 O1 S1 -149.2(16) no . . 3_555 2_555
N1 Cu1 O1 O1 -155.1(15) no . . 3_555 4_555
N1 Cu1 O1 O1 -109.8(17) no . . 3_555 .
N1 Cu1 O1 O1 -64(2) no . . 3_555 2_555
O1 Cu1 N1 C1 -29.3(6) no 3_555 . 2_555 2_555
O1 Cu1 N1 C3 152.4(6) no 3_555 . 2_555 2_555
N1 Cu1 O1 S1 166.9(18) no 2_555 . 3_555 3_555
N1 Cu1 O1 S1 -148(2) no 2_555 . 3_555 4_555
N1 Cu1 O1 S1 121.7(16) no 2_555 . 3_555 2_555
N1 Cu1 O1 O1 115.7(16) no 2_555 . 3_555 4_555
N1 Cu1 O1 O1 161.1(18) no 2_555 . 3_555 .
N1 Cu1 O1 O1 -154(2) no 2_555 . 3_555 2_555
O1 Cu1 N1 C1 -35.1(3) no 3_555 . 3_555 3_555
O1 Cu1 N1 C3 146.7(3) no 3_555 . 3_555 3_555
N1 Cu1 O1 S1 78.0(18) no 3_555 . 3_555 3_555
N1 Cu1 O1 S1 123(2) no 3_555 . 3_555 4_555
N1 Cu1 O1 S1 32.8(16) no 3_555 . 3_555 2_555
N1 Cu1 O1 O1 26.8(16) no 3_555 . 3_555 4_555
N1 Cu1 O1 O1 72.2(18) no 3_555 . 3_555 .
N1 Cu1 O1 O1 118(2) no 3_555 . 3_555 2_555
O1 Cu1 N1 C1 -23.3(6) no 3_555 . 4_555 4_555
O1 Cu1 N1 C3 158.5(6) no 3_555 . 4_555 4_555
N1 Cu1 O1 S1 -13.8(19) no 4_555 . 3_555 3_555
N1 Cu1 O1 S1 31(2) no 4_555 . 3_555 4_555
N1 Cu1 O1 S1 -59.0(17) no 4_555 . 3_555 2_555
N1 Cu1 O1 O1 -65.0(17) no 4_555 . 3_555 4_555
N1 Cu1 O1 O1 -19.6(19) no 4_555 . 3_555 .
N1 Cu1 O1 O1 26(2) no 4_555 . 3_555 2_555
O1 Cu1 N1 C1 -23.3(6) no 4_555 . . .
O1 Cu1 N1 C3 158.5(6) no 4_555 . . .
N1 Cu1 O1 S1 -13.8(19) no . . 4_555 4_555
N1 Cu1 O1 S1 31(2) no . . 4_555 .
N1 Cu1 O1 S1 -59.0(17) no . . 4_555 3_555
N1 Cu1 O1 O1 -65.0(17) no . . 4_555 .
N1 Cu1 O1 O1 -19.6(19) no . . 4_555 2_555
N1 Cu1 O1 O1 26(2) no . . 4_555 3_555
O1 Cu1 N1 C1 -17.7(3) no 4_555 . 2_555 2_555
O1 Cu1 N1 C3 164.0(3) no 4_555 . 2_555 2_555
N1 Cu1 O1 S1 -104.0(18) no 2_555 . 4_555 4_555
N1 Cu1 O1 S1 -59(2) no 2_555 . 4_555 .
N1 Cu1 O1 S1 -149.2(16) no 2_555 . 4_555 3_555
N1 Cu1 O1 O1 -155.1(15) no 2_555 . 4_555 .
N1 Cu1 O1 O1 -109.8(17) no 2_555 . 4_555 2_555
N1 Cu1 O1 O1 -64(2) no 2_555 . 4_555 3_555
O1 Cu1 N1 C1 -29.3(6) no 4_555 . 3_555 3_555
O1 Cu1 N1 C3 152.4(6) no 4_555 . 3_555 3_555
N1 Cu1 O1 S1 166.9(18) no 3_555 . 4_555 4_555
N1 Cu1 O1 S1 -148(2) no 3_555 . 4_555 .
N1 Cu1 O1 S1 121.7(16) no 3_555 . 4_555 3_555
N1 Cu1 O1 O1 115.7(16) no 3_555 . 4_555 .
N1 Cu1 O1 O1 161.1(18) no 3_555 . 4_555 2_555
N1 Cu1 O1 O1 -154(2) no 3_555 . 4_555 3_555
O1 Cu1 N1 C1 -35.1(3) no 4_555 . 4_555 4_555
O1 Cu1 N1 C3 146.7(3) no 4_555 . 4_555 4_555
N1 Cu1 O1 S1 78.0(18) no 4_555 . 4_555 4_555
N1 Cu1 O1 S1 123(2) no 4_555 . 4_555 .
N1 Cu1 O1 S1 32.8(16) no 4_555 . 4_555 3_555
N1 Cu1 O1 O1 26.8(16) no 4_555 . 4_555 .
N1 Cu1 O1 O1 72.2(18) no 4_555 . 4_555 2_555
N1 Cu1 O1 O1 118(2) no 4_555 . 4_555 3_555
N1 Cu1 N1 C1 -122.8(2) no . . 2_555 2_555
N1 Cu1 N1 C3 58.9(3) no . . 2_555 2_555
N1 Cu1 N1 C1 70.1(2) no 2_555 . . .
N1 Cu1 N1 C3 -108.1(2) no 2_555 . . .
N1 Cu1 N1 C1 70.1(2) no . . 4_555 4_555
N1 Cu1 N1 C3 -108.1(2) no . . 4_555 4_555
N1 Cu1 N1 C1 -122.8(2) no 4_555 . . .
N1 Cu1 N1 C3 58.9(3) no 4_555 . . .
N1 Cu1 N1 C1 -122.8(2) no 2_555 . 3_555 3_555
N1 Cu1 N1 C3 58.9(3) no 2_555 . 3_555 3_555
N1 Cu1 N1 C1 70.1(2) no 3_555 . 2_555 2_555
N1 Cu1 N1 C3 -108.1(2) no 3_555 . 2_555 2_555
N1 Cu1 N1 C1 -122.8(2) no 3_555 . 4_555 4_555
N1 Cu1 N1 C3 58.9(3) no 3_555 . 4_555 4_555
N1 Cu1 N1 C1 70.1(2) no 4_555 . 3_555 3_555
N1 Cu1 N1 C3 -108.1(2) no 4_555 . 3_555 3_555
O2 Cu2 N3 C19 37.3(3) no . . . .
O2 Cu2 N3 C21 -162.4(3) no . . . .
N3 Cu2 O2 S1 -122.9(13) no . . . .
N3 Cu2 O2 S1 -167.1(10) no . . . 2_555
N3 Cu2 O2 S1 -80(3) no . . . 4_555
N3 Cu2 O2 O2 -93.9(18) no . . . 2_555
N3 Cu2 O2 O2 -139.3(11) no . . . 3_555
N3 Cu2 O2 O2 175.3(9) no . . . 4_555
O2 Cu2 N3 C19 38.4(5) no . . 2_555 2_555
O2 Cu2 N3 C21 -161.3(5) no . . 2_555 2_555
N3 Cu2 O2 S1 -33.8(14) no 2_555 . . .
N3 Cu2 O2 S1 -78.0(10) no 2_555 . . 2_555
N3 Cu2 O2 S1 9(3) no 2_555 . . 4_555
N3 Cu2 O2 O2 -4.8(19) no 2_555 . . 2_555
N3 Cu2 O2 O2 -50.2(12) no 2_555 . . 3_555
N3 Cu2 O2 O2 -95.6(10) no 2_555 . . 4_555
O2 Cu2 N3 C19 24.7(3) no . . 3_555 3_555
O2 Cu2 N3 C21 -175.0(3) no . . 3_555 3_555
N3 Cu2 O2 S1 58.5(13) no 3_555 . . .
N3 Cu2 O2 S1 14.3(10) no 3_555 . . 2_555
N3 Cu2 O2 S1 101(3) no 3_555 . . 4_555
N3 Cu2 O2 O2 87.5(18) no 3_555 . . 2_555
N3 Cu2 O2 O2 42.1(11) no 3_555 . . 3_555
N3 Cu2 O2 O2 -3.3(10) no 3_555 . . 4_555
O2 Cu2 N3 C19 23.9(5) no . . 4_555 4_555
O2 Cu2 N3 C21 -175.8(5) no . . 4_555 4_555
N3 Cu2 O2 S1 147.8(13) no 4_555 . . .
N3 Cu2 O2 S1 103.6(9) no 4_555 . . 2_555
N3 Cu2 O2 S1 -170(3) no 4_555 . . 4_555
N3 Cu2 O2 O2 176.8(18) no 4_555 . . 2_555
N3 Cu2 O2 O2 131.4(11) no 4_555 . . 3_555
N3 Cu2 O2 O2 86.0(9) no 4_555 . . 4_555
O2 Cu2 N3 C19 23.9(5) no 2_555 . . .
O2 Cu2 N3 C21 -175.8(5) no 2_555 . . .
N3 Cu2 O2 S1 147.8(13) no . . 2_555 2_555
N3 Cu2 O2 S1 103.6(9) no . . 2_555 3_555
N3 Cu2 O2 S1 -170(3) no . . 2_555 .
N3 Cu2 O2 O2 176.8(18) no . . 2_555 3_555
N3 Cu2 O2 O2 131.4(11) no . . 2_555 4_555
N3 Cu2 O2 O2 86.0(9) no . . 2_555 .
O2 Cu2 N3 C19 37.3(3) no 2_555 . 2_555 2_555
O2 Cu2 N3 C21 -162.4(3) no 2_555 . 2_555 2_555
N3 Cu2 O2 S1 -122.9(13) no 2_555 . 2_555 2_555
N3 Cu2 O2 S1 -167.1(10) no 2_555 . 2_555 3_555
N3 Cu2 O2 S1 -80(3) no 2_555 . 2_555 .
N3 Cu2 O2 O2 -93.9(18) no 2_555 . 2_555 3_555
N3 Cu2 O2 O2 -139.3(11) no 2_555 . 2_555 4_555
N3 Cu2 O2 O2 175.3(9) no 2_555 . 2_555 .
O2 Cu2 N3 C19 38.4(5) no 2_555 . 3_555 3_555
O2 Cu2 N3 C21 -161.3(5) no 2_555 . 3_555 3_555
N3 Cu2 O2 S1 -33.8(14) no 3_555 . 2_555 2_555
N3 Cu2 O2 S1 -78.0(10) no 3_555 . 2_555 3_555
N3 Cu2 O2 S1 9(3) no 3_555 . 2_555 .
N3 Cu2 O2 O2 -4.8(19) no 3_555 . 2_555 3_555
N3 Cu2 O2 O2 -50.2(12) no 3_555 . 2_555 4_555
N3 Cu2 O2 O2 -95.6(10) no 3_555 . 2_555 .
O2 Cu2 N3 C19 24.7(3) no 2_555 . 4_555 4_555
O2 Cu2 N3 C21 -175.0(3) no 2_555 . 4_555 4_555
N3 Cu2 O2 S1 58.5(13) no 4_555 . 2_555 2_555
N3 Cu2 O2 S1 14.3(10) no 4_555 . 2_555 3_555
N3 Cu2 O2 S1 101(3) no 4_555 . 2_555 .
N3 Cu2 O2 O2 87.5(18) no 4_555 . 2_555 3_555
N3 Cu2 O2 O2 42.1(11) no 4_555 . 2_555 4_555
N3 Cu2 O2 O2 -3.3(10) no 4_555 . 2_555 .
O2 Cu2 N3 C19 24.7(3) no 3_555 . . .
O2 Cu2 N3 C21 -175.0(3) no 3_555 . . .
N3 Cu2 O2 S1 58.5(13) no . . 3_555 3_555
N3 Cu2 O2 S1 14.3(10) no . . 3_555 4_555
N3 Cu2 O2 S1 101(3) no . . 3_555 2_555
N3 Cu2 O2 O2 87.5(18) no . . 3_555 4_555
N3 Cu2 O2 O2 42.1(11) no . . 3_555 .
N3 Cu2 O2 O2 -3.3(10) no . . 3_555 2_555
O2 Cu2 N3 C19 23.9(5) no 3_555 . 2_555 2_555
O2 Cu2 N3 C21 -175.8(5) no 3_555 . 2_555 2_555
N3 Cu2 O2 S1 147.8(13) no 2_555 . 3_555 3_555
N3 Cu2 O2 S1 103.6(9) no 2_555 . 3_555 4_555
N3 Cu2 O2 S1 -170(3) no 2_555 . 3_555 2_555
N3 Cu2 O2 O2 176.8(18) no 2_555 . 3_555 4_555
N3 Cu2 O2 O2 131.4(11) no 2_555 . 3_555 .
N3 Cu2 O2 O2 86.0(9) no 2_555 . 3_555 2_555
O2 Cu2 N3 C19 37.3(3) no 3_555 . 3_555 3_555
O2 Cu2 N3 C21 -162.4(3) no 3_555 . 3_555 3_555
N3 Cu2 O2 S1 -122.9(13) no 3_555 . 3_555 3_555
N3 Cu2 O2 S1 -167.1(10) no 3_555 . 3_555 4_555
N3 Cu2 O2 S1 -80(3) no 3_555 . 3_555 2_555
N3 Cu2 O2 O2 -93.9(18) no 3_555 . 3_555 4_555
N3 Cu2 O2 O2 -139.3(11) no 3_555 . 3_555 .
N3 Cu2 O2 O2 175.3(9) no 3_555 . 3_555 2_555
O2 Cu2 N3 C19 38.4(5) no 3_555 . 4_555 4_555
O2 Cu2 N3 C21 -161.3(5) no 3_555 . 4_555 4_555
N3 Cu2 O2 S1 -33.8(14) no 4_555 . 3_555 3_555
N3 Cu2 O2 S1 -78.0(10) no 4_555 . 3_555 4_555
N3 Cu2 O2 S1 9(3) no 4_555 . 3_555 2_555
N3 Cu2 O2 O2 -4.8(19) no 4_555 . 3_555 4_555
N3 Cu2 O2 O2 -50.2(12) no 4_555 . 3_555 .
N3 Cu2 O2 O2 -95.6(10) no 4_555 . 3_555 2_555
O2 Cu2 N3 C19 38.4(5) no 4_555 . . .
O2 Cu2 N3 C21 -161.3(5) no 4_555 . . .
N3 Cu2 O2 S1 -33.8(14) no . . 4_555 4_555
N3 Cu2 O2 S1 -78.0(10) no . . 4_555 .
N3 Cu2 O2 S1 9(3) no . . 4_555 3_555
N3 Cu2 O2 O2 -4.8(19) no . . 4_555 .
N3 Cu2 O2 O2 -50.2(12) no . . 4_555 2_555
N3 Cu2 O2 O2 -95.6(10) no . . 4_555 3_555
O2 Cu2 N3 C19 24.7(3) no 4_555 . 2_555 2_555
O2 Cu2 N3 C21 -175.0(3) no 4_555 . 2_555 2_555
N3 Cu2 O2 S1 58.5(13) no 2_555 . 4_555 4_555
N3 Cu2 O2 S1 14.3(10) no 2_555 . 4_555 .
N3 Cu2 O2 S1 101(3) no 2_555 . 4_555 3_555
N3 Cu2 O2 O2 87.5(18) no 2_555 . 4_555 .
N3 Cu2 O2 O2 42.1(11) no 2_555 . 4_555 2_555
N3 Cu2 O2 O2 -3.3(10) no 2_555 . 4_555 3_555
O2 Cu2 N3 C19 23.9(5) no 4_555 . 3_555 3_555
O2 Cu2 N3 C21 -175.8(5) no 4_555 . 3_555 3_555
N3 Cu2 O2 S1 147.8(13) no 3_555 . 4_555 4_555
N3 Cu2 O2 S1 103.6(9) no 3_555 . 4_555 .
N3 Cu2 O2 S1 -170(3) no 3_555 . 4_555 3_555
N3 Cu2 O2 O2 176.8(18) no 3_555 . 4_555 .
N3 Cu2 O2 O2 131.4(11) no 3_555 . 4_555 2_555
N3 Cu2 O2 O2 86.0(9) no 3_555 . 4_555 3_555
O2 Cu2 N3 C19 37.3(3) no 4_555 . 4_555 4_555
O2 Cu2 N3 C21 -162.4(3) no 4_555 . 4_555 4_555
N3 Cu2 O2 S1 -122.9(13) no 4_555 . 4_555 4_555
N3 Cu2 O2 S1 -167.1(10) no 4_555 . 4_555 .
N3 Cu2 O2 S1 -80(3) no 4_555 . 4_555 3_555
N3 Cu2 O2 O2 -93.9(18) no 4_555 . 4_555 .
N3 Cu2 O2 O2 -139.3(11) no 4_555 . 4_555 2_555
N3 Cu2 O2 O2 175.3(9) no 4_555 . 4_555 3_555
N3 Cu2 N3 C19 127.4(2) no . . 2_555 2_555
N3 Cu2 N3 C21 -72.3(3) no . . 2_555 2_555
N3 Cu2 N3 C19 -65.2(2) no 2_555 . . .
N3 Cu2 N3 C21 95.1(3) no 2_555 . . .
N3 Cu2 N3 C19 -65.2(2) no . . 4_555 4_555
N3 Cu2 N3 C21 95.1(3) no . . 4_555 4_555
N3 Cu2 N3 C19 127.4(2) no 4_555 . . .
N3 Cu2 N3 C21 -72.3(3) no 4_555 . . .
N3 Cu2 N3 C19 127.4(2) no 2_555 . 3_555 3_555
N3 Cu2 N3 C21 -72.3(3) no 2_555 . 3_555 3_555
N3 Cu2 N3 C19 -65.2(2) no 3_555 . 2_555 2_555
N3 Cu2 N3 C21 95.1(3) no 3_555 . 2_555 2_555
N3 Cu2 N3 C19 127.4(2) no 3_555 . 4_555 4_555
N3 Cu2 N3 C21 -72.3(3) no 3_555 . 4_555 4_555
N3 Cu2 N3 C19 -65.2(2) no 4_555 . 3_555 3_555
N3 Cu2 N3 C21 95.1(3) no 4_555 . 3_555 3_555
O1 S1 O1 S1 -12(3) no . . 3_555 3_555
O1 S1 O1 S1 -57(3) no . . 3_555 4_555
O1 S1 O1 S1 34(3) no . . 3_555 2_555
O1 S1 O1 O1 45(2) no . . 3_555 4_555
O1 S1 O1 O1 -0.0(18) no . . 3_555 .
O1 S1 O1 O1 -45.6(19) no . . 3_555 2_555
O1 S1 O1 Cu1 -7(2) no 3_555 . . .
O1 S1 O1 S1 -142(3) no 3_555 . . 2_555
O1 S1 O1 S1 166(3) no 3_555 . . 3_555
O1 S1 O1 S1 116(3) no 3_555 . . 4_555
O1 S1 O1 O1 49(2) no 3_555 . . 2_555
O1 S1 O1 O1 -0(2) no 3_555 . . 3_555
O1 S1 O1 O1 -53(2) no 3_555 . . 4_555
O1 S1 O2 Cu2 -164.3(14) no . . . .
O1 S1 O2 S1 -52.2(10) no . . . 2_555
O1 S1 O2 S1 -5.2(11) no . . . 3_555
O1 S1 O2 S1 48.1(10) no . . . 4_555
O1 S1 O2 O2 161.3(19) no . . . 2_555
O1 S1 O2 O2 -145.0(14) no . . . 3_555
O1 S1 O2 O2 -99.8(13) no . . . 4_555
O2 S1 O1 Cu1 -167.6(15) no . . . .
O2 S1 O1 S1 57.4(9) no . . . 2_555
O2 S1 O1 S1 5.3(12) no . . . 3_555
O2 S1 O1 S1 -44.6(9) no . . . 4_555
O2 S1 O1 O1 -111.5(14) no . . . 2_555
O2 S1 O1 O1 -160.6(17) no . . . 3_555
O2 S1 O1 O1 146.7(19) no . . . 4_555
O1 S1 O2 Cu2 -123(3) no . . 2_555 .
O1 S1 O2 S1 -54.3(12) no . . 2_555 2_555
O1 S1 O2 S1 -11.0(12) no . . 2_555 3_555
O1 S1 O2 S1 36.0(12) no . . 2_555 4_555
O1 S1 O2 O2 -109(2) no . . 2_555 3_555
O1 S1 O2 O2 -65.3(17) no . . 2_555 4_555
O1 S1 O2 O2 -22.6(19) no . . 2_555 .
O2 S1 O1 Cu1 -159.7(12) no 2_555 . . .
O2 S1 O1 S1 65.3(12) no 2_555 . . 2_555
O2 S1 O1 S1 13.2(14) no 2_555 . . 3_555
O2 S1 O1 S1 -36.7(11) no 2_555 . . 4_555
O2 S1 O1 O1 -103.6(14) no 2_555 . . 2_555
O2 S1 O1 O1 -152.7(16) no 2_555 . . 3_555
O2 S1 O1 O1 154.6(17) no 2_555 . . 4_555
O1 S1 O2 S1 13.7(15) no . . 3_555 3_555
O1 S1 O2 S1 57.9(14) no . . 3_555 4_555
O1 S1 O2 S1 -32.3(15) no . . 3_555 2_555
O1 S1 O2 O2 2(3) no . . 3_555 4_555
O1 S1 O2 O2 47(2) no . . 3_555 .
O1 S1 O2 O2 90.4(19) no . . 3_555 2_555
O2 S1 O1 Cu1 170.4(15) no 3_555 . . .
O2 S1 O1 S1 35.5(15) no 3_555 . . 2_555
O2 S1 O1 S1 -16.7(18) no 3_555 . . 3_555
O2 S1 O1 S1 -66.5(15) no 3_555 . . 4_555
O2 S1 O1 O1 -133.4(16) no 3_555 . . 2_555
O2 S1 O1 O1 177.4(18) no 3_555 . . 3_555
O2 S1 O1 O1 125(2) no 3_555 . . 4_555
O1 S1 O2 Cu2 160.6(12) no . . 4_555 .
O1 S1 O2 S1 59.6(9) no . . 4_555 4_555
O1 S1 O2 S1 -37.7(10) no . . 4_555 2_555
O1 S1 O2 S1 15.0(10) no . . 4_555 3_555
O1 S1 O2 O2 87.8(18) no . . 4_555 .
O1 S1 O2 O2 129.6(14) no . . 4_555 2_555
O1 S1 O2 O2 -178.5(15) no . . 4_555 3_555
O2 S1 O1 Cu1 171.1(14) no 4_555 . . .
O2 S1 O1 S1 36.2(7) no 4_555 . . 2_555
O2 S1 O1 S1 -16.0(10) no 4_555 . . 3_555
O2 S1 O1 S1 -65.8(7) no 4_555 . . 4_555
O2 S1 O1 O1 -132.7(13) no 4_555 . . 2_555
O2 S1 O1 O1 178.1(16) no 4_555 . . 3_555
O2 S1 O1 O1 125.5(18) no 4_555 . . 4_555
O1 S1 O3 S1 54.9(6) no . . . 2_555
O1 S1 O3 O4 10(2) no . . . 2_555
O3 S1 O1 Cu1 72(2) no . . . .
O3 S1 O1 S1 -62.9(8) no . . . 2_555
O3 S1 O1 S1 -115.0(9) no . . . 3_555
O3 S1 O1 S1 -164.9(9) no . . . 4_555
O3 S1 O1 O1 128.2(15) no . . . 2_555
O3 S1 O1 O1 79.1(18) no . . . 3_555
O3 S1 O1 O1 26(2) no . . . 4_555
O1 S1 O3 S1 -56.4(6) no . . 4_555 4_555
O1 S1 O3 O4 78.7(16) no . . 4_555 .
O3 S1 O1 Cu1 -63(2) no 4_555 . . .
O3 S1 O1 S1 162.2(9) no 4_555 . . 2_555
O3 S1 O1 S1 110.1(9) no 4_555 . . 3_555
O3 S1 O1 S1 60.2(8) no 4_555 . . 4_555
O3 S1 O1 O1 -6.7(16) no 4_555 . . 2_555
O3 S1 O1 O1 -55.8(18) no 4_555 . . 3_555
O3 S1 O1 O1 -108(2) no 4_555 . . 4_555
O1 S1 O4 S1 -64.0(7) no . . . 4_555
O1 S1 O4 O3 -107.0(19) no . . . 4_555
O4 S1 O1 Cu1 -47(2) no . . . .
O4 S1 O1 S1 177.7(10) no . . . 2_555
O4 S1 O1 S1 125.5(10) no . . . 3_555
O4 S1 O1 S1 75.7(9) no . . . 4_555
O4 S1 O1 O1 8.8(16) no . . . 2_555
O4 S1 O1 O1 -40.3(19) no . . . 3_555
O4 S1 O1 O1 -93(2) no . . . 4_555
O1 S1 O4 S1 57.7(5) no . . 2_555 2_555
O1 S1 O4 O3 -170.8(17) no . . 2_555 .
O4 S1 O1 Cu1 74.4(18) no 2_555 . . .
O4 S1 O1 S1 -60.6(8) no 2_555 . . 2_555
O4 S1 O1 S1 -112.7(9) no 2_555 . . 3_555
O4 S1 O1 S1 -162.6(8) no 2_555 . . 4_555
O4 S1 O1 O1 130.5(14) no 2_555 . . 2_555
O4 S1 O1 O1 81.4(17) no 2_555 . . 3_555
O4 S1 O1 O1 29(2) no 2_555 . . 4_555
O1 S1 O1 S1 34(3) no 2_555 . 3_555 3_555
O1 S1 O1 S1 -12(3) no 2_555 . 3_555 4_555
O1 S1 O1 S1 79(3) no 2_555 . 3_555 2_555
O1 S1 O1 O1 90(2) no 2_555 . 3_555 4_555
O1 S1 O1 O1 45.6(17) no 2_555 . 3_555 .
O1 S1 O1 O1 0.0(16) no 2_555 . 3_555 2_555
O1 S1 O1 Cu1 -7(3) no 3_555 . 2_555 .
O1 S1 O1 S1 -99(3) no 3_555 . 2_555 2_555
O1 S1 O1 S1 -142(3) no 3_555 . 2_555 3_555
O1 S1 O1 S1 167(3) no 3_555 . 2_555 4_555
O1 S1 O1 O1 0(3) no 3_555 . 2_555 3_555
O1 S1 O1 O1 -48(3) no 3_555 . 2_555 4_555
O1 S1 O1 O1 -89(3) no 3_555 . 2_555 .
O1 S1 O1 Cu1 -51(2) no 2_555 . 4_555 .
O1 S1 O1 S1 31(2) no 2_555 . 4_555 4_555
O1 S1 O1 S1 122(3) no 2_555 . 4_555 2_555
O1 S1 O1 S1 74(2) no 2_555 . 4_555 3_555
O1 S1 O1 O1 41.0(18) no 2_555 . 4_555 .
O1 S1 O1 O1 0.0(17) no 2_555 . 4_555 2_555
O1 S1 O1 O1 -45.2(18) no 2_555 . 4_555 3_555
O1 S1 O1 Cu1 41.5(19) no 4_555 . 2_555 .
O1 S1 O1 S1 -50(2) no 4_555 . 2_555 2_555
O1 S1 O1 S1 -94(2) no 4_555 . 2_555 3_555
O1 S1 O1 S1 -145(3) no 4_555 . 2_555 4_555
O1 S1 O1 O1 48.4(19) no 4_555 . 2_555 3_555
O1 S1 O1 O1 0.0(18) no 4_555 . 2_555 4_555
O1 S1 O1 O1 -40.4(19) no 4_555 . 2_555 .
O1 S1 O2 Cu2 175.8(11) no 2_555 . . .
O1 S1 O2 S1 -72.1(7) no 2_555 . . 2_555
O1 S1 O2 S1 -25.0(9) no 2_555 . . 3_555
O1 S1 O2 S1 28.3(7) no 2_555 . . 4_555
O1 S1 O2 O2 141.4(17) no 2_555 . . 2_555
O1 S1 O2 O2 -164.8(12) no 2_555 . . 3_555
O1 S1 O2 O2 -119.7(11) no 2_555 . . 4_555
O2 S1 O1 Cu1 158.2(15) no . . 2_555 .
O2 S1 O1 S1 66.2(7) no . . 2_555 2_555
O2 S1 O1 S1 22.9(8) no . . 2_555 3_555
O2 S1 O1 S1 -28.0(9) no . . 2_555 4_555
O2 S1 O1 O1 165.0(17) no . . 2_555 3_555
O2 S1 O1 O1 116.7(16) no . . 2_555 4_555
O2 S1 O1 O1 76(2) no . . 2_555 .
O1 S1 O2 Cu2 -148(2) no 2_555 . 2_555 .
O1 S1 O2 S1 -79.1(9) no 2_555 . 2_555 2_555
O1 S1 O2 S1 -35.7(10) no 2_555 . 2_555 3_555
O1 S1 O2 S1 11.3(10) no 2_555 . 2_555 4_555
O1 S1 O2 O2 -133.8(17) no 2_555 . 2_555 3_555
O1 S1 O2 O2 -90.0(14) no 2_555 . 2_555 4_555
O1 S1 O2 O2 -47.3(17) no 2_555 . 2_555 .
O2 S1 O1 Cu1 174.1(13) no 2_555 . 2_555 .
O2 S1 O1 S1 82.1(9) no 2_555 . 2_555 2_555
O2 S1 O1 S1 38.8(10) no 2_555 . 2_555 3_555
O2 S1 O1 S1 -12.1(11) no 2_555 . 2_555 4_555
O2 S1 O1 O1 -179.1(16) no 2_555 . 2_555 3_555
O2 S1 O1 O1 132.6(15) no 2_555 . 2_555 4_555
O2 S1 O1 O1 92.1(19) no 2_555 . 2_555 .
O1 S1 O2 S1 -9.8(15) no 2_555 . 3_555 3_555
O1 S1 O2 S1 34.5(14) no 2_555 . 3_555 4_555
O1 S1 O2 S1 -55.8(15) no 2_555 . 3_555 2_555
O1 S1 O2 O2 -22(3) no 2_555 . 3_555 4_555
O1 S1 O2 O2 23(3) no 2_555 . 3_555 .
O1 S1 O2 O2 67(2) no 2_555 . 3_555 2_555
O2 S1 O1 Cu1 146.0(19) no 3_555 . 2_555 .
O2 S1 O1 S1 54.0(16) no 3_555 . 2_555 2_555
O2 S1 O1 S1 10.7(16) no 3_555 . 2_555 3_555
O2 S1 O1 S1 -40.2(17) no 3_555 . 2_555 4_555
O2 S1 O1 O1 153(2) no 3_555 . 2_555 3_555
O2 S1 O1 O1 104(2) no 3_555 . 2_555 4_555
O2 S1 O1 O1 64(3) no 3_555 . 2_555 .
O1 S1 O2 Cu2 143.7(9) no 2_555 . 4_555 .
O1 S1 O2 S1 42.6(6) no 2_555 . 4_555 4_555
O1 S1 O2 S1 -54.6(6) no 2_555 . 4_555 2_555
O1 S1 O2 S1 -2.0(6) no 2_555 . 4_555 3_555
O1 S1 O2 O2 70.8(18) no 2_555 . 4_555 .
O1 S1 O2 O2 112.7(13) no 2_555 . 4_555 2_555
O1 S1 O2 O2 164.6(13) no 2_555 . 4_555 3_555
O2 S1 O1 Cu1 137.2(15) no 4_555 . 2_555 .
O2 S1 O1 S1 45.2(5) no 4_555 . 2_555 2_555
O2 S1 O1 S1 1.9(6) no 4_555 . 2_555 3_555
O2 S1 O1 S1 -49.0(7) no 4_555 . 2_555 4_555
O2 S1 O1 O1 144.1(18) no 4_555 . 2_555 3_555
O2 S1 O1 O1 95.7(17) no 4_555 . 2_555 4_555
O2 S1 O1 O1 55(2) no 4_555 . 2_555 .
O1 S1 O3 S1 72.4(11) no 2_555 . . 2_555
O1 S1 O3 O4 27(2) no 2_555 . . 2_555
O3 S1 O1 Cu1 23(2) no . . 2_555 .
O3 S1 O1 S1 -69.2(11) no . . 2_555 2_555
O3 S1 O1 S1 -112.6(10) no . . 2_555 3_555
O3 S1 O1 S1 -163.5(10) no . . 2_555 4_555
O3 S1 O1 O1 30(2) no . . 2_555 3_555
O3 S1 O1 O1 -19(2) no . . 2_555 4_555
O3 S1 O1 O1 -59(2) no . . 2_555 .
O1 S1 O3 S1 -58.6(8) no 2_555 . 4_555 4_555
O1 S1 O3 O4 76.5(18) no 2_555 . 4_555 .
O3 S1 O1 Cu1 -104.2(16) no 4_555 . 2_555 .
O3 S1 O1 S1 163.9(8) no 4_555 . 2_555 2_555
O3 S1 O1 S1 120.5(7) no 4_555 . 2_555 3_555
O3 S1 O1 S1 69.6(9) no 4_555 . 2_555 4_555
O3 S1 O1 O1 -97.3(15) no 4_555 . 2_555 3_555
O3 S1 O1 O1 -145.7(15) no 4_555 . 2_555 4_555
O3 S1 O1 O1 173.9(19) no 4_555 . 2_555 .
O1 S1 O4 S1 -61.1(7) no 2_555 . . 4_555
O1 S1 O4 O3 -104.1(19) no 2_555 . . 4_555
O4 S1 O1 Cu1 -89.7(17) no . . 2_555 .
O4 S1 O1 S1 178.3(9) no . . 2_555 2_555
O4 S1 O1 S1 134.9(8) no . . 2_555 3_555
O4 S1 O1 S1 84.0(9) no . . 2_555 4_555
O4 S1 O1 O1 -82.9(16) no . . 2_555 3_555
O4 S1 O1 O1 -131.3(16) no . . 2_555 4_555
O4 S1 O1 O1 -172(2) no . . 2_555 .
O1 S1 O4 S1 73.0(9) no 2_555 . 2_555 2_555
O1 S1 O4 O3 -155.5(19) no 2_555 . 2_555 .
O4 S1 O1 Cu1 29.2(19) no 2_555 . 2_555 .
O4 S1 O1 S1 -62.7(9) no 2_555 . 2_555 2_555
O4 S1 O1 S1 -106.1(8) no 2_555 . 2_555 3_555
O4 S1 O1 S1 -157.0(8) no 2_555 . 2_555 4_555
O4 S1 O1 O1 36.1(18) no 2_555 . 2_555 3_555
O4 S1 O1 O1 -12.3(18) no 2_555 . 2_555 4_555
O4 S1 O1 O1 -53(2) no 2_555 . 2_555 .
O1 S1 O1 Cu1 -5.8(18) no 3_555 . 4_555 .
O1 S1 O1 S1 76(3) no 3_555 . 4_555 4_555
O1 S1 O1 S1 167(3) no 3_555 . 4_555 2_555
O1 S1 O1 S1 119(3) no 3_555 . 4_555 3_555
O1 S1 O1 O1 86(2) no 3_555 . 4_555 .
O1 S1 O1 O1 45.2(18) no 3_555 . 4_555 2_555
O1 S1 O1 O1 -0.0(17) no 3_555 . 4_555 3_555
O1 S1 O1 S1 -56(3) no 4_555 . 3_555 3_555
O1 S1 O1 S1 -102(3) no 4_555 . 3_555 4_555
O1 S1 O1 S1 -11(3) no 4_555 . 3_555 2_555
O1 S1 O1 O1 -0(2) no 4_555 . 3_555 4_555
O1 S1 O1 O1 -45(2) no 4_555 . 3_555 .
O1 S1 O1 O1 -90(3) no 4_555 . 3_555 2_555
O1 S1 O2 Cu2 -176.8(17) no 3_555 . . .
O1 S1 O2 S1 -64.8(18) no 3_555 . . 2_555
O1 S1 O2 S1 -17.7(19) no 3_555 . . 3_555
O1 S1 O2 S1 35.6(18) no 3_555 . . 4_555
O1 S1 O2 O2 149(2) no 3_555 . . 2_555
O1 S1 O2 O2 -158(2) no 3_555 . . 3_555
O1 S1 O2 O2 -112(2) no 3_555 . . 4_555
O2 S1 O1 S1 14.8(16) no . . 3_555 3_555
O2 S1 O1 S1 -30.8(15) no . . 3_555 4_555
O2 S1 O1 S1 59.8(15) no . . 3_555 2_555
O2 S1 O1 O1 71(3) no . . 3_555 4_555
O2 S1 O1 O1 26(3) no . . 3_555 .
O2 S1 O1 O1 -19(4) no . . 3_555 2_555
O1 S1 O2 Cu2 -148(3) no 3_555 . 2_555 .
O1 S1 O2 S1 -80(2) no 3_555 . 2_555 2_555
O1 S1 O2 S1 -36(2) no 3_555 . 2_555 3_555
O1 S1 O2 S1 11(2) no 3_555 . 2_555 4_555
O1 S1 O2 O2 -134(3) no 3_555 . 2_555 3_555
O1 S1 O2 O2 -91(2) no 3_555 . 2_555 4_555
O1 S1 O2 O2 -48(3) no 3_555 . 2_555 .
O2 S1 O1 S1 35(2) no 2_555 . 3_555 3_555
O2 S1 O1 S1 -10(2) no 2_555 . 3_555 4_555
O2 S1 O1 S1 81(2) no 2_555 . 3_555 2_555
O2 S1 O1 O1 92(4) no 2_555 . 3_555 4_555
O2 S1 O1 O1 47(4) no 2_555 . 3_555 .
O2 S1 O1 O1 1(4) no 2_555 . 3_555 2_555
O1 S1 O2 S1 17(4) no 3_555 . 3_555 3_555
O1 S1 O2 S1 61(4) no 3_555 . 3_555 4_555
O1 S1 O2 S1 -29(4) no 3_555 . 3_555 2_555
O1 S1 O2 O2 5(6) no 3_555 . 3_555 4_555
O1 S1 O2 O2 50(5) no 3_555 . 3_555 .
O1 S1 O2 O2 94(4) no 3_555 . 3_555 2_555
O2 S1 O1 S1 -17(4) no 3_555 . 3_555 3_555
O2 S1 O1 S1 -63(4) no 3_555 . 3_555 4_555
O2 S1 O1 S1 28(4) no 3_555 . 3_555 2_555
O2 S1 O1 O1 39(5) no 3_555 . 3_555 4_555
O2 S1 O1 O1 -5(6) no 3_555 . 3_555 .
O2 S1 O1 O1 -51(6) no 3_555 . 3_555 2_555
O1 S1 O2 Cu2 161.9(18) no 3_555 . 4_555 .
O1 S1 O2 S1 60.9(18) no 3_555 . 4_555 4_555
O1 S1 O2 S1 -36.3(18) no 3_555 . 4_555 2_555
O1 S1 O2 S1 16.3(19) no 3_555 . 4_555 3_555
O1 S1 O2 O2 89(2) no 3_555 . 4_555 .
O1 S1 O2 O2 131(2) no 3_555 . 4_555 2_555
O1 S1 O2 O2 -177(2) no 3_555 . 4_555 3_555
O2 S1 O1 S1 -14.2(16) no 4_555 . 3_555 3_555
O2 S1 O1 S1 -59.8(16) no 4_555 . 3_555 4_555
O2 S1 O1 S1 30.9(15) no 4_555 . 3_555 2_555
O2 S1 O1 O1 42(3) no 4_555 . 3_555 4_555
O2 S1 O1 O1 -3(3) no 4_555 . 3_555 .
O2 S1 O1 O1 -48(4) no 4_555 . 3_555 2_555
O1 S1 O3 S1 82.6(7) no 3_555 . . 2_555
O1 S1 O3 O4 37(2) no 3_555 . . 2_555
O3 S1 O1 S1 -120.2(9) no . . 3_555 3_555
O3 S1 O1 S1 -165.8(9) no . . 3_555 4_555
O3 S1 O1 S1 -75.1(9) no . . 3_555 2_555
O3 S1 O1 O1 -63.8(16) no . . 3_555 4_555
O3 S1 O1 O1 -108.6(19) no . . 3_555 .
O3 S1 O1 O1 -154(2) no . . 3_555 2_555
O1 S1 O3 S1 -79.0(7) no 3_555 . 4_555 4_555
O1 S1 O3 O4 56.1(17) no 3_555 . 4_555 .
O3 S1 O1 S1 118.6(8) no 4_555 . 3_555 3_555
O3 S1 O1 S1 73.0(8) no 4_555 . 3_555 4_555
O3 S1 O1 S1 163.6(9) no 4_555 . 3_555 2_555
O3 S1 O1 O1 175.0(16) no 4_555 . 3_555 4_555
O3 S1 O1 O1 130(2) no 4_555 . 3_555 .
O3 S1 O1 O1 85(2) no 4_555 . 3_555 2_555
O1 S1 O4 S1 -81.4(8) no 3_555 . . 4_555
O1 S1 O4 O3 -124.3(19) no 3_555 . . 4_555
O4 S1 O1 S1 130.9(9) no . . 3_555 3_555
O4 S1 O1 S1 85.3(9) no . . 3_555 4_555
O4 S1 O1 S1 175.9(9) no . . 3_555 2_555
O4 S1 O1 O1 -172.8(17) no . . 3_555 4_555
O4 S1 O1 O1 142(2) no . . 3_555 .
O4 S1 O1 O1 97(2) no . . 3_555 2_555
O1 S1 O4 S1 84.9(6) no 3_555 . 2_555 2_555
O1 S1 O4 O3 -143.6(18) no 3_555 . 2_555 .
O4 S1 O1 S1 -112.0(8) no 2_555 . 3_555 3_555
O4 S1 O1 S1 -157.6(8) no 2_555 . 3_555 4_555
O4 S1 O1 S1 -66.9(8) no 2_555 . 3_555 2_555
O4 S1 O1 O1 -55.6(16) no 2_555 . 3_555 4_555
O4 S1 O1 O1 -100(2) no 2_555 . 3_555 .
O4 S1 O1 O1 -146(2) no 2_555 . 3_555 2_555
O1 S1 O2 Cu2 -151.7(10) no 4_555 . . .
O1 S1 O2 S1 -39.6(8) no 4_555 . . 2_555
O1 S1 O2 S1 7.4(10) no 4_555 . . 3_555
O1 S1 O2 S1 60.7(9) no 4_555 . . 4_555
O1 S1 O2 O2 173.9(17) no 4_555 . . 2_555
O1 S1 O2 O2 -132.4(12) no 4_555 . . 3_555
O1 S1 O2 O2 -87.2(12) no 4_555 . . 4_555
O2 S1 O1 Cu1 -131(2) no . . 4_555 .
O2 S1 O1 S1 -49.6(9) no . . 4_555 4_555
O2 S1 O1 S1 42.2(9) no . . 4_555 2_555
O2 S1 O1 S1 -6.6(9) no . . 4_555 3_555
O2 S1 O1 O1 -39(2) no . . 4_555 .
O2 S1 O1 O1 -80.1(19) no . . 4_555 2_555
O2 S1 O1 O1 -125(2) no . . 4_555 3_555
O1 S1 O2 Cu2 -109(3) no 4_555 . 2_555 .
O1 S1 O2 S1 -40.4(11) no 4_555 . 2_555 2_555
O1 S1 O2 S1 2.9(12) no 4_555 . 2_555 3_555
O1 S1 O2 S1 50.0(12) no 4_555 . 2_555 4_555
O1 S1 O2 O2 -95(2) no 4_555 . 2_555 3_555
O1 S1 O2 O2 -51(2) no 4_555 . 2_555 4_555
O1 S1 O2 O2 -9(2) no 4_555 . 2_555 .
O2 S1 O1 Cu1 -128(2) no 2_555 . 4_555 .
O2 S1 O1 S1 -46.0(12) no 2_555 . 4_555 4_555
O2 S1 O1 S1 45.8(13) no 2_555 . 4_555 2_555
O2 S1 O1 S1 -3.0(13) no 2_555 . 4_555 3_555
O2 S1 O1 O1 -36(2) no 2_555 . 4_555 .
O2 S1 O1 O1 -77(2) no 2_555 . 4_555 2_555
O2 S1 O1 O1 -122(3) no 2_555 . 4_555 3_555
O1 S1 O2 S1 38.5(15) no 4_555 . 3_555 3_555
O1 S1 O2 S1 82.7(14) no 4_555 . 3_555 4_555
O1 S1 O2 S1 -7.5(14) no 4_555 . 3_555 2_555
O1 S1 O2 O2 27(3) no 4_555 . 3_555 4_555
O1 S1 O2 O2 71(2) no 4_555 . 3_555 .
O1 S1 O2 O2 115.2(19) no 4_555 . 3_555 2_555
O2 S1 O1 Cu1 -165.2(19) no 3_555 . 4_555 .
O2 S1 O1 S1 -83.7(14) no 3_555 . 4_555 4_555
O2 S1 O1 S1 8.1(16) no 3_555 . 4_555 2_555
O2 S1 O1 S1 -40.7(14) no 3_555 . 4_555 3_555
O2 S1 O1 O1 -73.3(19) no 3_555 . 4_555 .
O2 S1 O1 O1 -114.2(17) no 3_555 . 4_555 2_555
O2 S1 O1 O1 -159(2) no 3_555 . 4_555 3_555
O1 S1 O2 Cu2 178.8(9) no 4_555 . 4_555 .
O1 S1 O2 S1 77.7(7) no 4_555 . 4_555 4_555
O1 S1 O2 S1 -19.5(8) no 4_555 . 4_555 2_555
O1 S1 O2 S1 33.2(8) no 4_555 . 4_555 3_555
O1 S1 O2 O2 105.9(16) no 4_555 . 4_555 .
O1 S1 O2 O2 147.8(12) no 4_555 . 4_555 2_555
O1 S1 O2 O2 -160.3(13) no 4_555 . 4_555 3_555
O2 S1 O1 Cu1 -155(2) no 4_555 . 4_555 .
O2 S1 O1 S1 -73.2(6) no 4_555 . 4_555 4_555
O2 S1 O1 S1 18.6(8) no 4_555 . 4_555 2_555
O2 S1 O1 S1 -30.3(7) no 4_555 . 4_555 3_555
O2 S1 O1 O1 -62.8(17) no 4_555 . 4_555 .
O2 S1 O1 O1 -103.8(15) no 4_555 . 4_555 2_555
O2 S1 O1 O1 -149(2) no 4_555 . 4_555 3_555
O1 S1 O3 S1 63.3(8) no 4_555 . . 2_555
O1 S1 O3 O4 18(2) no 4_555 . . 2_555
O3 S1 O1 Cu1 113(2) no . . 4_555 .
O3 S1 O1 S1 -165.6(8) no . . 4_555 4_555
O3 S1 O1 S1 -73.8(9) no . . 4_555 2_555
O3 S1 O1 S1 -122.6(7) no . . 4_555 3_555
O3 S1 O1 O1 -155.2(16) no . . 4_555 .
O3 S1 O1 O1 163.9(16) no . . 4_555 2_555
O3 S1 O1 O1 119(2) no . . 4_555 3_555
O1 S1 O3 S1 -76.9(11) no 4_555 . 4_555 4_555
O1 S1 O3 O4 58.2(19) no 4_555 . 4_555 .
O3 S1 O1 Cu1 -12(3) no 4_555 . 4_555 .
O3 S1 O1 S1 70.0(10) no 4_555 . 4_555 4_555
O3 S1 O1 S1 161.8(10) no 4_555 . 4_555 2_555
O3 S1 O1 S1 113.0(10) no 4_555 . 4_555 3_555
O3 S1 O1 O1 80(2) no 4_555 . 4_555 .
O3 S1 O1 O1 39(2) no 4_555 . 4_555 2_555
O3 S1 O1 O1 -6(3) no 4_555 . 4_555 3_555
O1 S1 O4 S1 -84.2(9) no 4_555 . . 4_555
O1 S1 O4 O3 -127.2(19) no 4_555 . . 4_555
O4 S1 O1 Cu1 2(3) no . . 4_555 .
O4 S1 O1 S1 83.4(10) no . . 4_555 4_555
O4 S1 O1 S1 175.2(10) no . . 4_555 2_555
O4 S1 O1 S1 126.4(10) no . . 4_555 3_555
O4 S1 O1 O1 93.8(19) no . . 4_555 .
O4 S1 O1 O1 52.9(19) no . . 4_555 2_555
O4 S1 O1 O1 8(2) no . . 4_555 3_555
O1 S1 O4 S1 66.9(9) no 4_555 . 2_555 2_555
O1 S1 O4 O3 -162(2) no 4_555 . 2_555 .
O4 S1 O1 Cu1 117(2) no 2_555 . 4_555 .
O4 S1 O1 S1 -161.4(8) no 2_555 . 4_555 4_555
O4 S1 O1 S1 -69.5(7) no 2_555 . 4_555 2_555
O4 S1 O1 S1 -118.4(7) no 2_555 . 4_555 3_555
O4 S1 O1 O1 -150.9(18) no 2_555 . 4_555 .
O4 S1 O1 O1 168.1(17) no 2_555 . 4_555 2_555
O4 S1 O1 O1 123(2) no 2_555 . 4_555 3_555
O2 S1 O2 S1 -32.9(16) no . . 3_555 3_555
O2 S1 O2 S1 11.4(17) no . . 3_555 4_555
O2 S1 O2 S1 -78.9(16) no . . 3_555 2_555
O2 S1 O2 O2 -44.7(15) no . . 3_555 4_555
O2 S1 O2 O2 -0.0(11) no . . 3_555 .
O2 S1 O2 O2 43.8(14) no . . 3_555 2_555
O2 S1 O2 Cu2 -19.3(15) no 3_555 . . .
O2 S1 O2 S1 92.7(18) no 3_555 . . 2_555
O2 S1 O2 S1 140(2) no 3_555 . . 3_555
O2 S1 O2 S1 -166.9(19) no 3_555 . . 4_555
O2 S1 O2 O2 -53.8(16) no 3_555 . . 2_555
O2 S1 O2 O2 0.0(13) no 3_555 . . 3_555
O2 S1 O2 O2 45.1(15) no 3_555 . . 4_555
O2 S1 O2 Cu2 72.9(15) no . . 4_555 .
O2 S1 O2 S1 -28.2(17) no . . 4_555 4_555
O2 S1 O2 S1 -125(2) no . . 4_555 2_555
O2 S1 O2 S1 -72.8(18) no . . 4_555 3_555
O2 S1 O2 O2 -0.0(9) no . . 4_555 .
O2 S1 O2 O2 41.8(11) no . . 4_555 2_555
O2 S1 O2 O2 93.7(18) no . . 4_555 3_555
O2 S1 O2 Cu2 -64(2) no 4_555 . . .
O2 S1 O2 S1 47.6(18) no 4_555 . . 2_555
O2 S1 O2 S1 94.7(19) no 4_555 . . 3_555
O2 S1 O2 S1 148(2) no 4_555 . . 4_555
O2 S1 O2 O2 -99(2) no 4_555 . . 2_555
O2 S1 O2 O2 -45.1(18) no 4_555 . . 3_555
O2 S1 O2 O2 -0.0(16) no 4_555 . . 4_555
O2 S1 O3 S1 -65.3(6) no . . . 2_555
O2 S1 O3 O4 -110.5(18) no . . . 2_555
O3 S1 O2 Cu2 -44.1(16) no . . . .
O3 S1 O2 S1 68.0(9) no . . . 2_555
O3 S1 O2 S1 115.1(9) no . . . 3_555
O3 S1 O2 S1 168.4(9) no . . . 4_555
O3 S1 O2 O2 -78.5(18) no . . . 2_555
O3 S1 O2 O2 -24.7(12) no . . . 3_555
O3 S1 O2 O2 20.4(11) no . . . 4_555
O2 S1 O3 S1 57.4(5) no . . 4_555 4_555
O2 S1 O3 O4 -167.4(16) no . . 4_555 .
O3 S1 O2 Cu2 78.8(14) no 4_555 . . .
O3 S1 O2 S1 -169.1(8) no 4_555 . . 2_555
O3 S1 O2 S1 -122.0(8) no 4_555 . . 3_555
O3 S1 O2 S1 -68.8(8) no 4_555 . . 4_555
O3 S1 O2 O2 44.4(17) no 4_555 . . 2_555
O3 S1 O2 O2 98.2(11) no 4_555 . . 3_555
O3 S1 O2 O2 143.3(9) no 4_555 . . 4_555
O2 S1 O4 S1 56.3(6) no . . . 4_555
O2 S1 O4 O3 13(2) no . . . 4_555
O4 S1 O2 Cu2 75.4(16) no . . . .
O4 S1 O2 S1 -172.5(9) no . . . 2_555
O4 S1 O2 S1 -125.4(9) no . . . 3_555
O4 S1 O2 S1 -72.2(9) no . . . 4_555
O4 S1 O2 O2 41.0(19) no . . . 2_555
O4 S1 O2 O2 94.8(12) no . . . 3_555
O4 S1 O2 O2 139.9(10) no . . . 4_555
O2 S1 O4 S1 -56.9(6) no . . 2_555 2_555
O2 S1 O4 O3 74.6(18) no . . 2_555 .
O4 S1 O2 Cu2 -58.0(15) no 2_555 . . .
O4 S1 O2 S1 54.0(8) no 2_555 . . 2_555
O4 S1 O2 S1 101.1(8) no 2_555 . . 3_555
O4 S1 O2 S1 154.4(8) no 2_555 . . 4_555
O4 S1 O2 O2 -92.5(18) no 2_555 . . 2_555
O4 S1 O2 O2 -38.7(12) no 2_555 . . 3_555
O4 S1 O2 O2 6.5(10) no 2_555 . . 4_555
O2 S1 O2 S1 -77(2) no 2_555 . 3_555 3_555
O2 S1 O2 S1 -32(2) no 2_555 . 3_555 4_555
O2 S1 O2 S1 -123(2) no 2_555 . 3_555 2_555
O2 S1 O2 O2 -89(3) no 2_555 . 3_555 4_555
O2 S1 O2 O2 -44(2) no 2_555 . 3_555 .
O2 S1 O2 O2 0.0(18) no 2_555 . 3_555 2_555
O2 S1 O2 Cu2 -14.0(14) no 3_555 . 2_555 .
O2 S1 O2 S1 55(2) no 3_555 . 2_555 2_555
O2 S1 O2 S1 98(2) no 3_555 . 2_555 3_555
O2 S1 O2 S1 145(2) no 3_555 . 2_555 4_555
O2 S1 O2 O2 0.0(10) no 3_555 . 2_555 3_555
O2 S1 O2 O2 43.8(13) no 3_555 . 2_555 4_555
O2 S1 O2 O2 86.5(19) no 3_555 . 2_555 .
O2 S1 O2 Cu2 31.0(14) no 2_555 . 4_555 .
O2 S1 O2 S1 -70.1(16) no 2_555 . 4_555 4_555
O2 S1 O2 S1 -167.3(18) no 2_555 . 4_555 2_555
O2 S1 O2 S1 -114.6(16) no 2_555 . 4_555 3_555
O2 S1 O2 O2 -41.8(14) no 2_555 . 4_555 .
O2 S1 O2 O2 -0.0(12) no 2_555 . 4_555 2_555
O2 S1 O2 O2 51.9(14) no 2_555 . 4_555 3_555
O2 S1 O2 Cu2 -58(2) no 4_555 . 2_555 .
O2 S1 O2 S1 11.0(16) no 4_555 . 2_555 2_555
O2 S1 O2 S1 54.3(15) no 4_555 . 2_555 3_555
O2 S1 O2 S1 101.4(17) no 4_555 . 2_555 4_555
O2 S1 O2 O2 -43.8(13) no 4_555 . 2_555 3_555
O2 S1 O2 O2 -0.0(11) no 4_555 . 2_555 4_555
O2 S1 O2 O2 42.7(14) no 4_555 . 2_555 .
O2 S1 O3 S1 -85.3(8) no 2_555 . . 2_555
O2 S1 O3 O4 -130.5(19) no 2_555 . . 2_555
O3 S1 O2 Cu2 7(3) no . . 2_555 .
O3 S1 O2 S1 75.7(9) no . . 2_555 2_555
O3 S1 O2 S1 119.0(9) no . . 2_555 3_555
O3 S1 O2 S1 166.1(9) no . . 2_555 4_555
O3 S1 O2 O2 21.0(19) no . . 2_555 3_555
O3 S1 O2 O2 64.7(13) no . . 2_555 4_555
O3 S1 O2 O2 107.4(11) no . . 2_555 .
O2 S1 O3 S1 71.2(7) no 2_555 . 4_555 4_555
O2 S1 O3 O4 -153.6(18) no 2_555 . 4_555 .
O3 S1 O2 Cu2 124(3) no 4_555 . 2_555 .
O3 S1 O2 S1 -166.9(8) no 4_555 . 2_555 2_555
O3 S1 O2 S1 -123.6(7) no 4_555 . 2_555 3_555
O3 S1 O2 S1 -76.5(8) no 4_555 . 2_555 4_555
O3 S1 O2 O2 138.4(18) no 4_555 . 2_555 3_555
O3 S1 O2 O2 -177.9(12) no 4_555 . 2_555 4_555
O3 S1 O2 O2 -135.2(11) no 4_555 . 2_555 .
O2 S1 O4 S1 69.1(7) no 2_555 . . 4_555
O2 S1 O4 O3 26.1(19) no 2_555 . . 4_555
O4 S1 O2 Cu2 118(3) no . . 2_555 .
O4 S1 O2 S1 -173.4(9) no . . 2_555 2_555
O4 S1 O2 S1 -130.1(8) no . . 2_555 3_555
O4 S1 O2 S1 -83.1(9) no . . 2_555 4_555
O4 S1 O2 O2 131.8(17) no . . 2_555 3_555
O4 S1 O2 O2 175.6(11) no . . 2_555 4_555
O4 S1 O2 O2 -141.7(11) no . . 2_555 .
O2 S1 O4 S1 -78.3(9) no 2_555 . 2_555 2_555
O2 S1 O4 O3 53.2(19) no 2_555 . 2_555 .
O4 S1 O2 Cu2 -4(3) no 2_555 . 2_555 .
O4 S1 O2 S1 64.5(9) no 2_555 . 2_555 2_555
O4 S1 O2 S1 107.8(8) no 2_555 . 2_555 3_555
O4 S1 O2 S1 154.8(9) no 2_555 . 2_555 4_555
O4 S1 O2 O2 10(2) no 2_555 . 2_555 3_555
O4 S1 O2 O2 53.5(14) no 2_555 . 2_555 4_555
O4 S1 O2 O2 96.2(12) no 2_555 . 2_555 .
O2 S1 O2 Cu2 -21(2) no 3_555 . 4_555 .
O2 S1 O2 S1 -122(2) no 3_555 . 4_555 4_555
O2 S1 O2 S1 141(3) no 3_555 . 4_555 2_555
O2 S1 O2 S1 -167(2) no 3_555 . 4_555 3_555
O2 S1 O2 O2 -94(3) no 3_555 . 4_555 .
O2 S1 O2 O2 -52(2) no 3_555 . 4_555 2_555
O2 S1 O2 O2 0(2) no 3_555 . 4_555 3_555
O2 S1 O2 S1 12(2) no 4_555 . 3_555 3_555
O2 S1 O2 S1 56(2) no 4_555 . 3_555 4_555
O2 S1 O2 S1 -34(2) no 4_555 . 3_555 2_555
O2 S1 O2 O2 0.0(10) no 4_555 . 3_555 4_555
O2 S1 O2 O2 44.7(14) no 4_555 . 3_555 .
O2 S1 O2 O2 89(2) no 4_555 . 3_555 2_555
O2 S1 O3 S1 -77.1(6) no 3_555 . . 2_555
O2 S1 O3 O4 -122.4(19) no 3_555 . . 2_555
O3 S1 O2 S1 123.7(8) no . . 3_555 3_555
O3 S1 O2 S1 168.0(9) no . . 3_555 4_555
O3 S1 O2 S1 77.7(8) no . . 3_555 2_555
O3 S1 O2 O2 112(2) no . . 3_555 4_555
O3 S1 O2 O2 156.6(13) no . . 3_555 .
O3 S1 O2 O2 -159.6(10) no . . 3_555 2_555
O2 S1 O3 S1 86.5(6) no 3_555 . 4_555 4_555
O2 S1 O3 O4 -138.4(17) no 3_555 . 4_555 .
O3 S1 O2 S1 -118.2(8) no 4_555 . 3_555 3_555
O3 S1 O2 S1 -74.0(9) no 4_555 . 3_555 4_555
O3 S1 O2 S1 -164.2(9) no 4_555 . 3_555 2_555
O3 S1 O2 O2 -130(2) no 4_555 . 3_555 4_555
O3 S1 O2 O2 -85.3(12) no 4_555 . 3_555 .
O3 S1 O2 O2 -41.5(10) no 4_555 . 3_555 2_555
O2 S1 O4 S1 87.1(8) no 3_555 . . 4_555
O2 S1 O4 O3 44(2) no 3_555 . . 4_555
O4 S1 O2 S1 -128.6(10) no . . 3_555 3_555
O4 S1 O2 S1 -84.4(10) no . . 3_555 4_555
O4 S1 O2 S1 -174.6(10) no . . 3_555 2_555
O4 S1 O2 O2 -140.4(19) no . . 3_555 4_555
O4 S1 O2 O2 -95.7(12) no . . 3_555 .
O4 S1 O2 O2 -51.9(11) no . . 3_555 2_555
O2 S1 O4 S1 -74.5(6) no 3_555 . 2_555 2_555
O2 S1 O4 O3 57.0(18) no 3_555 . 2_555 .
O4 S1 O2 S1 112.2(7) no 2_555 . 3_555 3_555
O4 S1 O2 S1 156.5(8) no 2_555 . 3_555 4_555
O4 S1 O2 S1 66.2(7) no 2_555 . 3_555 2_555
O4 S1 O2 O2 100(2) no 2_555 . 3_555 4_555
O4 S1 O2 O2 145.1(12) no 2_555 . 3_555 .
O4 S1 O2 O2 -171.1(10) no 2_555 . 3_555 2_555
O2 S1 O3 S1 -58.5(6) no 4_555 . . 2_555
O2 S1 O3 O4 -103.7(18) no 4_555 . . 2_555
O3 S1 O2 Cu2 -88.0(12) no . . 4_555 .
O3 S1 O2 S1 171.0(8) no . . 4_555 4_555
O3 S1 O2 S1 73.8(8) no . . 4_555 2_555
O3 S1 O2 S1 126.4(8) no . . 4_555 3_555
O3 S1 O2 O2 -160.8(16) no . . 4_555 .
O3 S1 O2 O2 -119.0(10) no . . 4_555 2_555
O3 S1 O2 O2 -67.1(10) no . . 4_555 3_555
O2 S1 O3 S1 70.1(7) no 4_555 . 4_555 4_555
O2 S1 O3 O4 -154.8(16) no 4_555 . 4_555 .
O3 S1 O2 Cu2 33.3(14) no 4_555 . 4_555 .
O3 S1 O2 S1 -67.8(9) no 4_555 . 4_555 4_555
O3 S1 O2 S1 -165.0(9) no 4_555 . 4_555 2_555
O3 S1 O2 S1 -112.4(8) no 4_555 . 4_555 3_555
O3 S1 O2 O2 -39.6(18) no 4_555 . 4_555 .
O3 S1 O2 O2 2.3(12) no 4_555 . 4_555 2_555
O3 S1 O2 O2 54.2(11) no 4_555 . 4_555 3_555
O2 S1 O4 S1 71.7(9) no 4_555 . . 4_555
O2 S1 O4 O3 29(2) no 4_555 . . 4_555
O4 S1 O2 Cu2 25.7(16) no . . 4_555 .
O4 S1 O2 S1 -75.4(11) no . . 4_555 4_555
O4 S1 O2 S1 -172.6(11) no . . 4_555 2_555
O4 S1 O2 S1 -119.9(11) no . . 4_555 3_555
O4 S1 O2 O2 -47.2(19) no . . 4_555 .
O4 S1 O2 O2 -5.3(14) no . . 4_555 2_555
O4 S1 O2 O2 46.6(13) no . . 4_555 3_555
O2 S1 O4 S1 -54.6(6) no 4_555 . 2_555 2_555
O2 S1 O4 O3 76.9(18) no 4_555 . 2_555 .
O4 S1 O2 Cu2 -101.2(11) no 2_555 . 4_555 .
O4 S1 O2 S1 157.7(7) no 2_555 . 4_555 4_555
O4 S1 O2 S1 60.5(8) no 2_555 . 4_555 2_555
O4 S1 O2 S1 113.1(7) no 2_555 . 4_555 3_555
O4 S1 O2 O2 -174.1(15) no 2_555 . 4_555 .
O4 S1 O2 O2 -132.2(10) no 2_555 . 4_555 2_555
O4 S1 O2 O2 -80.3(10) no 2_555 . 4_555 3_555
O3 S1 O3 S1 173.1(7) no . . 4_555 4_555
O3 S1 O3 O4 -51.8(19) no . . 4_555 .
O3 S1 O3 S1 -173.0(7) no 4_555 . . 2_555
O3 S1 O3 O4 141.8(16) no 4_555 . . 2_555
O3 S1 O4 S1 176.2(7) no . . . 4_555
O3 S1 O4 O3 133.2(17) no . . . 4_555
O4 S1 O3 S1 174.8(7) no . . . 2_555
O4 S1 O3 O4 129.6(17) no . . . 2_555
O3 S1 O4 S1 -175.7(8) no 4_555 . 2_555 2_555
O3 S1 O4 O3 -44(2) no 4_555 . 2_555 .
O4 S1 O3 S1 -176.1(8) no 2_555 . 4_555 4_555
O4 S1 O3 O4 -41(2) no 2_555 . 4_555 .
O4 S1 O4 S1 173.4(7) no . . 2_555 2_555
O4 S1 O4 O3 -55(2) no . . 2_555 .
O4 S1 O4 S1 -172.0(7) no 2_555 . . 4_555
O4 S1 O4 O3 145.0(16) no 2_555 . . 4_555
Cu1 O1 O1 Cu1 0.0 no . . 2_555 .
Cu1 O1 O1 S1 149.3(9) no . . 2_555 2_555
Cu1 O1 O1 S1 -177.0(9) no . . 2_555 3_555
Cu1 O1 O1 S1 175.9(15) no . . 2_555 4_555
Cu1 O1 O1 S1 143.7(10) no . . 2_555 .
Cu1 O1 O1 O1 83.5(6) no . . 2_555 3_555
Cu1 O1 O1 O1 83.5(6) no . . 2_555 4_555
Cu1 O1 O1 Cu1 0.0 no . . 3_555 .
Cu1 O1 O1 S1 -175.0(16) no . . 3_555 3_555
Cu1 O1 O1 S1 -156.5(11) no . . 3_555 4_555
Cu1 O1 O1 S1 175.0(16) no . . 3_555 .
Cu1 O1 O1 S1 156.5(11) no . . 3_555 2_555
Cu1 O1 O1 O1 90.0(7) no . . 3_555 4_555
Cu1 O1 O1 O1 -90.0(7) no . . 3_555 2_555
Cu1 O1 O1 Cu1 0.0 no . . 4_555 .
Cu1 O1 O1 S1 -143.7(10) no . . 4_555 4_555
Cu1 O1 O1 S1 -149.3(9) no . . 4_555 .
Cu1 O1 O1 S1 177.0(9) no . . 4_555 2_555
Cu1 O1 O1 S1 -175.9(15) no . . 4_555 3_555
Cu1 O1 O1 O1 -83.5(6) no . . 4_555 2_555
Cu1 O1 O1 O1 -83.5(6) no . . 4_555 3_555
S1 O1 O1 Cu1 -143.7(10) no . . 2_555 .
S1 O1 O1 S1 5.7(14) no . . 2_555 2_555
S1 O1 O1 S1 39.3(11) no . . 2_555 3_555
S1 O1 O1 S1 32.3(6) no . . 2_555 4_555
S1 O1 O1 S1 -0.0(2) no . . 2_555 .
S1 O1 O1 O1 -60.1(9) no . . 2_555 3_555
S1 O1 O1 O1 -60.1(10) no . . 2_555 4_555
S1 O1 O1 Cu1 -175.0(17) no . . 3_555 .
S1 O1 O1 S1 10(2) no . . 3_555 3_555
S1 O1 O1 S1 28.6(11) no . . 3_555 4_555
S1 O1 O1 S1 0.0(5) no . . 3_555 .
S1 O1 O1 S1 -18.5(14) no . . 3_555 2_555
S1 O1 O1 O1 -85.0(15) no . . 3_555 4_555
S1 O1 O1 O1 95.0(15) no . . 3_555 2_555
S1 O1 O1 Cu1 149.3(10) no . . 4_555 .
S1 O1 O1 S1 5.7(14) no . . 4_555 4_555
S1 O1 O1 S1 0.0(4) no . . 4_555 .
S1 O1 O1 S1 -33.7(5) no . . 4_555 2_555
S1 O1 O1 S1 -26.6(19) no . . 4_555 3_555
S1 O1 O1 O1 65.8(11) no . . 4_555 2_555
S1 O1 O1 O1 65.8(10) no . . 4_555 3_555
S1 O1 O1 Cu1 -149.3(10) no 2_555 . 2_555 .
S1 O1 O1 S1 0.0(4) no 2_555 . 2_555 2_555
S1 O1 O1 S1 33.7(5) no 2_555 . 2_555 3_555
S1 O1 O1 S1 26.6(19) no 2_555 . 2_555 4_555
S1 O1 O1 S1 -5.7(14) no 2_555 . 2_555 .
S1 O1 O1 O1 -65.8(11) no 2_555 . 2_555 3_555
S1 O1 O1 O1 -65.8(10) no 2_555 . 2_555 4_555
S1 O1 O1 Cu1 -156.5(11) no 2_555 . 3_555 .
S1 O1 O1 S1 28.6(9) no 2_555 . 3_555 3_555
S1 O1 O1 S1 47.1(4) no 2_555 . 3_555 4_555
S1 O1 O1 S1 18.5(13) no 2_555 . 3_555 .
S1 O1 O1 S1 -0.00(15) no 2_555 . 3_555 2_555
S1 O1 O1 O1 -66.5(8) no 2_555 . 3_555 4_555
S1 O1 O1 O1 113.5(9) no 2_555 . 3_555 2_555
S1 O1 O1 Cu1 -177.0(9) no 2_555 . 4_555 .
S1 O1 O1 S1 39.3(12) no 2_555 . 4_555 4_555
S1 O1 O1 S1 33.7(4) no 2_555 . 4_555 .
S1 O1 O1 S1 -0.0(3) no 2_555 . 4_555 2_555
S1 O1 O1 S1 7.1(17) no 2_555 . 4_555 3_555
S1 O1 O1 O1 99.4(9) no 2_555 . 4_555 2_555
S1 O1 O1 O1 99.4(10) no 2_555 . 4_555 3_555
S1 O1 O1 Cu1 177.0(9) no 3_555 . 2_555 .
S1 O1 O1 S1 -33.7(4) no 3_555 . 2_555 2_555
S1 O1 O1 S1 0.0(3) no 3_555 . 2_555 3_555
S1 O1 O1 S1 -7.1(17) no 3_555 . 2_555 4_555
S1 O1 O1 S1 -39.3(12) no 3_555 . 2_555 .
S1 O1 O1 O1 -99.4(9) no 3_555 . 2_555 3_555
S1 O1 O1 O1 -99.4(10) no 3_555 . 2_555 4_555
S1 O1 O1 Cu1 175.0(17) no 3_555 . 3_555 .
S1 O1 O1 S1 0.0(5) no 3_555 . 3_555 3_555
S1 O1 O1 S1 18.5(14) no 3_555 . 3_555 4_555
S1 O1 O1 S1 -10(2) no 3_555 . 3_555 .
S1 O1 O1 S1 -28.6(11) no 3_555 . 3_555 2_555
S1 O1 O1 O1 -95.0(15) no 3_555 . 3_555 4_555
S1 O1 O1 O1 85.0(15) no 3_555 . 3_555 2_555
S1 O1 O1 Cu1 175.9(16) no 3_555 . 4_555 .
S1 O1 O1 S1 32.3(7) no 3_555 . 4_555 4_555
S1 O1 O1 S1 26.6(19) no 3_555 . 4_555 .
S1 O1 O1 S1 -7.1(17) no 3_555 . 4_555 2_555
S1 O1 O1 S1 -0.0(4) no 3_555 . 4_555 3_555
S1 O1 O1 O1 92.4(15) no 3_555 . 4_555 2_555
S1 O1 O1 O1 92.4(15) no 3_555 . 4_555 3_555
S1 O1 O1 Cu1 -175.9(16) no 4_555 . 2_555 .
S1 O1 O1 S1 -26.6(19) no 4_555 . 2_555 2_555
S1 O1 O1 S1 7.1(17) no 4_555 . 2_555 3_555
S1 O1 O1 S1 -0.0(4) no 4_555 . 2_555 4_555
S1 O1 O1 S1 -32.3(7) no 4_555 . 2_555 .
S1 O1 O1 O1 -92.4(15) no 4_555 . 2_555 3_555
S1 O1 O1 O1 -92.4(15) no 4_555 . 2_555 4_555
S1 O1 O1 Cu1 156.5(11) no 4_555 . 3_555 .
S1 O1 O1 S1 -18.5(13) no 4_555 . 3_555 3_555
S1 O1 O1 S1 -0.00(15) no 4_555 . 3_555 4_555
S1 O1 O1 S1 -28.6(9) no 4_555 . 3_555 .
S1 O1 O1 S1 -47.1(4) no 4_555 . 3_555 2_555
S1 O1 O1 O1 -113.5(9) no 4_555 . 3_555 4_555
S1 O1 O1 O1 66.5(8) no 4_555 . 3_555 2_555
S1 O1 O1 Cu1 143.7(10) no 4_555 . 4_555 .
S1 O1 O1 S1 0.0(2) no 4_555 . 4_555 4_555
S1 O1 O1 S1 -5.7(14) no 4_555 . 4_555 .
S1 O1 O1 S1 -39.3(11) no 4_555 . 4_555 2_555
S1 O1 O1 S1 -32.3(6) no 4_555 . 4_555 3_555
S1 O1 O1 O1 60.1(9) no 4_555 . 4_555 2_555
S1 O1 O1 O1 60.1(10) no 4_555 . 4_555 3_555
O1 O1 O1 Cu1 90.0(10) no 2_555 . 3_555 .
O1 O1 O1 S1 -85.0(16) no 2_555 . 3_555 3_555
O1 O1 O1 S1 -66.5(11) no 2_555 . 3_555 4_555
O1 O1 O1 S1 -95.0(16) no 2_555 . 3_555 .
O1 O1 O1 S1 -113.5(12) no 2_555 . 3_555 2_555
O1 O1 O1 O1 180.0(13) no 2_555 . 3_555 4_555
O1 O1 O1 O1 0.0(8) no 2_555 . 3_555 2_555
O1 O1 O1 Cu1 -83.5(8) no 3_555 . 2_555 .
O1 O1 O1 S1 65.8(11) no 3_555 . 2_555 2_555
O1 O1 O1 S1 99.4(10) no 3_555 . 2_555 3_555
O1 O1 O1 S1 92.4(15) no 3_555 . 2_555 4_555
O1 O1 O1 S1 60.1(10) no 3_555 . 2_555 .
O1 O1 O1 O1 0.0(5) no 3_555 . 2_555 3_555
O1 O1 O1 O1 0.0(9) no 3_555 . 2_555 4_555
O1 O1 O1 Cu1 83.5(8) no 2_555 . 4_555 .
O1 O1 O1 S1 -60.1(10) no 2_555 . 4_555 4_555
O1 O1 O1 S1 -65.8(11) no 2_555 . 4_555 .
O1 O1 O1 S1 -99.4(10) no 2_555 . 4_555 2_555
O1 O1 O1 S1 -92.4(15) no 2_555 . 4_555 3_555
O1 O1 O1 O1 0.0(5) no 2_555 . 4_555 2_555
O1 O1 O1 O1 0.0(9) no 2_555 . 4_555 3_555
O1 O1 O1 Cu1 -83.5(8) no 4_555 . 2_555 .
O1 O1 O1 S1 65.8(11) no 4_555 . 2_555 2_555
O1 O1 O1 S1 99.4(11) no 4_555 . 2_555 3_555
O1 O1 O1 S1 92.4(15) no 4_555 . 2_555 4_555
O1 O1 O1 S1 60.1(11) no 4_555 . 2_555 .
O1 O1 O1 O1 0.0(9) no 4_555 . 2_555 3_555
O1 O1 O1 O1 0.0(5) no 4_555 . 2_555 4_555
O1 O1 O1 Cu1 83.5(8) no 3_555 . 4_555 .
O1 O1 O1 S1 -60.1(11) no 3_555 . 4_555 4_555
O1 O1 O1 S1 -65.8(11) no 3_555 . 4_555 .
O1 O1 O1 S1 -99.4(11) no 3_555 . 4_555 2_555
O1 O1 O1 S1 -92.4(15) no 3_555 . 4_555 3_555
O1 O1 O1 O1 0.0(9) no 3_555 . 4_555 2_555
O1 O1 O1 O1 0.0(5) no 3_555 . 4_555 3_555
O1 O1 O1 Cu1 -90.0(10) no 4_555 . 3_555 .
O1 O1 O1 S1 95.0(16) no 4_555 . 3_555 3_555
O1 O1 O1 S1 113.5(12) no 4_555 . 3_555 4_555
O1 O1 O1 S1 85.0(16) no 4_555 . 3_555 .
O1 O1 O1 S1 66.5(11) no 4_555 . 3_555 2_555
O1 O1 O1 O1 0.0(8) no 4_555 . 3_555 4_555
O1 O1 O1 O1 180.0(13) no 4_555 . 3_555 2_555
Cu2 O2 O2 Cu2 -0.0 no . . 2_555 .
Cu2 O2 O2 S1 -140.5(6) no . . 2_555 2_555
Cu2 O2 O2 S1 -166.3(14) no . . 2_555 3_555
Cu2 O2 O2 S1 174.4(6) no . . 2_555 4_555
Cu2 O2 O2 S1 -156.5(7) no . . 2_555 .
Cu2 O2 O2 O2 -83.2(6) no . . 2_555 3_555
Cu2 O2 O2 O2 -83.2(6) no . . 2_555 4_555
Cu2 O2 O2 Cu2 0.0 no . . 3_555 .
Cu2 O2 O2 S1 -166.4(9) no . . 3_555 3_555
Cu2 O2 O2 S1 159.8(8) no . . 3_555 4_555
Cu2 O2 O2 S1 166.4(9) no . . 3_555 .
Cu2 O2 O2 S1 -159.8(8) no . . 3_555 2_555
Cu2 O2 O2 O2 -90.0(6) no . . 3_555 4_555
Cu2 O2 O2 O2 90.0(6) no . . 3_555 2_555
Cu2 O2 O2 Cu2 -0.0 no . . 4_555 .
Cu2 O2 O2 S1 156.5(7) no . . 4_555 4_555
Cu2 O2 O2 S1 140.5(6) no . . 4_555 .
Cu2 O2 O2 S1 166.3(14) no . . 4_555 2_555
Cu2 O2 O2 S1 -174.4(6) no . . 4_555 3_555
Cu2 O2 O2 O2 83.2(6) no . . 4_555 2_555
Cu2 O2 O2 O2 83.2(6) no . . 4_555 3_555
S1 O2 O2 Cu2 156.5(8) no . . 2_555 .
S1 O2 O2 S1 16.0(10) no . . 2_555 2_555
S1 O2 O2 S1 -9.8(18) no . . 2_555 3_555
S1 O2 O2 S1 -29.1(8) no . . 2_555 4_555
S1 O2 O2 S1 0.0(5) no . . 2_555 .
S1 O2 O2 O2 73.3(9) no . . 2_555 3_555
S1 O2 O2 O2 73.3(10) no . . 2_555 4_555
S1 O2 O2 Cu2 -166.4(10) no . . 3_555 .
S1 O2 O2 S1 27.2(12) no . . 3_555 3_555
S1 O2 O2 S1 -6.6(10) no . . 3_555 4_555
S1 O2 O2 S1 0.0(4) no . . 3_555 .
S1 O2 O2 S1 33.8(5) no . . 3_555 2_555
S1 O2 O2 O2 103.6(10) no . . 3_555 4_555
S1 O2 O2 O2 -76.4(10) no . . 3_555 2_555
S1 O2 O2 Cu2 -140.5(6) no . . 4_555 .
S1 O2 O2 S1 16.0(9) no . . 4_555 4_555
S1 O2 O2 S1 0.00(14) no . . 4_555 .
S1 O2 O2 S1 25.8(8) no . . 4_555 2_555
S1 O2 O2 S1 45.1(3) no . . 4_555 3_555
S1 O2 O2 O2 -57.3(6) no . . 4_555 2_555
S1 O2 O2 O2 -57.3(6) no . . 4_555 3_555
S1 O2 O2 Cu2 140.5(6) no 2_555 . 2_555 .
S1 O2 O2 S1 0.00(14) no 2_555 . 2_555 2_555
S1 O2 O2 S1 -25.8(8) no 2_555 . 2_555 3_555
S1 O2 O2 S1 -45.1(3) no 2_555 . 2_555 4_555
S1 O2 O2 S1 -16.0(9) no 2_555 . 2_555 .
S1 O2 O2 O2 57.3(6) no 2_555 . 2_555 3_555
S1 O2 O2 O2 57.3(6) no 2_555 . 2_555 4_555
S1 O2 O2 Cu2 159.8(8) no 2_555 . 3_555 .
S1 O2 O2 S1 -6.6(9) no 2_555 . 3_555 3_555
S1 O2 O2 S1 -40.4(7) no 2_555 . 3_555 4_555
S1 O2 O2 S1 -33.8(4) no 2_555 . 3_555 .
S1 O2 O2 S1 0.0(3) no 2_555 . 3_555 2_555
S1 O2 O2 O2 69.8(8) no 2_555 . 3_555 4_555
S1 O2 O2 O2 -110.2(8) no 2_555 . 3_555 2_555
S1 O2 O2 Cu2 -166.3(14) no 2_555 . 4_555 .
S1 O2 O2 S1 -9.8(18) no 2_555 . 4_555 4_555
S1 O2 O2 S1 -25.8(10) no 2_555 . 4_555 .
S1 O2 O2 S1 0.0(5) no 2_555 . 4_555 2_555
S1 O2 O2 S1 19.3(12) no 2_555 . 4_555 3_555
S1 O2 O2 O2 -83.1(14) no 2_555 . 4_555 2_555
S1 O2 O2 O2 -83.1(13) no 2_555 . 4_555 3_555
S1 O2 O2 Cu2 166.3(14) no 3_555 . 2_555 .
S1 O2 O2 S1 25.8(10) no 3_555 . 2_555 2_555
S1 O2 O2 S1 -0.0(5) no 3_555 . 2_555 3_555
S1 O2 O2 S1 -19.3(12) no 3_555 . 2_555 4_555
S1 O2 O2 S1 9.8(18) no 3_555 . 2_555 .
S1 O2 O2 O2 83.1(14) no 3_555 . 2_555 3_555
S1 O2 O2 O2 83.1(13) no 3_555 . 2_555 4_555
S1 O2 O2 Cu2 166.4(10) no 3_555 . 3_555 .
S1 O2 O2 S1 0.0(4) no 3_555 . 3_555 3_555
S1 O2 O2 S1 -33.8(5) no 3_555 . 3_555 4_555
S1 O2 O2 S1 -27.2(12) no 3_555 . 3_555 .
S1 O2 O2 S1 6.6(10) no 3_555 . 3_555 2_555
S1 O2 O2 O2 76.4(10) no 3_555 . 3_555 4_555
S1 O2 O2 O2 -103.6(10) no 3_555 . 3_555 2_555
S1 O2 O2 Cu2 174.4(6) no 3_555 . 4_555 .
S1 O2 O2 S1 -29.1(7) no 3_555 . 4_555 4_555
S1 O2 O2 S1 -45.1(3) no 3_555 . 4_555 .
S1 O2 O2 S1 -19.3(11) no 3_555 . 4_555 2_555
S1 O2 O2 S1 -0.00(17) no 3_555 . 4_555 3_555
S1 O2 O2 O2 -102.4(7) no 3_555 . 4_555 2_555
S1 O2 O2 O2 -102.4(7) no 3_555 . 4_555 3_555
S1 O2 O2 Cu2 -174.4(6) no 4_555 . 2_555 .
S1 O2 O2 S1 45.1(3) no 4_555 . 2_555 2_555
S1 O2 O2 S1 19.3(11) no 4_555 . 2_555 3_555
S1 O2 O2 S1 -0.00(17) no 4_555 . 2_555 4_555
S1 O2 O2 S1 29.1(7) no 4_555 . 2_555 .
S1 O2 O2 O2 102.4(7) no 4_555 . 2_555 3_555
S1 O2 O2 O2 102.4(7) no 4_555 . 2_555 4_555
S1 O2 O2 Cu2 -159.8(8) no 4_555 . 3_555 .
S1 O2 O2 S1 33.8(4) no 4_555 . 3_555 3_555
S1 O2 O2 S1 0.0(3) no 4_555 . 3_555 4_555
S1 O2 O2 S1 6.6(9) no 4_555 . 3_555 .
S1 O2 O2 S1 40.4(7) no 4_555 . 3_555 2_555
S1 O2 O2 O2 110.2(8) no 4_555 . 3_555 4_555
S1 O2 O2 O2 -69.8(8) no 4_555 . 3_555 2_555
S1 O2 O2 Cu2 -156.5(8) no 4_555 . 4_555 .
S1 O2 O2 S1 0.0(5) no 4_555 . 4_555 4_555
S1 O2 O2 S1 -16.0(10) no 4_555 . 4_555 .
S1 O2 O2 S1 9.8(18) no 4_555 . 4_555 2_555
S1 O2 O2 S1 29.1(8) no 4_555 . 4_555 3_555
S1 O2 O2 O2 -73.3(9) no 4_555 . 4_555 2_555
S1 O2 O2 O2 -73.3(10) no 4_555 . 4_555 3_555
O2 O2 O2 Cu2 -90.0(9) no 2_555 . 3_555 .
O2 O2 O2 S1 103.6(12) no 2_555 . 3_555 3_555
O2 O2 O2 S1 69.8(10) no 2_555 . 3_555 4_555
O2 O2 O2 S1 76.4(11) no 2_555 . 3_555 .
O2 O2 O2 S1 110.2(11) no 2_555 . 3_555 2_555
O2 O2 O2 O2 180.0(13) no 2_555 . 3_555 4_555
O2 O2 O2 O2 0.0(7) no 2_555 . 3_555 2_555
O2 O2 O2 Cu2 83.2(8) no 3_555 . 2_555 .
O2 O2 O2 S1 -57.3(8) no 3_555 . 2_555 2_555
O2 O2 O2 S1 -83.1(14) no 3_555 . 2_555 3_555
O2 O2 O2 S1 -102.4(8) no 3_555 . 2_555 4_555
O2 O2 O2 S1 -73.3(9) no 3_555 . 2_555 .
O2 O2 O2 O2 0.0(5) no 3_555 . 2_555 3_555
O2 O2 O2 O2 0.0(9) no 3_555 . 2_555 4_555
O2 O2 O2 Cu2 -83.2(8) no 2_555 . 4_555 .
O2 O2 O2 S1 73.3(9) no 2_555 . 4_555 4_555
O2 O2 O2 S1 57.3(8) no 2_555 . 4_555 .
O2 O2 O2 S1 83.1(14) no 2_555 . 4_555 2_555
O2 O2 O2 S1 102.4(8) no 2_555 . 4_555 3_555
O2 O2 O2 O2 0.0(5) no 2_555 . 4_555 2_555
O2 O2 O2 O2 0.0(9) no 2_555 . 4_555 3_555
O2 O2 O2 Cu2 83.2(8) no 4_555 . 2_555 .
O2 O2 O2 S1 -57.3(8) no 4_555 . 2_555 2_555
O2 O2 O2 S1 -83.1(14) no 4_555 . 2_555 3_555
O2 O2 O2 S1 -102.4(8) no 4_555 . 2_555 4_555
O2 O2 O2 S1 -73.3(10) no 4_555 . 2_555 .
O2 O2 O2 O2 0.0(9) no 4_555 . 2_555 3_555
O2 O2 O2 O2 0.0(5) no 4_555 . 2_555 4_555
O2 O2 O2 Cu2 -83.2(8) no 3_555 . 4_555 .
O2 O2 O2 S1 73.3(10) no 3_555 . 4_555 4_555
O2 O2 O2 S1 57.3(8) no 3_555 . 4_555 .
O2 O2 O2 S1 83.1(14) no 3_555 . 4_555 2_555
O2 O2 O2 S1 102.4(8) no 3_555 . 4_555 3_555
O2 O2 O2 O2 0.0(9) no 3_555 . 4_555 2_555
O2 O2 O2 O2 0.0(5) no 3_555 . 4_555 3_555
O2 O2 O2 Cu2 90.0(9) no 4_555 . 3_555 .
O2 O2 O2 S1 -76.4(11) no 4_555 . 3_555 3_555
O2 O2 O2 S1 -110.2(11) no 4_555 . 3_555 4_555
O2 O2 O2 S1 -103.6(12) no 4_555 . 3_555 .
O2 O2 O2 S1 -69.8(10) no 4_555 . 3_555 2_555
O2 O2 O2 O2 0.0(7) no 4_555 . 3_555 4_555
O2 O2 O2 O2 180.0(13) no 4_555 . 3_555 2_555
S1 O3 O4 S1 20.6(9) no . . 2_555 2_555
S1 O3 O4 S1 0.00(18) no . . 2_555 .
S1 O3 O4 S1 0.0(2) no 2_555 . 2_555 2_555
S1 O3 O4 S1 -20.6(9) no 2_555 . 2_555 .
Cu1 N1 C1 N2 -179.0(2) no . . . .
Cu1 N1 C3 C2 179.0(2) no . . . .
Cu1 N1 C3 C4 0.4(6) no . . . .
C1 N1 C3 C2 0.5(4) no . . . .
C1 N1 C3 C4 -178.1(4) no . . . .
C3 N1 C1 N2 -0.4(4) no . . . .
C1 N2 C2 C3 0.3(4) no . . . .
C1 N2 C2 C7 179.4(4) no . . . .
C2 N2 C1 N1 0.0(4) no . . . .
C1 N2 C8 C9 17.6(6) no . . . .
C8 N2 C1 N1 177.2(3) no . . . .
C2 N2 C8 C9 -165.7(3) no . . . .
C8 N2 C2 C3 -177.0(3) no . . . .
C8 N2 C2 C7 2.1(6) no . . . .
Cu2 N3 C19 N4 163.8(2) no . . . .
Cu2 N3 C21 C20 -161.5(2) no . . . .
Cu2 N3 C21 C22 16.7(6) no . . . .
C19 N3 C21 C20 0.8(4) no . . . .
C19 N3 C21 C22 178.9(4) no . . . .
C21 N3 C19 N4 -0.6(5) no . . . .
C18 N4 C19 N3 -177.2(4) no . . . .
C19 N4 C18 C11 24.2(7) no . . . .
C18 N4 C20 C21 177.7(4) no . . . .
C18 N4 C20 C25 1.2(8) no . . . .
C20 N4 C18 C11 -152.7(4) no . . . .
C19 N4 C20 C21 0.3(5) no . . . .
C19 N4 C20 C25 -176.2(4) no . . . .
C20 N4 C19 N3 0.2(5) no . . . .
N2 C2 C3 N1 -0.5(4) no . . . .
N2 C2 C3 C4 178.3(3) no . . . .
N2 C2 C7 C6 -178.2(3) no . . . .
C3 C2 C7 C6 0.7(6) no . . . .
C7 C2 C3 N1 -179.7(3) no . . . .
C7 C2 C3 C4 -0.9(6) no . . . .
N1 C3 C4 C5 178.8(3) no . . . .
C2 C3 C4 C5 0.4(5) no . . . .
C3 C4 C5 C6 0.3(6) no . . . .
C4 C5 C6 C7 -0.5(7) no . . . .
C5 C6 C7 C2 -0.1(6) no . . . .
N2 C8 C9 C10 83.5(4) no . . . .
N2 C8 C9 C14 -98.7(4) no . . . .
C8 C9 C10 C11 173.2(3) no . . . .
C8 C9 C10 C15 -7.5(5) no . . . .
C8 C9 C14 C13 -174.6(3) no . . . .
C8 C9 C14 C17 4.6(6) no . . . .
C10 C9 C14 C13 3.2(6) no . . . .
C10 C9 C14 C17 -177.6(3) no . . . .
C14 C9 C10 C11 -4.6(6) no . . . .
C14 C9 C10 C15 174.7(3) no . . . .
C9 C10 C11 C12 2.4(6) no . . . .
C9 C10 C11 C18 -177.8(3) no . . . .
C15 C10 C11 C12 -176.8(4) no . . . .
C15 C10 C11 C18 3.0(6) no . . . .
C10 C11 C12 C13 1.0(7) no . . . .
C10 C11 C12 C16 -178.4(4) no . . . .
C10 C11 C18 N4 -111.1(5) no . . . .
C12 C11 C18 N4 68.7(6) no . . . .
C18 C11 C12 C13 -178.8(4) no . . . .
C18 C11 C12 C16 1.8(7) no . . . .
C11 C12 C13 C14 -2.4(8) no . . . .
C16 C12 C13 C14 177.0(5) no . . . .
C12 C13 C14 C9 0.3(7) no . . . .
C12 C13 C14 C17 -178.9(4) no . . . .
N4 C20 C21 N3 -0.7(4) no . . . .
N4 C20 C21 C22 -179.1(3) no . . . .
N4 C20 C25 C24 177.2(4) no . . . .
C21 C20 C25 C24 1.2(7) no . . . .
C25 C20 C21 N3 176.3(4) no . . . .
C25 C20 C21 C22 -2.1(6) no . . . .
N3 C21 C22 C23 -176.0(4) no . . . .
C20 C21 C22 C23 1.9(6) no . . . .
C21 C22 C23 C24 -0.9(7) no . . . .
C22 C23 C24 C25 0.0(8) no . . . .
C23 C24 C25 C20 -0.2(8) 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
Cu1 C1 2.966(4) no . 2_555
Cu1 C1 2.966(4) no . 3_555
Cu1 C1 2.966(4) no . 4_555
Cu1 C3 3.106(3) no . 2_555
Cu1 C3 3.106(3) no . 3_555
Cu1 C3 3.106(3) no . 4_555
Cu2 C19 2.913(4) no . 2_555
Cu2 C19 2.913(4) no . 3_555
Cu2 C19 2.913(4) no . 4_555
Cu2 C21 3.107(4) no . 2_555
Cu2 C21 3.107(4) no . 3_555
Cu2 C21 3.107(4) no . 4_555
S1 O3 2.209(11) no . 2_555
S1 O3 2.218(12) no . 3_555
S1 O4 2.302(11) no . 3_555
S1 O4 2.220(12) no . 4_555
S1 C1 3.585(6) no . 2_555
S1 C19 3.527(5) no . 2_555
O1 C1 3.409(19) no . .
O1 C1 3.523(9) no . 2_555
O1 C1 3.12(2) no . 3_555
O1 C1 2.987(10) no . 4_555
O2 C19 3.014(15) no . .
O2 C19 3.455(8) no . 2_555
O2 C19 3.397(15) no . 3_555
O2 C19 2.948(8) no . 4_555
O3 N3 3.581(13) no . 3_555
O3 C1 3.183(13) no . 2_555
O3 C19 3.300(12) no . 2_555
O3 C19 3.189(12) no . 3_555
O4 C1 3.077(13) no . .
O4 C1 3.465(13) no . 2_555
O4 C19 3.255(13) no . 2_555
N1 C1 3.351(5) no . 4_555
N1 C3 3.370(5) no . 2_555
N1 C4 3.491(5) no . 2_555
N1 C7 3.588(5) no . .
N2 C4 3.544(5) no . .
N2 C10 3.283(6) no . .
N2 C14 3.396(6) no . .
N2 C15 3.328(7) no . .
N3 C19 3.243(5) no . 4_555
N3 C21 3.506(5) no . 2_555
N3 C25 3.573(6) no . .
N4 C10 3.485(6) no . .
N4 C12 3.079(7) no . .
N4 C16 3.142(9) no . .
N4 C22 3.532(6) no . .
C1 C4 3.543(6) no . .
C1 C7 3.569(6) no . .
C1 C9 2.957(6) no . .
C1 C10 3.596(6) no . .
C1 C14 3.592(6) no . .
C2 C5 2.716(6) no . .
C3 C6 2.753(6) no . .
C4 C7 2.841(6) no . .
C7 C8 3.149(6) no . .
C8 C15 2.895(7) no . .
C8 C17 2.941(7) no . .
C9 C12 2.785(6) no . .
C10 C13 2.760(7) no . .
C11 C14 2.789(7) no . .
C11 C19 2.881(6) no . .
C12 C19 3.303(7) no . .
C15 C18 2.965(8) no . .
C16 C18 2.934(10) no . .
C16 C19 3.516(9) no . .
C18 C25 3.189(7) no . .
C19 C22 3.530(6) no . .
C19 C25 3.566(6) no . .
C20 C23 2.724(7) no . .
C21 C24 2.738(7) no . .
C22 C25 2.821(6) no . .
Br2 O5A 3.43(4) no . .
Br2 O5A 3.43(4) no . 14_665
Br2 O5B 3.17(4) no . .
Br2 O5B 3.17(4) no . 3_655
Br2 O5B 3.17(4) no . 14_665
Br2 O5B 3.17(4) no . 16_545
O5A Br2 3.43(4) no . .
O5A C15 3.545(19) no . .
O5A C15 3.545(19) no . 3_655
O5A C18 3.320(13) no . .
O5A C18 3.320(13) no . 3_655
O5B Br2 3.17(4) no . .
O5B C6 3.49(4) no . 10_565
O5B C11 3.51(4) no . .
O5B C18 3.34(4) no . .
O5B C18 3.28(4) no . 3_655
C5 C14 3.587(7) no . 12_645
C6 O5B 3.49(4) no . 12_645
C6 C14 3.565(7) no . 12_645
C11 O5B 3.51(4) no . .
C14 C5 3.587(7) no . 10_565
C14 C6 3.565(7) no . 10_565
C15 O5A 3.545(19) no . .
C16 C16 3.349(8) no . 14_665
C18 O5A 3.320(13) no . .
C18 O5B 3.34(4) no . .
C18 O5B 3.28(4) no . 3_655
Cu1 H1 3.0998 no . .
Cu1 H1 3.0998 no . 2_555
Cu1 H1 3.0998 no . 3_555
Cu1 H1 3.0998 no . 4_555
Cu1 H4 3.3638 no . .
Cu1 H4 3.3638 no . 2_555
Cu1 H4 3.3638 no . 3_555
Cu1 H4 3.3638 no . 4_555
Cu2 H19 3.0328 no . .
Cu2 H19 3.0328 no . 2_555
Cu2 H19 3.0328 no . 3_555
Cu2 H19 3.0328 no . 4_555
Cu2 H22 3.4167 no . .
Cu2 H22 3.4167 no . 2_555
Cu2 H22 3.4167 no . 3_555
Cu2 H22 3.4167 no . 4_555
S1 H1 3.1474 no . .
S1 H1 2.9277 no . 2_555
S1 H1 3.5252 no . 3_555
S1 H19 3.2141 no . .
S1 H19 2.7722 no . 2_555
S1 H19 3.2541 no . 3_555
O1 H1 3.0216 no . .
O1 H1 3.0795 no . 2_555
O1 H1 2.6183 no . 3_555
O1 H1 2.5500 no . 4_555
O2 H19 2.5353 no . .
O2 H19 3.0010 no . 2_555
O2 H19 2.8889 no . 3_555
O2 H19 2.4015 no . 4_555
O3 H1 2.2986 no . 2_555
O3 H1 3.3989 no . 3_555
O3 H15A 3.5214 no . 3_555
O3 H19 2.4282 no . 2_555
O3 H19 2.5944 no . 3_555
O4 H1 2.1910 no . .
O4 H1 3.0460 no . 2_555
O4 H15A 3.2896 no . 2_555
O4 H19 2.8082 no . .
O4 H19 2.5869 no . 2_555
N1 H1 3.3059 no . 4_555
N1 H4 2.8118 no . .
N1 H4 3.0716 no . 2_555
N2 H7 2.8025 no . .
N2 H15C 2.6632 no . .
N2 H17C 3.0996 no . .
N3 H16B 3.4887 no . .
N3 H16B 3.3562 no . 4_555
N3 H19 3.2618 no . 4_555
N3 H22 2.7965 no . .
N3 H22 3.1613 no . 2_555
N4 H15A 3.4776 no . .
N4 H16A 3.1573 no . .
N4 H16B 2.7365 no . .
N4 H25 2.8105 no . .
C1 H8A 3.0504 no . .
C1 H8B 3.2116 no . .
C1 H15C 3.3243 no . .
C1 H17C 3.2090 no . .
C2 H1 3.1004 no . .
C2 H4 3.2629 no . .
C2 H6 3.1874 no . .
C2 H8A 2.8573 no . .
C2 H8B 2.6980 no . .
C2 H15C 3.3340 no . .
C3 H1 3.0685 no . .
C3 H4 2.9500 no . 2_555
C3 H5 3.2022 no . .
C3 H7 3.2794 no . .
C4 H4 2.8680 no . 2_555
C4 H6 3.2527 no . .
C5 H7 3.2596 no . .
C6 H4 3.2701 no . .
C7 H5 3.2380 no . .
C7 H8A 3.2826 no . .
C7 H8B 2.9552 no . .
C8 H1 2.8061 no . .
C8 H7 2.9617 no . .
C8 H15A 3.5629 no . .
C8 H15B 3.5072 no . .
C8 H15C 2.3846 no . .
C8 H17A 3.0314 no . .
C8 H17C 2.7449 no . .
C9 H1 2.7347 no . .
C9 H13 3.2193 no . .
C9 H15A 3.1183 no . .
C9 H15B 3.1292 no . .
C9 H15C 2.5364 no . .
C9 H17A 2.8716 no . .
C9 H17B 3.2953 no . .
C9 H17C 2.7054 no . .
C10 H1 3.3077 no . .
C10 H8A 3.2631 no . .
C10 H8B 2.6191 no . .
C10 H18A 2.5775 no . .
C10 H18B 3.1864 no . .
C10 H19 3.1798 no . .
C11 H13 3.2168 no . .
C11 H15A 2.7770 no . .
C11 H15B 2.7738 no . .
C11 H15C 3.3082 no . .
C11 H16A 2.7341 no . .
C11 H16B 2.8621 no . .
C11 H16C 3.3072 no . .
C11 H19 2.6644 no . .
C12 H18A 3.2805 no . .
C12 H18B 2.6841 no . .
C12 H19 3.0804 no . .
C13 H16A 3.1485 no . .
C13 H16B 3.0343 no . .
C13 H16C 2.5145 no . .
C13 H17A 3.0110 no . .
C13 H17B 2.5299 no . .
C13 H17C 3.1739 no . .
C14 H1 3.1436 no . .
C14 H8A 2.5472 no . .
C14 H8B 3.1964 no . .
C15 H8B 2.6046 no . .
C15 H17B 3.3061 no . 4_555
C15 H18A 2.4845 no . .
C16 H13 2.5965 no . .
C16 H18B 2.7513 no . .
C17 H1 3.5476 no . .
C17 H8A 2.5090 no . .
C17 H13 2.6090 no . .
C17 H15A 3.3938 no . 2_555
C18 H15A 2.9200 no . .
C18 H15B 2.8773 no . .
C18 H16A 2.7556 no . .
C18 H16B 2.9991 no . .
C18 H19 2.7730 no . .
C18 H25 3.0157 no . .
C19 H15A 3.5727 no . .
C19 H16B 2.9207 no . .
C19 H18A 2.9966 no . .
C19 H18B 3.2216 no . .
C20 H16B 3.2586 no . .
C20 H16B 3.5576 no . 4_555
C20 H18A 2.9679 no . .
C20 H18B 2.6841 no . .
C20 H19 3.0940 no . .
C20 H22 3.2493 no . .
C20 H24 3.1891 no . .
C21 H16B 3.1049 no . 4_555
C21 H19 3.0678 no . .
C21 H22 2.8757 no . 2_555
C21 H23 3.1969 no . .
C21 H25 3.2766 no . .
C22 H16B 3.3463 no . 4_555
C22 H22 2.7984 no . 2_555
C22 H24 3.2266 no . .
C23 H22 3.4660 no . 2_555
C23 H25 3.2557 no . .
C24 H22 3.2416 no . .
C25 H18A 3.4884 no . .
C25 H18B 2.9243 no . .
C25 H23 3.2385 no . .
H1 H8A 3.3167 no . .
H1 H8B 3.5686 no . .
H1 H15C 3.5412 no . .
H1 H17C 2.9957 no . .
H4 H4 2.7485 no . 2_555
H4 H4 2.7485 no . 4_555
H4 H5 2.3053 no . .
H5 H6 2.3083 no . .
H6 H7 2.3094 no . .
H7 H8A 3.0047 no . .
H7 H8B 2.5676 no . .
H8A H15C 3.3153 no . .
H8A H17A 2.3720 no . .
H8A H17B 3.4671 no . .
H8A H17C 2.3079 no . .
H8B H15A 3.3963 no . .
H8B H15B 3.0192 no . .
H8B H15C 1.9662 no . .
H13 H15A 3.3151 no . 2_555
H13 H16A 3.3377 no . .
H13 H16B 3.1380 no . .
H13 H16C 2.2797 no . .
H13 H17A 3.1213 no . .
H13 H17B 2.3046 no . .
H13 H17C 3.3700 no . .
H15A H17B 2.7602 no . 4_555
H15A H17C 3.3633 no . 4_555
H15A H18A 2.3948 no . .
H15A H19 3.1987 no . .
H15B H17B 3.3632 no . 4_555
H15B H18A 2.2093 no . .
H15B H18B 3.4352 no . .
H15C H17B 3.2811 no . 4_555
H15C H17C 3.5869 no . 4_555
H15C H18A 3.4373 no . .
H16A H18B 2.2670 no . .
H16B H18B 2.9539 no . .
H16B H19 3.1538 no . .
H16B H22 3.5364 no . 2_555
H18A H19 3.2006 no . .
H18A H25 3.2332 no . .
H18B H19 3.5887 no . .
H18B H25 2.5363 no . .
H22 H22 2.8492 no . 2_555
H22 H22 2.8492 no . 4_555
H22 H23 2.2984 no . .
H23 H24 2.2957 no . .
H24 H25 2.3095 no . .
Br1 H7 2.9387 no . .
Br1 H7 2.9387 no . 3_655
Br1 H7 2.9387 no . 10_565
Br1 H7 2.9387 no . 12_645
Br1 H8B 2.8679 no . .
Br1 H8B 2.8679 no . 3_655
Br1 H8B 2.8679 no . 10_565
Br1 H8B 2.8679 no . 12_645
Br1 H15C 3.5940 no . .
Br1 H15C 3.5940 no . 3_655
Br1 H15C 3.5940 no . 10_565
Br1 H15C 3.5940 no . 12_645
Br2 H18B 3.0467 no . .
Br2 H18B 3.0467 no . 3_655
Br2 H18B 3.0467 no . 14_665
Br2 H18B 3.0467 no . 16_545
Br2 H25 2.7713 no . .
Br2 H25 2.7713 no . 3_655
Br2 H25 2.7713 no . 14_665
Br2 H25 2.7713 no . 16_545
O5A H6 3.0979 no . 10_565
O5A H6 3.0979 no . 12_645
O5A H15B 2.7214 no . .
O5A H15B 2.7214 no . 3_655
O5A H18A 2.9158 no . .
O5A H18A 2.9158 no . 3_655
O5A H18B 3.0578 no . .
O5A H18B 3.0578 no . 3_655
O5B H6 2.6127 no . 10_565
O5B H15B 3.2451 no . .
O5B H15B 2.7649 no . 3_655
O5B H18A 3.1702 no . .
O5B H18A 2.7184 no . 3_655
O5B H18B 2.9092 no . .
O5B H18B 3.0345 no . 3_655
O5B H24 3.0712 no . 14_665
O5B H25 3.3165 no . 14_665
N2 H17A 3.4683 no . 9_665
C2 H17A 3.5914 no . 9_665
C2 H17B 3.4601 no . 9_665
C3 H17A 3.5373 no . 12_645
C4 H17A 3.1970 no . 12_645
C4 H23 3.5695 no . 8_554
C5 H17A 3.1777 no . 12_645
C5 H23 3.3806 no . 7_554
C5 H23 3.2541 no . 8_554
C6 H17A 3.5250 no . 12_645
C6 H24 3.3006 no . 7_554
C7 H15B 3.4496 no . 10_565
C7 H17B 3.3668 no . 9_665
C9 H6 3.3746 no . 10_565
C10 H6 3.4352 no . 10_565
C11 H6 3.5251 no . 10_565
C13 H5 3.2520 no . 10_565
C13 H23 3.4792 no . 15_655
C14 H5 3.5412 no . 10_565
C14 H6 3.5008 no . 10_565
C15 H7 3.4033 no . 12_645
C16 H16A 2.8896 no . 14_665
C16 H16B 3.4877 no . 14_665
C16 H16C 3.1490 no . 14_665
C17 H8A 3.1951 no . 9_665
C17 H17A 3.5402 no . 9_665
C17 H17C 3.1260 no . 9_665
C23 H5 3.4118 no . 7_555
C23 H5 3.2584 no . 8_555
C23 H13 3.2228 no . 15_645
C23 H16C 3.2189 no . 15_645
C24 H5 3.5610 no . 7_555
C24 H6 3.4895 no . 7_555
C24 H13 3.3121 no . 15_645
C24 H16C 3.3150 no . 15_645
C25 H25 3.2322 no . 16_545
H4 H17A 3.4878 no . 12_645
H4 H23 3.1670 no . 8_554
H5 C13 3.2520 no . 12_645
H5 C14 3.5412 no . 12_645
H5 C23 3.4118 no . 7_554
H5 C23 3.2584 no . 8_554
H5 C24 3.5610 no . 7_554
H5 H13 3.2088 no . 12_645
H5 H17A 3.4564 no . 12_645
H5 H22 3.2716 no . 8_554
H5 H23 3.3529 no . 7_554
H5 H23 2.4976 no . 8_554
H5 H24 3.5993 no . 7_554
H6 O5A 3.0979 no . 10_565
H6 O5B 2.6127 no . 12_645
H6 C9 3.3746 no . 12_645
H6 C10 3.4352 no . 12_645
H6 C11 3.5251 no . 12_645
H6 C14 3.5008 no . 12_645
H6 C24 3.4895 no . 7_554
H6 H15B 3.3987 no . 10_565
H6 H24 2.9722 no . 7_554
H7 Br1 2.9387 no . .
H7 C15 3.4033 no . 10_565
H7 H8B 3.3590 no . 12_645
H7 H15B 2.8412 no . 10_565
H7 H15C 3.1385 no . 10_565
H7 H17B 3.3800 no . 9_665
H8A C17 3.1951 no . 9_665
H8A H17A 3.1689 no . 9_665
H8A H17B 3.1411 no . 9_665
H8A H17C 2.7532 no . 9_665
H8B Br1 2.8679 no . .
H8B H7 3.3590 no . 10_565
H13 C23 3.2228 no . 15_655
H13 C24 3.3121 no . 15_655
H13 H5 3.2088 no . 10_565
H13 H23 2.7829 no . 15_655
H13 H24 2.9476 no . 15_655
H15B O5A 2.7214 no . .
H15B O5B 3.2451 no . .
H15B O5B 2.7649 no . 3_655
H15B C7 3.4496 no . 12_645
H15B H6 3.3987 no . 12_645
H15B H7 2.8412 no . 12_645
H15B H24 3.4983 no . 16_545
H15C Br1 3.5940 no . .
H15C H7 3.1385 no . 12_645
H16A C16 2.8896 no . 14_665
H16A H16A 2.2329 no . 14_665
H16A H16B 3.0697 no . 14_665
H16A H16C 2.9467 no . 14_665
H16B C16 3.4877 no . 14_665
H16B H16A 3.0697 no . 14_665
H16B H16C 3.0883 no . 14_665
H16C C16 3.1490 no . 14_665
H16C C23 3.2189 no . 15_655
H16C C24 3.3150 no . 15_655
H16C H16A 2.9467 no . 14_665
H16C H16B 3.0883 no . 14_665
H16C H16C 2.8806 no . 14_665
H16C H23 3.3079 no . 15_655
H16C H24 3.4595 no . 15_655
H17A N2 3.4683 no . 9_665
H17A C2 3.5914 no . 9_665
H17A C3 3.5373 no . 10_565
H17A C4 3.1970 no . 10_565
H17A C5 3.1777 no . 10_565
H17A C6 3.5250 no . 10_565
H17A C17 3.5402 no . 9_665
H17A H4 3.4878 no . 10_565
H17A H5 3.4564 no . 10_565
H17A H8A 3.1689 no . 9_665
H17A H17A 3.5524 no . 9_665
H17A H17C 2.7204 no . 9_665
H17B C2 3.4601 no . 9_665
H17B C7 3.3668 no . 9_665
H17B H7 3.3800 no . 9_665
H17B H8A 3.1411 no . 9_665
H17C C17 3.1260 no . 9_665
H17C H8A 2.7532 no . 9_665
H17C H17A 2.7204 no . 9_665
H17C H17C 2.6639 no . 9_665
H18A O5A 2.9158 no . .
H18A O5B 3.1702 no . .
H18A O5B 2.7184 no . 3_655
H18A H24 2.8807 no . 16_545
H18A H25 3.5302 no . 16_545
H18B Br2 3.0467 no . .
H18B O5A 3.0578 no . .
H18B O5B 2.9092 no . .
H18B O5B 3.0345 no . 3_655
H22 H5 3.2716 no . 8_555
H23 C4 3.5695 no . 8_555
H23 C5 3.3806 no . 7_555
H23 C5 3.2541 no . 8_555
H23 C13 3.4792 no . 15_645
H23 H4 3.1670 no . 8_555
H23 H5 3.3529 no . 7_555
H23 H5 2.4976 no . 8_555
H23 H13 2.7829 no . 15_645
H23 H16C 3.3079 no . 15_645
H24 O5B 3.0712 no . 14_665
H24 C6 3.3006 no . 7_555
H24 H5 3.5993 no . 7_555
H24 H6 2.9722 no . 7_555
H24 H13 2.9476 no . 15_645
H24 H15B 3.4983 no . 16_545
H24 H16C 3.4595 no . 15_645
H24 H18A 2.8807 no . 16_545
H25 Br2 2.7713 no . .
H25 O5B 3.3165 no . 14_665
H25 C25 3.2322 no . 16_545
H25 H18A 3.5302 no . 16_545
H25 H25 2.5718 no . 16_545

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

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1451231'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C100 H98 Cl2 Cu2 N16 O5 S'
_chemical_formula_moiety         'C100 H98 Cl2 Cu2 N16 O5 S'
_chemical_formula_weight         1834.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
_space_group_IT_number           130
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,1/2+Z
6 +Y,+X,1/2+Z
7 +X,1/2-Y,1/2+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,1/2-Z
14 -Y,-X,1/2-Z
15 -X,1/2+Y,1/2-Z
16 1/2+Y,1/2+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.689(4)
_cell_length_b                   16.689(4)
_cell_length_c                   32.737(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     9118(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8446
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.57
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3832.00
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.885

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            57180
_diffrn_reflns_av_R_equivalents  0.1974
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       36
_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             4361
_reflns_number_gt                2571
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.1463
_refine_ls_wR_factor_ref         0.3398
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4361
_refine_ls_number_parameters     295
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1245P)²+0.0000P] 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         3.30
_refine_diff_density_min         -0.78
_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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25 0.25 0.00303(5) 0.0421(5) Uani 1 4 d . . .
Cu2 Cu 0.25 0.25 0.20711(6) 0.0447(5) Uani 1 4 d . . .
Cl1 Cl 0.75 0.25 0.0 0.0651(12) Uani 1 4 d . . .
Cl2 Cl 0.75 0.25 0.25 0.0869(17) Uani 1 4 d . . .
S1 S 0.2463(5) 0.29994(19) 0.1051(2) 0.098(4) Uiso 0.25 16 d . . .
O1 O 0.25 0.25 0.0682(2) 0.102(5) Uiso 1 4 d . . .
O2 O 0.25 0.25 0.1420(2) 0.117(6) Uiso 1 4 d . . .
O3 O 0.1705(9) 0.3453(8) 0.1052(3) 0.049(6) Uiso 0.25 16 d . . .
O4 O 0.3144(10) 0.3562(7) 0.1050(3) 0.071(8) Uiso 0.25 16 d . . .
O5A O 0.75 0.25 0.1552(18) 0.116(18) Uiso 0.25 8 d . . .
O5B O 0.750(3) 0.303(3) 0.1583(16) 0.064(12) Uiso 0.125 16 d . . .
N1 N 0.3689(4) 0.2661(4) -0.00399(19) 0.0466(16) Uani 1 16 d . . .
N2 N 0.4925(4) 0.3055(4) 0.01106(19) 0.0520(17) Uani 1 16 d . . .
N3 N 0.3659(4) 0.2216(4) 0.2140(2) 0.0532(17) Uani 1 16 d . . .
N4 N 0.4950(4) 0.2364(5) 0.2009(2) 0.063(2) Uani 1 16 d . . .
C1 C 0.4164(5) 0.2992(5) 0.0237(2) 0.053(2) Uani 1 16 d . . .
C2 C 0.4962(5) 0.2717(5) -0.0279(2) 0.0463(19) Uani 1 16 d . . .
C3 C 0.4187(4) 0.2472(5) -0.0369(2) 0.0470(18) Uani 1 16 d . . .
C4 C 0.4014(6) 0.2122(5) -0.0740(2) 0.060(2) Uani 1 16 d . . .
C5 C 0.4638(6) 0.2046(6) -0.1008(3) 0.069(3) Uani 1 16 d . . .
C6 C 0.5435(6) 0.2294(6) -0.0903(3) 0.066(3) Uani 1 16 d . . .
C7 C 0.5602(5) 0.2620(5) -0.0534(3) 0.054(2) Uani 1 16 d . . .
C8 C 0.5611(5) 0.3461(5) 0.0320(2) 0.059(2) Uani 1 16 d . . .
C9 C 0.5436(5) 0.3619(5) 0.0766(2) 0.0466(19) Uani 1 16 d . . .
C10 C 0.5575(5) 0.3009(7) 0.1054(2) 0.061(3) Uani 1 16 d . . .
C11 C 0.5505(5) 0.3208(7) 0.1462(3) 0.065(3) Uani 1 16 d . . .
C12 C 0.5283(7) 0.3959(7) 0.1584(3) 0.078(3) Uani 1 16 d . . .
C13 C 0.5097(6) 0.4539(7) 0.1294(3) 0.082(3) Uani 1 16 d . . .
C14 C 0.5166(6) 0.4376(6) 0.0880(3) 0.068(3) Uani 1 16 d . . .
C15 C 0.5790(7) 0.2214(7) 0.0935(3) 0.091(3) Uani 1 16 d . . .
C16 C 0.5212(9) 0.4227(10) 0.2030(3) 0.145(7) Uani 1 16 d . . .
C17 C 0.4981(7) 0.5026(6) 0.0580(3) 0.084(3) Uani 1 16 d . . .
C18 C 0.5681(6) 0.2597(6) 0.1796(3) 0.074(3) Uani 1 16 d . . .
C19 C 0.4192(5) 0.2422(6) 0.1867(3) 0.059(2) Uani 1 16 d . . .
C20 C 0.4893(5) 0.2086(6) 0.2406(3) 0.061(2) Uani 1 16 d . . .
C21 C 0.4079(5) 0.1976(5) 0.2485(2) 0.0493(19) Uani 1 16 d . . .
C22 C 0.3840(6) 0.1692(6) 0.2861(3) 0.068(3) Uani 1 16 d . . .
C23 C 0.4375(7) 0.1563(6) 0.3154(3) 0.080(3) Uani 1 16 d . . .
C24 C 0.5209(6) 0.1692(6) 0.3072(3) 0.077(3) Uani 1 16 d . . .
C25 C 0.5469(6) 0.1966(6) 0.2704(3) 0.076(3) Uani 1 16 d . . .
H1 H 0.39883 0.3164 0.04915 0.0633 Uiso 1 16 calc R . .
H4 H 0.35001 0.19465 -0.0805 0.0722 Uiso 1 16 calc R . .
H5 H 0.45431 0.18288 -0.1265 0.0833 Uiso 1 16 calc R . .
H6 H 0.58461 0.22294 -0.10919 0.0797 Uiso 1 16 calc R . .
H7 H 0.61188 0.2769 -0.04593 0.0644 Uiso 1 16 calc R . .
H8A H 0.57219 0.39653 0.01836 0.0710 Uiso 1 16 calc R . .
H8B H 0.6085 0.31277 0.02975 0.0710 Uiso 1 16 calc R . .
H13 H 0.49247 0.50421 0.13791 0.0988 Uiso 1 16 calc R . .
H15A H 0.53885 0.1845 0.10276 0.1090 Uiso 1 16 calc R . .
H15B H 0.62974 0.20764 0.10539 0.1090 Uiso 1 16 calc R . .
H15C H 0.58295 0.21872 0.06425 0.1090 Uiso 1 16 calc R . .
H16A H 0.56812 0.4064 0.21775 0.1740 Uiso 1 16 calc R . .
H16B H 0.47466 0.39854 0.21511 0.1740 Uiso 1 16 calc R . .
H16C H 0.51622 0.47997 0.20411 0.1740 Uiso 1 16 calc R . .
H17A H 0.54714 0.5232 0.04682 0.1013 Uiso 1 16 calc R . .
H17B H 0.46964 0.545 0.0715 0.1013 Uiso 1 16 calc R . .
H17C H 0.4656 0.48132 0.03636 0.1013 Uiso 1 16 calc R . .
H18A H 0.5927 0.2126 0.1676 0.0890 Uiso 1 16 calc R . .
H18B H 0.60558 0.28244 0.19904 0.0890 Uiso 1 16 calc R . .
H19 H 0.40635 0.2589 0.1604 0.0711 Uiso 1 16 calc R . .
H22 H 0.33008 0.15887 0.29093 0.0816 Uiso 1 16 calc R . .
H23 H 0.42098 0.13911 0.34104 0.0958 Uiso 1 16 calc R . .
H24 H 0.55816 0.15857 0.3276 0.0930 Uiso 1 16 calc R . .
H25 H 0.60085 0.20676 0.26544 0.0907 Uiso 1 16 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 2.134(7) yes . .
Cu1 N1 2.015(7) yes . .
Cu1 N1 2.015(7) yes . 2_555
Cu1 N1 2.015(7) yes . 3_555
Cu1 N1 2.015(7) yes . 4_555
Cu2 O2 2.133(8) yes . .
Cu2 N3 2.004(7) yes . .
Cu2 N3 2.004(7) yes . 2_555
Cu2 N3 2.004(7) yes . 3_555
Cu2 N3 2.004(7) yes . 4_555
S1 S1 1.182(9) yes . 2_555
S1 S1 1.671(5) yes . 3_555
S1 S1 1.182(9) yes . 4_555
S1 O1 1.468(9) yes . .
S1 O2 1.468(9) yes . .
S1 O3 1.474(16) yes . .
S1 O3 1.724(15) yes . 4_555
S1 O4 1.474(16) yes . .
S1 O4 1.728(14) yes . 2_555
O3 O4 0.68(2) yes . 2_555
O5A O5B 0.89(5) yes . .
O5A O5B 0.89(5) yes . 3_655
O5B O5B 1.77(7) yes . 3_655
N1 C1 1.325(10) yes . .
N1 C3 1.398(10) yes . .
N2 C1 1.339(10) yes . .
N2 C2 1.396(10) yes . .
N2 C8 1.496(11) yes . .
N3 C19 1.308(11) yes . .
N3 C21 1.389(10) yes . .
N4 C18 1.457(12) yes . .
N4 C19 1.351(11) yes . .
N4 C20 1.385(11) yes . .
C2 C3 1.388(11) yes . .
C2 C7 1.366(12) yes . .
C3 C4 1.380(11) yes . .
C4 C5 1.366(13) yes . .
C5 C6 1.436(15) yes . .
C6 C7 1.353(12) yes . .
C8 C9 1.514(10) yes . .
C9 C10 1.406(12) yes . .
C9 C14 1.393(13) yes . .
C10 C11 1.381(11) yes . .
C10 C15 1.429(16) yes . .
C11 C12 1.367(16) yes . .
C11 C18 1.524(14) yes . .
C12 C13 1.390(16) yes . .
C12 C16 1.533(14) yes . .
C13 C14 1.387(14) yes . .
C14 C17 1.496(14) yes . .
C20 C21 1.394(12) yes . .
C20 C25 1.384(13) yes . .
C21 C22 1.376(11) yes . .
C22 C23 1.328(14) yes . .
C23 C24 1.433(15) yes . .
C24 C25 1.360(13) 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 . .
C13 H13 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C17 H17A 0.960 no . .
C17 H17B 0.960 no . .
C17 H17C 0.960 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 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 N1 96.55(18) yes . . .
O1 Cu1 N1 96.55(18) yes . . 2_555
O1 Cu1 N1 96.55(18) yes . . 3_555
O1 Cu1 N1 96.55(18) yes . . 4_555
N1 Cu1 N1 89.3(2) yes . . 2_555
N1 Cu1 N1 166.9(3) yes . . 3_555
N1 Cu1 N1 89.3(2) yes . . 4_555
N1 Cu1 N1 89.3(2) yes 2_555 . 3_555
N1 Cu1 N1 166.9(3) yes 2_555 . 4_555
N1 Cu1 N1 89.3(2) yes 3_555 . 4_555
O2 Cu2 N3 96.5(2) yes . . .
O2 Cu2 N3 96.5(2) yes . . 2_555
O2 Cu2 N3 96.5(2) yes . . 3_555
O2 Cu2 N3 96.5(2) yes . . 4_555
N3 Cu2 N3 89.3(3) yes . . 2_555
N3 Cu2 N3 167.0(3) yes . . 3_555
N3 Cu2 N3 89.3(3) yes . . 4_555
N3 Cu2 N3 89.3(3) yes 2_555 . 3_555
N3 Cu2 N3 167.0(3) yes 2_555 . 4_555
N3 Cu2 N3 89.3(3) yes 3_555 . 4_555
S1 S1 S1 45.0(4) yes 2_555 . 3_555
S1 S1 S1 90.0(5) yes 2_555 . 4_555
S1 S1 O1 66.3(4) yes 2_555 . .
S1 S1 O2 66.3(4) yes 2_555 . .
S1 S1 O3 80.1(7) yes 2_555 . .
S1 S1 O3 147.4(7) yes 2_555 . 4_555
S1 S1 O4 170.3(8) yes 2_555 . .
S1 S1 O4 57.3(7) yes 2_555 . 2_555
S1 S1 S1 45.0(4) yes 3_555 . 4_555
S1 S1 O1 55.3(3) yes 3_555 . .
S1 S1 O2 55.3(3) yes 3_555 . .
S1 S1 O3 125.1(7) yes 3_555 . .
S1 S1 O3 102.4(7) yes 3_555 . 4_555
S1 S1 O4 125.3(8) yes 3_555 . .
S1 S1 O4 102.3(7) yes 3_555 . 2_555
S1 S1 O1 66.3(5) yes 4_555 . .
S1 S1 O2 66.3(5) yes 4_555 . .
S1 S1 O3 170.1(8) yes 4_555 . .
S1 S1 O3 57.4(7) yes 4_555 . 4_555
S1 S1 O4 80.3(8) yes 4_555 . .
S1 S1 O4 147.3(7) yes 4_555 . 2_555
O1 S1 O2 110.6(3) yes . . .
O1 S1 O3 109.3(6) yes . . .
O1 S1 O3 97.1(5) yes . . 4_555
O1 S1 O4 109.1(6) yes . . .
O1 S1 O4 96.8(6) yes . . 2_555
O2 S1 O3 109.0(6) yes . . .
O2 S1 O3 96.9(5) yes . . 4_555
O2 S1 O4 109.3(6) yes . . .
O2 S1 O4 97.0(6) yes . . 2_555
O3 S1 O3 132.5(7) yes . . 4_555
O3 S1 O4 109.5(8) yes . . .
O3 S1 O4 22.9(8) yes . . 2_555
O3 S1 O4 22.9(7) yes 4_555 . .
O3 S1 O4 155.3(8) yes 4_555 . 2_555
O4 S1 O4 132.4(8) yes . . 2_555
Cu1 O1 S1 145.3(2) yes . . .
Cu1 O1 S1 145.3(2) yes . . 2_555
Cu1 O1 S1 145.3(2) yes . . 3_555
Cu1 O1 S1 145.3(2) yes . . 4_555
S1 O1 S1 47.5(4) yes . . 2_555
S1 O1 S1 69.4(4) yes . . 3_555
S1 O1 S1 47.5(4) yes . . 4_555
S1 O1 S1 47.5(4) yes 2_555 . 3_555
S1 O1 S1 69.4(4) yes 2_555 . 4_555
S1 O1 S1 47.5(4) yes 3_555 . 4_555
Cu2 O2 S1 145.3(3) yes . . .
Cu2 O2 S1 145.3(3) yes . . 2_555
Cu2 O2 S1 145.3(3) yes . . 3_555
Cu2 O2 S1 145.3(3) yes . . 4_555
S1 O2 S1 47.5(4) yes . . 2_555
S1 O2 S1 69.4(4) yes . . 3_555
S1 O2 S1 47.5(4) yes . . 4_555
S1 O2 S1 47.5(4) yes 2_555 . 3_555
S1 O2 S1 69.4(4) yes 2_555 . 4_555
S1 O2 S1 47.5(4) yes 3_555 . 4_555
S1 O3 S1 42.5(4) yes . . 2_555
S1 O3 O4 100.0(17) yes . . 2_555
S1 O3 O4 57.5(15) yes 2_555 . 2_555
S1 O4 S1 42.4(4) yes . . 4_555
S1 O4 O3 99.6(16) yes . . 4_555
S1 O4 O3 57.2(14) yes 4_555 . 4_555
O5B O5A O5B 167(9) yes . . 3_655
O5A O5B O5B 7(4) yes . . 3_655
Cu1 N1 C1 124.6(5) yes . . .
Cu1 N1 C3 130.1(5) yes . . .
C1 N1 C3 105.3(6) yes . . .
C1 N2 C2 107.0(6) yes . . .
C1 N2 C8 128.3(6) yes . . .
C2 N2 C8 124.6(6) yes . . .
Cu2 N3 C19 121.2(6) yes . . .
Cu2 N3 C21 130.3(5) yes . . .
C19 N3 C21 106.8(7) yes . . .
C18 N4 C19 126.9(7) yes . . .
C18 N4 C20 126.6(7) yes . . .
C19 N4 C20 106.4(7) yes . . .
N1 C1 N2 113.0(7) yes . . .
N2 C2 C3 105.8(7) yes . . .
N2 C2 C7 129.9(7) yes . . .
C3 C2 C7 124.3(7) yes . . .
N1 C3 C2 108.9(6) yes . . .
N1 C3 C4 130.5(7) yes . . .
C2 C3 C4 120.5(7) yes . . .
C3 C4 C5 116.3(8) yes . . .
C4 C5 C6 121.8(8) yes . . .
C5 C6 C7 121.4(9) yes . . .
C2 C7 C6 115.6(8) yes . . .
N2 C8 C9 111.9(6) yes . . .
C8 C9 C10 119.3(7) yes . . .
C8 C9 C14 118.6(7) yes . . .
C10 C9 C14 122.1(7) yes . . .
C9 C10 C11 117.4(9) yes . . .
C9 C10 C15 122.1(7) yes . . .
C11 C10 C15 120.6(9) yes . . .
C10 C11 C12 121.7(9) yes . . .
C10 C11 C18 121.2(9) yes . . .
C12 C11 C18 117.2(8) yes . . .
C11 C12 C13 120.1(9) yes . . .
C11 C12 C16 124.5(10) yes . . .
C13 C12 C16 115.4(11) yes . . .
C12 C13 C14 120.7(11) yes . . .
C9 C14 C13 117.8(9) yes . . .
C9 C14 C17 123.3(8) yes . . .
C13 C14 C17 118.9(9) yes . . .
N4 C18 C11 111.2(7) yes . . .
N3 C19 N4 112.5(8) yes . . .
N4 C20 C21 106.6(7) yes . . .
N4 C20 C25 131.5(8) yes . . .
C21 C20 C25 121.8(8) yes . . .
N3 C21 C20 107.6(7) yes . . .
N3 C21 C22 132.8(8) yes . . .
C20 C21 C22 119.6(8) yes . . .
C21 C22 C23 120.4(9) yes . . .
C22 C23 C24 119.6(9) yes . . .
C23 C24 C25 121.7(9) yes . . .
C20 C25 C24 116.7(9) yes . . .
N1 C1 H1 123.525 no . . .
N2 C1 H1 123.514 no . . .
C3 C4 H4 121.826 no . . .
C5 C4 H4 121.845 no . . .
C4 C5 H5 119.120 no . . .
C6 C5 H5 119.119 no . . .
C5 C6 H6 119.333 no . . .
C7 C6 H6 119.304 no . . .
C2 C7 H7 122.193 no . . .
C6 C7 H7 122.204 no . . .
N2 C8 H8A 109.229 no . . .
N2 C8 H8B 109.239 no . . .
C9 C8 H8A 109.227 no . . .
C9 C8 H8B 109.231 no . . .
H8A C8 H8B 107.903 no . . .
C12 C13 H13 119.627 no . . .
C14 C13 H13 119.638 no . . .
C10 C15 H15A 109.468 no . . .
C10 C15 H15B 109.477 no . . .
C10 C15 H15C 109.464 no . . .
H15A C15 H15B 109.464 no . . .
H15A C15 H15C 109.469 no . . .
H15B C15 H15C 109.486 no . . .
C12 C16 H16A 109.462 no . . .
C12 C16 H16B 109.472 no . . .
C12 C16 H16C 109.459 no . . .
H16A C16 H16B 109.487 no . . .
H16A C16 H16C 109.469 no . . .
H16B C16 H16C 109.478 no . . .
C14 C17 H17A 109.465 no . . .
C14 C17 H17B 109.458 no . . .
C14 C17 H17C 109.473 no . . .
H17A C17 H17B 109.473 no . . .
H17A C17 H17C 109.487 no . . .
H17B C17 H17C 109.471 no . . .
N4 C18 H18A 109.418 no . . .
N4 C18 H18B 109.412 no . . .
C11 C18 H18A 109.382 no . . .
C11 C18 H18B 109.393 no . . .
H18A C18 H18B 108.020 no . . .
N3 C19 H19 123.730 no . . .
N4 C19 H19 123.735 no . . .
C21 C22 H22 119.817 no . . .
C23 C22 H22 119.799 no . . .
C22 C23 H23 120.215 no . . .
C24 C23 H23 120.211 no . . .
C23 C24 H24 119.113 no . . .
C25 C24 H24 119.140 no . . .
C20 C25 H25 121.619 no . . .
C24 C25 H25 121.634 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
O1 Cu1 N1 C1 -23.9(4) no . . . .
O1 Cu1 N1 C3 156.6(4) no . . . .
N1 Cu1 O1 S1 86.52(17) no . . . .
N1 Cu1 O1 S1 176.52(17) no . . . 2_555
N1 Cu1 O1 S1 -93.48(17) no . . . 3_555
N1 Cu1 O1 S1 -3.48(17) no . . . 4_555
O1 Cu1 N1 C1 -23.9(4) no . . 2_555 2_555
O1 Cu1 N1 C3 156.6(4) no . . 2_555 2_555
N1 Cu1 O1 S1 -3.48(17) no 2_555 . . .
N1 Cu1 O1 S1 86.52(17) no 2_555 . . 2_555
N1 Cu1 O1 S1 176.52(17) no 2_555 . . 3_555
N1 Cu1 O1 S1 -93.48(17) no 2_555 . . 4_555
O1 Cu1 N1 C1 -23.9(4) no . . 3_555 3_555
O1 Cu1 N1 C3 156.6(4) no . . 3_555 3_555
N1 Cu1 O1 S1 -93.48(17) no 3_555 . . .
N1 Cu1 O1 S1 -3.48(17) no 3_555 . . 2_555
N1 Cu1 O1 S1 86.52(17) no 3_555 . . 3_555
N1 Cu1 O1 S1 176.52(17) no 3_555 . . 4_555
O1 Cu1 N1 C1 -23.9(4) no . . 4_555 4_555
O1 Cu1 N1 C3 156.6(4) no . . 4_555 4_555
N1 Cu1 O1 S1 176.52(17) no 4_555 . . .
N1 Cu1 O1 S1 -93.48(17) no 4_555 . . 2_555
N1 Cu1 O1 S1 -3.48(17) no 4_555 . . 3_555
N1 Cu1 O1 S1 86.52(17) no 4_555 . . 4_555
N1 Cu1 N1 C1 -120.4(5) no . . 2_555 2_555
N1 Cu1 N1 C3 60.1(5) no . . 2_555 2_555
N1 Cu1 N1 C1 72.6(5) no 2_555 . . .
N1 Cu1 N1 C3 -106.9(5) no 2_555 . . .
N1 Cu1 N1 C1 72.6(5) no . . 4_555 4_555
N1 Cu1 N1 C3 -106.9(5) no . . 4_555 4_555
N1 Cu1 N1 C1 -120.4(5) no 4_555 . . .
N1 Cu1 N1 C3 60.1(5) no 4_555 . . .
N1 Cu1 N1 C1 -120.4(5) no 2_555 . 3_555 3_555
N1 Cu1 N1 C3 60.1(5) no 2_555 . 3_555 3_555
N1 Cu1 N1 C1 72.6(5) no 3_555 . 2_555 2_555
N1 Cu1 N1 C3 -106.9(5) no 3_555 . 2_555 2_555
N1 Cu1 N1 C1 -120.4(5) no 3_555 . 4_555 4_555
N1 Cu1 N1 C3 60.1(5) no 3_555 . 4_555 4_555
N1 Cu1 N1 C1 72.6(5) no 4_555 . 3_555 3_555
N1 Cu1 N1 C3 -106.9(5) no 4_555 . 3_555 3_555
O2 Cu2 N3 C19 29.1(5) no . . . .
O2 Cu2 N3 C21 -167.9(5) no . . . .
N3 Cu2 O2 S1 -108.00(19) no . . . .
N3 Cu2 O2 S1 162.00(19) no . . . 2_555
N3 Cu2 O2 S1 72.00(19) no . . . 3_555
N3 Cu2 O2 S1 -18.00(19) no . . . 4_555
O2 Cu2 N3 C19 29.1(5) no . . 2_555 2_555
O2 Cu2 N3 C21 -167.9(5) no . . 2_555 2_555
N3 Cu2 O2 S1 -18.00(19) no 2_555 . . .
N3 Cu2 O2 S1 -108.00(19) no 2_555 . . 2_555
N3 Cu2 O2 S1 162.00(19) no 2_555 . . 3_555
N3 Cu2 O2 S1 72.00(19) no 2_555 . . 4_555
O2 Cu2 N3 C19 29.1(5) no . . 3_555 3_555
O2 Cu2 N3 C21 -167.9(5) no . . 3_555 3_555
N3 Cu2 O2 S1 72.00(19) no 3_555 . . .
N3 Cu2 O2 S1 -18.00(19) no 3_555 . . 2_555
N3 Cu2 O2 S1 -108.00(19) no 3_555 . . 3_555
N3 Cu2 O2 S1 162.00(19) no 3_555 . . 4_555
O2 Cu2 N3 C19 29.1(5) no . . 4_555 4_555
O2 Cu2 N3 C21 -167.9(5) no . . 4_555 4_555
N3 Cu2 O2 S1 162.00(19) no 4_555 . . .
N3 Cu2 O2 S1 72.00(19) no 4_555 . . 2_555
N3 Cu2 O2 S1 -18.00(19) no 4_555 . . 3_555
N3 Cu2 O2 S1 -108.00(19) no 4_555 . . 4_555
N3 Cu2 N3 C19 125.6(5) no . . 2_555 2_555
N3 Cu2 N3 C21 -71.4(6) no . . 2_555 2_555
N3 Cu2 N3 C19 -67.3(5) no 2_555 . . .
N3 Cu2 N3 C21 95.7(6) no 2_555 . . .
N3 Cu2 N3 C19 -67.3(5) no . . 4_555 4_555
N3 Cu2 N3 C21 95.7(6) no . . 4_555 4_555
N3 Cu2 N3 C19 125.6(5) no 4_555 . . .
N3 Cu2 N3 C21 -71.4(6) no 4_555 . . .
N3 Cu2 N3 C19 125.6(5) no 2_555 . 3_555 3_555
N3 Cu2 N3 C21 -71.4(6) no 2_555 . 3_555 3_555
N3 Cu2 N3 C19 -67.3(5) no 3_555 . 2_555 2_555
N3 Cu2 N3 C21 95.7(6) no 3_555 . 2_555 2_555
N3 Cu2 N3 C19 125.6(5) no 3_555 . 4_555 4_555
N3 Cu2 N3 C21 -71.4(6) no 3_555 . 4_555 4_555
N3 Cu2 N3 C19 -67.3(5) no 4_555 . 3_555 3_555
N3 Cu2 N3 C21 95.7(6) no 4_555 . 3_555 3_555
S1 S1 S1 S1 180.0(9) no 2_555 . 3_555 4_555
S1 S1 S1 S1 0.0(5) no 2_555 . 3_555 2_555
S1 S1 S1 O1 90.0(7) no 2_555 . 3_555 .
S1 S1 S1 O2 -90.0(7) no 2_555 . 3_555 .
S1 S1 S1 O3 -179.8(9) no 2_555 . 3_555 3_555
S1 S1 S1 O3 -0.1(6) no 2_555 . 3_555 2_555
S1 S1 S1 O4 0.2(7) no 2_555 . 3_555 3_555
S1 S1 S1 O4 179.9(8) no 2_555 . 3_555 4_555
S1 S1 S1 S1 0.0(3) no 3_555 . 2_555 3_555
S1 S1 S1 S1 0.0(6) no 3_555 . 2_555 4_555
S1 S1 S1 O1 -63.9(5) no 3_555 . 2_555 .
S1 S1 S1 O2 63.9(5) no 3_555 . 2_555 .
S1 S1 S1 O3 179.8(6) no 3_555 . 2_555 .
S1 S1 S1 O4 -179.9(7) no 3_555 . 2_555 2_555
S1 S1 S1 O4 -0.2(9) no 3_555 . 2_555 3_555
S1 S1 S1 S1 0.0(3) no 2_555 . 4_555 2_555
S1 S1 S1 S1 0.0(6) no 2_555 . 4_555 3_555
S1 S1 S1 O1 63.9(5) no 2_555 . 4_555 .
S1 S1 S1 O2 -63.9(5) no 2_555 . 4_555 .
S1 S1 S1 O3 -179.8(6) no 2_555 . 4_555 4_555
S1 S1 S1 O3 -0.3(14) no 2_555 . 4_555 3_555
S1 S1 S1 O4 179.9(7) no 2_555 . 4_555 .
S1 S1 S1 S1 0.0(6) no 4_555 . 2_555 3_555
S1 S1 S1 S1 0.0(3) no 4_555 . 2_555 4_555
S1 S1 S1 O1 -63.9(5) no 4_555 . 2_555 .
S1 S1 S1 O2 63.9(5) no 4_555 . 2_555 .
S1 S1 S1 O3 179.8(7) no 4_555 . 2_555 .
S1 S1 S1 O4 -179.9(6) no 4_555 . 2_555 2_555
S1 S1 S1 O4 -0.2(14) no 4_555 . 2_555 3_555
S1 S1 O1 Cu1 129.4(4) no 2_555 . . .
S1 S1 O1 S1 -0.0(3) no 2_555 . . 2_555
S1 S1 O1 S1 -50.6(4) no 2_555 . . 3_555
S1 S1 O1 S1 -101.2(4) no 2_555 . . 4_555
O1 S1 S1 S1 63.9(4) no . . 2_555 3_555
O1 S1 S1 S1 63.9(4) no . . 2_555 4_555
O1 S1 S1 O1 0.00(14) no . . 2_555 .
O1 S1 S1 O2 127.8(4) no . . 2_555 .
O1 S1 S1 O3 -116.3(4) no . . 2_555 .
O1 S1 S1 O4 -116.0(4) no . . 2_555 2_555
O1 S1 S1 O4 63.7(11) no . . 2_555 3_555
S1 S1 O2 Cu2 -129.4(4) no 2_555 . . .
S1 S1 O2 S1 0.0(3) no 2_555 . . 2_555
S1 S1 O2 S1 50.6(4) no 2_555 . . 3_555
S1 S1 O2 S1 101.1(4) no 2_555 . . 4_555
O2 S1 S1 S1 -63.9(4) no . . 2_555 3_555
O2 S1 S1 S1 -63.9(4) no . . 2_555 4_555
O2 S1 S1 O1 -127.8(4) no . . 2_555 .
O2 S1 S1 O2 -0.00(14) no . . 2_555 .
O2 S1 S1 O3 115.9(4) no . . 2_555 .
O2 S1 S1 O4 116.2(4) no . . 2_555 2_555
O2 S1 S1 O4 -64.1(11) no . . 2_555 3_555
S1 S1 O3 S1 -0.0(4) no 2_555 . . 2_555
S1 S1 O3 O4 -0.7(9) no 2_555 . . 2_555
O3 S1 S1 S1 -179.8(6) no . . 2_555 3_555
O3 S1 S1 S1 -179.8(7) no . . 2_555 4_555
O3 S1 S1 O1 116.3(5) no . . 2_555 .
O3 S1 S1 O2 -115.9(5) no . . 2_555 .
O3 S1 S1 O3 0.0(3) no . . 2_555 .
O3 S1 S1 O4 0.3(4) no . . 2_555 2_555
O3 S1 S1 O4 179.9(11) no . . 2_555 3_555
S1 S1 O3 S1 0.3(12) no 2_555 . 4_555 4_555
S1 S1 O3 O4 179.5(14) no 2_555 . 4_555 .
O3 S1 S1 S1 -0.3(14) no 4_555 . 2_555 3_555
O3 S1 S1 S1 -0.3(10) no 4_555 . 2_555 4_555
O3 S1 S1 O1 -64.2(12) no 4_555 . 2_555 .
O3 S1 S1 O2 63.7(12) no 4_555 . 2_555 .
O3 S1 S1 O3 179.6(14) no 4_555 . 2_555 .
O3 S1 S1 O4 179.9(12) no 4_555 . 2_555 2_555
O3 S1 S1 O4 -0(2) no 4_555 . 2_555 3_555
S1 S1 O4 S1 -0.0(4) no 2_555 . 2_555 2_555
S1 S1 O4 O3 179.2(10) no 2_555 . 2_555 .
O4 S1 S1 S1 179.9(7) no 2_555 . 2_555 3_555
O4 S1 S1 S1 179.9(6) no 2_555 . 2_555 4_555
O4 S1 S1 O1 116.0(5) no 2_555 . 2_555 .
O4 S1 S1 O2 -116.2(5) no 2_555 . 2_555 .
O4 S1 S1 O3 -0.3(4) no 2_555 . 2_555 .
O4 S1 S1 O4 0.0(3) no 2_555 . 2_555 2_555
O4 S1 S1 O4 179.6(13) no 2_555 . 2_555 3_555
S1 S1 S1 S1 0.0(6) no 3_555 . 4_555 2_555
S1 S1 S1 S1 0.0(3) no 3_555 . 4_555 3_555
S1 S1 S1 O1 63.9(5) no 3_555 . 4_555 .
S1 S1 S1 O2 -63.9(5) no 3_555 . 4_555 .
S1 S1 S1 O3 -179.8(7) no 3_555 . 4_555 4_555
S1 S1 S1 O3 -0.3(9) no 3_555 . 4_555 3_555
S1 S1 S1 O4 179.9(6) no 3_555 . 4_555 .
S1 S1 S1 S1 0.0(5) no 4_555 . 3_555 4_555
S1 S1 S1 S1 180.0(9) no 4_555 . 3_555 2_555
S1 S1 S1 O1 -90.0(7) no 4_555 . 3_555 .
S1 S1 S1 O2 90.0(7) no 4_555 . 3_555 .
S1 S1 S1 O3 0.2(7) no 4_555 . 3_555 3_555
S1 S1 S1 O3 179.9(8) no 4_555 . 3_555 2_555
S1 S1 S1 O4 -179.8(9) no 4_555 . 3_555 3_555
S1 S1 S1 O4 -0.1(6) no 4_555 . 3_555 4_555
S1 S1 O1 Cu1 -180.0(5) no 3_555 . . .
S1 S1 O1 S1 50.6(4) no 3_555 . . 2_555
S1 S1 O1 S1 0.0(3) no 3_555 . . 3_555
S1 S1 O1 S1 -50.6(4) no 3_555 . . 4_555
O1 S1 S1 S1 90.0(4) no . . 3_555 4_555
O1 S1 S1 S1 -90.0(4) no . . 3_555 2_555
O1 S1 S1 O1 0.0 no . . 3_555 .
O1 S1 S1 O2 -180.0(5) no . . 3_555 .
O1 S1 S1 O3 90.2(6) no . . 3_555 3_555
O1 S1 S1 O3 -90.1(4) no . . 3_555 2_555
O1 S1 S1 O4 -89.8(6) no . . 3_555 3_555
O1 S1 S1 O4 89.9(4) no . . 3_555 4_555
S1 S1 O2 Cu2 180.0(5) no 3_555 . . .
S1 S1 O2 S1 -50.6(4) no 3_555 . . 2_555
S1 S1 O2 S1 -0.0(3) no 3_555 . . 3_555
S1 S1 O2 S1 50.6(4) no 3_555 . . 4_555
O2 S1 S1 S1 -90.0(4) no . . 3_555 4_555
O2 S1 S1 S1 90.0(4) no . . 3_555 2_555
O2 S1 S1 O1 180.0(5) no . . 3_555 .
O2 S1 S1 O2 -0.0 no . . 3_555 .
O2 S1 S1 O3 -89.8(6) no . . 3_555 3_555
O2 S1 S1 O3 89.9(4) no . . 3_555 2_555
O2 S1 S1 O4 90.2(6) no . . 3_555 3_555
O2 S1 S1 O4 -90.1(4) no . . 3_555 4_555
S1 S1 O3 S1 -0.1(5) no 3_555 . . 2_555
S1 S1 O3 O4 -0.8(12) no 3_555 . . 2_555
O3 S1 S1 S1 -179.8(9) no . . 3_555 4_555
O3 S1 S1 S1 0.2(6) no . . 3_555 2_555
O3 S1 S1 O1 90.2(7) no . . 3_555 .
O3 S1 S1 O2 -89.8(7) no . . 3_555 .
O3 S1 S1 O3 -179.6(6) no . . 3_555 3_555
O3 S1 S1 O3 0.1(8) no . . 3_555 2_555
O3 S1 S1 O4 0.4(11) no . . 3_555 3_555
O3 S1 S1 O4 -179.9(6) no . . 3_555 4_555
S1 S1 O3 S1 0.1(3) no 3_555 . 4_555 4_555
S1 S1 O3 O4 179.3(8) no 3_555 . 4_555 .
O3 S1 S1 S1 -0.1(4) no 4_555 . 3_555 4_555
O3 S1 S1 S1 179.9(6) no 4_555 . 3_555 2_555
O3 S1 S1 O1 -90.1(5) no 4_555 . 3_555 .
O3 S1 S1 O2 89.9(5) no 4_555 . 3_555 .
O3 S1 S1 O3 0.1(8) no 4_555 . 3_555 3_555
O3 S1 S1 O3 179.7(4) no 4_555 . 3_555 2_555
O3 S1 S1 O4 -180.0(6) no 4_555 . 3_555 3_555
O3 S1 S1 O4 -0.3(6) no 4_555 . 3_555 4_555
S1 S1 O4 S1 -0.1(5) no 3_555 . . 4_555
S1 S1 O4 O3 -0.8(12) no 3_555 . . 4_555
O4 S1 S1 S1 0.2(6) no . . 3_555 4_555
O4 S1 S1 S1 -179.8(9) no . . 3_555 2_555
O4 S1 S1 O1 -89.8(7) no . . 3_555 .
O4 S1 S1 O2 90.2(7) no . . 3_555 .
O4 S1 S1 O3 0.4(11) no . . 3_555 3_555
O4 S1 S1 O3 -180.0(6) no . . 3_555 2_555
O4 S1 S1 O4 -179.7(6) no . . 3_555 3_555
O4 S1 S1 O4 0.0(8) no . . 3_555 4_555
S1 S1 O4 S1 0.1(4) no 3_555 . 2_555 2_555
S1 S1 O4 O3 179.3(8) no 3_555 . 2_555 .
O4 S1 S1 S1 179.9(6) no 2_555 . 3_555 4_555
O4 S1 S1 S1 -0.1(4) no 2_555 . 3_555 2_555
O4 S1 S1 O1 89.9(5) no 2_555 . 3_555 .
O4 S1 S1 O2 -90.1(5) no 2_555 . 3_555 .
O4 S1 S1 O3 -179.9(6) no 2_555 . 3_555 3_555
O4 S1 S1 O3 -0.3(6) no 2_555 . 3_555 2_555
O4 S1 S1 O4 0.0(8) no 2_555 . 3_555 3_555
O4 S1 S1 O4 179.8(5) no 2_555 . 3_555 4_555
S1 S1 O1 Cu1 -129.4(5) no 4_555 . . .
S1 S1 O1 S1 101.2(5) no 4_555 . . 2_555
S1 S1 O1 S1 50.6(4) no 4_555 . . 3_555
S1 S1 O1 S1 0.0(4) no 4_555 . . 4_555
O1 S1 S1 S1 -63.9(4) no . . 4_555 2_555
O1 S1 S1 S1 -63.9(4) no . . 4_555 3_555
O1 S1 S1 O1 0.00(14) no . . 4_555 .
O1 S1 S1 O2 -127.8(4) no . . 4_555 .
O1 S1 S1 O3 116.3(4) no . . 4_555 4_555
O1 S1 S1 O3 -64.2(11) no . . 4_555 3_555
O1 S1 S1 O4 116.0(4) no . . 4_555 .
S1 S1 O2 Cu2 129.4(5) no 4_555 . . .
S1 S1 O2 S1 -101.1(5) no 4_555 . . 2_555
S1 S1 O2 S1 -50.6(4) no 4_555 . . 3_555
S1 S1 O2 S1 0.0(4) no 4_555 . . 4_555
O2 S1 S1 S1 63.9(4) no . . 4_555 2_555
O2 S1 S1 S1 63.9(4) no . . 4_555 3_555
O2 S1 S1 O1 127.8(4) no . . 4_555 .
O2 S1 S1 O2 0.00(14) no . . 4_555 .
O2 S1 S1 O3 -115.9(4) no . . 4_555 4_555
O2 S1 S1 O3 63.7(11) no . . 4_555 3_555
O2 S1 S1 O4 -116.2(4) no . . 4_555 .
S1 S1 O3 S1 0.0(4) no 4_555 . 4_555 4_555
S1 S1 O3 O4 179.2(10) no 4_555 . 4_555 .
O3 S1 S1 S1 179.8(6) no 4_555 . 4_555 2_555
O3 S1 S1 S1 179.8(7) no 4_555 . 4_555 3_555
O3 S1 S1 O1 -116.3(5) no 4_555 . 4_555 .
O3 S1 S1 O2 115.9(5) no 4_555 . 4_555 .
O3 S1 S1 O3 0.0(3) no 4_555 . 4_555 4_555
O3 S1 S1 O3 179.6(13) no 4_555 . 4_555 3_555
O3 S1 S1 O4 -0.3(4) no 4_555 . 4_555 .
S1 S1 O4 S1 0.0(4) no 4_555 . . 4_555
S1 S1 O4 O3 -0.7(9) no 4_555 . . 4_555
O4 S1 S1 S1 -179.9(7) no . . 4_555 2_555
O4 S1 S1 S1 -179.9(6) no . . 4_555 3_555
O4 S1 S1 O1 -116.0(5) no . . 4_555 .
O4 S1 S1 O2 116.2(5) no . . 4_555 .
O4 S1 S1 O3 0.3(4) no . . 4_555 4_555
O4 S1 S1 O3 179.9(11) no . . 4_555 3_555
O4 S1 S1 O4 0.0(3) no . . 4_555 .
S1 S1 O4 S1 0.3(12) no 4_555 . 2_555 2_555
S1 S1 O4 O3 179.5(14) no 4_555 . 2_555 .
O4 S1 S1 S1 -0.2(10) no 2_555 . 4_555 2_555
O4 S1 S1 S1 -0.2(14) no 2_555 . 4_555 3_555
O4 S1 S1 O1 63.7(12) no 2_555 . 4_555 .
O4 S1 S1 O2 -64.1(12) no 2_555 . 4_555 .
O4 S1 S1 O3 179.9(12) no 2_555 . 4_555 4_555
O4 S1 S1 O3 -0(2) no 2_555 . 4_555 3_555
O4 S1 S1 O4 179.6(14) no 2_555 . 4_555 .
O1 S1 O2 Cu2 180.0 no . . . .
O1 S1 O2 S1 -50.6(3) no . . . 2_555
O1 S1 O2 S1 0.0(3) no . . . 3_555
O1 S1 O2 S1 50.6(3) no . . . 4_555
O2 S1 O1 Cu1 180.0 no . . . .
O2 S1 O1 S1 50.6(3) no . . . 2_555
O2 S1 O1 S1 -0.0(3) no . . . 3_555
O2 S1 O1 S1 -50.6(3) no . . . 4_555
O1 S1 O3 S1 60.4(4) no . . . 2_555
O1 S1 O3 O4 59.7(9) no . . . 2_555
O3 S1 O1 Cu1 60.1(9) no . . . .
O3 S1 O1 S1 -69.4(7) no . . . 2_555
O3 S1 O1 S1 -119.9(6) no . . . 3_555
O3 S1 O1 S1 -170.5(7) no . . . 4_555
O1 S1 O3 S1 -55.8(3) no . . 4_555 4_555
O1 S1 O3 O4 123.4(7) no . . 4_555 .
O3 S1 O1 Cu1 -79.8(7) no 4_555 . . .
O3 S1 O1 S1 150.7(6) no 4_555 . . 2_555
O3 S1 O1 S1 100.2(5) no 4_555 . . 3_555
O3 S1 O1 S1 49.6(5) no 4_555 . . 4_555
O1 S1 O4 S1 -60.6(4) no . . . 4_555
O1 S1 O4 O3 -61.3(9) no . . . 4_555
O4 S1 O1 Cu1 -59.7(9) no . . . .
O4 S1 O1 S1 170.9(8) no . . . 2_555
O4 S1 O1 S1 120.3(7) no . . . 3_555
O4 S1 O1 S1 69.7(7) no . . . 4_555
O1 S1 O4 S1 56.0(3) no . . 2_555 2_555
O1 S1 O4 O3 -124.8(8) no . . 2_555 .
O4 S1 O1 Cu1 79.8(7) no 2_555 . . .
O4 S1 O1 S1 -49.6(5) no 2_555 . . 2_555
O4 S1 O1 S1 -100.2(5) no 2_555 . . 3_555
O4 S1 O1 S1 -150.8(6) no 2_555 . . 4_555
O2 S1 O3 S1 -60.5(4) no . . . 2_555
O2 S1 O3 O4 -61.2(9) no . . . 2_555
O3 S1 O2 Cu2 -59.9(9) no . . . .
O3 S1 O2 S1 69.5(7) no . . . 2_555
O3 S1 O2 S1 120.1(6) no . . . 3_555
O3 S1 O2 S1 170.7(7) no . . . 4_555
O2 S1 O3 S1 56.0(3) no . . 4_555 4_555
O2 S1 O3 O4 -124.7(7) no . . 4_555 .
O3 S1 O2 Cu2 79.7(7) no 4_555 . . .
O3 S1 O2 S1 -150.9(6) no 4_555 . . 2_555
O3 S1 O2 S1 -100.3(5) no 4_555 . . 3_555
O3 S1 O2 S1 -49.8(5) no 4_555 . . 4_555
O2 S1 O4 S1 60.5(4) no . . . 4_555
O2 S1 O4 O3 59.8(9) no . . . 4_555
O4 S1 O2 Cu2 59.8(9) no . . . .
O4 S1 O2 S1 -170.7(8) no . . . 2_555
O4 S1 O2 S1 -120.2(7) no . . . 3_555
O4 S1 O2 S1 -69.6(7) no . . . 4_555
O2 S1 O4 S1 -55.8(3) no . . 2_555 2_555
O2 S1 O4 O3 123.4(8) no . . 2_555 .
O4 S1 O2 Cu2 -79.9(7) no 2_555 . . .
O4 S1 O2 S1 49.5(5) no 2_555 . . 2_555
O4 S1 O2 S1 100.1(5) no 2_555 . . 3_555
O4 S1 O2 S1 150.6(6) no 2_555 . . 4_555
O3 S1 O3 S1 179.7(10) no . . 4_555 4_555
O3 S1 O3 O4 -1.0(11) no . . 4_555 .
O3 S1 O3 S1 -179.7(10) no 4_555 . . 2_555
O3 S1 O3 O4 179.6(8) no 4_555 . . 2_555
O3 S1 O4 S1 179.9(8) no . . . 4_555
O3 S1 O4 O3 179.2(8) no . . . 4_555
O4 S1 O3 S1 179.9(8) no . . . 2_555
O4 S1 O3 O4 179.2(8) no . . . 2_555
O3 S1 O4 S1 -179.2(13) no . . 2_555 2_555
O3 S1 O4 O3 -0.0(8) no . . 2_555 .
O4 S1 O3 S1 0.7(11) no 2_555 . . 2_555
O4 S1 O3 O4 0.0(7) no 2_555 . . 2_555
O3 S1 O4 S1 0.7(11) no 4_555 . . 4_555
O3 S1 O4 O3 -0.0(7) no 4_555 . . 4_555
O4 S1 O3 S1 -179.2(12) no . . 4_555 4_555
O4 S1 O3 O4 -0.0(8) no . . 4_555 .
O3 S1 O4 S1 -179.8(16) no 4_555 . 2_555 2_555
O3 S1 O4 O3 -0.6(17) no 4_555 . 2_555 .
O4 S1 O3 S1 -179.9(16) no 2_555 . 4_555 4_555
O4 S1 O3 O4 -0.7(17) no 2_555 . 4_555 .
O4 S1 O4 S1 179.8(10) no . . 2_555 2_555
O4 S1 O4 O3 -1.0(11) no . . 2_555 .
O4 S1 O4 S1 -179.7(10) no 2_555 . . 4_555
O4 S1 O4 O3 179.6(8) no 2_555 . . 4_555
S1 O3 O4 S1 0.5(9) no . . 2_555 2_555
S1 O3 O4 S1 0.0(3) no . . 2_555 .
S1 O3 O4 S1 -0.0(3) no 2_555 . 2_555 2_555
S1 O3 O4 S1 -0.5(9) no 2_555 . 2_555 .
Cu1 N1 C1 N2 -177.9(4) no . . . .
Cu1 N1 C3 C2 178.5(4) no . . . .
Cu1 N1 C3 C4 -0.0(12) no . . . .
C1 N1 C3 C2 -1.1(8) no . . . .
C1 N1 C3 C4 -179.6(7) no . . . .
C3 N1 C1 N2 1.7(8) no . . . .
C1 N2 C2 C3 0.8(8) no . . . .
C1 N2 C2 C7 -178.7(7) no . . . .
C2 N2 C1 N1 -1.6(9) no . . . .
C1 N2 C8 C9 16.6(11) no . . . .
C8 N2 C1 N1 173.7(7) no . . . .
C2 N2 C8 C9 -168.8(6) no . . . .
C8 N2 C2 C3 -174.8(6) no . . . .
C8 N2 C2 C7 5.7(12) no . . . .
Cu2 N3 C19 N4 164.4(5) no . . . .
Cu2 N3 C21 C20 -162.2(4) no . . . .
Cu2 N3 C21 C22 16.2(12) no . . . .
C19 N3 C21 C20 2.6(8) no . . . .
C19 N3 C21 C22 -179.0(8) no . . . .
C21 N3 C19 N4 -2.2(9) no . . . .
C18 N4 C19 N3 -175.4(8) no . . . .
C19 N4 C18 C11 22.1(12) no . . . .
C18 N4 C20 C21 177.1(8) no . . . .
C18 N4 C20 C25 1.0(15) no . . . .
C20 N4 C18 C11 -153.5(8) no . . . .
C19 N4 C20 C21 0.9(9) no . . . .
C19 N4 C20 C25 -175.3(9) no . . . .
C20 N4 C19 N3 0.8(10) no . . . .
N2 C2 C3 N1 0.2(8) no . . . .
N2 C2 C3 C4 178.8(6) no . . . .
N2 C2 C7 C6 -177.6(7) no . . . .
C3 C2 C7 C6 3.0(11) no . . . .
C7 C2 C3 N1 179.7(7) no . . . .
C7 C2 C3 C4 -1.6(12) no . . . .
N1 C3 C4 C5 177.4(7) no . . . .
C2 C3 C4 C5 -1.0(11) no . . . .
C3 C4 C5 C6 2.0(13) no . . . .
C4 C5 C6 C7 -0.6(14) no . . . .
C5 C6 C7 C2 -1.9(12) no . . . .
N2 C8 C9 C10 84.4(8) no . . . .
N2 C8 C9 C14 -97.6(8) no . . . .
C8 C9 C10 C11 172.0(6) no . . . .
C8 C9 C10 C15 -7.1(12) no . . . .
C8 C9 C14 C13 -172.8(7) no . . . .
C8 C9 C14 C17 4.7(12) no . . . .
C10 C9 C14 C13 5.2(13) no . . . .
C10 C9 C14 C17 -177.3(7) no . . . .
C14 C9 C10 C11 -5.9(12) no . . . .
C14 C9 C10 C15 175.0(7) no . . . .
C9 C10 C11 C12 2.4(12) no . . . .
C9 C10 C11 C18 -177.2(7) no . . . .
C15 C10 C11 C12 -178.5(8) no . . . .
C15 C10 C11 C18 1.9(13) no . . . .
C10 C11 C12 C13 1.8(15) no . . . .
C10 C11 C12 C16 -178.6(8) no . . . .
C10 C11 C18 N4 -110.6(9) no . . . .
C12 C11 C18 N4 69.8(11) no . . . .
C18 C11 C12 C13 -178.6(8) no . . . .
C18 C11 C12 C16 1.0(14) no . . . .
C11 C12 C13 C14 -2.6(16) no . . . .
C16 C12 C13 C14 177.7(9) no . . . .
C12 C13 C14 C9 -0.8(15) no . . . .
C12 C13 C14 C17 -178.4(9) no . . . .
N4 C20 C21 N3 -2.2(9) no . . . .
N4 C20 C21 C22 179.2(6) no . . . .
N4 C20 C25 C24 179.1(8) no . . . .
C21 C20 C25 C24 3.5(14) no . . . .
C25 C20 C21 N3 174.4(8) no . . . .
C25 C20 C21 C22 -4.2(13) no . . . .
N3 C21 C22 C23 -174.6(7) no . . . .
C20 C21 C22 C23 3.7(12) no . . . .
C21 C22 C23 C24 -2.5(14) no . . . .
C22 C23 C24 C25 1.9(15) no . . . .
C23 C24 C25 C20 -2.3(14) 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
Cu1 C1 2.974(8) no . 2_555
Cu1 C1 2.974(8) no . 3_555
Cu1 C1 2.974(8) no . 4_555
Cu1 C3 3.105(7) no . 2_555
Cu1 C3 3.105(7) no . 3_555
Cu1 C3 3.105(7) no . 4_555
Cu2 C19 2.905(9) no . 2_555
Cu2 C19 2.905(9) no . 3_555
Cu2 C19 2.905(9) no . 4_555
Cu2 C21 3.090(8) no . 2_555
Cu2 C21 3.090(8) no . 3_555
Cu2 C21 3.090(8) no . 4_555
S1 C1 3.386(10) no . 2_555
S1 C19 3.337(11) no . 2_555
O1 O3 2.399(13) no . 2_555
O1 O3 2.399(13) no . 3_555
O1 O4 2.397(12) no . 3_555
O1 O4 2.397(12) no . 4_555
O1 C1 3.243(9) no . .
O1 C1 3.243(9) no . 2_555
O1 C1 3.243(9) no . 3_555
O1 C1 3.243(9) no . 4_555
O2 O3 2.395(13) no . 2_555
O2 O3 2.395(13) no . 3_555
O2 O4 2.401(12) no . 3_555
O2 O4 2.401(12) no . 4_555
O2 C19 3.184(9) no . .
O2 C19 3.184(9) no . 2_555
O2 C19 3.184(9) no . 3_555
O2 C19 3.184(9) no . 4_555
O3 C1 2.965(12) no . 2_555
O3 C9 3.482(15) no . 2_555
O3 C10 3.573(15) no . 2_555
O3 C13 3.531(17) no . 2_555
O3 C14 3.428(17) no . 2_555
O3 C19 3.281(14) no . 2_555
O3 C19 3.389(14) no . 3_555
O4 C1 3.300(14) no . .
O4 C1 3.419(14) no . 2_555
O4 C19 3.025(13) no . 2_555
N1 C1 3.384(10) no . 4_555
N1 C3 3.377(10) no . 2_555
N1 C4 3.490(11) no . 2_555
N1 C7 3.581(11) no . .
N2 C4 3.535(11) no . .
N2 C10 3.274(9) no . .
N2 C14 3.373(11) no . .
N2 C15 3.366(13) no . .
N3 C19 3.254(11) no . 4_555
N3 C21 3.474(11) no . 2_555
N3 C25 3.564(12) no . .
N4 C10 3.466(10) no . .
N4 C12 3.055(14) no . .
N4 C16 3.141(18) no . .
N4 C22 3.531(12) no . .
C1 C4 3.522(11) no . .
C1 C7 3.537(12) no . .
C1 C9 2.934(11) no . .
C1 C10 3.564(11) no . .
C1 C14 3.546(13) no . .
C2 C5 2.691(11) no . .
C3 C4 3.587(12) no . 2_555
C3 C6 2.735(12) no . .
C4 C7 2.860(13) no . .
C7 C8 3.128(11) no . .
C8 C15 2.911(14) no . .
C8 C17 2.942(14) no . .
C9 C12 2.747(12) no . .
C10 C13 2.788(16) no . .
C11 C14 2.784(14) no . .
C11 C19 2.878(13) no . .
C12 C19 3.280(15) no . .
C15 C18 2.897(14) no . .
C16 C18 2.933(19) no . .
C16 C19 3.501(18) no . .
C18 C25 3.172(13) no . .
C19 C22 3.523(12) no . .
C19 C25 3.554(13) no . .
C20 C23 2.738(13) no . .
C21 C22 3.583(13) no . 2_555
C21 C24 2.733(13) no . .
C22 C25 2.805(14) no . .
Cl2 O5A 3.10(6) no . .
Cl2 O5A 3.10(6) no . 14_665
Cl2 O5B 3.13(5) no . .
Cl2 O5B 3.13(5) no . 3_655
Cl2 O5B 3.13(5) no . 14_665
Cl2 O5B 3.13(5) no . 16_545
Cl2 C25 3.567(10) no . .
Cl2 C25 3.567(10) no . 3_655
Cl2 C25 3.567(10) no . 14_665
Cl2 C25 3.567(10) no . 16_545
O5A Cl2 3.10(6) no . .
O5A C11 3.544(10) no . .
O5A C11 3.544(10) no . 3_655
O5A C15 3.53(4) no . .
O5A C15 3.53(4) no . 3_655
O5A C18 3.144(18) no . .
O5A C18 3.144(18) no . 3_655
O5B Cl2 3.13(5) no . .
O5B C6 3.41(5) no . 10_565
O5B C11 3.36(5) no . .
O5B C15 3.58(5) no . 3_655
O5B C18 3.20(5) no . .
O5B C18 3.29(5) no . 3_655
O5B C24 3.43(5) no . 14_665
O5B C25 3.54(5) no . 14_665
C5 C14 3.568(14) no . 12_645
C6 O5B 3.41(5) no . 12_645
C6 C9 3.508(12) no . 12_645
C6 C14 3.566(14) no . 12_645
C9 C6 3.508(12) no . 10_565
C11 O5A 3.544(10) no . .
C11 O5B 3.36(5) no . .
C14 C5 3.568(14) no . 10_565
C14 C6 3.566(14) no . 10_565
C15 O5A 3.53(4) no . .
C15 O5B 3.58(5) no . 3_655
C16 C16 3.350(15) no . 14_665
C18 O5A 3.144(18) no . .
C18 O5B 3.20(5) no . .
C18 O5B 3.29(5) no . 3_655
C24 O5B 3.43(5) no . 14_665
C25 Cl2 3.567(10) no . .
C25 O5B 3.54(5) no . 14_665
Cu1 H1 3.1108 no . .
Cu1 H1 3.1108 no . 2_555
Cu1 H1 3.1108 no . 3_555
Cu1 H1 3.1108 no . 4_555
Cu1 H4 3.3342 no . .
Cu1 H4 3.3342 no . 2_555
Cu1 H4 3.3342 no . 3_555
Cu1 H4 3.3342 no . 4_555
Cu2 H19 3.0281 no . .
Cu2 H19 3.0281 no . 2_555
Cu2 H19 3.0281 no . 3_555
Cu2 H19 3.0281 no . 4_555
Cu2 H22 3.4101 no . .
Cu2 H22 3.4101 no . 2_555
Cu2 H22 3.4101 no . 3_555
Cu2 H22 3.4101 no . 4_555
S1 H1 3.1477 no . .
S1 H1 2.6779 no . 2_555
S1 H19 3.2991 no . .
S1 H19 2.5379 no . 2_555
S1 H19 3.2764 no . 3_555
O1 H1 2.7906 no . .
O1 H1 2.7906 no . 2_555
O1 H1 2.7906 no . 3_555
O1 H1 2.7906 no . 4_555
O2 H19 2.6824 no . .
O2 H19 2.6824 no . 2_555
O2 H19 2.6824 no . 3_555
O2 H19 2.6824 no . 4_555
O3 H1 2.0531 no . 2_555
O3 H1 3.4622 no . 3_555
O3 H15A 3.5298 no . 3_555
O3 H19 2.3858 no . 2_555
O3 H19 2.8163 no . 3_555
O4 H1 2.4015 no . .
O4 H1 2.9341 no . 2_555
O4 H15A 3.0490 no . 2_555
O4 H19 2.8786 no . .
O4 H19 2.3428 no . 2_555
N1 H1 3.3718 no . 4_555
N1 H4 2.7919 no . .
N1 H4 3.0591 no . 2_555
N2 H7 2.7707 no . .
N2 H15C 2.7213 no . .
N2 H17C 3.0827 no . .
N3 H16B 3.4662 no . .
N3 H16B 3.3210 no . 4_555
N3 H19 3.2912 no . 4_555
N3 H22 2.7914 no . .
N3 H22 3.1281 no . 2_555
N4 H15A 3.4057 no . .
N4 H16A 3.1385 no . .
N4 H16B 2.7676 no . .
N4 H25 2.7992 no . .
C1 H8A 3.0699 no . .
C1 H8B 3.2196 no . .
C1 H15C 3.3608 no . .
C1 H17C 3.1750 no . .
C2 H1 3.0918 no . .
C2 H4 3.2513 no . .
C2 H6 3.1499 no . .
C2 H8A 2.8712 no . .
C2 H8B 2.7466 no . .
C2 H15C 3.4606 no . .
C3 H1 3.0629 no . .
C3 H4 2.9258 no . 2_555
C3 H5 3.1792 no . .
C3 H7 3.2747 no . .
C4 H4 2.8113 no . 2_555
C4 H6 3.2726 no . .
C5 H7 3.2849 no . .
C6 H4 3.2973 no . .
C7 H5 3.2549 no . .
C7 H8A 3.2556 no . .
C7 H8B 2.9628 no . .
C8 H1 2.8099 no . .
C8 H7 2.9251 no . .
C8 H15A 3.5753 no . .
C8 H15B 3.5257 no . .
C8 H15C 2.4021 no . .
C8 H17A 3.0043 no . .
C8 H17C 2.7663 no . .
C9 H1 2.6880 no . .
C9 H13 3.2236 no . .
C9 H15A 3.0829 no . .
C9 H15B 3.0953 no . .
C9 H15C 2.5113 no . .
C9 H17A 2.8640 no . .
C9 H17B 3.2999 no . .
C9 H17C 2.7213 no . .
C10 H1 3.2351 no . .
C10 H8A 3.2753 no . .
C10 H8B 2.6265 no . .
C10 H18A 2.5814 no . .
C10 H18B 3.1839 no . .
C10 H19 3.1768 no . .
C11 H13 3.2225 no . .
C11 H15A 2.6893 no . .
C11 H15B 2.6639 no . .
C11 H15C 3.2233 no . .
C11 H16A 2.7597 no . .
C11 H16B 2.8946 no . .
C11 H16C 3.3139 no . .
C11 H19 2.6597 no . .
C12 H18A 3.2562 no . .
C12 H18B 2.6499 no . .
C12 H19 3.0611 no . .
C13 H16A 3.1528 no . .
C13 H16B 3.0109 no . .
C13 H16C 2.4859 no . .
C13 H17A 3.0066 no . .
C13 H17B 2.5207 no . .
C13 H17C 3.1675 no . .
C14 H1 3.0951 no . .
C14 H8A 2.5559 no . .
C14 H8B 3.2147 no . .
C15 H8B 2.6302 no . .
C15 H17B 3.3177 no . 4_555
C15 H18A 2.4420 no . .
C16 H13 2.5733 no . .
C16 H18B 2.7353 no . .
C17 H1 3.5335 no . .
C17 H8A 2.5191 no . .
C17 H13 2.6185 no . .
C17 H15A 3.4352 no . 2_555
C18 H15A 2.8534 no . .
C18 H15B 2.7783 no . .
C18 H16A 2.7488 no . .
C18 H16B 3.0251 no . .
C18 H19 2.7711 no . .
C18 H25 2.9954 no . .
C19 H15A 3.5303 no . .
C19 H16B 2.9214 no . .
C19 H18A 3.0030 no . .
C19 H18B 3.2080 no . .
C20 H16B 3.2866 no . .
C20 H16B 3.5140 no . 4_555
C20 H18A 2.9498 no . .
C20 H18B 2.6721 no . .
C20 H19 3.0849 no . .
C20 H22 3.2339 no . .
C20 H22 3.5959 no . 2_555
C20 H24 3.1823 no . .
C21 H16B 3.0806 no . 4_555
C21 H19 3.0614 no . .
C21 H22 2.8379 no . 2_555
C21 H23 3.1893 no . .
C21 H25 3.2709 no . .
C22 H16B 3.3490 no . 4_555
C22 H22 2.7838 no . 2_555
C22 H24 3.2137 no . .
C23 H22 3.4110 no . 2_555
C23 H25 3.2880 no . .
C24 H22 3.2331 no . .
C25 H18A 3.4607 no . .
C25 H18B 2.9094 no . .
C25 H23 3.2695 no . .
H1 H8A 3.3430 no . .
H1 H8B 3.5569 no . .
H1 H15C 3.5134 no . .
H1 H17C 2.9988 no . .
H4 H4 2.6979 no . 2_555
H4 H4 2.6979 no . 4_555
H4 H5 2.3101 no . .
H5 H6 2.3446 no . .
H6 H7 2.3037 no . .
H7 H8A 2.9757 no . .
H7 H8B 2.5495 no . .
H8A H15C 3.3310 no . .
H8A H17A 2.3478 no . .
H8A H17B 3.4778 no . .
H8A H17C 2.3482 no . .
H8B H15A 3.4127 no . .
H8B H15B 3.0555 no . .
H8B H15C 1.9802 no . .
H13 H15A 3.2220 no . 2_555
H13 H16A 3.3302 no . .
H13 H16B 3.0961 no . .
H13 H16C 2.2400 no . .
H13 H17A 3.1346 no . .
H13 H17B 2.3098 no . .
H13 H17C 3.3763 no . .
H15A H17B 2.7705 no . 4_555
H15A H17C 3.4529 no . 4_555
H15A H18A 2.3523 no . .
H15A H19 3.1611 no . .
H15B H17B 3.4619 no . 4_555
H15B H18A 2.1299 no . .
H15B H18B 3.3347 no . .
H15C H17B 3.2155 no . 4_555
H15C H18A 3.3888 no . .
H16A H18B 2.2463 no . .
H16B H18B 2.9674 no . .
H16B H19 3.1526 no . .
H16B H22 3.5260 no . 2_555
H18A H19 3.2133 no . .
H18A H25 3.2074 no . .
H18B H19 3.5791 no . .
H18B H25 2.5153 no . .
H22 H22 2.8633 no . 2_555
H22 H22 2.8633 no . 4_555
H22 H23 2.2586 no . .
H23 H24 2.3538 no . .
H24 H25 2.3012 no . .
Cl1 H7 2.7886 no . .
Cl1 H7 2.7886 no . 3_655
Cl1 H7 2.7886 no . 10_565
Cl1 H7 2.7886 no . 12_645
Cl1 H8B 2.7609 no . .
Cl1 H8B 2.7609 no . 3_655
Cl1 H8B 2.7609 no . 10_565
Cl1 H8B 2.7609 no . 12_645
Cl1 H15C 3.5312 no . .
Cl1 H15C 3.5312 no . 3_655
Cl1 H15C 3.5312 no . 10_565
Cl1 H15C 3.5312 no . 12_645
Cl2 H18B 2.9809 no . .
Cl2 H18B 2.9809 no . 3_655
Cl2 H18B 2.9809 no . 14_665
Cl2 H18B 2.9809 no . 16_545
Cl2 H25 2.6405 no . .
Cl2 H25 2.6405 no . 3_655
Cl2 H25 2.6405 no . 14_665
Cl2 H25 2.6405 no . 16_545
O5A H6 3.1763 no . 10_565
O5A H6 3.1763 no . 12_645
O5A H15B 2.6803 no . .
O5A H15B 2.6803 no . 3_655
O5A H18A 2.7289 no . .
O5A H18A 2.7289 no . 3_655
O5A H18B 2.8575 no . .
O5A H18B 2.8575 no . 3_655
O5A H24 3.5913 no . 14_665
O5A H24 3.5913 no . 16_545
O5B H6 2.5095 no . 10_565
O5B H15B 3.0892 no . .
O5B H15B 2.6596 no . 3_655
O5B H18A 3.0400 no . .
O5B H18A 2.6599 no . 3_655
O5B H18B 2.7729 no . .
O5B H18B 3.1058 no . 3_655
O5B H24 2.8145 no . 14_665
O5B H25 3.0557 no . 14_665
N2 H17A 3.4937 no . 9_665
C2 H17A 3.5537 no . 9_665
C2 H17B 3.4243 no . 9_665
C3 H17A 3.4919 no . 12_645
C4 H17A 3.1569 no . 12_645
C5 H17A 3.1746 no . 12_645
C5 H23 3.3070 no . 7_554
C5 H23 3.3120 no . 8_554
C6 H17A 3.5383 no . 12_645
C6 H24 3.2837 no . 7_554
C7 H8A 3.4461 no . 12_645
C7 H8B 3.4145 no . 12_645
C7 H15B 3.4945 no . 10_565
C7 H17B 3.3122 no . 9_665
C9 H6 3.2999 no . 10_565
C10 H6 3.3608 no . 10_565
C11 H6 3.4984 no . 10_565
C13 H5 3.2722 no . 10_565
C13 H23 3.4389 no . 15_655
C14 H5 3.5407 no . 10_565
C14 H6 3.5317 no . 10_565
C15 H7 3.3980 no . 12_645
C16 H16A 2.8662 no . 14_665
C16 H16B 3.4520 no . 14_665
C16 H16C 3.2070 no . 14_665
C17 H8A 3.2334 no . 9_665
C17 H17A 3.5392 no . 9_665
C17 H17C 3.1587 no . 9_665
C22 H16C 3.5842 no . 15_645
C23 H5 3.3015 no . 7_555
C23 H5 3.3270 no . 8_555
C23 H13 3.1861 no . 15_645
C23 H16C 3.1092 no . 15_645
C24 H5 3.4698 no . 7_555
C24 H6 3.4445 no . 7_555
C24 H13 3.2960 no . 15_645
C24 H16C 3.2398 no . 15_645
C24 H18A 3.5426 no . 16_545
C25 H25 3.3235 no . 16_545
H4 H17A 3.4284 no . 12_645
H4 H23 3.2178 no . 8_554
H5 C13 3.2722 no . 12_645
H5 C14 3.5407 no . 12_645
H5 C23 3.3015 no . 7_554
H5 C23 3.3270 no . 8_554
H5 C24 3.4698 no . 7_554
H5 H13 3.2737 no . 12_645
H5 H17A 3.4752 no . 12_645
H5 H22 3.3048 no . 8_554
H5 H23 3.2039 no . 7_554
H5 H23 2.5621 no . 8_554
H5 H24 3.5019 no . 7_554
H6 O5A 3.1763 no . 10_565
H6 O5B 2.5095 no . 12_645
H6 C9 3.2999 no . 12_645
H6 C10 3.3608 no . 12_645
H6 C11 3.4984 no . 12_645
H6 C14 3.5317 no . 12_645
H6 C24 3.4445 no . 7_554
H6 H15B 3.2057 no . 10_565
H6 H24 2.8961 no . 7_554
H7 Cl1 2.7886 no . .
H7 C15 3.3980 no . 10_565
H7 H8A 3.5365 no . 12_645
H7 H8B 3.1242 no . 12_645
H7 H15B 2.9616 no . 10_565
H7 H15C 3.0017 no . 10_565
H7 H17B 3.3744 no . 9_665
H8A C7 3.4461 no . 10_565
H8A C17 3.2334 no . 9_665
H8A H7 3.5365 no . 10_565
H8A H17A 3.2115 no . 9_665
H8A H17B 3.1770 no . 9_665
H8A H17C 2.7862 no . 9_665
H8B Cl1 2.7609 no . .
H8B C7 3.4145 no . 10_565
H8B H7 3.1242 no . 10_565
H13 C23 3.1861 no . 15_655
H13 C24 3.2960 no . 15_655
H13 H5 3.2737 no . 10_565
H13 H23 2.7623 no . 15_655
H13 H24 2.9369 no . 15_655
H15B O5A 2.6803 no . .
H15B O5B 3.0892 no . .
H15B O5B 2.6596 no . 3_655
H15B C7 3.4945 no . 12_645
H15B H6 3.2057 no . 12_645
H15B H7 2.9616 no . 12_645
H15B H24 3.3567 no . 16_545
H15C Cl1 3.5312 no . .
H15C H7 3.0017 no . 12_645
H16A C16 2.8662 no . 14_665
H16A H16A 2.1955 no . 14_665
H16A H16B 3.0135 no . 14_665
H16A H16C 2.9759 no . 14_665
H16B C16 3.4520 no . 14_665
H16B H16A 3.0135 no . 14_665
H16B H16C 3.0969 no . 14_665
H16C C16 3.2070 no . 14_665
H16C C22 3.5842 no . 15_655
H16C C23 3.1092 no . 15_655
H16C C24 3.2398 no . 15_655
H16C H16A 2.9759 no . 14_665
H16C H16B 3.0969 no . 14_665
H16C H16C 3.0060 no . 14_665
H16C H23 3.2152 no . 15_655
H16C H24 3.3916 no . 15_655
H17A N2 3.4937 no . 9_665
H17A C2 3.5537 no . 9_665
H17A C3 3.4919 no . 10_565
H17A C4 3.1569 no . 10_565
H17A C5 3.1746 no . 10_565
H17A C6 3.5383 no . 10_565
H17A C17 3.5392 no . 9_665
H17A H4 3.4284 no . 10_565
H17A H5 3.4752 no . 10_565
H17A H8A 3.2115 no . 9_665
H17A H17A 3.5317 no . 9_665
H17A H17C 2.7324 no . 9_665
H17B C2 3.4243 no . 9_665
H17B C7 3.3122 no . 9_665
H17B H7 3.3744 no . 9_665
H17B H8A 3.1770 no . 9_665
H17C C17 3.1587 no . 9_665
H17C H8A 2.7862 no . 9_665
H17C H17A 2.7324 no . 9_665
H17C H17C 2.7156 no . 9_665
H18A O5A 2.7289 no . .
H18A O5B 3.0400 no . .
H18A O5B 2.6599 no . 3_655
H18A C24 3.5426 no . 16_545
H18A H24 2.8065 no . 16_545
H18A H25 3.4507 no . 16_545
H18B Cl2 2.9809 no . .
H18B O5A 2.8575 no . .
H18B O5B 2.7729 no . .
H18B O5B 3.1058 no . 3_655
H22 H5 3.3048 no . 8_555
H23 C5 3.3070 no . 7_555
H23 C5 3.3120 no . 8_555
H23 C13 3.4389 no . 15_645
H23 H4 3.2178 no . 8_555
H23 H5 3.2039 no . 7_555
H23 H5 2.5621 no . 8_555
H23 H13 2.7623 no . 15_645
H23 H16C 3.2152 no . 15_645
H24 O5A 3.5913 no . 14_665
H24 O5B 2.8145 no . 14_665
H24 C6 3.2837 no . 7_555
H24 H5 3.5019 no . 7_555
H24 H6 2.8961 no . 7_555
H24 H13 2.9369 no . 15_645
H24 H15B 3.3567 no . 16_545
H24 H16C 3.3916 no . 15_645
H24 H18A 2.8065 no . 16_545
H25 Cl2 2.6405 no . .
H25 O5B 3.0557 no . 14_665
H25 C25 3.3235 no . 16_545
H25 H18A 3.4507 no . 16_545
H25 H25 2.6964 no . 16_545

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

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