# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_SAC19
_database_code_depnum_ccdc_archive 'CCDC 2125813'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H9 N5 O6 S2, 0.5(Al2 H18 O10), 5(H2 O)'
_chemical_formula_sum            'C14 H28 Al N5 O16 S2'
_chemical_formula_weight         613.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6791(17)
_cell_length_b                   10.859(2)
_cell_length_c                   13.678(3)
_cell_angle_alpha                98.380(6)
_cell_angle_beta                 110.301(6)
_cell_angle_gamma                98.772(6)
_cell_volume                     1301.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9467
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.69

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19801
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.666
_diffrn_reflns_theta_max         25.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4921
_reflns_number_gt                4173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.9112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4921
_refine_ls_number_parameters     457
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.62900(6) 0.09926(5) 0.01725(4) 0.02344(14) Uani 1 1 d . . . . .
S1 S -0.18244(6) 0.78088(5) 0.25182(4) 0.03078(14) Uani 1 1 d D . . . .
N1 N 0.02300(19) 0.65272(16) 0.39927(14) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.11598(19) 0.60184(16) 0.46097(14) 0.0315(4) Uani 1 1 d . . . . .
N3 N 0.26958(19) 0.46180(16) 0.46947(15) 0.0320(4) Uani 1 1 d . . . . .
N4 N 0.32956(19) 0.37997(16) 0.42560(14) 0.0309(4) Uani 1 1 d . . . . .
H4N H 0.310930 0.363281 0.355246 0.037 Uiso 1 1 d R U . . .
N5 N 0.0886(3) 0.4593(3) 0.2035(2) 0.0840(9) Uani 1 1 d . . . . .
O1 O -0.27789(18) 0.87102(15) 0.21721(13) 0.0416(4) Uani 1 1 d D . . . .
O2 O -0.2667(2) 0.65058(15) 0.21032(13) 0.0485(4) Uani 1 1 d D . . . .
O3 O -0.0462(2) 0.80738(18) 0.23022(14) 0.0488(4) Uani 1 1 d D . . . .
S2 S 0.45307(6) 0.18383(5) 0.30763(4) 0.03498(15) Uani 0.497(3) 1 d D U P A 1
O4 O 0.4021(10) 0.2883(5) 0.2619(4) 0.0564(16) Uani 0.497(3) 1 d D U P A 1
O5 O 0.3513(6) 0.0647(6) 0.2616(6) 0.0438(15) Uani 0.497(3) 1 d D U P A 1
O6 O 0.6037(7) 0.1771(8) 0.3074(6) 0.0528(18) Uani 0.497(3) 1 d D U P A 1
S2' S 0.45307(6) 0.18383(5) 0.30763(4) 0.03498(15) Uani 0.182(3) 1 d D U P A 2
O4' O 0.4783(14) 0.3092(11) 0.2803(12) 0.043(3) Uani 0.182(3) 1 d D U P A 2
O5' O 0.2959(12) 0.1201(16) 0.2634(10) 0.065(3) Uani 0.182(3) 1 d D U P A 2
O6' O 0.5551(14) 0.1088(11) 0.2936(10) 0.045(2) Uani 0.182(3) 1 d D U P A 2
S2'' S 0.45307(6) 0.18383(5) 0.30763(4) 0.03498(15) Uani 0.321(3) 1 d D U P A 3
O4'' O 0.5837(12) 0.2184(10) 0.2868(9) 0.047(2) Uani 0.321(3) 1 d D U P A 3
O5'' O 0.3208(9) 0.2346(10) 0.2480(6) 0.059(2) Uani 0.321(3) 1 d D U P A 3
O6'' O 0.3961(12) 0.0416(9) 0.2803(9) 0.050(2) Uani 0.321(3) 1 d D U P A 3
O7 O 0.43459(15) 0.07641(12) 0.01569(11) 0.0248(3) Uani 1 1 d D . . . .
H7A H 0.389(3) 0.132(2) 0.0209(19) 0.037 Uiso 1 1 d D U . . .
O8 O 0.67045(19) 0.27754(14) 0.05526(13) 0.0379(4) Uani 1 1 d D . . . .
H8B H 0.695(3) 0.315(3) 0.1182(13) 0.057 Uiso 1 1 d D U . . .
H8C H 0.642(3) 0.325(2) 0.0126(17) 0.057 Uiso 1 1 d D U . . .
O9 O 0.72180(16) 0.10406(14) 0.16798(11) 0.0291(3) Uani 1 1 d D . . . .
H9C H 0.681(3) 0.135(2) 0.2077(19) 0.044 Uiso 1 1 d D U . . .
H9B H 0.734(3) 0.0322(18) 0.183(2) 0.044 Uiso 1 1 d D U . . .
O10 O 0.81829(17) 0.09591(16) 0.00822(13) 0.0383(4) Uani 1 1 d D . . . .
H10B H 0.885(3) 0.067(3) 0.052(2) 0.057 Uiso 1 1 d D U . . .
H10C H 0.859(3) 0.153(2) -0.014(2) 0.057 Uiso 1 1 d D U . . .
O11 O 0.56876(18) 0.11816(14) -0.12922(11) 0.0326(3) Uani 1 1 d D . . . .
H11B H 0.585(3) 0.066(2) -0.1731(19) 0.049 Uiso 1 1 d D U . . .
H11C H 0.482(2) 0.132(3) -0.162(2) 0.049 Uiso 1 1 d D U . . .
O12 O 0.7612(3) 0.40678(17) 0.25237(16) 0.0585(5) Uani 1 1 d D . . . .
H12B H 0.759(4) 0.4851(18) 0.253(3) 0.088 Uiso 1 1 d D U . . .
H12C H 0.686(3) 0.378(3) 0.268(3) 0.088 Uiso 1 1 d D U . . .
O13 O 0.2995(3) 0.2906(2) 0.04594(18) 0.0697(6) Uani 1 1 d D . . . .
H13B H 0.2002(18) 0.277(4) 0.022(3) 0.105 Uiso 1 1 d D U . . .
H13C H 0.321(4) 0.289(4) 0.1134(16) 0.105 Uiso 1 1 d D U . . .
O14 O 0.5785(3) 0.4298(2) -0.07642(19) 0.0719(6) Uani 1 1 d D . . . .
H14B H 0.610(5) 0.5118(19) -0.065(3) 0.108 Uiso 1 1 d D U . . .
H14C H 0.479(2) 0.414(4) -0.107(3) 0.108 Uiso 1 1 d D U . . .
O15 O 0.9613(5) 0.2931(3) -0.0534(4) 0.1252(13) Uani 1 1 d D . . . .
H15C H 1.001(7) 0.310(3) -0.103(4) 0.188 Uiso 1 1 d D U . . .
H15B H 0.964(7) 0.378(2) -0.030(4) 0.188 Uiso 1 1 d D U . . .
O16 O 1.0259(2) 0.0044(2) 0.13692(18) 0.0640(6) Uani 1 1 d D . . . .
H16A H 1.013(4) -0.057(3) 0.171(3) 0.096 Uiso 1 1 d D U . . .
H16B H 1.122(2) 0.030(4) 0.161(3) 0.096 Uiso 1 1 d D U . . .
C1 C -0.0292(2) 0.74421(18) 0.45443(16) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.0111(2) 0.7700(2) 0.56490(17) 0.0321(4) Uani 1 1 d . . . . .
H2A H 0.077774 0.727751 0.606658 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0477(2) 0.8580(2) 0.61215(18) 0.0363(5) Uani 1 1 d . . . . .
H3A H -0.021671 0.873947 0.685667 0.044 Uiso 1 1 calc R U . . .
C4 C -0.1452(2) 0.9228(2) 0.55101(18) 0.0355(5) Uani 1 1 d . . . . .
H4A H -0.183970 0.982424 0.583647 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1852(2) 0.89951(19) 0.44184(17) 0.0306(4) Uani 1 1 d . . . . .
H5A H -0.250709 0.943507 0.401120 0.037 Uiso 1 1 calc R U . . .
C6 C -0.1279(2) 0.81033(17) 0.39255(15) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.1704(2) 0.51402(19) 0.40737(18) 0.0320(4) Uani 1 1 d . . . . .
C8 C 0.1212(3) 0.4863(2) 0.2928(2) 0.0458(6) Uani 1 1 d . . . . .
C9 C 0.4316(2) 0.31986(17) 0.49104(16) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.4738(2) 0.3494(2) 0.60126(17) 0.0330(5) Uani 1 1 d . . . . .
H10A H 0.434810 0.410536 0.631943 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5731(3) 0.2888(2) 0.66552(18) 0.0403(5) Uani 1 1 d . . . . .
H11A H 0.600768 0.309702 0.739136 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6317(3) 0.1975(2) 0.6215(2) 0.0457(6) Uani 1 1 d . . . . .
H12A H 0.698158 0.156635 0.665167 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5912(3) 0.1674(2) 0.51246(19) 0.0397(5) Uani 1 1 d . . . . .
H13A H 0.630652 0.105673 0.482822 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4924(2) 0.22764(18) 0.44614(16) 0.0275(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O7 1.8494(15) 2_655 ?
Al1 O7 1.8524(14) . ?
Al1 O8 1.8720(16) . ?
Al1 O10 1.8839(16) . ?
Al1 O9 1.9313(15) . ?
Al1 O11 1.9343(16) . ?
Al1 Al1 2.8898(12) 2_655 ?
S1 O2 1.4429(17) . ?
S1 O3 1.4449(17) . ?
S1 O1 1.4639(15) . ?
S1 C6 1.775(2) . ?
N1 N2 1.260(2) . ?
N1 C1 1.418(2) . ?
N2 C7 1.394(3) . ?
N3 C7 1.306(3) . ?
N3 N4 1.315(2) . ?
N4 C9 1.399(3) . ?
N4 H4N 0.9001 . ?
N5 C8 1.130(4) . ?
S2 O5 1.409(6) . ?
S2 O4 1.444(4) . ?
S2 O6 1.472(6) . ?
S2 C14 1.773(2) . ?
S2' O6' 1.417(8) . ?
S2' O5' 1.441(9) . ?
S2' O4' 1.471(11) . ?
S2' C14 1.773(2) . ?
S2'' O4'' 1.399(10) . ?
S2'' O5'' 1.494(6) . ?
S2'' O6'' 1.503(9) . ?
S2'' C14 1.773(2) . ?
O7 H7A 0.805(17) . ?
O8 H8B 0.830(16) . ?
O8 H8C 0.841(16) . ?
O9 H9C 0.837(17) . ?
O9 H9B 0.848(17) . ?
O10 H10B 0.852(13) . ?
O10 H10C 0.836(13) . ?
O11 H11B 0.835(17) . ?
O11 H11C 0.850(17) . ?
O12 H12B 0.852(18) . ?
O12 H12C 0.854(18) . ?
O13 H13B 0.882(15) . ?
O13 H13C 0.876(18) . ?
O14 H14B 0.868(19) . ?
O14 H14C 0.884(19) . ?
O15 H15C 0.914(19) . ?
O15 H15B 0.919(19) . ?
O16 H16A 0.885(19) . ?
O16 H16B 0.856(19) . ?
C1 C2 1.396(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.377(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9300 . ?
C7 C8 1.440(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.406(3) . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Al1 O7 77.36(7) 2_655 . ?
O7 Al1 O8 172.28(7) 2_655 . ?
O7 Al1 O8 95.10(7) . . ?
O7 Al1 O10 94.11(7) 2_655 . ?
O7 Al1 O10 171.20(7) . . ?
O8 Al1 O10 93.48(8) . . ?
O7 Al1 O9 92.53(6) 2_655 . ?
O7 Al1 O9 94.34(6) . . ?
O8 Al1 O9 86.35(7) . . ?
O10 Al1 O9 88.12(7) . . ?
O7 Al1 O11 95.50(7) 2_655 . ?
O7 Al1 O11 94.14(7) . . ?
O8 Al1 O11 86.60(7) . . ?
O10 Al1 O11 84.45(7) . . ?
O9 Al1 O11 169.42(7) . . ?
O7 Al1 Al1 38.71(4) 2_655 2_655 ?
O7 Al1 Al1 38.64(4) . 2_655 ?
O8 Al1 Al1 133.72(6) . 2_655 ?
O10 Al1 Al1 132.79(6) . 2_655 ?
O9 Al1 Al1 94.40(5) . 2_655 ?
O11 Al1 Al1 96.17(5) . 2_655 ?
O2 S1 O3 114.22(11) . . ?
O2 S1 O1 111.47(10) . . ?
O3 S1 O1 111.32(10) . . ?
O2 S1 C6 107.03(9) . . ?
O3 S1 C6 107.27(10) . . ?
O1 S1 C6 104.91(9) . . ?
N2 N1 C1 112.89(17) . . ?
N1 N2 C7 113.16(18) . . ?
C7 N3 N4 118.54(19) . . ?
N3 N4 C9 119.00(17) . . ?
N3 N4 H4N 122.8 . . ?
C9 N4 H4N 118.1 . . ?
O5 S2 O4 114.7(4) . . ?
O5 S2 O6 111.3(4) . . ?
O4 S2 O6 110.6(4) . . ?
O5 S2 C14 111.3(3) . . ?
O4 S2 C14 106.5(2) . . ?
O6 S2 C14 101.6(3) . . ?
O6' S2' O5' 115.9(8) . . ?
O6' S2' O4' 113.6(8) . . ?
O5' S2' O4' 112.5(8) . . ?
O6' S2' C14 108.2(5) . . ?
O5' S2' C14 103.4(5) . . ?
O4' S2' C14 101.6(6) . . ?
O4'' S2'' O5'' 115.9(5) . . ?
O4'' S2'' O6'' 111.6(7) . . ?
O5'' S2'' O6'' 104.8(5) . . ?
O4'' S2'' C14 110.5(5) . . ?
O5'' S2'' C14 108.9(3) . . ?
O6'' S2'' C14 104.3(5) . . ?
Al1 O7 Al1 102.64(7) 2_655 . ?
Al1 O7 H7A 130.8(17) 2_655 . ?
Al1 O7 H7A 126.1(17) . . ?
Al1 O8 H8B 120.8(19) . . ?
Al1 O8 H8C 124.7(18) . . ?
H8B O8 H8C 112(2) . . ?
Al1 O9 H9C 117.6(18) . . ?
Al1 O9 H9B 114.1(18) . . ?
H9C O9 H9B 106(3) . . ?
Al1 O10 H10B 123(2) . . ?
Al1 O10 H10C 120(2) . . ?
H10B O10 H10C 111(3) . . ?
Al1 O11 H11B 118.9(19) . . ?
Al1 O11 H11C 121.0(19) . . ?
H11B O11 H11C 106(3) . . ?
H12B O12 H12C 104(2) . . ?
H13B O13 H13C 101(2) . . ?
H14B O14 H14C 107(4) . . ?
H15C O15 H15B 93(2) . . ?
H16A O16 H16B 103(4) . . ?
C2 C1 C6 119.36(18) . . ?
C2 C1 N1 123.66(17) . . ?
C6 C1 N1 116.98(17) . . ?
C3 C2 C1 120.11(19) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.30(19) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.11(19) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.67(18) . . ?
C5 C6 S1 119.29(15) . . ?
C1 C6 S1 121.04(15) . . ?
N3 C7 N2 114.52(19) . . ?
N3 C7 C8 123.76(19) . . ?
N2 C7 C8 121.71(18) . . ?
N5 C8 C7 175.6(3) . . ?
C10 C9 N4 120.73(17) . . ?
C10 C9 C14 118.89(18) . . ?
N4 C9 C14 120.37(18) . . ?
C11 C10 C9 120.59(19) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C9 119.40(19) . . ?
C13 C14 S2 116.79(15) . . ?
C9 C14 S2 123.81(15) . . ?
C13 C14 S2'' 116.79(15) . . ?
C9 C14 S2'' 123.81(15) . . ?
C13 C14 S2' 116.79(15) . . ?
C9 C14 S2' 123.81(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C7 -178.57(16) . . . . ?
C7 N3 N4 C9 -177.63(18) . . . . ?
O7 Al1 O7 Al1 0.0 2_655 . . 2_655 ?
O8 Al1 O7 Al1 -178.34(7) . . . 2_655 ?
O9 Al1 O7 Al1 -91.62(7) . . . 2_655 ?
O11 Al1 O7 Al1 94.72(7) . . . 2_655 ?
N2 N1 C1 C2 -3.5(3) . . . . ?
N2 N1 C1 C6 177.09(17) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 C3 -178.28(19) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 S1 179.41(16) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
N1 C1 C6 C5 178.79(17) . . . . ?
C2 C1 C6 S1 179.98(15) . . . . ?
N1 C1 C6 S1 -0.6(2) . . . . ?
O2 S1 C6 C5 -115.17(17) . . . . ?
O3 S1 C6 C5 121.83(16) . . . . ?
O1 S1 C6 C5 3.36(18) . . . . ?
O2 S1 C6 C1 64.20(18) . . . . ?
O3 S1 C6 C1 -58.79(18) . . . . ?
O1 S1 C6 C1 -177.26(15) . . . . ?
N4 N3 C7 N2 -178.42(17) . . . . ?
N4 N3 C7 C8 0.7(3) . . . . ?
N1 N2 C7 N3 178.57(17) . . . . ?
N1 N2 C7 C8 -0.5(3) . . . . ?
N3 N4 C9 C10 -2.4(3) . . . . ?
N3 N4 C9 C14 177.10(17) . . . . ?
N4 C9 C10 C11 179.21(19) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C12 C13 C14 S2 178.29(19) . . . . ?
C12 C13 C14 S2'' 178.29(19) . . . . ?
C12 C13 C14 S2' 178.29(19) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
N4 C9 C14 C13 -178.73(19) . . . . ?
C10 C9 C14 S2 -178.12(15) . . . . ?
N4 C9 C14 S2 2.3(3) . . . . ?
C10 C9 C14 S2'' -178.12(15) . . . . ?
N4 C9 C14 S2'' 2.3(3) . . . . ?
C10 C9 C14 S2' -178.12(15) . . . . ?
N4 C9 C14 S2' 2.3(3) . . . . ?
O5 S2 C14 C13 76.7(3) . . . . ?
O4 S2 C14 C13 -157.6(4) . . . . ?
O6 S2 C14 C13 -41.8(4) . . . . ?
O5 S2 C14 C9 -104.3(3) . . . . ?
O4 S2 C14 C9 21.3(4) . . . . ?
O6 S2 C14 C9 137.2(4) . . . . ?
O4'' S2'' C14 C13 -64.3(5) . . . . ?
O5'' S2'' C14 C13 167.3(5) . . . . ?
O6'' S2'' C14 C13 55.8(5) . . . . ?
O4'' S2'' C14 C9 114.7(5) . . . . ?
O5'' S2'' C14 C9 -13.8(5) . . . . ?
O6'' S2'' C14 C9 -125.2(5) . . . . ?
O6' S2' C14 C13 -10.4(6) . . . . ?
O5' S2' C14 C13 113.0(8) . . . . ?
O4' S2' C14 C13 -130.3(6) . . . . ?
O6' S2' C14 C9 168.5(6) . . . . ?
O5' S2' C14 C9 -68.0(8) . . . . ?
O4' S2' C14 C9 48.7(6) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2125829'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Fe N10 O16 S4, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Fe N10 O18 S4'
_chemical_formula_weight         978.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.4924(12)
_cell_length_b                   6.7910(4)
_cell_length_c                   14.9191(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.212(2)
_cell_angle_gamma                90
_cell_volume                     2466.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4802
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.65

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12389
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2546
_reflns_number_gt                1913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+3.8350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2546
_refine_ls_number_parameters     203
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.0381(2) Uani 1 4 d S T P . .
S1 S 0.10940(3) 0.500000 0.37423(7) 0.0468(3) Uani 1 2 d S T P . .
S2 S 0.37739(4) 0.500000 0.15452(7) 0.0544(3) Uani 1 2 d S T P . .
N1 N 0.23581(10) 0.500000 0.4550(2) 0.0348(6) Uani 1 2 d S T P A .
H1N H 0.2157(15) 0.500000 0.396(3) 0.042 Uiso 1 2 d S U P . .
N2 N 0.28972(10) 0.500000 0.48315(19) 0.0338(6) Uani 1 2 d S T P . .
N3 N 0.27750(10) 0.500000 0.31680(19) 0.0362(6) Uani 1 2 d S T P . .
N4 N 0.30618(11) 0.500000 0.26619(19) 0.0386(7) Uani 1 2 d S T P . .
N5 N 0.41485(11) 0.500000 0.4755(2) 0.0449(7) Uani 1 2 d S T P . .
O1 O 0.1364(3) 0.500000 0.3067(5) 0.059(3) Uani 0.428(7) 2 d S T P A 1
O2 O 0.0740(2) 0.3257(9) 0.3574(3) 0.068(2) Uani 0.428(7) 1 d . . P A 1
O1' O 0.05697(17) 0.500000 0.3775(4) 0.0630(19) Uani 0.572(7) 2 d S T P A 2
O2' O 0.12415(17) 0.3269(9) 0.3358(3) 0.094(3) Uani 0.572(7) 1 d . . P A 2
O3 O 0.39494(8) 0.6775(4) 0.21245(14) 0.0646(6) Uani 1 1 d D . . . .
O4 O 0.39211(13) 0.500000 0.0706(2) 0.0920(13) Uani 1 2 d S T P . .
O5 O 0.48152(7) 0.7233(3) 0.39387(13) 0.0574(5) Uani 1 1 d D . . . .
H5A H 0.5054(10) 0.780(5) 0.381(2) 0.086 Uiso 1 1 d D U . . .
H5B H 0.4538(9) 0.704(6) 0.3407(17) 0.086 Uiso 1 1 d D U . . .
O6 O 0.4453(2) 1.000000 0.1601(4) 0.1246(17) Uani 1 2 d DS T P . .
H6A H 0.4372(18) 0.9000(15) 0.189(3) 0.187 Uiso 1 1 d D U . . .
C1 C 0.21339(13) 0.500000 0.5255(2) 0.0331(7) Uani 1 2 d S T P . .
C2 C 0.15620(13) 0.500000 0.4978(2) 0.0357(7) Uani 1 2 d S T P A .
C3 C 0.13509(15) 0.500000 0.5694(3) 0.0484(9) Uani 1 2 d S T P . .
H3 H 0.097232 0.500000 0.551087 0.058 Uiso 1 2 calc R U P A .
C4 C 0.16891(18) 0.500000 0.6665(3) 0.0571(11) Uani 1 2 d S T P A .
H4 H 0.154053 0.500000 0.713540 0.069 Uiso 1 2 calc R U P . .
C5 C 0.22539(17) 0.500000 0.6942(3) 0.0515(10) Uani 1 2 d S T P . .
H5 H 0.248514 0.500000 0.760006 0.062 Uiso 1 2 calc R U P A .
C6 C 0.24738(15) 0.500000 0.6243(2) 0.0440(9) Uani 1 2 d S T P A .
H6 H 0.285302 0.500000 0.643452 0.053 Uiso 1 2 calc R U P . .
C7 C 0.30971(12) 0.500000 0.4164(2) 0.0325(7) Uani 1 2 d S T P . .
C8 C 0.36863(13) 0.500000 0.4508(2) 0.0361(8) Uani 1 2 d S T P . .
C9 C 0.27525(13) 0.500000 0.1639(2) 0.0422(8) Uani 1 2 d S T P . .
C10 C 0.30446(14) 0.500000 0.1044(2) 0.0435(9) Uani 1 2 d S T P . .
C11 C 0.27684(17) 0.500000 0.0039(3) 0.0575(11) Uani 1 2 d S T P . .
H11 H 0.296430 0.500000 -0.035946 0.069 Uiso 1 2 calc R U P . .
C12 C 0.22022(18) 0.500000 -0.0370(3) 0.0687(13) Uani 1 2 d S T P . .
H12 H 0.201689 0.500000 -0.104483 0.082 Uiso 1 2 calc R U P . .
C13 C 0.19122(18) 0.500000 0.0209(3) 0.0725(14) Uani 1 2 d S T P . .
H13 H 0.153039 0.500000 -0.007529 0.087 Uiso 1 2 calc R U P . .
C14 C 0.21810(15) 0.500000 0.1219(3) 0.0613(12) Uani 1 2 d S T P . .
H14 H 0.198093 0.500000 0.160975 0.074 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 2.106(2) 6_565 ?
Fe1 O5 2.106(2) 2_656 ?
Fe1 O5 2.106(2) 5_666 ?
Fe1 O5 2.106(2) . ?
Fe1 N5 2.138(3) 5_666 ?
Fe1 N5 2.138(3) . ?
S1 O1' 1.409(5) . ?
S1 O2' 1.428(4) 6_565 ?
S1 O2' 1.428(4) . ?
S1 O1 1.448(6) . ?
S1 O2 1.469(5) 6_565 ?
S1 O2 1.469(5) . ?
S1 C2 1.770(3) . ?
S2 O3 1.449(2) 6_565 ?
S2 O3 1.449(2) . ?
S2 O4 1.451(3) . ?
S2 C10 1.776(4) . ?
N1 N2 1.320(3) . ?
N1 C1 1.398(4) . ?
N1 H1N 0.83(4) . ?
N2 C7 1.298(4) . ?
N3 N4 1.265(4) . ?
N3 C7 1.392(4) . ?
N4 C9 1.419(4) . ?
N5 C8 1.131(4) . ?
O5 H5A 0.823(17) . ?
O5 H5B 0.852(17) . ?
O6 H6A 0.874(16) . ?
O6 H6A 0.874(16) 6_575 ?
C1 C6 1.392(5) . ?
C1 C2 1.404(4) . ?
C2 C3 1.387(5) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.438(4) . ?
C9 C10 1.389(5) . ?
C9 C14 1.392(5) . ?
C10 C11 1.385(5) . ?
C11 C12 1.379(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Fe1 O5 180.0 6_565 2_656 ?
O5 Fe1 O5 87.89(12) 6_565 5_666 ?
O5 Fe1 O5 92.11(12) 2_656 5_666 ?
O5 Fe1 O5 92.11(12) 6_565 . ?
O5 Fe1 O5 87.89(12) 2_656 . ?
O5 Fe1 O5 180.0 5_666 . ?
O5 Fe1 N5 92.62(7) 6_565 5_666 ?
O5 Fe1 N5 87.38(7) 2_656 5_666 ?
O5 Fe1 N5 87.38(7) 5_666 5_666 ?
O5 Fe1 N5 92.62(7) . 5_666 ?
O5 Fe1 N5 87.38(7) 6_565 . ?
O5 Fe1 N5 92.62(7) 2_656 . ?
O5 Fe1 N5 92.62(7) 5_666 . ?
O5 Fe1 N5 87.38(7) . . ?
N5 Fe1 N5 180.0 5_666 . ?
O1' S1 O2' 116.3(2) . . ?
O2' S1 O2' 110.8(5) 6_565 . ?
O1 S1 O2 109.8(3) . 6_565 ?
O1 S1 O2 109.8(3) . . ?
O2 S1 O2 107.4(5) 6_565 . ?
O1' S1 C2 105.0(3) . . ?
O2' S1 C2 103.16(17) 6_565 . ?
O2' S1 C2 103.16(17) . . ?
O1 S1 C2 112.9(3) . . ?
O2 S1 C2 108.4(2) 6_565 . ?
O2 S1 C2 108.4(2) . . ?
O3 S2 O3 112.58(17) 6_565 . ?
O3 S2 O4 112.50(10) 6_565 . ?
O3 S2 O4 112.49(10) . . ?
O3 S2 C10 106.95(10) 6_565 . ?
O3 S2 C10 106.95(10) . . ?
O4 S2 C10 104.72(17) . . ?
N2 N1 C1 119.2(3) . . ?
N2 N1 H1N 120(2) . . ?
C1 N1 H1N 121(2) . . ?
C7 N2 N1 118.2(3) . . ?
N4 N3 C7 112.2(2) . . ?
N3 N4 C9 114.4(3) . . ?
C8 N5 Fe1 171.7(3) . . ?
Fe1 O5 H5A 123(2) . . ?
Fe1 O5 H5B 117(2) . . ?
H5A O5 H5B 109(2) . . ?
H6A O6 H6A 102(3) . 6_575 ?
C6 C1 N1 120.5(3) . . ?
C6 C1 C2 119.0(3) . . ?
N1 C1 C2 120.5(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 S1 118.2(3) . . ?
C1 C2 S1 122.6(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N2 C7 N3 123.7(3) . . ?
N2 C7 C8 116.1(3) . . ?
N3 C7 C8 120.2(3) . . ?
N5 C8 C7 178.3(4) . . ?
C10 C9 C14 119.5(3) . . ?
C10 C9 N4 117.2(3) . . ?
C14 C9 N4 123.3(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 S2 118.6(3) . . ?
C9 C10 S2 121.2(3) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C7 180.000(1) . . . . ?
C7 N3 N4 C9 180.000(0) . . . . ?
N2 N1 C1 C6 0.000(1) . . . . ?
N2 N1 C1 C2 180.000(1) . . . . ?
C6 C1 C2 C3 0.000(1) . . . . ?
N1 C1 C2 C3 180.000(1) . . . . ?
C6 C1 C2 S1 180.000(1) . . . . ?
N1 C1 C2 S1 0.000(1) . . . . ?
O1' S1 C2 C3 0.000(1) . . . . ?
O2' S1 C2 C3 122.3(3) 6_565 . . . ?
O2' S1 C2 C3 -122.3(3) . . . . ?
O1 S1 C2 C3 180.000(1) . . . . ?
O2 S1 C2 C3 58.1(3) 6_565 . . . ?
O2 S1 C2 C3 -58.1(3) . . . . ?
O1' S1 C2 C1 180.000(1) . . . . ?
O2' S1 C2 C1 -57.7(3) 6_565 . . . ?
O2' S1 C2 C1 57.7(3) . . . . ?
O1 S1 C2 C1 0.000(1) . . . . ?
O2 S1 C2 C1 -121.9(3) 6_565 . . . ?
O2 S1 C2 C1 121.9(3) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
S1 C2 C3 C4 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C5 C6 C1 0.000(1) . . . . ?
N1 C1 C6 C5 180.000(1) . . . . ?
C2 C1 C6 C5 0.000(1) . . . . ?
N1 N2 C7 N3 0.000(1) . . . . ?
N1 N2 C7 C8 180.000(1) . . . . ?
N4 N3 C7 N2 180.000(0) . . . . ?
N4 N3 C7 C8 0.000(1) . . . . ?
N3 N4 C9 C10 180.000(0) . . . . ?
N3 N4 C9 C14 0.000(0) . . . . ?
C14 C9 C10 C11 0.000(0) . . . . ?
N4 C9 C10 C11 180.000(0) . . . . ?
C14 C9 C10 S2 180.000(0) . . . . ?
N4 C9 C10 S2 0.000(0) . . . . ?
O3 S2 C10 C11 -119.58(9) 6_565 . . . ?
O3 S2 C10 C11 119.58(9) . . . . ?
O4 S2 C10 C11 0.000(0) . . . . ?
O3 S2 C10 C9 60.42(9) 6_565 . . . ?
O3 S2 C10 C9 -60.42(9) . . . . ?
O4 S2 C10 C9 180.000(0) . . . . ?
C9 C10 C11 C12 0.000(0) . . . . ?
S2 C10 C11 C12 180.000(0) . . . . ?
C10 C11 C12 C13 0.000(0) . . . . ?
C11 C12 C13 C14 0.000(0) . . . . ?
C12 C13 C14 C9 0.000(0) . . . . ?
C10 C9 C14 C13 0.000(0) . . . . ?
N4 C9 C14 C13 180.000(0) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2125830'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT232_I                   
;
PROBLEM: 
ALERT_2_B Hirshfeld Test Diff (M-X)  Cu3 --O5W . 21.0 s.u.  
ALERT_2_B Hirshfeld Test Diff (M-X)  Cu4 --O6W . 14.0 s.u.  
RESPONSE: Atom assignement is correct. This is likely due to
a disorder of water molecules
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H12 Cu N5 O8 S2), C4 H20 Cu N4 O2'
_chemical_formula_sum            'C32 H44 Cu3 N14 O18 S4'
_chemical_formula_weight         1231.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8652(7)
_cell_length_b                   17.5151(17)
_cell_length_c                   20.2578(19)
_cell_angle_alpha                74.458(3)
_cell_angle_beta                 89.112(3)
_cell_angle_gamma                85.783(3)
_cell_volume                     2340.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.86

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             1258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.617
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37912
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10370
_reflns_number_gt                7869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+2.2700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10370
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45385(5) 0.73219(2) 0.51353(2) 0.02848(9) Uani 1 1 d . . . . .
Cu2 Cu -0.00801(6) 0.23890(2) 0.98237(2) 0.03309(10) Uani 1 1 d . . . . .
Cu3 Cu 1.000000 1.000000 0.500000 0.05384(18) Uani 1 2 d S . P . .
Cu4 Cu 0.500000 0.500000 1.000000 0.0590(2) Uani 1 2 d S . P . .
S1A S 0.60596(11) 0.85712(4) 0.39313(4) 0.03424(17) Uani 1 1 d . . . . .
S1B S 0.07026(11) 0.29136(5) 1.11071(4) 0.03592(18) Uani 1 1 d . . . . .
S2A S 0.34618(11) 0.75676(4) 0.65414(4) 0.03329(17) Uani 1 1 d . . . . .
S2B S -0.19305(12) 0.34420(4) 0.85239(4) 0.03591(17) Uani 1 1 d . . . . .
O1A O 0.4605(3) 0.83783(12) 0.44824(11) 0.0414(5) Uani 1 1 d . . . . .
O1B O 0.0749(3) 0.31179(12) 1.03496(10) 0.0368(5) Uani 1 1 d . . . . .
O2A O 0.5634(4) 0.93563(13) 0.34947(13) 0.0547(6) Uani 1 1 d . . . . .
O2B O 0.1584(4) 0.35142(14) 1.13470(13) 0.0500(6) Uani 1 1 d . . . . .
O3A O 0.8029(3) 0.84263(13) 0.42006(12) 0.0457(6) Uani 1 1 d . . . . .
O3B O -0.1211(3) 0.27333(16) 1.13765(13) 0.0542(6) Uani 1 1 d . . . . .
O4A O 0.3524(3) 0.79197(11) 0.57838(10) 0.0346(5) Uani 1 1 d . . . . .
O4B O -0.0483(4) 0.33625(12) 0.90783(11) 0.0451(6) Uani 1 1 d . . . . .
O5A O 0.2395(4) 0.81160(14) 0.68552(12) 0.0496(6) Uani 1 1 d . . . . .
O5B O -0.1845(4) 0.41825(14) 0.80178(12) 0.0548(6) Uani 1 1 d . . . . .
O6A O 0.5363(3) 0.72729(15) 0.68214(11) 0.0454(6) Uani 1 1 d . . . . .
O6B O -0.3858(3) 0.32807(14) 0.88023(12) 0.0452(5) Uani 1 1 d . . . . .
O1W O 0.1016(3) 0.72326(14) 0.47776(12) 0.0462(6) Uani 1 1 d . . . . .
H1E H 0.011409 0.756972 0.457701 0.069 Uiso 1 1 d R U . . .
H1F H 0.092699 0.681292 0.464811 0.069 Uiso 1 1 d R U . . .
O2W O 0.7684(3) 0.72691(15) 0.56638(12) 0.0497(6) Uani 1 1 d . . . . .
H2E H 0.753608 0.712478 0.609584 0.075 Uiso 1 1 d R U . . .
H2F H 0.881828 0.706958 0.560434 0.075 Uiso 1 1 d R U . . .
O3W O -0.3432(4) 0.24843(18) 1.03336(14) 0.0632(7) Uani 1 1 d . . . . .
H3E H -0.334535 0.241066 1.076493 0.095 Uiso 1 1 d R U . . .
H3F H -0.459135 0.240495 1.024143 0.095 Uiso 1 1 d R U . . .
O4W O 0.3446(3) 0.21998(13) 0.95208(12) 0.0460(6) Uani 1 1 d . . . . .
H4E H 0.347277 0.172473 0.948983 0.069 Uiso 1 1 d R U . . .
H4F H 0.420117 0.249793 0.924813 0.069 Uiso 1 1 d R U . . .
O5W O 0.6593(5) 1.0313(2) 0.4545(2) 0.0951(11) Uani 1 1 d . . . . .
H5E H 0.639771 1.082564 0.439653 0.143 Uiso 1 1 d R U . . .
H5F H 0.623321 1.012985 0.421863 0.143 Uiso 1 1 d R U . . .
O6W O 0.1649(5) 0.5271(2) 1.0352(2) 0.0956(11) Uani 1 1 d . . . . .
H6E H 0.115710 0.568580 1.045526 0.143 Uiso 1 1 d R U . . .
H6F H 0.130320 0.487020 1.065137 0.143 Uiso 1 1 d R U . . .
N1A N 0.5775(3) 0.67637(13) 0.44887(11) 0.0248(5) Uani 1 1 d . . . . .
N1B N 0.0465(3) 0.14472(13) 1.05942(11) 0.0266(5) Uani 1 1 d . . . . .
N2A N 0.6650(3) 0.60614(13) 0.46843(11) 0.0262(5) Uani 1 1 d . . . . .
N2B N -0.0419(3) 0.08019(13) 1.07052(11) 0.0275(5) Uani 1 1 d . . . . .
N3A N 0.5108(3) 0.56392(13) 0.58177(11) 0.0262(5) Uani 1 1 d . . . . .
N3B N -0.1786(3) 0.10381(13) 0.95459(11) 0.0272(5) Uani 1 1 d . . . . .
N4A N 0.4097(3) 0.62916(13) 0.57817(11) 0.0243(5) Uani 1 1 d . . . . .
N4B N -0.1036(3) 0.17064(13) 0.92806(11) 0.0266(5) Uani 1 1 d . . . . .
N5A N 0.8431(4) 0.42523(16) 0.55834(16) 0.0468(7) Uani 1 1 d . . . . .
N5B N -0.3356(4) -0.06067(16) 1.06160(15) 0.0454(7) Uani 1 1 d . . . . .
N6A N 1.0700(5) 1.10671(18) 0.4423(2) 0.0647(10) Uani 1 1 d . . . . .
H6C H 0.957734 1.136547 0.429249 0.078 Uiso 1 1 d R U . . .
H6D H 1.159814 1.114177 0.471399 0.078 Uiso 1 1 d R U . . .
N6B N 0.5374(6) 0.4144(2) 1.0886(2) 0.0789(12) Uani 1 1 d . . . . .
H6G H 0.421620 0.392714 1.097147 0.095 Uiso 1 1 d R U . . .
H6H H 0.645810 0.381144 1.093787 0.095 Uiso 1 1 d R U . . .
N7A N 1.0884(5) 0.9611(2) 0.4188(2) 0.0700(11) Uani 1 1 d . . . . .
H7A H 1.018638 0.924471 0.408123 0.084 Uiso 1 1 d R U . . .
H7B H 1.212067 0.939971 0.419113 0.084 Uiso 1 1 d R U . . .
N7B N 0.6242(5) 0.5685(2) 1.0509(2) 0.0721(11) Uani 1 1 d . . . . .
H7C H 0.532126 0.603586 1.059946 0.086 Uiso 1 1 d R U . . .
H7D H 0.714426 0.595136 1.023016 0.086 Uiso 1 1 d R U . . .
C1A C 0.5837(4) 0.70697(17) 0.37587(14) 0.0280(6) Uani 1 1 d . . . . .
C1B C 0.1962(4) 0.13899(17) 1.10910(13) 0.0302(6) Uani 1 1 d . . . . .
C2A C 0.5830(4) 0.78831(18) 0.34475(14) 0.0313(6) Uani 1 1 d . . . . .
C2B C 0.2239(5) 0.20367(18) 1.13606(14) 0.0342(7) Uani 1 1 d . . . . .
C3A C 0.5856(5) 0.8161(2) 0.27390(16) 0.0455(8) Uani 1 1 d . . . . .
H3A H 0.582747 0.870391 0.253250 0.055 Uiso 1 1 calc R U . . .
C3B C 0.3713(6) 0.1970(2) 1.18394(17) 0.0484(9) Uani 1 1 d . . . . .
H3B H 0.388099 0.239052 1.202775 0.058 Uiso 1 1 calc R U . . .
C4A C 0.5925(6) 0.7635(3) 0.23410(17) 0.0568(10) Uani 1 1 d . . . . .
H4A H 0.595539 0.782409 0.186620 0.068 Uiso 1 1 calc R U . . .
C4B C 0.4921(6) 0.1289(2) 1.2036(2) 0.0617(11) Uani 1 1 d . . . . .
H4B H 0.591570 0.125205 1.235182 0.074 Uiso 1 1 calc R U . . .
C5A C 0.5949(5) 0.6834(2) 0.26398(17) 0.0508(9) Uani 1 1 d . . . . .
H5A H 0.601618 0.648079 0.236840 0.061 Uiso 1 1 calc R U . . .
C5B C 0.4668(6) 0.0659(2) 1.1768(2) 0.0583(10) Uani 1 1 d . . . . .
H5B H 0.549062 0.019879 1.190475 0.070 Uiso 1 1 calc R U . . .
C6A C 0.5873(5) 0.6551(2) 0.33458(16) 0.0387(7) Uani 1 1 d . . . . .
H6A H 0.584685 0.600784 0.354577 0.046 Uiso 1 1 calc R U . . .
C6B C 0.3189(5) 0.07069(19) 1.12929(17) 0.0421(8) Uani 1 1 d . . . . .
H6B H 0.302870 0.028026 1.111202 0.051 Uiso 1 1 calc R U . . .
C7A C 0.6439(4) 0.56040(15) 0.53225(14) 0.0258(5) Uani 1 1 d . . . . .
C7B C -0.1613(4) 0.06911(16) 1.02200(14) 0.0261(6) Uani 1 1 d . . . . .
C8A C 0.2519(4) 0.61845(16) 0.62647(13) 0.0260(5) Uani 1 1 d . . . . .
C8B C -0.0983(4) 0.18855(17) 0.85462(14) 0.0290(6) Uani 1 1 d . . . . .
C9A C 0.1417(5) 0.55299(17) 0.63530(15) 0.0344(6) Uani 1 1 d . . . . .
H9A H 0.170022 0.516292 0.610136 0.041 Uiso 1 1 calc R U . . .
C9B C -0.0652(5) 0.1276(2) 0.82281(16) 0.0386(7) Uani 1 1 d . . . . .
H9B H -0.047343 0.075053 0.848861 0.046 Uiso 1 1 calc R U . . .
C10A C -0.0107(5) 0.5428(2) 0.68190(17) 0.0450(8) Uani 1 1 d . . . . .
H10A H -0.085688 0.499385 0.687670 0.054 Uiso 1 1 calc R U . . .
C10B C -0.0590(5) 0.1459(2) 0.75201(17) 0.0499(9) Uani 1 1 d . . . . .
H10B H -0.039253 0.105030 0.730747 0.060 Uiso 1 1 calc R U . . .
C11A C -0.0513(5) 0.5969(2) 0.71976(17) 0.0484(8) Uani 1 1 d . . . . .
H11A H -0.151375 0.588809 0.751822 0.058 Uiso 1 1 calc R U . . .
C11B C -0.0812(5) 0.2225(3) 0.71273(17) 0.0543(10) Uani 1 1 d . . . . .
H11B H -0.074726 0.233581 0.665247 0.065 Uiso 1 1 calc R U . . .
C12A C 0.0546(5) 0.6623(2) 0.71048(15) 0.0411(7) Uani 1 1 d . . . . .
H12A H 0.025131 0.698786 0.735795 0.049 Uiso 1 1 calc R U . . .
C12B C -0.1131(5) 0.2837(2) 0.74348(16) 0.0443(8) Uani 1 1 d . . . . .
H12B H -0.128018 0.335987 0.716772 0.053 Uiso 1 1 calc R U . . .
C13A C 0.2058(4) 0.67417(17) 0.66324(14) 0.0295(6) Uani 1 1 d . . . . .
C13B C -0.1231(4) 0.26693(18) 0.81469(14) 0.0324(6) Uani 1 1 d . . . . .
C14A C 0.7556(4) 0.48508(17) 0.54641(15) 0.0309(6) Uani 1 1 d . . . . .
C14B C -0.2601(4) -0.00337(17) 1.04399(15) 0.0309(6) Uani 1 1 d . . . . .
C15A C 1.1813(8) 1.0969(3) 0.3808(3) 0.0823(15) Uani 1 1 d . . . . .
H15A H 1.318487 1.083729 0.392288 0.099 Uiso 1 1 calc R U . . .
H15B H 1.169514 1.146068 0.344511 0.099 Uiso 1 1 calc R U . . .
C15B C 0.5758(9) 0.4523(4) 1.1454(3) 0.0979(17) Uani 1 1 d . . . . .
H15C H 0.453939 0.473877 1.160394 0.117 Uiso 1 1 calc R U . . .
H15D H 0.636017 0.413106 1.184233 0.117 Uiso 1 1 calc R U . . .
C16A C 1.0983(8) 1.0310(3) 0.3572(3) 0.0811(14) Uani 1 1 d . . . . .
H16A H 0.969015 1.047882 0.337808 0.097 Uiso 1 1 calc R U . . .
H16B H 1.181600 1.016869 0.322567 0.097 Uiso 1 1 calc R U . . .
C16B C 0.7081(9) 0.5169(4) 1.1185(3) 0.0956(17) Uani 1 1 d . . . . .
H16C H 0.837885 0.494547 1.111617 0.115 Uiso 1 1 calc R U . . .
H16D H 0.717506 0.548475 1.150923 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4A 1.966(2) . ?
Cu1 O1A 1.968(2) . ?
Cu1 O4A 1.9773(19) . ?
Cu1 N1A 1.980(2) . ?
Cu1 O2W 2.410(2) . ?
Cu1 O1W 2.563(2) . ?
Cu2 O4B 1.957(2) . ?
Cu2 N1B 1.961(2) . ?
Cu2 N4B 1.978(2) . ?
Cu2 O1B 1.9857(19) . ?
Cu2 O4W 2.509(2) . ?
Cu2 O3W 2.520(3) . ?
Cu3 N6A 2.008(3) 2_776 ?
Cu3 N6A 2.008(3) . ?
Cu3 N7A 2.012(4) 2_776 ?
Cu3 N7A 2.012(4) . ?
Cu3 O5W 2.496(4) 2_776 ?
Cu3 O5W 2.496(4) . ?
Cu4 N6B 2.013(4) 2_667 ?
Cu4 N6B 2.013(4) . ?
Cu4 N7B 2.018(4) . ?
Cu4 N7B 2.018(4) 2_667 ?
Cu4 O6W 2.448(4) 2_667 ?
Cu4 O6W 2.448(4) . ?
S1A O2A 1.434(2) . ?
S1A O3A 1.445(2) . ?
S1A O1A 1.473(2) . ?
S1A C2A 1.762(3) . ?
S1B O3B 1.439(2) . ?
S1B O2B 1.444(2) . ?
S1B O1B 1.480(2) . ?
S1B C2B 1.758(3) . ?
S2A O6A 1.435(2) . ?
S2A O5A 1.440(2) . ?
S2A O4A 1.494(2) . ?
S2A C13A 1.764(3) . ?
S2B O5B 1.426(2) . ?
S2B O6B 1.448(2) . ?
S2B O4B 1.483(2) . ?
S2B C13B 1.759(3) . ?
O1W H1E 0.8500 . ?
O1W H1F 0.8505 . ?
O2W H2E 0.8501 . ?
O2W H2F 0.8500 . ?
O3W H3E 0.8507 . ?
O3W H3F 0.8501 . ?
O4W H4E 0.8500 . ?
O4W H4F 0.8500 . ?
O5W H5E 0.8684 . ?
O5W H5F 0.8552 . ?
O6W H6E 0.8542 . ?
O6W H6F 0.8425 . ?
N1A N2A 1.292(3) . ?
N1A C1A 1.433(3) . ?
N1B N2B 1.287(3) . ?
N1B C1B 1.429(3) . ?
N2A C7A 1.338(3) . ?
N2B C7B 1.351(3) . ?
N3A N4A 1.278(3) . ?
N3A C7A 1.357(3) . ?
N3B N4B 1.291(3) . ?
N3B C7B 1.341(3) . ?
N4A C8A 1.437(3) . ?
N4B C8B 1.436(3) . ?
N5A C14A 1.138(4) . ?
N5B C14B 1.132(4) . ?
N6A C15A 1.494(6) . ?
N6A H6C 0.9000 . ?
N6A H6D 0.8991 . ?
N6B C15B 1.511(7) . ?
N6B H6G 0.9000 . ?
N6B H6H 0.9001 . ?
N7A C16A 1.500(6) . ?
N7A H7A 0.9004 . ?
N7A H7B 0.9000 . ?
N7B C16B 1.520(7) . ?
N7B H7C 0.9002 . ?
N7B H7D 0.9002 . ?
C1A C6A 1.389(4) . ?
C1A C2A 1.395(4) . ?
C1B C6B 1.382(4) . ?
C1B C2B 1.409(4) . ?
C2A C3A 1.387(4) . ?
C2B C3B 1.390(4) . ?
C3A C4A 1.375(5) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.372(5) . ?
C3B H3B 0.9300 . ?
C4A C5A 1.370(6) . ?
C4A H4A 0.9300 . ?
C4B C5B 1.376(5) . ?
C4B H4B 0.9300 . ?
C5A C6A 1.384(4) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.392(5) . ?
C5B H5B 0.9300 . ?
C6A H6A 0.9300 . ?
C6B H6B 0.9300 . ?
C7A C14A 1.437(4) . ?
C7B C14B 1.444(4) . ?
C8A C9A 1.390(4) . ?
C8A C13A 1.394(4) . ?
C8B C9B 1.391(4) . ?
C8B C13B 1.394(4) . ?
C9A C10A 1.387(4) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.384(4) . ?
C9B H9B 0.9300 . ?
C10A C11A 1.381(5) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.364(5) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.372(5) . ?
C11A H11A 0.9300 . ?
C11B C12B 1.379(5) . ?
C11B H11B 0.9300 . ?
C12A C13A 1.390(4) . ?
C12A H12A 0.9300 . ?
C12B C13B 1.395(4) . ?
C12B H12B 0.9300 . ?
C15A C16A 1.512(6) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B C16B 1.486(7) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4A Cu1 O1A 172.49(9) . . ?
N4A Cu1 O4A 92.61(9) . . ?
O1A Cu1 O4A 84.52(9) . . ?
N4A Cu1 N1A 89.78(9) . . ?
O1A Cu1 N1A 93.63(9) . . ?
O4A Cu1 N1A 175.00(9) . . ?
N4A Cu1 O2W 88.56(9) . . ?
O1A Cu1 O2W 98.18(9) . . ?
O4A Cu1 O2W 86.67(9) . . ?
N1A Cu1 O2W 89.01(9) . . ?
N4A Cu1 O1W 82.69(8) . . ?
O1A Cu1 O1W 90.30(9) . . ?
O4A Cu1 O1W 88.97(8) . . ?
N1A Cu1 O1W 95.69(8) . . ?
O2W Cu1 O1W 170.04(8) . . ?
O4B Cu2 N1B 176.12(9) . . ?
O4B Cu2 N4B 93.74(9) . . ?
N1B Cu2 N4B 89.70(9) . . ?
O4B Cu2 O1B 83.97(9) . . ?
N1B Cu2 O1B 92.67(9) . . ?
N4B Cu2 O1B 176.72(9) . . ?
O4B Cu2 O4W 92.31(10) . . ?
N1B Cu2 O4W 85.58(9) . . ?
N4B Cu2 O4W 95.26(8) . . ?
O1B Cu2 O4W 87.19(8) . . ?
O4B Cu2 O3W 95.55(10) . . ?
N1B Cu2 O3W 86.25(10) . . ?
N4B Cu2 O3W 89.81(9) . . ?
O1B Cu2 O3W 88.09(9) . . ?
O4W Cu2 O3W 170.35(8) . . ?
N6A Cu3 N6A 180.0 2_776 . ?
N6A Cu3 N7A 84.83(15) 2_776 2_776 ?
N6A Cu3 N7A 95.17(15) . 2_776 ?
N6A Cu3 N7A 95.17(15) 2_776 . ?
N6A Cu3 N7A 84.83(15) . . ?
N7A Cu3 N7A 180.0 2_776 . ?
N6A Cu3 O5W 89.12(13) 2_776 2_776 ?
N6A Cu3 O5W 90.88(13) . 2_776 ?
N7A Cu3 O5W 91.81(14) 2_776 2_776 ?
N7A Cu3 O5W 88.19(14) . 2_776 ?
N6A Cu3 O5W 90.88(13) 2_776 . ?
N6A Cu3 O5W 89.12(13) . . ?
N7A Cu3 O5W 88.19(14) 2_776 . ?
N7A Cu3 O5W 91.81(14) . . ?
O5W Cu3 O5W 180.0 2_776 . ?
N6B Cu4 N6B 180.0(2) 2_667 . ?
N6B Cu4 N7B 95.48(17) 2_667 . ?
N6B Cu4 N7B 84.52(17) . . ?
N6B Cu4 N7B 84.52(17) 2_667 2_667 ?
N6B Cu4 N7B 95.48(17) . 2_667 ?
N7B Cu4 N7B 180.0 . 2_667 ?
N6B Cu4 O6W 88.61(15) 2_667 2_667 ?
N6B Cu4 O6W 91.39(15) . 2_667 ?
N7B Cu4 O6W 84.21(13) . 2_667 ?
N7B Cu4 O6W 95.79(13) 2_667 2_667 ?
N6B Cu4 O6W 91.39(15) 2_667 . ?
N6B Cu4 O6W 88.61(15) . . ?
N7B Cu4 O6W 95.79(13) . . ?
N7B Cu4 O6W 84.21(13) 2_667 . ?
O6W Cu4 O6W 180.0 2_667 . ?
O2A S1A O3A 114.06(15) . . ?
O2A S1A O1A 110.91(14) . . ?
O3A S1A O1A 111.50(14) . . ?
O2A S1A C2A 108.54(15) . . ?
O3A S1A C2A 105.73(14) . . ?
O1A S1A C2A 105.58(14) . . ?
O3B S1B O2B 114.75(14) . . ?
O3B S1B O1B 112.47(14) . . ?
O2B S1B O1B 110.03(14) . . ?
O3B S1B C2B 107.63(16) . . ?
O2B S1B C2B 107.34(15) . . ?
O1B S1B C2B 103.88(13) . . ?
O6A S2A O5A 116.02(14) . . ?
O6A S2A O4A 111.92(14) . . ?
O5A S2A O4A 109.47(13) . . ?
O6A S2A C13A 107.45(14) . . ?
O5A S2A C13A 107.59(14) . . ?
O4A S2A C13A 103.52(12) . . ?
O5B S2B O6B 114.45(16) . . ?
O5B S2B O4B 111.24(14) . . ?
O6B S2B O4B 111.01(14) . . ?
O5B S2B C13B 108.76(15) . . ?
O6B S2B C13B 105.69(14) . . ?
O4B S2B C13B 105.08(14) . . ?
S1A O1A Cu1 123.26(13) . . ?
S1B O1B Cu2 122.48(12) . . ?
S2A O4A Cu1 123.36(12) . . ?
S2B O4B Cu2 122.05(13) . . ?
Cu1 O1W H1E 134.5 . . ?
Cu1 O1W H1F 110.1 . . ?
H1E O1W H1F 107.5 . . ?
Cu1 O2W H2E 108.1 . . ?
Cu1 O2W H2F 134.5 . . ?
H2E O2W H2F 103.7 . . ?
Cu2 O3W H3E 110.2 . . ?
Cu2 O3W H3F 137.4 . . ?
H3E O3W H3F 107.9 . . ?
Cu2 O4W H4E 99.4 . . ?
Cu2 O4W H4F 132.4 . . ?
H4E O4W H4F 115.2 . . ?
Cu3 O5W H5E 108.0 . . ?
Cu3 O5W H5F 120.0 . . ?
H5E O5W H5F 105.6 . . ?
Cu4 O6W H6E 128.1 . . ?
Cu4 O6W H6F 109.1 . . ?
H6E O6W H6F 108.0 . . ?
N2A N1A C1A 111.2(2) . . ?
N2A N1A Cu1 123.03(17) . . ?
C1A N1A Cu1 125.76(18) . . ?
N2B N1B C1B 111.7(2) . . ?
N2B N1B Cu2 124.94(17) . . ?
C1B N1B Cu2 123.28(17) . . ?
N1A N2A C7A 120.9(2) . . ?
N1B N2B C7B 119.8(2) . . ?
N4A N3A C7A 119.3(2) . . ?
N4B N3B C7B 120.2(2) . . ?
N3A N4A C8A 111.7(2) . . ?
N3A N4A Cu1 125.49(18) . . ?
C8A N4A Cu1 122.80(17) . . ?
N3B N4B C8B 111.4(2) . . ?
N3B N4B Cu2 123.89(17) . . ?
C8B N4B Cu2 124.72(18) . . ?
C15A N6A Cu3 109.6(3) . . ?
C15A N6A H6C 110.0 . . ?
Cu3 N6A H6C 107.5 . . ?
C15A N6A H6D 105.6 . . ?
Cu3 N6A H6D 96.0 . . ?
H6C N6A H6D 126.7 . . ?
C15B N6B Cu4 109.0(3) . . ?
C15B N6B H6G 107.5 . . ?
Cu4 N6B H6G 105.5 . . ?
C15B N6B H6H 98.1 . . ?
Cu4 N6B H6H 118.3 . . ?
H6G N6B H6H 117.7 . . ?
C16A N7A Cu3 109.0(3) . . ?
C16A N7A H7A 109.1 . . ?
Cu3 N7A H7A 117.3 . . ?
C16A N7A H7B 99.3 . . ?
Cu3 N7A H7B 117.6 . . ?
H7A N7A H7B 102.9 . . ?
C16B N7B Cu4 109.7(3) . . ?
C16B N7B H7C 108.3 . . ?
Cu4 N7B H7C 109.0 . . ?
C16B N7B H7D 113.4 . . ?
Cu4 N7B H7D 107.3 . . ?
H7C N7B H7D 109.1 . . ?
C6A C1A C2A 118.7(3) . . ?
C6A C1A N1A 119.8(3) . . ?
C2A C1A N1A 121.5(2) . . ?
C6B C1B C2B 119.6(3) . . ?
C6B C1B N1B 120.0(3) . . ?
C2B C1B N1B 120.4(3) . . ?
C3A C2A C1A 120.1(3) . . ?
C3A C2A S1A 118.1(2) . . ?
C1A C2A S1A 121.5(2) . . ?
C3B C2B C1B 119.4(3) . . ?
C3B C2B S1B 120.2(2) . . ?
C1B C2B S1B 120.3(2) . . ?
C4A C3A C2A 120.2(3) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C4B C3B C2B 120.4(3) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C3B C4B C5B 120.3(3) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C4A C5A C6A 120.0(3) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4B C5B C6B 120.5(4) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C5A C6A C1A 120.6(3) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
C1B C6B C5B 119.8(3) . . ?
C1B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
N2A C7A N3A 132.1(2) . . ?
N2A C7A C14A 114.0(2) . . ?
N3A C7A C14A 112.4(2) . . ?
N3B C7B N2B 132.2(2) . . ?
N3B C7B C14B 113.4(2) . . ?
N2B C7B C14B 113.1(2) . . ?
C9A C8A C13A 119.9(3) . . ?
C9A C8A N4A 119.6(2) . . ?
C13A C8A N4A 120.5(2) . . ?
C9B C8B C13B 119.5(3) . . ?
C9B C8B N4B 120.0(3) . . ?
C13B C8B N4B 120.5(2) . . ?
C10A C9A C8A 119.5(3) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C10B C9B C8B 119.3(3) . . ?
C10B C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
C11A C10A C9A 120.2(3) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C11B C10B C9B 121.4(3) . . ?
C11B C10B H10B 119.3 . . ?
C9B C10B H10B 119.3 . . ?
C12A C11A C10A 120.6(3) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C10B C11B C12B 120.0(3) . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11A C12A C13A 120.0(3) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11B C12B C13B 119.9(3) . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B H12B 120.1 . . ?
C12A C13A C8A 119.7(3) . . ?
C12A C13A S2A 119.4(2) . . ?
C8A C13A S2A 120.7(2) . . ?
C8B C13B C12B 119.9(3) . . ?
C8B C13B S2B 120.6(2) . . ?
C12B C13B S2B 119.1(2) . . ?
N5A C14A C7A 179.2(4) . . ?
N5B C14B C7B 179.1(4) . . ?
N6A C15A C16A 108.4(4) . . ?
N6A C15A H15A 110.0 . . ?
C16A C15A H15A 110.0 . . ?
N6A C15A H15B 110.0 . . ?
C16A C15A H15B 110.0 . . ?
H15A C15A H15B 108.4 . . ?
C16B C15B N6B 108.1(5) . . ?
C16B C15B H15C 110.1 . . ?
N6B C15B H15C 110.1 . . ?
C16B C15B H15D 110.1 . . ?
N6B C15B H15D 110.1 . . ?
H15C C15B H15D 108.4 . . ?
N7A C16A C15A 107.3(4) . . ?
N7A C16A H16A 110.3 . . ?
C15A C16A H16A 110.3 . . ?
N7A C16A H16B 110.3 . . ?
C15A C16A H16B 110.3 . . ?
H16A C16A H16B 108.5 . . ?
C15B C16B N7B 107.9(5) . . ?
C15B C16B H16C 110.1 . . ?
N7B C16B H16C 110.1 . . ?
C15B C16B H16D 110.1 . . ?
N7B C16B H16D 110.1 . . ?
H16C C16B H16D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A S1A O1A Cu1 174.09(16) . . . . ?
O3A S1A O1A Cu1 -57.6(2) . . . . ?
C2A S1A O1A Cu1 56.71(19) . . . . ?
O3B S1B O1B Cu2 -57.0(2) . . . . ?
O2B S1B O1B Cu2 173.72(15) . . . . ?
C2B S1B O1B Cu2 59.08(18) . . . . ?
O6A S2A O4A Cu1 58.09(19) . . . . ?
O5A S2A O4A Cu1 -171.83(15) . . . . ?
C13A S2A O4A Cu1 -57.34(18) . . . . ?
O5B S2B O4B Cu2 -175.73(17) . . . . ?
O6B S2B O4B Cu2 55.6(2) . . . . ?
C13B S2B O4B Cu2 -58.2(2) . . . . ?
C1A N1A N2A C7A -166.7(2) . . . . ?
Cu1 N1A N2A C7A 13.5(3) . . . . ?
C1B N1B N2B C7B -167.5(2) . . . . ?
Cu2 N1B N2B C7B 10.5(4) . . . . ?
C7A N3A N4A C8A 168.7(2) . . . . ?
C7A N3A N4A Cu1 -9.5(3) . . . . ?
C7B N3B N4B C8B 166.7(2) . . . . ?
C7B N3B N4B Cu2 -13.1(3) . . . . ?
N2A N1A C1A C6A 30.4(3) . . . . ?
Cu1 N1A C1A C6A -149.8(2) . . . . ?
N2A N1A C1A C2A -150.6(3) . . . . ?
Cu1 N1A C1A C2A 29.2(4) . . . . ?
N2B N1B C1B C6B 42.9(4) . . . . ?
Cu2 N1B C1B C6B -135.1(3) . . . . ?
N2B N1B C1B C2B -139.3(3) . . . . ?
Cu2 N1B C1B C2B 42.7(4) . . . . ?
C6A C1A C2A C3A 0.1(4) . . . . ?
N1A C1A C2A C3A -178.9(3) . . . . ?
C6A C1A C2A S1A -172.8(2) . . . . ?
N1A C1A C2A S1A 8.2(4) . . . . ?
O2A S1A C2A C3A 17.8(3) . . . . ?
O3A S1A C2A C3A -105.0(3) . . . . ?
O1A S1A C2A C3A 136.7(2) . . . . ?
O2A S1A C2A C1A -169.1(2) . . . . ?
O3A S1A C2A C1A 68.1(3) . . . . ?
O1A S1A C2A C1A -50.2(3) . . . . ?
C6B C1B C2B C3B -1.7(5) . . . . ?
N1B C1B C2B C3B -179.5(3) . . . . ?
C6B C1B C2B S1B 179.6(2) . . . . ?
N1B C1B C2B S1B 1.8(4) . . . . ?
O3B S1B C2B C3B -110.7(3) . . . . ?
O2B S1B C2B C3B 13.4(3) . . . . ?
O1B S1B C2B C3B 129.9(3) . . . . ?
O3B S1B C2B C1B 68.0(3) . . . . ?
O2B S1B C2B C1B -168.0(2) . . . . ?
O1B S1B C2B C1B -51.4(3) . . . . ?
C1A C2A C3A C4A -1.2(5) . . . . ?
S1A C2A C3A C4A 172.0(3) . . . . ?
C1B C2B C3B C4B 1.6(5) . . . . ?
S1B C2B C3B C4B -179.7(3) . . . . ?
C2A C3A C4A C5A 0.6(6) . . . . ?
C2B C3B C4B C5B -0.9(6) . . . . ?
C3A C4A C5A C6A 1.0(6) . . . . ?
C3B C4B C5B C6B 0.2(7) . . . . ?
C4A C5A C6A C1A -2.1(5) . . . . ?
C2A C1A C6A C5A 1.5(4) . . . . ?
N1A C1A C6A C5A -179.5(3) . . . . ?
C2B C1B C6B C5B 1.0(5) . . . . ?
N1B C1B C6B C5B 178.8(3) . . . . ?
C4B C5B C6B C1B -0.3(6) . . . . ?
N1A N2A C7A N3A 16.8(4) . . . . ?
N1A N2A C7A C14A -178.2(2) . . . . ?
N4A N3A C7A N2A -19.3(4) . . . . ?
N4A N3A C7A C14A 175.5(2) . . . . ?
N4B N3B C7B N2B -16.7(5) . . . . ?
N4B N3B C7B C14B 177.5(2) . . . . ?
N1B N2B C7B N3B 18.4(5) . . . . ?
N1B N2B C7B C14B -175.8(2) . . . . ?
N3A N4A C8A C9A -42.9(3) . . . . ?
Cu1 N4A C8A C9A 135.4(2) . . . . ?
N3A N4A C8A C13A 138.6(3) . . . . ?
Cu1 N4A C8A C13A -43.1(3) . . . . ?
N3B N4B C8B C9B -34.7(3) . . . . ?
Cu2 N4B C8B C9B 145.1(2) . . . . ?
N3B N4B C8B C13B 146.3(3) . . . . ?
Cu2 N4B C8B C13B -33.8(4) . . . . ?
C13A C8A C9A C10A -1.4(4) . . . . ?
N4A C8A C9A C10A -179.9(3) . . . . ?
C13B C8B C9B C10B -0.5(4) . . . . ?
N4B C8B C9B C10B -179.5(3) . . . . ?
C8A C9A C10A C11A -0.7(5) . . . . ?
C8B C9B C10B C11B 1.2(5) . . . . ?
C9A C10A C11A C12A 1.8(6) . . . . ?
C9B C10B C11B C12B -0.9(6) . . . . ?
C10A C11A C12A C13A -0.8(5) . . . . ?
C10B C11B C12B C13B -0.1(5) . . . . ?
C11A C12A C13A C8A -1.3(5) . . . . ?
C11A C12A C13A S2A -177.7(3) . . . . ?
C9A C8A C13A C12A 2.4(4) . . . . ?
N4A C8A C13A C12A -179.1(3) . . . . ?
C9A C8A C13A S2A 178.8(2) . . . . ?
N4A C8A C13A S2A -2.7(4) . . . . ?
O6A S2A C13A C12A 109.2(3) . . . . ?
O5A S2A C13A C12A -16.4(3) . . . . ?
O4A S2A C13A C12A -132.2(2) . . . . ?
O6A S2A C13A C8A -67.1(3) . . . . ?
O5A S2A C13A C8A 167.3(2) . . . . ?
O4A S2A C13A C8A 51.4(3) . . . . ?
C9B C8B C13B C12B -0.5(4) . . . . ?
N4B C8B C13B C12B 178.5(3) . . . . ?
C9B C8B C13B S2B 172.6(2) . . . . ?
N4B C8B C13B S2B -8.4(4) . . . . ?
C11B C12B C13B C8B 0.8(5) . . . . ?
C11B C12B C13B S2B -172.4(3) . . . . ?
O5B S2B C13B C8B 173.1(2) . . . . ?
O6B S2B C13B C8B -63.6(3) . . . . ?
O4B S2B C13B C8B 53.9(3) . . . . ?
O5B S2B C13B C12B -13.8(3) . . . . ?
O6B S2B C13B C12B 109.5(3) . . . . ?
O4B S2B C13B C12B -133.0(3) . . . . ?
Cu3 N6A C15A C16A 36.3(5) . . . . ?
Cu4 N6B C15B C16B -40.8(5) . . . . ?
Cu3 N7A C16A C15A 39.9(4) . . . . ?
N6A C15A C16A N7A -49.9(5) . . . . ?
N6B C15B C16B N7B 49.8(6) . . . . ?
Cu4 N7B C16B C15B -35.8(5) . . . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.076

