# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_IITKGP-101
_database_code_depnum_ccdc_archive 'CCDC 2220922'
loop_
_audit_author_name
_audit_author_address
'Dr. Madhab C. Das'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        IITKGP-101
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H54 Cu4 N4 O29 S4'
_chemical_formula_weight         1437.27

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'
Cu Cu 0.3201 1.2651 '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                   13.20(3)
_cell_length_b                   15.54(2)
_cell_length_c                   15.89(2)
_cell_angle_alpha                61.15(5)
_cell_angle_beta                 75.86(5)
_cell_angle_gamma                74.89(7)
_cell_volume                     2730(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8522
_cell_measurement_theta_min      2.021
_cell_measurement_theta_max      25.683

_exptl_crystal_description       Rod
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.785
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93406
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10085
_reflns_number_gt                8522
_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0870P)²+167.3973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10085
_refine_ls_number_parameters     748
_refine_ls_number_restraints     1386
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1195
_refine_ls_wR_factor_ref         0.3299
_refine_ls_wR_factor_gt          0.3215
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.102
_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
Cu1 Cu 0.30637(12) 0.40633(11) 0.19324(10) 0.0122(3) Uani 1 1 d . U . . .
Cu4 Cu -0.20914(12) 0.72401(11) 0.86544(10) 0.0124(3) Uani 1 1 d D U . . .
Cu2 Cu 0.41816(12) 0.19640(11) 0.24937(11) 0.0133(4) Uani 1 1 d . U . . .
Cu3 Cu -0.16094(12) 0.76815(11) 0.65867(10) 0.0136(4) Uani 1 1 d D U . . .
S1 S 0.5255(3) 0.5480(2) 0.1310(2) 0.0180(7) Uani 1 1 d . U . . .
S2 S 0.0926(3) 0.9138(3) 0.3684(3) 0.0233(7) Uani 1 1 d . U . . .
S4 S 1.0568(3) 0.7172(4) 0.0006(3) 0.0362(10) Uani 1 1 d . U . . .
S3 S 0.5819(4) 0.7928(7) 0.4437(4) 0.102(3) Uani 1 1 d D U . . .
O7 O -0.2361(7) 0.8364(6) 0.7410(6) 0.0164(16) Uani 1 1 d . U . . .
O1 O 0.3277(7) 0.2810(6) 0.3105(6) 0.0132(16) Uani 1 1 d . U . . .
O2 O 0.3643(7) 0.3140(6) 0.1354(6) 0.0132(15) Uani 1 1 d . U . . .
O6 O -0.1424(7) 0.6541(6) 0.7851(6) 0.0159(16) Uani 1 1 d D U . . .
O11 O 0.4980(8) 0.5953(7) 0.0341(7) 0.0230(19) Uani 1 1 d . U . . .
O12 O 0.4875(7) 0.4537(7) 0.1938(7) 0.0199(18) Uani 1 1 d . U . . .
N3 N 0.4925(8) 0.1114(8) 0.1792(8) 0.0149(18) Uani 1 1 d . U . . .
N1 N 0.2370(8) 0.4851(7) 0.2681(7) 0.0126(17) Uani 1 1 d . U . . .
O4 O 0.5741(8) 0.2639(7) 0.2075(8) 0.026(2) Uani 1 1 d . U . . .
H4A H 0.5811 0.3246 0.1531 0.031 Uiso 1 1 calc R U . . .
H4B H 0.6285 0.2299 0.2454 0.031 Uiso 1 1 calc R U . . .
N2 N -0.0712(8) 0.6943(8) 0.5812(7) 0.0138(18) Uani 1 1 d . U . . .
O15 O -0.0159(8) 0.9007(8) 0.3784(8) 0.029(2) Uani 1 1 d . U . . .
O3 O 0.3022(9) 0.5237(7) 0.0619(7) 0.029(2) Uani 1 1 d . U . . .
H3A H 0.3459 0.5190 0.0082 0.035 Uiso 1 1 calc R U . . .
H3B H 0.2567 0.5829 0.0547 0.035 Uiso 1 1 calc R U . . .
O14 O 0.1075(9) 1.0158(8) 0.3075(8) 0.033(2) Uani 1 1 d . U . . .
N4 N 0.7350(8) -0.1925(8) -0.0612(7) 0.0145(19) Uani 1 1 d . U . . .
O13 O 0.6375(8) 0.5390(8) 0.1312(8) 0.028(2) Uani 1 1 d . U . . .
O8 O -0.1582(9) 0.6057(8) 0.9806(7) 0.038(3) Uani 1 1 d D U . . .
H8A H -0.0894 0.5715 0.9761 0.046 Uiso 1 1 calc R U . . .
H8B H -0.2029 0.5841 1.0393 0.046 Uiso 1 1 calc R U . . .
O16 O 0.1273(9) 0.8698(9) 0.4627(8) 0.034(2) Uani 1 1 d . U . . .
O5 O 0.4613(10) 0.0846(8) 0.3748(8) 0.038(3) Uani 1 1 d . U . . .
H5A H 0.4311 0.0873 0.4330 0.046 Uiso 1 1 calc R U . . .
H5B H 0.5115 0.0301 0.3747 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3353(10) 0.7392(10) 0.2814(9) 0.016(2) Uani 1 1 d . U . . .
O17 O 0.4894(10) 0.8450(13) 0.4016(9) 0.062(4) Uani 1 1 d . U . . .
C11 C 0.4558(10) 0.0297(9) 0.1998(9) 0.017(2) Uani 1 1 d . U . . .
H11 H 0.3952 0.0146 0.2449 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1213(9) 0.5743(9) 0.3882(9) 0.012(2) Uani 1 1 d . U . . .
O10 O -0.0007(8) 0.8194(9) 0.6492(9) 0.040(2) Uani 1 1 d D U . . .
H10A H 0.0403 0.7830 0.6994 0.048 Uiso 1 1 calc R U . . .
H10B H 0.0205 0.8757 0.5954 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2246(10) 0.5250(9) 0.3994(9) 0.013(2) Uani 1 1 d . U . . .
H2A H 0.2570 0.5207 0.4474 0.016 Uiso 1 1 calc R U . . .
C25 C 0.2982(10) 0.7428(9) 0.2025(9) 0.015(2) Uani 1 1 d . U . . .
C6 C 0.0563(9) 0.6161(9) 0.4553(9) 0.012(2) Uani 1 1 d . U . . .
O9 O -0.1901(10) 0.8882(8) 0.5363(8) 0.042(3) Uani 1 1 d . U . . .
H9A H -0.2281 0.9471 0.5378 0.051 Uiso 1 1 calc R U . . .
H9B H -0.1659 0.8858 0.4773 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2796(10) 0.4821(9) 0.3385(8) 0.013(2) Uani 1 1 d . U . . .
H1A H 0.3491 0.4498 0.3467 0.016 Uiso 1 1 calc R U . . .
C21 C 0.4552(10) 0.6288(9) 0.1843(9) 0.016(2) Uani 1 1 d . U . . .
O22 O 1.1542(9) 0.7258(11) 0.0182(10) 0.046(3) Uani 1 1 d . U . . .
C5 C 0.1382(10) 0.5354(9) 0.2566(9) 0.015(2) Uani 1 1 d . U . . .
H5 H 0.1077 0.5407 0.2070 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5032(10) -0.0333(9) 0.1576(9) 0.018(2) Uani 1 1 d . U . . .
H12 H 0.4751 -0.0897 0.1753 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0801(10) 0.5792(9) 0.3131(9) 0.017(2) Uani 1 1 d . U . . .
H4 H 0.0118 0.6130 0.3015 0.020 Uiso 1 1 calc R U . . .
C16 C 0.6435(9) -0.0764(9) 0.0381(9) 0.013(2) Uani 1 1 d . U . . .
C13 C 0.5931(10) -0.0124(9) 0.0884(9) 0.015(2) Uani 1 1 d . U . . .
C26 C 0.3610(10) 0.6866(9) 0.1545(9) 0.016(2) Uani 1 1 d . U . . .
H26 H 0.3382 0.6888 0.1024 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7717(10) -0.1099(9) -0.0814(10) 0.019(2) Uani 1 1 d . U . . .
H18 H 0.8291 -0.0917 -0.1301 0.022 Uiso 1 1 calc R U . . .
C9 C -0.1126(10) 0.6912(10) 0.5146(9) 0.016(2) Uani 1 1 d . U . . .
H9 H -0.1840 0.7168 0.5093 0.019 Uiso 1 1 calc R U . . .
O21 O 1.0274(11) 0.7945(12) -0.0888(10) 0.060(3) Uani 1 1 d . U . . .
C17 C 0.7299(10) -0.0522(10) -0.0350(9) 0.019(2) Uani 1 1 d . U . . .
H17 H 0.7588 0.0035 -0.0519 0.023 Uiso 1 1 calc R U . . .
OW1 O 0.8641(12) 0.0524(12) 0.2296(11) 0.059(4) Uani 1 1 d DG . . . .
HW1A H 0.9076 -0.0019 0.2426 0.089 Uiso 1 1 d G U . . .
HW1B H 0.8857 0.0905 0.1712 0.089 Uiso 1 1 d G U . . .
C19 C 0.6070(12) -0.1629(10) 0.0615(10) 0.026(3) Uani 1 1 d . U . . .
H19 H 0.5508 -0.1835 0.1107 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5814(12) 0.1312(11) 0.1143(10) 0.024(3) Uani 1 1 d . U . . .
H15 H 0.6089 0.1869 0.1000 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0339(10) 0.6588(10) 0.5860(9) 0.017(2) Uani 1 1 d . U . . .
H8 H 0.0636 0.6607 0.6324 0.020 Uiso 1 1 calc R U . . .
OW6 O 0.3064(11) 0.9131(10) 0.4815(11) 0.051(3) Uani 1 1 d G . . . .
HW6A H 0.3491 0.8622 0.4799 0.077 Uiso 1 1 d G U . . .
HW6B H 0.2457 0.9022 0.4839 0.077 Uiso 1 1 d G U . . .
C7 C 0.0987(10) 0.6204(10) 0.5258(9) 0.016(2) Uani 1 1 d . U . . .
H7 H 0.1703 0.5973 0.5317 0.019 Uiso 1 1 calc R U . . .
O20 O 1.0564(11) 0.6206(12) 0.0150(12) 0.060(3) Uani 1 1 d . U . . .
C22 C 0.4923(11) 0.6240(10) 0.2614(10) 0.021(2) Uani 1 1 d . U . . .
H22 H 0.5561 0.5835 0.2810 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0530(9) 0.6511(9) 0.4525(8) 0.016(2) Uani 1 1 d . U . . .
H10 H -0.0857 0.6474 0.4089 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1346(11) 0.8478(10) 0.2296(10) 0.020(2) Uani 1 1 d . U . . .
H28 H 0.0681 0.8836 0.2135 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2691(10) 0.7932(10) 0.3317(10) 0.020(2) Uani 1 1 d . U . . .
H30 H 0.2923 0.7926 0.3828 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6551(13) -0.2177(11) 0.0108(11) 0.030(3) Uani 1 1 d . U . . .
H20 H 0.6301 -0.2755 0.0279 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4346(11) 0.6792(11) 0.3084(10) 0.022(2) Uani 1 1 d . U . . .
H23 H 0.4606 0.6775 0.3587 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1950(10) 0.7980(10) 0.1798(10) 0.019(2) Uani 1 1 d . U . . .
H27 H 0.1690 0.7995 0.1297 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6334(12) 0.0724(10) 0.0684(10) 0.024(3) Uani 1 1 d . U . . .
H14 H 0.6946 0.0886 0.0245 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1735(11) 0.8450(11) 0.3064(10) 0.022(2) Uani 1 1 d . U . . .
C35 C 0.8166(15) 0.814(2) 0.2170(14) 0.071(4) Uani 1 1 d D U . . .
C31 C 0.6801(15) 0.775(2) 0.3540(14) 0.069(4) Uani 1 1 d . U . . .
OW3 O 0.9324(12) 0.375(2) 0.1773(15) 0.115(10) Uani 1 1 d G . . . .
HW3A H 0.8901 0.4257 0.1798 0.172 Uiso 1 1 d G U . . .
HW3B H 0.9920 0.3945 0.1528 0.172 Uiso 1 1 d G U . . .
C39 C 0.9622(15) 0.746(2) 0.0868(15) 0.060(3) Uani 1 1 d . U . . .
C36 C 0.7437(15) 0.841(2) 0.2859(14) 0.073(4) Uani 1 1 d D U . . .
H36 H 0.7395 0.9022 0.2847 0.088 Uiso 1 1 calc R U . . .
OW2 O 0.7058(18) 0.128(3) 0.3305(15) 0.21(2) Uani 1 1 d DG . . . .
HW2A H 0.7540 0.1623 0.3149 0.319 Uiso 1 1 d G U . . .
HW2B H 0.7236 0.1002 0.2931 0.319 Uiso 1 1 d G U . . .
C38 C 0.9553(17) 0.844(2) 0.0813(17) 0.067(4) Uani 1 1 d . U . . .
H38 H 0.9988 0.8872 0.0318 0.081 Uiso 1 1 calc R U . . .
C34 C 0.8254(16) 0.720(2) 0.2178(15) 0.074(4) Uani 1 1 d D U . . .
C32 C 0.6941(17) 0.687(2) 0.3480(16) 0.075(4) Uani 1 1 d . U . . .
H32 H 0.6516 0.6407 0.3930 0.090 Uiso 1 1 calc R U . . .
OW5 O 0.635(2) 0.400(3) 0.4409(16) 0.21(2) Uani 1 1 d G . . . .
HW5A H 0.6362 0.3431 0.4450 0.320 Uiso 1 1 d G U . . .
HW5B H 0.6030 0.3964 0.4956 0.320 Uiso 1 1 d G U . . .
C37 C 0.8883(18) 0.876(2) 0.1449(17) 0.075(5) Uani 1 1 d . U . . .
H37 H 0.8896 0.9377 0.1411 0.090 Uiso 1 1 calc R U . . .
C40 C 0.8961(16) 0.689(2) 0.1530(15) 0.074(4) Uani 1 1 d D U . . .
H40 H 0.8963 0.6273 0.1569 0.089 Uiso 1 1 calc R U . . .
OW4 O 0.7506(14) 0.401(3) 0.2807(13) 0.20(2) Uani 1 1 d G . . . .
HW4A H 0.7954 0.3938 0.3149 0.293 Uiso 1 1 d G U . . .
HW4B H 0.7343 0.4636 0.2480 0.293 Uiso 1 1 d G U . . .
C33 C 0.7636(18) 0.663(2) 0.2829(16) 0.078(4) Uani 1 1 d . U . . .
H33 H 0.7668 0.6013 0.2856 0.093 Uiso 1 1 calc R U . . .
O23 O -0.0777(11) 0.7936(11) 0.8247(11) 0.120(6) Uani 1 1 d D U . . .
H23A H -0.0712 0.8508 0.7663 0.144 Uiso 1 1 calc R U . . .
H23B H -0.0256 0.7674 0.8649 0.144 Uiso 1 1 calc R U . . .
O18 O 0.6223(15) 0.8534(18) 0.4678(17) 0.155(6) Uani 1 1 d D U . . .
O19 O 0.5695(15) 0.6990(14) 0.5208(14) 0.159(6) Uani 1 1 d D 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 O1 1.953(9) . ?
Cu1 O2 1.962(9) . ?
Cu1 O3 2.004(10) . ?
Cu1 N1 2.011(10) . ?
Cu1 Cu2 2.991(5) . ?
Cu4 O7 1.943(9) . ?
Cu4 O6 1.969(9) . ?
Cu4 O8 1.973(11) . ?
Cu4 N4 2.031(11) 1_466 ?
Cu4 O23 2.086(11) . ?
Cu4 O2 2.278(10) 2_566 ?
Cu4 Cu3 2.950(5) . ?
Cu2 O2 1.971(9) . ?
Cu2 O1 1.987(8) . ?
Cu2 O5 2.003(11) . ?
Cu2 N3 2.041(10) . ?
Cu2 O4 2.358(11) . ?
Cu3 O6 1.954(9) . ?
Cu3 O9 1.975(11) . ?
Cu3 O7 1.995(8) . ?
Cu3 N2 2.044(10) . ?
Cu3 O1 2.378(10) 2_566 ?
Cu3 O10 2.395(12) . ?
S1 O11 1.444(11) . ?
S1 O13 1.449(11) . ?
S1 O12 1.456(10) . ?
S1 C21 1.786(13) . ?
S2 O14 1.442(12) . ?
S2 O16 1.451(12) . ?
S2 O15 1.458(11) . ?
S2 C29 1.778(14) . ?
S4 O20 1.407(16) . ?
S4 O21 1.412(14) . ?
S4 O22 1.431(13) . ?
S4 C39 1.761(19) . ?
S3 O17 1.398(13) . ?
S3 O19 1.398(15) . ?
S3 O18 1.423(16) . ?
S3 C31 1.75(2) . ?
O1 Cu3 2.378(10) 2_566 ?
O2 Cu4 2.278(10) 2_566 ?
N3 C11 1.339(17) . ?
N3 C15 1.352(18) . ?
N1 C5 1.339(16) . ?
N1 C1 1.346(16) . ?
O4 H4A 0.9300 . ?
O4 H4B 0.9300 . ?
N2 C9 1.329(16) . ?
N2 C8 1.359(17) . ?
O3 H3A 0.9300 . ?
O3 H3B 0.9300 . ?
N4 C20 1.329(18) . ?
N4 C18 1.356(17) . ?
N4 Cu4 2.031(11) 1_644 ?
O8 H8A 0.9300 . ?
O8 H8B 0.9300 . ?
O5 H5A 0.9300 . ?
O5 H5B 0.9300 . ?
C24 C23 1.423(19) . ?
C24 C25 1.425(18) . ?
C24 C30 1.425(18) . ?
C11 C12 1.383(17) . ?
C11 H11 0.9300 . ?
C3 C2 1.386(17) . ?
C3 C4 1.390(17) . ?
C3 C6 1.492(16) . ?
O10 H10A 0.9300 . ?
O10 H10B 0.9300 . ?
C2 C1 1.392(17) . ?
C2 H2A 0.9300 . ?
C25 C26 1.411(17) . ?
C25 C27 1.433(18) . ?
C6 C7 1.404(17) . ?
C6 C10 1.407(17) . ?
O9 H9A 0.9300 . ?
O9 H9B 0.9300 . ?
C1 H1A 0.9300 . ?
C21 C26 1.368(19) . ?
C21 C22 1.392(19) . ?
C5 C4 1.356(17) . ?
C5 H5 0.9300 . ?
C12 C13 1.393(18) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C16 C19 1.395(18) . ?
C16 C17 1.395(18) . ?
C16 C13 1.494(17) . ?
C13 C14 1.415(18) . ?
C26 H26 0.9300 . ?
C18 C17 1.354(16) . ?
C18 H18 0.9300 . ?
C9 C10 1.393(16) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
OW1 HW1A 0.8499 . ?
OW1 HW1B 0.8500 . ?
C19 C20 1.381(18) . ?
C19 H19 0.9300 . ?
C15 C14 1.383(18) . ?
C15 H15 0.9300 . ?
C8 C7 1.376(17) . ?
C8 H8 0.9300 . ?
OW6 HW6A 0.8499 . ?
OW6 HW6B 0.8499 . ?
C7 H7 0.9300 . ?
C22 C23 1.369(19) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C28 C27 1.349(19) . ?
C28 C29 1.414(19) . ?
C28 H28 0.9300 . ?
C30 C29 1.34(2) . ?
C30 H30 0.9300 . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C14 H14 0.9300 . ?
C35 C36 1.419(17) . ?
C35 C37 1.42(4) . ?
C35 C34 1.43(4) . ?
C31 C36 1.36(4) . ?
C31 C32 1.38(4) . ?
OW3 HW3A 0.8499 . ?
OW3 HW3B 0.8499 . ?
C39 C40 1.31(4) . ?
C39 C38 1.47(4) . ?
C36 H36 0.9300 . ?
OW2 HW2A 0.8501 . ?
OW2 HW2B 0.8502 . ?
C38 C37 1.37(3) . ?
C38 H38 0.9300 . ?
C34 C33 1.27(4) . ?
C34 C40 1.392(18) . ?
C32 C33 1.33(3) . ?
C32 H32 0.9300 . ?
OW5 HW5A 0.8499 . ?
OW5 HW5B 0.8501 . ?
C37 H37 0.9300 . ?
C40 H40 0.9300 . ?
OW4 HW4A 0.8499 . ?
OW4 HW4B 0.8499 . ?
C33 H33 0.9300 . ?
O23 H23A 0.9300 . ?
O23 H23B 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
O1 Cu1 O2 80.1(4) . . ?
O1 Cu1 O3 170.8(4) . . ?
O2 Cu1 O3 91.4(4) . . ?
O1 Cu1 N1 93.3(4) . . ?
O2 Cu1 N1 171.8(4) . . ?
O3 Cu1 N1 95.5(4) . . ?
O1 Cu1 Cu2 41.0(2) . . ?
O2 Cu1 Cu2 40.6(3) . . ?
O3 Cu1 Cu2 129.8(3) . . ?
N1 Cu1 Cu2 133.7(3) . . ?
O7 Cu4 O6 83.1(4) . . ?
O7 Cu4 O8 170.5(4) . . ?
O6 Cu4 O8 90.0(4) . . ?
O7 Cu4 N4 93.4(4) . 1_466 ?
O6 Cu4 N4 173.0(4) . 1_466 ?
O8 Cu4 N4 92.8(5) . 1_466 ?
O7 Cu4 O23 77.4(5) . . ?
O6 Cu4 O23 91.0(4) . . ?
O8 Cu4 O23 96.3(5) . . ?
N4 Cu4 O23 82.4(5) 1_466 . ?
O7 Cu4 O2 85.0(4) . 2_566 ?
O6 Cu4 O2 86.1(3) . 2_566 ?
O8 Cu4 O2 101.1(4) . 2_566 ?
N4 Cu4 O2 99.6(4) 1_466 2_566 ?
O23 Cu4 O2 162.4(5) . 2_566 ?
O7 Cu4 Cu3 42.1(3) . . ?
O6 Cu4 Cu3 41.0(3) . . ?
O8 Cu4 Cu3 130.3(3) . . ?
N4 Cu4 Cu3 134.8(3) 1_466 . ?
O23 Cu4 Cu3 80.3(4) . . ?
O2 Cu4 Cu3 86.2(2) 2_566 . ?
O2 Cu2 O1 79.0(4) . . ?
O2 Cu2 O5 173.1(4) . . ?
O1 Cu2 O5 94.1(4) . . ?
O2 Cu2 N3 96.4(4) . . ?
O1 Cu2 N3 172.0(4) . . ?
O5 Cu2 N3 90.3(5) . . ?
O2 Cu2 O4 88.2(4) . . ?
O1 Cu2 O4 97.3(4) . . ?
O5 Cu2 O4 93.4(5) . . ?
N3 Cu2 O4 89.1(4) . . ?
O2 Cu2 Cu1 40.4(2) . . ?
O1 Cu2 Cu1 40.2(2) . . ?
O5 Cu2 Cu1 133.1(3) . . ?
N3 Cu2 Cu1 136.4(3) . . ?
O4 Cu2 Cu1 85.0(3) . . ?
O6 Cu3 O9 175.2(4) . . ?
O6 Cu3 O7 82.1(4) . . ?
O9 Cu3 O7 93.5(4) . . ?
O6 Cu3 N2 94.6(4) . . ?
O9 Cu3 N2 89.9(5) . . ?
O7 Cu3 N2 174.3(4) . . ?
O6 Cu3 O1 83.1(3) . 2_566 ?
O9 Cu3 O1 94.5(5) . 2_566 ?
O7 Cu3 O1 83.4(3) . 2_566 ?
N2 Cu3 O1 101.0(4) . 2_566 ?
O6 Cu3 O10 92.4(4) . . ?
O9 Cu3 O10 89.5(5) . . ?
O7 Cu3 O10 89.2(4) . . ?
N2 Cu3 O10 86.2(4) . . ?
O1 Cu3 O10 171.7(3) 2_566 . ?
O6 Cu3 Cu4 41.4(3) . . ?
O9 Cu3 Cu4 134.3(3) . . ?
O7 Cu3 Cu4 40.8(3) . . ?
N2 Cu3 Cu4 135.5(3) . . ?
O1 Cu3 Cu4 83.2(2) 2_566 . ?
O10 Cu3 Cu4 88.9(3) . . ?
O11 S1 O13 112.5(6) . . ?
O11 S1 O12 113.8(6) . . ?
O13 S1 O12 111.9(6) . . ?
O11 S1 C21 105.7(6) . . ?
O13 S1 C21 107.5(6) . . ?
O12 S1 C21 104.8(6) . . ?
O14 S2 O16 114.3(7) . . ?
O14 S2 O15 112.3(7) . . ?
O16 S2 O15 110.9(7) . . ?
O14 S2 C29 105.8(6) . . ?
O16 S2 C29 106.7(7) . . ?
O15 S2 C29 106.2(6) . . ?
O20 S4 O21 114.9(9) . . ?
O20 S4 O22 112.2(8) . . ?
O21 S4 O22 111.7(9) . . ?
O20 S4 C39 110.8(12) . . ?
O21 S4 C39 103.2(9) . . ?
O22 S4 C39 102.9(9) . . ?
O17 S3 O19 113.0(13) . . ?
O17 S3 O18 110.1(13) . . ?
O19 S3 O18 113.8(12) . . ?
O17 S3 C31 107.6(8) . . ?
O19 S3 C31 107.9(13) . . ?
O18 S3 C31 103.8(13) . . ?
Cu4 O7 Cu3 97.0(4) . . ?
Cu1 O1 Cu2 98.8(4) . . ?
Cu1 O1 Cu3 99.0(4) . 2_566 ?
Cu2 O1 Cu3 100.6(4) . 2_566 ?
Cu1 O2 Cu2 99.0(4) . . ?
Cu1 O2 Cu4 98.7(4) . 2_566 ?
Cu2 O2 Cu4 102.2(4) . 2_566 ?
Cu3 O6 Cu4 97.5(4) . . ?
C11 N3 C15 117.2(11) . . ?
C11 N3 Cu2 120.0(9) . . ?
C15 N3 Cu2 122.7(9) . . ?
C5 N1 C1 116.4(10) . . ?
C5 N1 Cu1 119.7(8) . . ?
C1 N1 Cu1 123.5(8) . . ?
Cu2 O4 H4A 120.0 . . ?
Cu2 O4 H4B 120.0 . . ?
H4A O4 H4B 120.0 . . ?
C9 N2 C8 117.7(11) . . ?
C9 N2 Cu3 119.4(8) . . ?
C8 N2 Cu3 122.4(8) . . ?
Cu1 O3 H3A 120.0 . . ?
Cu1 O3 H3B 120.0 . . ?
H3A O3 H3B 120.0 . . ?
C20 N4 C18 116.2(11) . . ?
C20 N4 Cu4 119.0(9) . 1_644 ?
C18 N4 Cu4 124.7(8) . 1_644 ?
Cu4 O8 H8A 120.0 . . ?
Cu4 O8 H8B 120.0 . . ?
H8A O8 H8B 120.0 . . ?
Cu2 O5 H5A 120.0 . . ?
Cu2 O5 H5B 120.0 . . ?
H5A O5 H5B 120.0 . . ?
C23 C24 C25 118.6(11) . . ?
C23 C24 C30 123.1(12) . . ?
C25 C24 C30 118.2(12) . . ?
N3 C11 C12 123.6(12) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C2 C3 C4 116.2(11) . . ?
C2 C3 C6 121.9(11) . . ?
C4 C3 C6 121.8(11) . . ?
Cu3 O10 H10A 120.0 . . ?
Cu3 O10 H10B 120.0 . . ?
H10A O10 H10B 120.0 . . ?
C3 C2 C1 119.6(11) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C26 C25 C24 118.9(12) . . ?
C26 C25 C27 122.6(12) . . ?
C24 C25 C27 118.3(11) . . ?
C7 C6 C10 116.3(11) . . ?
C7 C6 C3 122.8(11) . . ?
C10 C6 C3 120.8(10) . . ?
Cu3 O9 H9A 120.0 . . ?
Cu3 O9 H9B 120.0 . . ?
H9A O9 H9B 120.0 . . ?
N1 C1 C2 123.1(11) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C26 C21 C22 121.6(12) . . ?
C26 C21 S1 119.1(10) . . ?
C22 C21 S1 119.0(10) . . ?
N1 C5 C4 123.6(12) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C11 C12 C13 120.0(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C5 C4 C3 121.0(12) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C19 C16 C17 116.6(11) . . ?
C19 C16 C13 122.0(11) . . ?
C17 C16 C13 121.4(11) . . ?
C12 C13 C14 116.4(11) . . ?
C12 C13 C16 121.5(11) . . ?
C14 C13 C16 122.1(11) . . ?
C21 C26 C25 120.2(12) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C17 C18 N4 123.9(12) . . ?
C17 C18 H18 118.1 . . ?
N4 C18 H18 118.1 . . ?
N2 C9 C10 122.5(12) . . ?
N2 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C18 C17 C16 120.0(12) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
HW1A OW1 HW1B 104.5 . . ?
C20 C19 C16 119.4(13) . . ?
C20 C19 H19 120.3 . . ?
C16 C19 H19 120.3 . . ?
N3 C15 C14 122.9(13) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C8 C7 123.4(12) . . ?
N2 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
HW6A OW6 HW6B 104.5 . . ?
C8 C7 C6 119.7(12) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C23 C22 C21 119.7(13) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C9 C10 C6 120.3(11) . . ?
C9 C10 H10 119.9 . . ?
C6 C10 H10 119.9 . . ?
C27 C28 C29 119.4(13) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C29 C30 C24 120.9(13) . . ?
C29 C30 H30 119.5 . . ?
C24 C30 H30 119.5 . . ?
N4 C20 C19 123.8(13) . . ?
N4 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C22 C23 C24 120.8(13) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C28 C27 C25 121.5(12) . . ?
C28 C27 H27 119.2 . . ?
C25 C27 H27 119.2 . . ?
C15 C14 C13 119.8(12) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C30 C29 C28 121.5(12) . . ?
C30 C29 S2 120.5(11) . . ?
C28 C29 S2 117.9(10) . . ?
C36 C35 C37 123(3) . . ?
C36 C35 C34 122(3) . . ?
C37 C35 C34 115(2) . . ?
C36 C31 C32 115(2) . . ?
C36 C31 S3 127(2) . . ?
C32 C31 S3 118(2) . . ?
HW3A OW3 HW3B 104.5 . . ?
C40 C39 C38 118(2) . . ?
C40 C39 S4 126(2) . . ?
C38 C39 S4 116.6(19) . . ?
C31 C36 C35 119(3) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.6 . . ?
HW2A OW2 HW2B 104.5 . . ?
C37 C38 C39 124(3) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C33 C34 C40 120(3) . . ?
C33 C34 C35 116(2) . . ?
C40 C34 C35 125(3) . . ?
C33 C32 C31 125(3) . . ?
C33 C32 H32 117.3 . . ?
C31 C32 H32 117.3 . . ?
HW5A OW5 HW5B 104.5 . . ?
C38 C37 C35 119(3) . . ?
C38 C37 H37 120.6 . . ?
C35 C37 H37 120.6 . . ?
C39 C40 C34 120(3) . . ?
C39 C40 H40 119.8 . . ?
C34 C40 H40 119.8 . . ?
HW4A OW4 HW4B 104.5 . . ?
C34 C33 C32 123(3) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
Cu4 O23 H23A 120.0 . . ?
Cu4 O23 H23B 120.0 . . ?
H23A O23 H23B 120.0 . . ?

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
C15 N3 C11 C12 -0.8(19) . . . . ?
Cu2 N3 C11 C12 -178.2(10) . . . . ?
C4 C3 C2 C1 -1.5(17) . . . . ?
C6 C3 C2 C1 176.1(11) . . . . ?
C23 C24 C25 C26 0.2(18) . . . . ?
C30 C24 C25 C26 -177.5(12) . . . . ?
C23 C24 C25 C27 175.9(12) . . . . ?
C30 C24 C25 C27 -1.8(18) . . . . ?
C2 C3 C6 C7 8.7(18) . . . . ?
C4 C3 C6 C7 -173.9(12) . . . . ?
C2 C3 C6 C10 -169.5(12) . . . . ?
C4 C3 C6 C10 7.9(18) . . . . ?
C5 N1 C1 C2 2.3(17) . . . . ?
Cu1 N1 C1 C2 -170.3(9) . . . . ?
C3 C2 C1 N1 -0.5(18) . . . . ?
O11 S1 C21 C26 29.1(12) . . . . ?
O13 S1 C21 C26 149.5(10) . . . . ?
O12 S1 C21 C26 -91.3(11) . . . . ?
O11 S1 C21 C22 -157.1(10) . . . . ?
O13 S1 C21 C22 -36.8(12) . . . . ?
O12 S1 C21 C22 82.4(11) . . . . ?
C1 N1 C5 C4 -2.2(18) . . . . ?
Cu1 N1 C5 C4 170.7(10) . . . . ?
N3 C11 C12 C13 -1(2) . . . . ?
N1 C5 C4 C3 0(2) . . . . ?
C2 C3 C4 C5 1.7(18) . . . . ?
C6 C3 C4 C5 -175.9(11) . . . . ?
C11 C12 C13 C14 2.5(19) . . . . ?
C11 C12 C13 C16 -177.3(12) . . . . ?
C19 C16 C13 C12 -3.6(19) . . . . ?
C17 C16 C13 C12 176.3(12) . . . . ?
C19 C16 C13 C14 176.6(14) . . . . ?
C17 C16 C13 C14 -3.5(19) . . . . ?
C22 C21 C26 C25 -0.5(19) . . . . ?
S1 C21 C26 C25 173.1(9) . . . . ?
C24 C25 C26 C21 0.8(18) . . . . ?
C27 C25 C26 C21 -174.7(12) . . . . ?
C20 N4 C18 C17 -2(2) . . . . ?
Cu4 N4 C18 C17 176.4(10) 1_644 . . . ?
C8 N2 C9 C10 1.6(18) . . . . ?
Cu3 N2 C9 C10 173.4(10) . . . . ?
N4 C18 C17 C16 0(2) . . . . ?
C19 C16 C17 C18 2.1(19) . . . . ?
C13 C16 C17 C18 -177.8(12) . . . . ?
C17 C16 C19 C20 -2(2) . . . . ?
C13 C16 C19 C20 178.3(14) . . . . ?
C11 N3 C15 C14 1(2) . . . . ?
Cu2 N3 C15 C14 178.4(11) . . . . ?
C9 N2 C8 C7 0.0(19) . . . . ?
Cu3 N2 C8 C7 -171.4(10) . . . . ?
N2 C8 C7 C6 0(2) . . . . ?
C10 C6 C7 C8 -1.0(18) . . . . ?
C3 C6 C7 C8 -179.3(12) . . . . ?
C26 C21 C22 C23 -1(2) . . . . ?
S1 C21 C22 C23 -174.5(11) . . . . ?
N2 C9 C10 C6 -3(2) . . . . ?
C7 C6 C10 C9 2.6(18) . . . . ?
C3 C6 C10 C9 -179.1(11) . . . . ?
C23 C24 C30 C29 -176.7(13) . . . . ?
C25 C24 C30 C29 1(2) . . . . ?
C18 N4 C20 C19 2(2) . . . . ?
Cu4 N4 C20 C19 -176.0(13) 1_644 . . . ?
C16 C19 C20 N4 -1(3) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C25 C24 C23 C22 -2(2) . . . . ?
C30 C24 C23 C22 176.0(13) . . . . ?
C29 C28 C27 C25 0(2) . . . . ?
C26 C25 C27 C28 177.2(12) . . . . ?
C24 C25 C27 C28 1.7(19) . . . . ?
N3 C15 C14 C13 0(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C16 C13 C14 C15 177.6(13) . . . . ?
C24 C30 C29 C28 0(2) . . . . ?
C24 C30 C29 S2 -178.9(10) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C27 C28 C29 S2 178.7(10) . . . . ?
O14 S2 C29 C30 99.5(13) . . . . ?
O16 S2 C29 C30 -22.6(14) . . . . ?
O15 S2 C29 C30 -140.9(12) . . . . ?
O14 S2 C29 C28 -79.7(12) . . . . ?
O16 S2 C29 C28 158.2(11) . . . . ?
O15 S2 C29 C28 39.8(13) . . . . ?
O17 S3 C31 C36 83.7(19) . . . . ?
O19 S3 C31 C36 -154.1(18) . . . . ?
O18 S3 C31 C36 -33(2) . . . . ?
O17 S3 C31 C32 -94.2(17) . . . . ?
O19 S3 C31 C32 27.9(19) . . . . ?
O18 S3 C31 C32 149.0(17) . . . . ?
O20 S4 C39 C40 -3(2) . . . . ?
O21 S4 C39 C40 120.4(18) . . . . ?
O22 S4 C39 C40 -123.2(18) . . . . ?
O20 S4 C39 C38 179.0(14) . . . . ?
O21 S4 C39 C38 -57.5(16) . . . . ?
O22 S4 C39 C38 58.8(16) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
S3 C31 C36 C35 -178.0(13) . . . . ?
C37 C35 C36 C31 -178.2(18) . . . . ?
C34 C35 C36 C31 -1(3) . . . . ?
C40 C39 C38 C37 4(3) . . . . ?
S4 C39 C38 C37 -177.8(17) . . . . ?
C36 C35 C34 C33 1(3) . . . . ?
C37 C35 C34 C33 178.5(18) . . . . ?
C36 C35 C34 C40 -179.2(17) . . . . ?
C37 C35 C34 C40 -1(3) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
S3 C31 C32 C33 178.7(15) . . . . ?
C39 C38 C37 C35 -4(3) . . . . ?
C36 C35 C37 C38 -179.7(18) . . . . ?
C34 C35 C37 C38 3(3) . . . . ?
C38 C39 C40 C34 -3(3) . . . . ?
S4 C39 C40 C34 179.4(14) . . . . ?
C33 C34 C40 C39 -178.4(19) . . . . ?
C35 C34 C40 C39 2(3) . . . . ?
C40 C34 C33 C32 179.7(18) . . . . ?
C35 C34 C33 C32 0(3) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?

_refine_diff_density_max         4.999
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.268


# start Validation Reply Form
_vrf_PLAT214_IITKGP-101          
;
PROBLEM: Atom S3 (Anion/Solvent) ADP max/min Ratio 6.5 prolat
RESPONSE: RIGU restraints were applied to atoms in the disordered chains. 
Several of the atoms were still not ideally shaped, which result in these alerts. 
However, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT971_IITKGP-101          
;
PROBLEM: Check Calcd Resid. Dens. 0.48Ang From O10 3.55 eA-3.
RESPONSE: The enlarged displacement parameters are indicative of the 
probable thermal motion or disorder due to weak diffracting nature of the 
crystals, which result in this alert and should be ignored.
;
_vrf_PLAT972_IITKGP-101          
;
PROBLEM: Check Calcd Resid. Dens. 0.04Ang From O23 -4.97 eA-3.
RESPONSE: The enlarged displacement parameters are indicative of the 
probable thermal motion or disorder due to weak diffracting nature of the 
crystals, which result in this alert and should be ignored.
;
_vrf_PLAT975_IITKGP-101          
;
PROBLEM: Check Calcd Resid. Dens. 0.48Ang From O10 . 3.55 eA-3.
RESPONSE: The enlarged displacement parameters are indicative of the 
probable thermal motion or disorder due to weak diffracting nature of the 
crystals, which result in this alert and should be ignored.
;
_vrf_PLAT097_IITKGP-101          
;
PROBLEM: Large Reported Max. (Positive) Residual Density 5.00 eA-3.
RESPONSE: This alert was a result of weak diffracting nature of the crystals.
This residual electron density is most likely not from an unaccounted atom type.
;
_vrf_PLAT220_IITKGP-101          
;
PROBLEM: NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 9.0 Ratio.
RESPONSE: The atom is located in a position where either thermal motion or 
multiple positions are possible. Modeling of the disorder was attempted and 
unsuccessful. The enlarged displacement parameters are indicative of the 
probable thermal motion or disorder, which result in this alert.
;
_vrf_PLAT250_IITKGP-101          
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 5.4 Note
RESPONSE: The atom is located in a position where either thermal motion or 
multiple positions are possible. Modeling of the disorder was attempted and 
unsuccessful. The enlarged displacement parameters are indicative of the 
probable thermal motion or disorder, which result in this alert.
;
_vrf_PLAT341_IITKGP-101          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02435 Ang.
RESPONSE: Crystals were diffracted extremely weakly. Multiple attempts were 
made to grow better diffracting crystals. The enlarged displacement parameters 
are indicative of the probable thermal motion or disorder, which result in 
this alert.
;
_vrf_PLAT417_IITKGP-101          
;
PROBLEM: Short Inter D-H..H-D H4B ..Hw2A . 1.98 Ang. x,y,z = 1_555 Check
RESPONSE: Alert is caused by Hydrogen atoms that are in calculated positions 
and should be ignored.
;
_vrf_PLAT420_IITKGP-101          
;
PROBLEM: D-H Bond Without Acceptor O5 --H5B . Please Check
RESPONSE: Alert is caused by Hydrogen atoms that are in calculated positions 
and should be ignored.
;
_vrf_PLAT922_IITKGP-101          
;
PROBLEM: wR2 in the CIF and FCF Differ by ............... 0.0054 Check
RESPONSE: The crystals showed strong diffuse scattering in the form of 
diffuse Bragg peaks and scattering between them. As the model does not 
account for this type of disorder this is a result in difference in the 
wR2 value. Additionally, a combination of the weak quality of the data, 
disordered lattice, and coordinated water solvent molecules, one disordered 
S atom from the terminal -SO3 group, contribute to this alert.
;
_vrf_PLAT924_IITKGP-101          
;
PROBLEM: The Reported and Calculated Rho(min) Differ by . 2.12 eA-3
RESPONSE: The residual negative density has been reported (-2.649 eA^-3) via 
common methods. According to the IUCr checkcif website, the difference in 
the calculated and reported values may differ slightly due to a differing 
peak interpolation algorithm.
;
_vrf_PLAT934_IITKGP-101          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 7 Check
RESPONSE: Diffraction spots from high angles were weak for this material 
despite several attempts at data collection. This may be because there is 
a large amount of disorder in the structure, especially for the crystallized 
solvent water molecules.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Room temperature slow evaporation'
