# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1556819'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-05 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         'C26 H24 N10 O5 S4 Zn2'
_chemical_formula_sum            'C26 H24 N10 O5 S4 Zn2'
_chemical_formula_weight         815.53

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'
Zn Zn 0.2839 1.4301 '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                   9.7822(6)
_cell_length_b                   10.1096(4)
_cell_length_c                   16.8542(10)
_cell_angle_alpha                102.863(4)
_cell_angle_beta                 96.007(5)
_cell_angle_gamma                106.756(4)
_cell_volume                     1530.30(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5360
_cell_measurement_theta_min      3.038
_cell_measurement_theta_max      24.997

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19504
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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             5360
_reflns_number_gt                4640
_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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0416P)²+2.7827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5360
_refine_ls_number_parameters     427
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
C1 C 0.6109(4) 0.6801(3) 1.0194(2) 0.0480(8) Uani 1 1 d . . . . .
C2 C 0.5924(5) 0.6959(4) 1.1007(2) 0.0641(10) Uani 1 1 d . . . . .
H2 H 0.644369 0.662219 1.136424 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4950(5) 0.7628(5) 1.1274(3) 0.0757(13) Uani 1 1 d . . . . .
H3 H 0.481251 0.775429 1.182018 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4181(5) 0.8110(5) 1.0737(3) 0.0712(12) Uani 1 1 d . . . . .
H4 H 0.351606 0.855718 1.091272 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4415(4) 0.7918(4) 0.9929(2) 0.0518(9) Uani 1 1 d . . . . .
C6 C 0.3606(4) 0.8380(4) 0.9289(2) 0.0577(9) Uani 1 1 d . . . . .
C7 C 0.3053(3) 0.8157(3) 0.7872(2) 0.0466(8) Uani 1 1 d . . . . .
C8 C 0.2220(5) 0.8051(5) 0.6530(3) 0.0755(13) Uani 1 1 d . . . . .
H8A H 0.178499 0.720043 0.607237 0.091 Uiso 1 1 calc R U . . .
H8B H 0.274866 0.881711 0.631103 0.091 Uiso 1 1 calc R U . . .
C9 C 0.1066(5) 0.8458(6) 0.6914(3) 0.0859(14) Uani 1 1 d . . . . .
H9A H 0.016290 0.766532 0.674442 0.103 Uiso 1 1 calc R U . . .
H9B H 0.091283 0.926997 0.674740 0.103 Uiso 1 1 calc R U . . .
C10 C 0.7139(4) 0.6091(3) 0.9834(2) 0.0500(8) Uani 1 1 d . . . . .
C11 C 0.8055(4) 0.5555(3) 0.8622(2) 0.0437(8) Uani 1 1 d . . . . .
C12 C 0.8955(4) 0.4722(4) 0.7435(2) 0.0597(10) Uani 1 1 d . . . . .
H12A H 0.929733 0.515162 0.700277 0.072 Uiso 1 1 calc R U . . .
H12B H 0.847142 0.370363 0.719571 0.072 Uiso 1 1 calc R U . . .
C13 C 1.0198(4) 0.4976(4) 0.8117(2) 0.0597(10) Uani 1 1 d . . . . .
H13A H 1.096720 0.585126 0.814646 0.072 Uiso 1 1 calc R U . . .
H13B H 1.058676 0.418513 0.801805 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4280(4) 0.6663(4) 0.4869(2) 0.0580(10) Uani 1 1 d . . . . .
C15 C 0.4456(5) 0.7082(5) 0.4151(2) 0.0738(13) Uani 1 1 d . . . . .
H15 H 0.391980 0.648518 0.364323 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5422(5) 0.8375(5) 0.4195(2) 0.0725(12) Uani 1 1 d . . . . .
H16 H 0.553248 0.867537 0.371615 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6238(4) 0.9246(5) 0.4940(2) 0.0630(10) Uani 1 1 d . . . . .
H17 H 0.691085 1.012944 0.497328 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6031(4) 0.8772(4) 0.5639(2) 0.0469(8) Uani 1 1 d . . . . .
C19 C 0.6888(4) 0.9619(4) 0.6488(2) 0.0484(8) Uani 1 1 d . . . . .
C20 C 0.7534(3) 0.9456(3) 0.78250(18) 0.0346(7) Uani 1 1 d . . . . .
C21 C 0.8595(3) 0.9442(3) 0.91152(19) 0.0428(7) Uani 1 1 d . . . . .
H21A H 0.921003 0.883829 0.908326 0.051 Uiso 1 1 calc R U . . .
H21B H 0.823052 0.948131 0.963068 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9475(4) 1.0944(4) 0.9098(2) 0.0533(9) Uani 1 1 d . . . . .
H22A H 1.050592 1.109915 0.924315 0.064 Uiso 1 1 calc R U . . .
H22B H 0.922106 1.165960 0.948691 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3240(5) 0.5260(4) 0.4904(3) 0.0700(12) Uani 1 1 d . . . . .
N1 N 0.7115(3) 0.6043(3) 0.90157(16) 0.0439(6) Uani 1 1 d . . . . .
N2 N 0.5355(3) 0.7273(3) 0.96731(16) 0.0433(6) Uani 1 1 d . . . . .
N3 N 0.3875(3) 0.7964(3) 0.85193(17) 0.0443(6) Uani 1 1 d . . . . .
N4 N 0.3227(3) 0.7769(3) 0.71199(18) 0.0468(7) Uani 1 1 d . . . . .
N5 N 0.7968(3) 0.5395(3) 0.78234(18) 0.0503(7) Uani 1 1 d D . . . .
N6 N 0.3295(3) 0.5110(3) 0.56747(19) 0.0574(8) Uani 1 1 d . . . . .
N7 N 0.5070(3) 0.7522(3) 0.55961(16) 0.0455(7) Uani 1 1 d . . . . .
N8 N 0.6646(3) 0.8898(3) 0.70735(15) 0.0374(6) Uani 1 1 d . . . . .
N9 N 0.7377(3) 0.8831(2) 0.84164(15) 0.0348(5) Uani 1 1 d . . . . .
O1 O 0.7860(3) 0.5623(3) 1.02629(16) 0.0675(7) Uani 1 1 d . . . . .
O2 O 0.2801(4) 0.9058(4) 0.9516(2) 0.0946(11) Uani 1 1 d . . . . .
O3 O 0.2488(4) 0.4426(3) 0.4252(2) 0.1094(13) Uani 1 1 d . . . . .
O4 O 0.7707(3) 1.0828(3) 0.65630(18) 0.0839(10) Uani 1 1 d . . . . .
S1 S 0.94859(11) 0.51189(11) 0.90664(6) 0.0585(3) Uani 1 1 d . . . . .
S2 S 0.16376(12) 0.89164(12) 0.80137(8) 0.0698(3) Uani 1 1 d . . . . .
S4 S 0.90307(10) 1.10555(9) 0.80567(6) 0.0521(2) Uani 1 1 d . . . . .
Zn1 Zn 0.57067(4) 0.71531(4) 0.84787(2) 0.03842(11) Uani 1 1 d . . . . .
Zn2 Zn 0.47196(4) 0.68956(4) 0.66554(2) 0.04214(12) Uani 1 1 d . . . . .
C24 C 0.2412(4) 0.3922(4) 0.5856(3) 0.0656(11) Uani 1 1 d D . . . .
S3A S 0.1047(7) 0.2786(6) 0.4935(4) 0.0738(7) Uani 0.372(5) 1 d . . P A 1
N10A N 0.2439(16) 0.373(2) 0.6519(10) 0.0738(7) Uani 0.372(5) 1 d D . P A 1
C25A C 0.1245(13) 0.2449(14) 0.6447(9) 0.0738(7) Uani 0.372(5) 1 d . . P A 1
H25A H 0.160955 0.164964 0.643249 0.089 Uiso 0.372(5) 1 calc R U P A 1
H25B H 0.078144 0.257877 0.692686 0.089 Uiso 0.372(5) 1 calc R U P A 1
C26A C 0.0198(13) 0.2132(13) 0.5711(8) 0.0738(7) Uani 0.372(5) 1 d . . P A 1
H26A H -0.054234 0.256979 0.583714 0.089 Uiso 0.372(5) 1 calc R U P A 1
H26B H -0.026948 0.110387 0.551010 0.089 Uiso 0.372(5) 1 calc R U P A 1
S3B S 0.0990(4) 0.2463(3) 0.5168(2) 0.0738(7) Uani 0.628(5) 1 d . . P A 2
C26B C 0.0739(8) 0.1457(7) 0.5900(4) 0.0738(7) Uani 0.628(5) 1 d . . P A 2
H26C H -0.027447 0.116346 0.595475 0.089 Uiso 0.628(5) 1 calc R U P A 2
H26D H 0.101114 0.060343 0.571987 0.089 Uiso 0.628(5) 1 calc R U P A 2
C25B C 0.1674(8) 0.2376(8) 0.6724(5) 0.0738(7) Uani 0.628(5) 1 d . . P A 2
H25C H 0.106032 0.260763 0.711322 0.089 Uiso 0.628(5) 1 calc R U P A 2
H25D H 0.223489 0.184820 0.694717 0.089 Uiso 0.628(5) 1 calc R U P A 2
N10B N 0.2665(9) 0.3709(13) 0.6617(6) 0.0738(7) Uani 0.628(5) 1 d D . P A 2
O5 O 0.5261(2) 0.5812(2) 0.73887(13) 0.0408(5) Uani 1 1 d D . . . .
H H 0.717(3) 0.543(4) 0.756(2) 0.053(10) Uiso 1 1 d D . . . .
H5 H 0.448(3) 0.510(3) 0.730(2) 0.059(11) Uiso 1 1 d 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
C1 N2 1.340(4) . ?
C1 C2 1.381(5) . ?
C1 C10 1.500(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 N2 1.327(4) . ?
C5 C6 1.505(5) . ?
C6 O2 1.223(4) . ?
C6 N3 1.350(4) . ?
C7 N4 1.286(4) . ?
C7 N3 1.369(4) . ?
C7 S2 1.779(3) . ?
C8 N4 1.457(5) . ?
C8 C9 1.471(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 S2 1.792(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.217(4) . ?
C10 N1 1.367(4) . ?
C11 N5 1.310(4) . ?
C11 N1 1.331(4) . ?
C11 S1 1.731(3) . ?
C12 N5 1.461(4) . ?
C12 C13 1.503(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 S1 1.804(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N7 1.340(4) . ?
C14 C15 1.380(6) . ?
C14 C23 1.506(6) . ?
C15 C16 1.355(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 N7 1.321(4) . ?
C18 C19 1.507(5) . ?
C19 O4 1.224(4) . ?
C19 N8 1.354(4) . ?
C20 N9 1.293(4) . ?
C20 N8 1.359(4) . ?
C20 S4 1.773(3) . ?
C21 N9 1.465(4) . ?
C21 C22 1.523(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 S4 1.800(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O3 1.233(4) . ?
C23 N6 1.338(5) . ?
N1 Zn1 2.249(3) . ?
N2 Zn1 2.061(3) . ?
N3 Zn1 2.176(3) . ?
N4 Zn2 2.049(3) . ?
N5 H 0.876(18) . ?
N6 C24 1.380(5) . ?
N6 Zn2 2.161(3) . ?
N7 Zn2 2.052(3) . ?
N8 Zn2 2.244(2) . ?
N9 Zn1 2.019(2) . ?
Zn1 O5 1.946(2) . ?
Zn1 Zn2 3.0531(6) . ?
Zn2 O5 1.951(2) . ?
C24 N10A 1.175(15) . ?
C24 N10B 1.355(10) . ?
C24 S3B 1.781(5) . ?
C24 S3A 1.844(7) . ?
S3A C26A 1.770(13) . ?
N10A C25A 1.44(2) . ?
C25A C26A 1.434(16) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
S3B C26B 1.758(8) . ?
C26B C25B 1.517(9) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C25B N10B 1.477(12) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
O5 H5 0.862(19) . ?

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
N2 C1 C2 121.2(4) . . ?
N2 C1 C10 115.8(3) . . ?
C2 C1 C10 123.0(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N2 C5 C4 121.0(4) . . ?
N2 C5 C6 116.2(3) . . ?
C4 C5 C6 122.8(4) . . ?
O2 C6 N3 128.3(4) . . ?
O2 C6 C5 117.9(3) . . ?
N3 C6 C5 113.8(3) . . ?
N4 C7 N3 122.3(3) . . ?
N4 C7 S2 115.4(3) . . ?
N3 C7 S2 122.2(3) . . ?
N4 C8 C9 111.8(4) . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 S2 107.4(3) . . ?
C8 C9 H9A 110.2 . . ?
S2 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
S2 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O1 C10 N1 127.7(3) . . ?
O1 C10 C1 120.1(3) . . ?
N1 C10 C1 112.2(3) . . ?
N5 C11 N1 120.2(3) . . ?
N5 C11 S1 113.4(3) . . ?
N1 C11 S1 126.3(3) . . ?
N5 C12 C13 105.7(3) . . ?
N5 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
N5 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 S1 106.7(3) . . ?
C12 C13 H13A 110.4 . . ?
S1 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
S1 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N7 C14 C15 120.1(4) . . ?
N7 C14 C23 115.6(3) . . ?
C15 C14 C23 124.3(4) . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 118.0(4) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
N7 C18 C17 121.2(3) . . ?
N7 C18 C19 116.0(3) . . ?
C17 C18 C19 122.7(3) . . ?
O4 C19 N8 128.5(3) . . ?
O4 C19 C18 117.9(3) . . ?
N8 C19 C18 113.6(3) . . ?
N9 C20 N8 122.3(3) . . ?
N9 C20 S4 115.0(2) . . ?
N8 C20 S4 122.7(2) . . ?
N9 C21 C22 109.9(3) . . ?
N9 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N9 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 S4 106.1(2) . . ?
C21 C22 H22A 110.5 . . ?
S4 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
S4 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
O3 C23 N6 129.3(4) . . ?
O3 C23 C14 118.4(4) . . ?
N6 C23 C14 112.3(3) . . ?
C11 N1 C10 119.6(3) . . ?
C11 N1 Zn1 123.6(2) . . ?
C10 N1 Zn1 116.0(2) . . ?
C5 N2 C1 120.6(3) . . ?
C5 N2 Zn1 117.6(2) . . ?
C1 N2 Zn1 121.6(2) . . ?
C6 N3 C7 118.6(3) . . ?
C6 N3 Zn1 113.8(2) . . ?
C7 N3 Zn1 127.5(2) . . ?
C7 N4 C8 113.1(3) . . ?
C7 N4 Zn2 129.8(2) . . ?
C8 N4 Zn2 117.0(2) . . ?
C11 N5 C12 116.0(3) . . ?
C11 N5 H 116(2) . . ?
C12 N5 H 125(2) . . ?
C23 N6 C24 122.3(3) . . ?
C23 N6 Zn2 117.1(3) . . ?
C24 N6 Zn2 120.4(3) . . ?
C18 N7 C14 121.0(3) . . ?
C18 N7 Zn2 120.1(2) . . ?
C14 N7 Zn2 118.9(3) . . ?
C19 N8 C20 118.5(3) . . ?
C19 N8 Zn2 113.3(2) . . ?
C20 N8 Zn2 128.2(2) . . ?
C20 N9 C21 113.9(2) . . ?
C20 N9 Zn1 128.3(2) . . ?
C21 N9 Zn1 117.78(19) . . ?
C11 S1 C13 90.62(17) . . ?
C7 S2 C9 90.05(19) . . ?
C20 S4 C22 91.38(15) . . ?
O5 Zn1 N9 104.68(10) . . ?
O5 Zn1 N2 141.77(10) . . ?
N9 Zn1 N2 112.06(10) . . ?
O5 Zn1 N3 104.21(10) . . ?
N9 Zn1 N3 104.41(10) . . ?
N2 Zn1 N3 76.99(11) . . ?
O5 Zn1 N1 92.93(9) . . ?
N9 Zn1 N1 95.05(10) . . ?
N2 Zn1 N1 74.06(10) . . ?
N3 Zn1 N1 149.57(10) . . ?
O5 Zn1 Zn2 38.49(6) . . ?
N9 Zn1 Zn2 84.72(7) . . ?
N2 Zn1 Zn2 152.59(8) . . ?
N3 Zn1 Zn2 77.88(7) . . ?
N1 Zn1 Zn2 127.80(7) . . ?
O5 Zn2 N4 108.59(10) . . ?
O5 Zn2 N7 144.53(10) . . ?
N4 Zn2 N7 106.87(11) . . ?
O5 Zn2 N6 98.23(11) . . ?
N4 Zn2 N6 99.82(12) . . ?
N7 Zn2 N6 75.94(12) . . ?
O5 Zn2 N8 99.59(9) . . ?
N4 Zn2 N8 97.23(10) . . ?
N7 Zn2 N8 75.44(10) . . ?
N6 Zn2 N8 149.89(11) . . ?
O5 Zn2 Zn1 38.35(6) . . ?
N4 Zn2 Zn1 82.36(8) . . ?
N7 Zn2 Zn1 150.47(8) . . ?
N6 Zn2 Zn1 131.15(9) . . ?
N8 Zn2 Zn1 75.59(6) . . ?
N10A C24 N6 124.8(9) . . ?
N10B C24 N6 120.0(5) . . ?
N10B C24 S3B 112.2(5) . . ?
N6 C24 S3B 127.6(4) . . ?
N10A C24 S3A 124.7(9) . . ?
N6 C24 S3A 110.1(4) . . ?
C26A S3A C24 80.5(4) . . ?
C24 N10A C25A 106.5(12) . . ?
C26A C25A N10A 111.0(12) . . ?
C26A C25A H25A 109.4 . . ?
N10A C25A H25A 109.4 . . ?
C26A C25A H25B 109.4 . . ?
N10A C25A H25B 109.4 . . ?
H25A C25A H25B 108.0 . . ?
C25A C26A S3A 110.5(9) . . ?
C25A C26A H26A 109.6 . . ?
S3A C26A H26A 109.6 . . ?
C25A C26A H26B 109.6 . . ?
S3A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C26B S3B C24 93.5(3) . . ?
C25B C26B S3B 108.7(5) . . ?
C25B C26B H26C 110.0 . . ?
S3B C26B H26C 110.0 . . ?
C25B C26B H26D 109.9 . . ?
S3B C26B H26D 109.9 . . ?
H26C C26B H26D 108.3 . . ?
N10B C25B C26B 110.1(7) . . ?
N10B C25B H25C 109.6 . . ?
C26B C25B H25C 109.6 . . ?
N10B C25B H25D 109.6 . . ?
C26B C25B H25D 109.6 . . ?
H25C C25B H25D 108.2 . . ?
C24 N10B C25B 114.7(6) . . ?
Zn1 O5 Zn2 103.15(9) . . ?
Zn1 O5 H5 115(2) . . ?
Zn2 O5 H5 102(3) . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.055


# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1556822'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-09-05 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         'C96 H74 N24 Na2 O14 S8 Zn4, 6(C3 H7 N O)'
_chemical_formula_sum            'C114 H116 N30 Na2 O20 S8 Zn4'
_chemical_formula_weight         2790.30

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.853(5)
_cell_length_b                   21.374(5)
_cell_length_c                   17.358(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.118(5)
_cell_angle_gamma                90.0
_cell_volume                     6253(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    10595
_cell_measurement_theta_min      2.431
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34297
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             10595
_reflns_number_gt                9296
_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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0730P)²+26.2538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10595
_refine_ls_number_parameters     790
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.0787(3) 0.1004(2) 0.4607(3) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.0084(3) 0.0925(2) 0.4997(3) 0.0429(13) Uani 1 1 d . . . . .
H2 H -0.024517 0.057328 0.489650 0.051 Uiso 1 1 calc R U . . .
C3 C -0.0135(3) 0.1369(3) 0.5539(3) 0.0517(15) Uani 1 1 d . . . . .
H3 H -0.061811 0.132315 0.581426 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0350(4) 0.1876(3) 0.5676(3) 0.0500(15) Uani 1 1 d . . . . .
H4 H 0.020765 0.218067 0.604928 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1048(3) 0.1935(2) 0.5262(3) 0.0363(11) Uani 1 1 d . . . . .
C6 C 0.1645(3) 0.2454(2) 0.5367(3) 0.0389(12) Uani 1 1 d . . . . .
C7 C 0.2872(3) 0.2810(2) 0.4914(3) 0.0314(10) Uani 1 1 d . . . . .
C8 C 0.4049(3) 0.3193(2) 0.4607(3) 0.0384(11) Uani 1 1 d . . . . .
C9 C 0.4780(3) 0.3236(3) 0.4235(4) 0.0530(15) Uani 1 1 d . . . . .
H9 H 0.493514 0.293507 0.386193 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5275(4) 0.3732(3) 0.4429(5) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.578135 0.376470 0.419393 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5043(5) 0.4178(3) 0.4956(5) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.539443 0.451099 0.507715 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4313(5) 0.4152(3) 0.5313(4) 0.0646(19) Uani 1 1 d . . . . .
H12 H 0.415532 0.446606 0.566795 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3817(4) 0.3654(2) 0.5140(3) 0.0473(14) Uani 1 1 d . . . . .
C14 C 0.1109(3) 0.0547(2) 0.4029(3) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.2163(2) 0.03348(18) 0.3208(2) 0.0215(8) Uani 1 1 d . . . . .
C16 C 0.3068(2) 0.00309(19) 0.2335(2) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.3762(3) 0.0036(2) 0.1906(3) 0.0284(10) Uani 1 1 d . . . . .
H17 H 0.417303 0.032686 0.201991 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3846(3) -0.0388(3) 0.1313(3) 0.0398(12) Uani 1 1 d . . . . .
H18 H 0.431937 -0.038715 0.101691 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3250(3) -0.0817(3) 0.1138(3) 0.0441(13) Uani 1 1 d . . . . .
H19 H 0.332182 -0.110350 0.072507 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2557(3) -0.0830(2) 0.1557(3) 0.0378(11) Uani 1 1 d . . . . .
H20 H 0.215050 -0.112327 0.144135 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5453(2) 0.06141(18) 0.3293(2) 0.0200(8) Uani 1 1 d . . . . .
C22 C 0.6225(2) 0.0672(2) 0.3036(2) 0.0264(9) Uani 1 1 d . . . . .
H22 H 0.661310 0.036847 0.317015 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6421(3) 0.1175(2) 0.2581(3) 0.0310(10) Uani 1 1 d . . . . .
H23 H 0.694524 0.121892 0.238903 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5844(3) 0.1623(2) 0.2403(3) 0.0293(10) Uani 1 1 d . . . . .
H24 H 0.596820 0.197409 0.209039 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5088(2) 0.15404(19) 0.2692(2) 0.0218(8) Uani 1 1 d . . . . .
C26 C 0.4420(2) 0.1994(2) 0.2534(2) 0.0259(9) Uani 1 1 d . . . . .
C27 C 0.3084(2) 0.21910(18) 0.2733(2) 0.0214(8) Uani 1 1 d . . . . .
C28 C 0.1828(2) 0.25273(19) 0.2854(2) 0.0235(9) Uani 1 1 d . . . . .
C29 C 0.2079(3) 0.2946(2) 0.2285(2) 0.0275(9) Uani 1 1 d . . . . .
C30 C 0.1050(3) 0.2560(2) 0.3129(3) 0.0291(10) Uani 1 1 d . . . . .
H30 H 0.086819 0.227949 0.351477 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0551(3) 0.3011(2) 0.2827(3) 0.0343(11) Uani 1 1 d . . . . .
H31 H 0.002272 0.304085 0.301256 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0806(3) 0.3423(2) 0.2257(3) 0.0373(11) Uani 1 1 d . . . . .
H32 H 0.044792 0.372481 0.205564 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1570(3) 0.3396(2) 0.1982(3) 0.0346(11) Uani 1 1 d . . . . .
H33 H 0.174635 0.367872 0.159622 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5166(2) 0.00736(18) 0.3775(2) 0.0211(8) Uani 1 1 d . . . . .
C35 C 0.4044(3) -0.03485(18) 0.4381(2) 0.0229(9) Uani 1 1 d . . . . .
C36 C 0.3655(3) -0.1285(2) 0.5095(3) 0.0355(11) Uani 1 1 d . . . . .
C37 C 0.3489(4) -0.1848(3) 0.5482(3) 0.0520(15) Uani 1 1 d . . . . .
H37 H 0.388813 -0.215551 0.555875 0.062 Uiso 1 1 calc R U . . .
C38 C 0.2725(4) -0.1937(3) 0.5745(4) 0.0647(19) Uani 1 1 d . . . . .
H38 H 0.259826 -0.231232 0.601014 0.078 Uiso 1 1 calc R U . . .
C038 C 0.3070(3) -0.0834(2) 0.4987(3) 0.0350(11) Uani 1 1 d . . . . .
C39 C 0.2140(4) -0.1495(3) 0.5633(4) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.161866 -0.157489 0.581497 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2300(3) -0.0939(3) 0.5262(3) 0.0537(16) Uani 1 1 d . . . . .
H40 H 0.189705 -0.063327 0.519433 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2470(3) -0.0401(2) 0.2154(3) 0.0283(9) Uani 1 1 d . . . . .
C48 C 0.3743(4) -0.0134(3) 0.9046(4) 0.0632(17) Uani 1 1 d . . . . .
H48A H 0.429249 0.000571 0.911656 0.095 Uiso 1 1 calc R U . . .
H48B H 0.346624 -0.012169 0.954136 0.095 Uiso 1 1 calc R U . . .
H48C H 0.374090 -0.056337 0.884685 0.095 Uiso 1 1 calc R U . . .
C49 C 0.3792(5) 0.0777(3) 0.8196(4) 0.072(2) Uani 1 1 d . . . . .
H49A H 0.433376 0.077315 0.840116 0.107 Uiso 1 1 calc R U . . .
H49B H 0.380771 0.073564 0.763394 0.107 Uiso 1 1 calc R U . . .
H49C H 0.353236 0.117124 0.833398 0.107 Uiso 1 1 calc R U . . .
C51 C 0.2075(5) 0.1576(4) 1.0080(5) 0.083(2) Uani 1 1 d . . . . .
H51 H 0.199384 0.200152 1.021545 0.099 Uiso 1 1 calc R U . . .
C52 C 0.2081(5) 0.0482(4) 1.0436(6) 0.092(3) Uani 1 1 d . . . . .
H52A H 0.195749 0.022454 1.088776 0.137 Uiso 1 1 calc R U . . .
H52B H 0.173918 0.035759 1.000515 0.137 Uiso 1 1 calc R U . . .
H52C H 0.263786 0.042238 1.029388 0.137 Uiso 1 1 calc R U . . .
C53 C 0.1698(6) 0.1297(4) 1.1401(4) 0.088(2) Uani 1 1 d . . . . .
H53A H 0.163390 0.091193 1.170126 0.132 Uiso 1 1 calc R U . . .
H53B H 0.210331 0.156100 1.164307 0.132 Uiso 1 1 calc R U . . .
H53C H 0.119251 0.152325 1.138461 0.132 Uiso 1 1 calc R U . . .
C54 C 0.4079(4) 0.2219(3) 0.9765(4) 0.0676(18) Uani 1 1 d . . . . .
H54 H 0.363714 0.241328 1.000527 0.081 Uiso 1 1 calc R U . . .
C078 C 0.5114(5) 0.1454(4) 0.9882(5) 0.084(2) Uani 1 1 d . . . . .
H07A H 0.523137 0.108782 1.020172 0.127 Uiso 1 1 calc R U . . .
H07B H 0.508494 0.132870 0.934013 0.127 Uiso 1 1 calc R U . . .
H07C H 0.553370 0.176698 0.994841 0.127 Uiso 1 1 calc R U . . .
C084 C 0.4002(5) 0.1437(4) 1.0760(4) 0.085(2) Uani 1 1 d . . . . .
H08A H 0.431085 0.107303 1.092756 0.128 Uiso 1 1 calc R U . . .
H08B H 0.397325 0.174191 1.118025 0.128 Uiso 1 1 calc R U . . .
H08C H 0.346422 0.130305 1.061913 0.128 Uiso 1 1 calc R U . . .
N3 N 0.1836(2) 0.07061(16) 0.3749(2) 0.0232(7) Uani 1 1 d . . . . .
N2 N 0.1252(2) 0.15057(17) 0.4733(2) 0.0291(8) Uani 1 1 d . . . . .
N1 N 0.2259(2) 0.24022(16) 0.4881(2) 0.0290(8) Uani 1 1 d . . . . .
N5 N 0.3507(2) 0.27201(18) 0.4492(2) 0.0353(9) Uani 1 1 d . . . . .
N4 N 0.28844(19) 0.04353(15) 0.29388(18) 0.0184(7) Uani 1 1 d . . . . .
N6 N 0.43951(19) 0.01096(15) 0.39444(19) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.49001(19) 0.10417(15) 0.31193(18) 0.0188(7) Uani 1 1 d . . . . .
N8 N 0.3722(2) 0.18167(15) 0.28498(19) 0.0211(7) Uani 1 1 d . . . . .
N9 N 0.2407(2) 0.21009(15) 0.30967(19) 0.0209(7) Uani 1 1 d . . . . .
N10 N 0.3308(2) -0.03008(17) 0.4589(2) 0.0277(8) Uani 1 1 d . . . . .
N13 N 0.3355(3) 0.0265(2) 0.8516(3) 0.0446(11) Uani 1 1 d . . . . .
N14 N 0.4373(3) 0.1716(2) 1.0110(3) 0.0454(11) Uani 1 1 d . . . . .
N15 N 0.1942(4) 0.1140(3) 1.0619(4) 0.0724(16) Uani 1 1 d . . . . .
O2 O 0.0714(2) 0.00829(16) 0.3861(2) 0.0442(9) Uani 1 1 d . . . . .
O1 O 0.1535(3) 0.28603(19) 0.5864(2) 0.0633(12) Uani 1 1 d . . . . .
O3 O 0.56424(18) -0.03443(14) 0.39589(17) 0.0284(7) Uani 1 1 d . . . . .
O4 O 0.45549(19) 0.24660(16) 0.2146(2) 0.0405(9) Uani 1 1 d . . . . .
O7 O 0.33504(16) 0.13166(12) 0.44331(15) 0.0199(6) Uani 1 1 d D . . . .
O9 O 0.4319(3) 0.2457(3) 0.9167(3) 0.0890(19) Uani 1 1 d . . . . .
O10 O 0.2296(4) 0.1458(3) 0.9414(4) 0.0987(18) Uani 1 1 d . . . . .
S2 S 0.16673(6) -0.03003(5) 0.27693(7) 0.0300(3) Uani 1 1 d . . . . .
S1 S 0.28841(10) 0.34829(6) 0.55071(8) 0.0469(4) Uani 1 1 d . . . . .
S3 S 0.30739(7) 0.28227(5) 0.20779(6) 0.0298(3) Uani 1 1 d . . . . .
S4 S 0.45407(7) -0.10366(5) 0.46862(6) 0.0283(3) Uani 1 1 d . . . . .
Zn2 Zn 0.37586(3) 0.09038(2) 0.35173(2) 0.01769(13) Uani 1 1 d . . . . .
Zn1 Zn 0.22911(3) 0.16213(2) 0.41157(3) 0.02126(14) Uani 1 1 d . . . . .
Na Na 0.32476(12) 0.07463(11) 0.55320(12) 0.0492(6) Uani 1 1 d . . . . .
C50 C 0.2602(5) 0.0192(4) 0.8304(5) 0.0695(19) Uani 1 1 d . . . . .
H50 H 0.239548 0.048030 0.793864 0.083 Uiso 1 1 calc R U . . .
O8 O 0.2183(5) -0.0185(5) 0.8522(5) 0.152(3) Uani 1 1 d . . . . .
C62 C 0.0429(6) 0.0861(6) 0.7333(7) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
H62A H 0.034592 0.120162 0.770150 0.092 Uiso 0.589(5) 1 calc R U P A 1
H62B H 0.002401 0.088147 0.692825 0.092 Uiso 0.589(5) 1 calc R U P A 1
H62C H 0.039051 0.045818 0.760108 0.092 Uiso 0.589(5) 1 calc R U P A 1
N11A N 0.1170(5) 0.0917(5) 0.7008(5) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
C61A C 0.1613(6) 0.1478(6) 0.7241(6) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
H61A H 0.213051 0.148091 0.698469 0.092 Uiso 0.589(5) 1 calc R U P A 1
H61B H 0.131381 0.185215 0.709389 0.092 Uiso 0.589(5) 1 calc R U P A 1
H61C H 0.169077 0.147364 0.780091 0.092 Uiso 0.589(5) 1 calc R U P A 1
O5A O 0.2118(4) 0.0590(5) 0.6165(5) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
C60A C 0.1595(8) 0.0566(10) 0.6454(11) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
H60A H 0.130884 0.020053 0.631243 0.073 Uiso 0.589(5) 1 calc R U P A 1
C60 C 0.1443(11) 0.0516(16) 0.6488(16) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
H60 H 0.130933 0.094516 0.643453 0.073 Uiso 0.411(5) 1 calc R U P A 2
C62B C 0.0612(9) 0.0545(9) 0.7471(10) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
H62D H 0.036475 0.024036 0.781749 0.092 Uiso 0.411(5) 1 calc R U P A 2
H62E H 0.093176 0.083983 0.777326 0.092 Uiso 0.411(5) 1 calc R U P A 2
H62F H 0.019841 0.077453 0.719164 0.092 Uiso 0.411(5) 1 calc R U P A 2
N11B N 0.1112(7) 0.0224(7) 0.6931(7) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
C61B C 0.1084(9) -0.0417(8) 0.6974(9) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
H61D H 0.075500 -0.054203 0.741272 0.092 Uiso 0.411(5) 1 calc R U P A 2
H61E H 0.085355 -0.058470 0.649745 0.092 Uiso 0.411(5) 1 calc R U P A 2
H61F H 0.162169 -0.058229 0.704101 0.092 Uiso 0.411(5) 1 calc R U P A 2
O5B O 0.2064(7) 0.0257(7) 0.5998(7) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
O6A O 0.3473(6) 0.1685(4) 0.6308(5) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
C63A C 0.3937(8) 0.2116(5) 0.6355(6) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
H63A H 0.436040 0.212628 0.599444 0.086 Uiso 0.682(5) 1 calc R U P A 1
N14A N 0.3905(6) 0.2579(4) 0.6870(5) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
C65A C 0.3263(7) 0.2608(6) 0.7380(7) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
H65A H 0.332433 0.297093 0.771998 0.108 Uiso 0.682(5) 1 calc R U P A 1
H65B H 0.276772 0.264730 0.708709 0.108 Uiso 0.682(5) 1 calc R U P A 1
H65C H 0.324655 0.222508 0.769102 0.108 Uiso 0.682(5) 1 calc R U P A 1
C64A C 0.4484(7) 0.3081(5) 0.6862(6) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
H64A H 0.436753 0.337566 0.727901 0.108 Uiso 0.682(5) 1 calc R U P A 1
H64B H 0.501637 0.290626 0.693525 0.108 Uiso 0.682(5) 1 calc R U P A 1
H64C H 0.445848 0.329926 0.636631 0.108 Uiso 0.682(5) 1 calc R U P A 1
N14B N 0.3122(10) 0.2177(8) 0.7148(10) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
O6B O 0.2967(11) 0.1434(7) 0.6273(9) 0.0721(12) Uani 0.318(5) 1 d . . P A 2
C64B C 0.2371(13) 0.2070(10) 0.7563(12) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
H64D H 0.232878 0.236787 0.799038 0.108 Uiso 0.318(5) 1 calc R U P A 2
H64E H 0.192383 0.212888 0.720930 0.108 Uiso 0.318(5) 1 calc R U P A 2
H64F H 0.236315 0.164218 0.776597 0.108 Uiso 0.318(5) 1 calc R U P A 2
C65B C 0.3604(16) 0.2678(11) 0.7501(14) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
H65D H 0.331843 0.285616 0.794050 0.108 Uiso 0.318(5) 1 calc R U P A 2
H65E H 0.411092 0.250407 0.767748 0.108 Uiso 0.318(5) 1 calc R U P A 2
H65F H 0.370353 0.300645 0.711911 0.108 Uiso 0.318(5) 1 calc R U P A 2
C63B C 0.3354(17) 0.1836(11) 0.6522(13) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
H63B H 0.384707 0.193046 0.628447 0.086 Uiso 0.318(5) 1 calc R U P A 2
H7 H 0.359(3) 0.1686(13) 0.449(3) 0.029(13) Uiso 1 1 d 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
C1 N2 1.347(6) . ?
C1 C2 1.376(6) . ?
C1 C14 1.502(6) . ?
C2 C3 1.386(8) . ?
C3 C4 1.378(8) . ?
C4 C5 1.385(7) . ?
C5 N2 1.344(6) . ?
C5 C6 1.509(7) . ?
C6 O1 1.238(6) . ?
C6 N1 1.341(6) . ?
C7 N5 1.313(6) . ?
C7 N1 1.352(6) . ?
C7 S1 1.769(5) . ?
C8 N5 1.377(6) . ?
C8 C9 1.395(8) . ?
C8 C13 1.408(8) . ?
C9 C10 1.390(9) . ?
C10 C11 1.378(11) . ?
C11 C12 1.379(11) . ?
C12 C13 1.385(8) . ?
C13 S1 1.737(7) . ?
C14 O2 1.229(6) . ?
C14 N3 1.363(5) . ?
C15 N4 1.321(5) . ?
C15 N3 1.349(5) . ?
C15 S2 1.765(4) . ?
C16 C17 1.388(6) . ?
C16 N4 1.394(5) . ?
C16 C41 1.402(6) . ?
C17 C18 1.380(6) . ?
C18 C19 1.393(7) . ?
C19 C20 1.377(7) . ?
C20 C41 1.392(6) . ?
C21 N7 1.339(5) . ?
C21 C22 1.382(6) . ?
C21 C34 1.506(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.398(7) . ?
C24 C25 1.381(6) . ?
C25 N7 1.337(5) . ?
C25 C26 1.511(6) . ?
C26 O4 1.234(5) . ?
C26 N8 1.352(5) . ?
C27 N9 1.319(5) . ?
C27 N8 1.356(5) . ?
C27 S3 1.766(4) . ?
C28 C30 1.398(6) . ?
C28 C29 1.399(6) . ?
C28 N9 1.399(5) . ?
C29 C33 1.392(6) . ?
C29 S3 1.736(4) . ?
C30 C31 1.380(6) . ?
C31 C32 1.393(7) . ?
C32 C33 1.375(7) . ?
C34 O3 1.242(5) . ?
C34 N6 1.336(5) . ?
C35 N10 1.297(6) . ?
C35 N6 1.373(5) . ?
C35 S4 1.773(4) . ?
C36 C038 1.391(7) . ?
C36 C37 1.406(7) . ?
C36 S4 1.737(5) . ?
C37 C38 1.381(9) . ?
C38 C39 1.377(10) . ?
C038 N10 1.392(6) . ?
C038 C40 1.401(7) . ?
C39 C40 1.379(8) . ?
C41 S2 1.739(4) . ?
C48 N13 1.414(8) . ?
C49 N13 1.431(8) . ?
C51 O10 1.241(10) . ?
C51 N15 1.340(10) . ?
C52 N15 1.460(10) . ?
C53 N15 1.459(10) . ?
C54 O9 1.226(8) . ?
C54 N14 1.326(8) . ?
C078 N14 1.424(8) . ?
C084 N14 1.422(8) . ?
N3 Zn1 2.195(3) . ?
N2 Zn1 2.069(4) . ?
N1 Zn1 2.134(4) . ?
N4 Zn2 2.043(3) . ?
N6 Zn2 2.140(3) . ?
N7 Zn2 2.067(3) . ?
N8 Zn2 2.270(3) . ?
N9 Zn1 2.054(3) . ?
N10 Na 2.774(5) . ?
N13 C50 1.330(9) . ?
O3 Na 2.239(3) 3_656 ?
O7 Zn2 1.945(3) . ?
O7 Zn1 1.978(3) . ?
O7 Na 2.271(3) . ?
Zn2 Zn1 3.0916(9) . ?
Zn2 Na 3.619(2) . ?
Zn1 Na 3.482(2) . ?
Na O6B 2.011(15) . ?
Na O5A 2.226(7) . ?
Na O5B 2.394(11) . ?
Na O6A 2.445(8) . ?
Na C63B 2.90(2) . ?
C50 O8 1.137(10) . ?
C62 N11A 1.376(13) . ?
N11A C60A 1.42(2) . ?
N11A C61A 1.468(15) . ?
O5A C60A 1.016(14) . ?
C60 N11B 1.14(3) . ?
C60 O5B 1.46(3) . ?
C62B N11B 1.44(2) . ?
N11B C61B 1.37(2) . ?
O6A C63A 1.213(15) . ?
C63A N14A 1.334(12) . ?
N14A C65A 1.402(15) . ?
N14A C64A 1.449(14) . ?
N14B C63B 1.366(17) . ?
N14B C64B 1.47(2) . ?
N14B C65B 1.48(2) . ?
O6B C63B 1.16(3) . ?

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
N2 C1 C2 121.3(4) . . ?
N2 C1 C14 114.6(4) . . ?
C2 C1 C14 124.1(4) . . ?
C1 C2 C3 118.7(5) . . ?
C4 C3 C2 119.8(5) . . ?
C3 C4 C5 119.1(5) . . ?
N2 C5 C4 120.8(5) . . ?
N2 C5 C6 114.4(4) . . ?
C4 C5 C6 124.8(4) . . ?
O1 C6 N1 127.9(5) . . ?
O1 C6 C5 119.9(4) . . ?
N1 C6 C5 112.2(4) . . ?
N5 C7 N1 120.4(4) . . ?
N5 C7 S1 115.8(4) . . ?
N1 C7 S1 123.8(3) . . ?
N5 C8 C9 124.6(5) . . ?
N5 C8 C13 115.1(5) . . ?
C9 C8 C13 120.3(5) . . ?
C10 C9 C8 117.9(6) . . ?
C11 C10 C9 121.2(7) . . ?
C10 C11 C12 121.7(6) . . ?
C11 C12 C13 118.2(6) . . ?
C12 C13 C8 120.8(6) . . ?
C12 C13 S1 129.0(5) . . ?
C8 C13 S1 110.3(4) . . ?
O2 C14 N3 127.2(4) . . ?
O2 C14 C1 119.2(4) . . ?
N3 C14 C1 113.7(4) . . ?
N4 C15 N3 121.8(4) . . ?
N4 C15 S2 114.1(3) . . ?
N3 C15 S2 124.1(3) . . ?
C17 C16 N4 125.9(4) . . ?
C17 C16 C41 119.5(4) . . ?
N4 C16 C41 114.6(4) . . ?
C18 C17 C16 118.8(4) . . ?
C17 C18 C19 121.4(4) . . ?
C20 C19 C18 120.6(4) . . ?
C19 C20 C41 118.1(4) . . ?
N7 C21 C22 121.4(4) . . ?
N7 C21 C34 115.2(3) . . ?
C22 C21 C34 123.4(4) . . ?
C23 C22 C21 118.9(4) . . ?
C22 C23 C24 119.6(4) . . ?
C25 C24 C23 118.3(4) . . ?
N7 C25 C24 121.5(4) . . ?
N7 C25 C26 115.8(3) . . ?
C24 C25 C26 122.7(4) . . ?
O4 C26 N8 127.7(4) . . ?
O4 C26 C25 119.0(4) . . ?
N8 C26 C25 113.2(3) . . ?
N9 C27 N8 122.0(3) . . ?
N9 C27 S3 114.4(3) . . ?
N8 C27 S3 123.6(3) . . ?
C30 C28 C29 119.6(4) . . ?
C30 C28 N9 125.8(4) . . ?
C29 C28 N9 114.6(4) . . ?
C33 C29 C28 121.5(4) . . ?
C33 C29 S3 128.4(3) . . ?
C28 C29 S3 110.1(3) . . ?
C31 C30 C28 118.4(4) . . ?
C30 C31 C32 121.5(4) . . ?
C33 C32 C31 120.7(4) . . ?
C32 C33 C29 118.3(4) . . ?
O3 C34 N6 127.8(4) . . ?
O3 C34 C21 119.1(4) . . ?
N6 C34 C21 113.0(3) . . ?
N10 C35 N6 120.8(4) . . ?
N10 C35 S4 115.7(3) . . ?
N6 C35 S4 123.5(3) . . ?
C038 C36 C37 121.0(5) . . ?
C038 C36 S4 110.1(3) . . ?
C37 C36 S4 128.9(5) . . ?
C38 C37 C36 117.5(6) . . ?
C39 C38 C37 121.8(5) . . ?
C36 C038 N10 115.4(4) . . ?
C36 C038 C40 120.0(5) . . ?
N10 C038 C40 124.6(5) . . ?
C38 C39 C40 121.1(6) . . ?
C39 C40 C038 118.6(6) . . ?
C20 C41 C16 121.6(4) . . ?
C20 C41 S2 128.5(4) . . ?
C16 C41 S2 109.9(3) . . ?
O10 C51 N15 124.1(8) . . ?
O9 C54 N14 126.6(6) . . ?
C15 N3 C14 118.0(4) . . ?
C15 N3 Zn1 125.7(3) . . ?
C14 N3 Zn1 115.7(3) . . ?
C5 N2 C1 120.3(4) . . ?
C5 N2 Zn1 119.4(3) . . ?
C1 N2 Zn1 120.3(3) . . ?
C6 N1 C7 120.6(4) . . ?
C6 N1 Zn1 118.5(3) . . ?
C7 N1 Zn1 120.7(3) . . ?
C7 N5 C8 110.7(4) . . ?
C15 N4 C16 111.8(3) . . ?
C15 N4 Zn2 124.7(3) . . ?
C16 N4 Zn2 120.8(3) . . ?
C34 N6 C35 120.1(3) . . ?
C34 N6 Zn2 117.2(3) . . ?
C35 N6 Zn2 122.7(3) . . ?
C25 N7 C21 120.3(3) . . ?
C25 N7 Zn2 121.4(3) . . ?
C21 N7 Zn2 118.3(3) . . ?
C26 N8 C27 117.7(3) . . ?
C26 N8 Zn2 115.2(3) . . ?
C27 N8 Zn2 127.1(3) . . ?
C27 N9 C28 111.4(3) . . ?
C27 N9 Zn1 124.6(3) . . ?
C28 N9 Zn1 121.1(2) . . ?
C35 N10 C038 110.5(4) . . ?
C35 N10 Na 105.3(3) . . ?
C038 N10 Na 111.0(3) . . ?
C50 N13 C48 123.3(6) . . ?
C50 N13 C49 118.3(6) . . ?
C48 N13 C49 118.4(5) . . ?
C54 N14 C084 122.2(6) . . ?
C54 N14 C078 121.3(6) . . ?
C084 N14 C078 116.3(6) . . ?
C51 N15 C53 122.6(7) . . ?
C51 N15 C52 119.4(7) . . ?
C53 N15 C52 118.0(7) . . ?
C34 O3 Na 156.4(3) . 3_656 ?
Zn2 O7 Zn1 104.02(13) . . ?
Zn2 O7 Na 118.09(14) . . ?
Zn1 O7 Na 109.91(13) . . ?
C41 S2 C15 89.6(2) . . ?
C13 S1 C7 88.1(2) . . ?
C29 S3 C27 89.42(19) . . ?
C36 S4 C35 88.2(2) . . ?
O7 Zn2 N4 111.59(12) . . ?
O7 Zn2 N7 122.65(12) . . ?
N4 Zn2 N7 125.20(13) . . ?
O7 Zn2 N6 104.75(12) . . ?
N4 Zn2 N6 98.16(13) . . ?
N7 Zn2 N6 76.27(12) . . ?
O7 Zn2 N8 91.03(12) . . ?
N4 Zn2 N8 98.73(13) . . ?
N7 Zn2 N8 74.39(12) . . ?
N6 Zn2 N8 150.66(12) . . ?
O7 Zn2 Zn1 38.36(8) . . ?
N4 Zn2 Zn1 80.31(9) . . ?
N7 Zn2 Zn1 141.95(9) . . ?
N6 Zn2 Zn1 132.68(9) . . ?
N8 Zn2 Zn1 73.99(8) . . ?
O7 Zn2 Na 33.61(9) . . ?
N4 Zn2 Na 104.86(10) . . ?
N7 Zn2 Na 124.04(10) . . ?
N6 Zn2 Na 73.23(9) . . ?
N8 Zn2 Na 124.54(9) . . ?
Zn1 Zn2 Na 61.93(3) . . ?
O7 Zn1 N9 108.49(12) . . ?
O7 Zn1 N2 125.50(13) . . ?
N9 Zn1 N2 125.96(14) . . ?
O7 Zn1 N1 96.22(13) . . ?
N9 Zn1 N1 98.51(14) . . ?
N2 Zn1 N1 75.45(15) . . ?
O7 Zn1 N3 95.83(12) . . ?
N9 Zn1 N3 103.24(13) . . ?
N2 Zn1 N3 75.41(13) . . ?
N1 Zn1 N3 150.26(13) . . ?
O7 Zn1 Zn2 37.62(8) . . ?
N9 Zn1 Zn2 83.16(9) . . ?
N2 Zn1 Zn2 142.46(10) . . ?
N1 Zn1 Zn2 128.21(11) . . ?
N3 Zn1 Zn2 74.91(9) . . ?
O7 Zn1 Na 37.81(8) . . ?
N9 Zn1 Na 146.26(10) . . ?
N2 Zn1 Na 87.79(11) . . ?
N1 Zn1 Na 89.61(11) . . ?
N3 Zn1 Na 83.49(10) . . ?
Zn2 Zn1 Na 66.50(4) . . ?
O5A Na O3 117.6(2) . 3_656 ?
O6B Na O7 99.4(5) . . ?
O5A Na O7 124.2(2) . . ?
O3 Na O7 118.20(13) 3_656 . ?
O6B Na O5B 84.6(7) . . ?
O3 Na O5B 113.3(3) 3_656 . ?
O7 Na O5B 125.7(3) . . ?
O5A Na O6A 89.1(4) . . ?
O3 Na O6A 88.2(2) 3_656 . ?
O7 Na O6A 90.6(2) . . ?
O6B Na N10 167.5(6) . . ?
O5A Na N10 101.7(3) . . ?
O3 Na N10 83.79(13) 3_656 . ?
O7 Na N10 86.25(12) . . ?
O5B Na N10 83.0(3) . . ?
O6A Na N10 168.7(3) . . ?
O6B Na C63B 17.8(8) . . ?
O3 Na C63B 91.4(5) 3_656 . ?
O7 Na C63B 93.6(6) . . ?
O5B Na C63B 101.6(7) . . ?
N10 Na C63B 174.4(6) . . ?
O6B Na Zn1 87.1(4) . . ?
O5A Na Zn1 91.9(2) . . ?
O3 Na Zn1 150.47(11) 3_656 . ?
O7 Na Zn1 32.27(7) . . ?
O5B Na Zn1 95.1(3) . . ?
O6A Na Zn1 91.1(2) . . ?
N10 Na Zn1 91.96(10) . . ?
C63B Na Zn1 90.9(5) . . ?
O6B Na Zn2 127.3(5) . . ?
O5A Na Zn2 134.1(2) . . ?
O3 Na Zn2 102.53(10) 3_656 . ?
O7 Na Zn2 28.31(7) . . ?
O5B Na Zn2 124.5(3) . . ?
O6A Na Zn2 114.8(2) . . ?
N10 Na Zn2 59.74(8) . . ?
C63B Na Zn2 118.9(6) . . ?
Zn1 Na Zn2 51.57(3) . . ?
O8 C50 N13 125.8(8) . . ?
C62 N11A C60A 133.8(12) . . ?
C62 N11A C61A 114.8(9) . . ?
C60A N11A C61A 111.2(10) . . ?
C60A O5A Na 174.3(15) . . ?
O5A C60A N11A 139(2) . . ?
N11B C60 O5B 123(3) . . ?
C60 N11B C61B 127(2) . . ?
C60 N11B C62B 118(2) . . ?
C61B N11B C62B 114.9(13) . . ?
C60 O5B Na 129.1(13) . . ?
C63A O6A Na 139.6(9) . . ?
O6A C63A N14A 125.7(13) . . ?
C63A N14A C65A 119.2(11) . . ?
C63A N14A C64A 120.9(11) . . ?
C65A N14A C64A 119.6(9) . . ?
C63B N14B C64B 123.6(17) . . ?
C63B N14B C65B 123.9(17) . . ?
C64B N14B C65B 112.4(18) . . ?
C63B O6B Na 130.3(19) . . ?
O6B C63B N14B 122(2) . . ?
O6B C63B Na 31.9(11) . . ?
N14B C63B Na 151.9(18) . . ?

_refine_diff_density_max         2.425
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.102


# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1556821'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-09-05 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         'C64 H58 N24 Na2 O14 S8 Zn4'
_chemical_formula_sum            'C64 H58 N24 Na2 O14 S8 Zn4'
_chemical_formula_weight         1951.28

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'
Zn Zn 0.2839 1.4301 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.822(5)
_cell_length_b                   20.303(5)
_cell_length_c                   15.546(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.467(5)
_cell_angle_gamma                90
_cell_volume                     4035(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7098
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.0

_exptl_crystal_description       cube
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.469
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32022
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             7097
_reflns_number_gt                6412
_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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0341P)²+3.1112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7097
_refine_ls_number_parameters     559
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_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
C1 C 0.45805(18) 0.03918(11) 0.31774(15) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.3989(2) -0.00611(12) 0.35932(17) 0.0416(6) Uani 1 1 d . . . . .
H2 H 0.408767 -0.012068 0.418706 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3248(2) -0.04225(13) 0.3103(2) 0.0502(7) Uani 1 1 d . . . . .
H3 H 0.283089 -0.072362 0.336945 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3124(2) -0.03381(13) 0.22217(19) 0.0450(6) Uani 1 1 d . . . . .
H4 H 0.263305 -0.058275 0.188590 0.054 Uiso 1 1 calc R U . . .
C5 C 0.37497(18) 0.01197(11) 0.18480(17) 0.0355(5) Uani 1 1 d . . . . .
C6 C 0.37096(18) 0.02296(12) 0.08935(17) 0.0375(6) Uani 1 1 d . . . . .
C7 C 0.43385(19) 0.08606(12) -0.02098(16) 0.0372(6) Uani 1 1 d . . . . .
C8 C 0.4149(3) 0.09378(16) -0.17700(19) 0.0583(8) Uani 1 1 d . . . . .
H8 H 0.399547 0.091638 -0.236394 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4842(2) 0.13460(16) -0.13755(19) 0.0547(8) Uani 1 1 d . . . . .
H9 H 0.522969 0.163897 -0.168192 0.066 Uiso 1 1 calc R U . . .
C10 C 0.54136(18) 0.07995(11) 0.36624(15) 0.0316(5) Uani 1 1 d . . . . .
C11 C 0.66920(18) 0.15812(11) 0.35669(15) 0.0317(5) Uani 1 1 d . . . . .
C12 C 0.7995(2) 0.21738(16) 0.45024(19) 0.0587(8) Uani 1 1 d . . . . .
H12 H 0.844678 0.235794 0.493411 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7967(2) 0.23383(14) 0.36756(18) 0.0488(7) Uani 1 1 d . . . . .
H13 H 0.840948 0.265554 0.347157 0.059 Uiso 1 1 calc R U . . .
C14 C 0.8830(2) 0.30092(14) 0.12922(16) 0.0451(7) Uani 1 1 d . . . . .
C15 C 0.9256(3) 0.35779(16) 0.09645(18) 0.0566(8) Uani 1 1 d . . . . .
H15 H 0.994916 0.358693 0.082710 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8637(3) 0.41227(16) 0.08486(19) 0.0612(9) Uani 1 1 d . . . . .
H16 H 0.890975 0.450579 0.062701 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7610(3) 0.41112(14) 0.10567(19) 0.0560(8) Uani 1 1 d . . . . .
H17 H 0.719335 0.448598 0.099612 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7213(2) 0.35235(13) 0.13598(17) 0.0425(6) Uani 1 1 d . . . . .
C19 C 0.6089(2) 0.34301(12) 0.15350(17) 0.0437(6) Uani 1 1 d . . . . .
C20 C 0.47976(19) 0.26609(12) 0.17292(15) 0.0338(5) Uani 1 1 d . . . . .
C21 C 0.2908(2) 0.26255(16) 0.1851(2) 0.0587(8) Uani 1 1 d . . . . .
H21 H 0.219676 0.268915 0.189967 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3368(2) 0.20409(14) 0.18095(19) 0.0472(7) Uani 1 1 d . . . . .
H22 H 0.299461 0.164883 0.182235 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9423(2) 0.23842(15) 0.14481(18) 0.0484(7) Uani 1 1 d . . . . .
C24 C 0.9203(2) 0.12666(15) 0.1791(2) 0.0512(7) Uani 1 1 d . . . . .
C25 C 1.0201(3) 0.0257(2) 0.2024(3) 0.0993(15) Uani 1 1 d . . . . .
H25 H 1.067635 -0.008775 0.209642 0.119 Uiso 1 1 calc R U . . .
C26 C 0.9178(3) 0.02059(18) 0.2111(3) 0.0862(12) Uani 1 1 d . . . . .
H26 H 0.887147 -0.018986 0.225580 0.103 Uiso 1 1 calc R U . . .
O7 O 0.8492(4) 0.1190(3) -0.0693(4) 0.1041(16) Uani 0.818(10) 1 d D . P A 1
C30 C 0.9435(6) 0.1116(4) -0.0579(8) 0.096(2) Uani 0.818(10) 1 d D . P A 1
H30 H 0.967788 0.070098 -0.040783 0.115 Uiso 0.818(10) 1 calc R U P A 1
N12 N 1.0127(4) 0.1568(3) -0.0677(4) 0.0856(16) Uani 0.818(10) 1 d D . P A 1
C31 C 1.1245(5) 0.1439(6) -0.0544(6) 0.168(4) Uani 0.818(10) 1 d D U P A 1
H31A H 1.162509 0.183498 -0.064809 0.252 Uiso 0.818(10) 1 calc R U P A 1
H31B H 1.141221 0.129589 0.003864 0.252 Uiso 0.818(10) 1 calc R U P A 1
H31C H 1.143483 0.110194 -0.093581 0.252 Uiso 0.818(10) 1 calc R U P A 1
C32 C 0.9811(7) 0.2234(4) -0.0868(4) 0.114(3) Uani 0.818(10) 1 d D U P A 1
H32A H 1.041974 0.250242 -0.091908 0.172 Uiso 0.818(10) 1 calc R U P A 1
H32B H 0.937943 0.224502 -0.140081 0.172 Uiso 0.818(10) 1 calc R U P A 1
H32C H 0.942274 0.240102 -0.041106 0.172 Uiso 0.818(10) 1 calc R U P A 1
O7A O 0.8476(18) 0.1398(14) -0.044(2) 0.1041(16) Uani 0.182(10) 1 d D . P A 2
C30A C 0.925(2) 0.1048(19) -0.040(4) 0.096(2) Uani 0.182(10) 1 d D . P A 2
H30A H 0.916609 0.060569 -0.027316 0.115 Uiso 0.182(10) 1 calc R U P A 2
N12A N 1.0185(18) 0.1248(13) -0.053(2) 0.0856(16) Uani 0.182(10) 1 d D . P A 2
C31A C 1.1118(19) 0.086(2) -0.030(3) 0.168(4) Uani 0.182(10) 1 d D U P A 2
H31D H 1.172484 0.109904 -0.044738 0.252 Uiso 0.182(10) 1 calc R U P A 2
H31E H 1.116914 0.078220 0.031497 0.252 Uiso 0.182(10) 1 calc R U P A 2
H31F H 1.107671 0.044881 -0.059735 0.252 Uiso 0.182(10) 1 calc R U P A 2
C32A C 1.029(4) 0.1856(17) -0.096(2) 0.114(3) Uani 0.182(10) 1 d D U P A 2
H32D H 1.102108 0.194357 -0.101320 0.172 Uiso 0.182(10) 1 calc R U P A 2
H32E H 0.993125 0.183625 -0.152388 0.172 Uiso 0.182(10) 1 calc R U P A 2
H32F H 1.000035 0.220181 -0.063302 0.172 Uiso 0.182(10) 1 calc R U P A 2
O6 O 0.676(3) 0.2276(12) -0.089(2) 0.0999(13) Uani 0.129(5) 1 d D . P A 1
C27 C 0.718(2) 0.2829(12) -0.082(2) 0.0866(15) Uani 0.129(5) 1 d D . P A 1
H27 H 0.788766 0.286580 -0.065721 0.104 Uiso 0.129(5) 1 calc R U P A 1
N11 N 0.660(3) 0.3371(12) -0.098(3) 0.0824(13) Uani 0.129(5) 1 d D . P A 1
C28 C 0.712(3) 0.4008(15) -0.099(3) 0.0978(18) Uani 0.129(5) 1 d D . P A 1
H28A H 0.661276 0.434795 -0.111624 0.147 Uiso 0.129(5) 1 calc R U P A 1
H28B H 0.749030 0.408861 -0.044220 0.147 Uiso 0.129(5) 1 calc R U P A 1
H28C H 0.761116 0.400688 -0.143225 0.147 Uiso 0.129(5) 1 calc R U P A 1
C29 C 0.550(3) 0.337(2) -0.087(3) 0.114(2) Uani 0.129(5) 1 d D . P A 1
H29A H 0.521219 0.379829 -0.101680 0.171 Uiso 0.129(5) 1 calc R U P A 1
H29B H 0.515780 0.304699 -0.124864 0.171 Uiso 0.129(5) 1 calc R U P A 1
H29C H 0.538402 0.326834 -0.028611 0.171 Uiso 0.129(5) 1 calc R U P A 1
O6A O 0.6886(4) 0.2401(2) -0.0462(3) 0.0999(13) Uani 0.871(5) 1 d D . P A 2
C27A C 0.6178(4) 0.2806(3) -0.0488(3) 0.0866(15) Uani 0.871(5) 1 d D . P A 2
H27A H 0.554741 0.267402 -0.028595 0.104 Uiso 0.871(5) 1 calc R U P A 2
N11A N 0.6236(4) 0.3422(2) -0.0785(3) 0.0824(13) Uani 0.871(5) 1 d D . P A 2
C28A C 0.7187(4) 0.3632(3) -0.1169(4) 0.0978(18) Uani 0.871(5) 1 d D . P A 2
H28D H 0.711408 0.408298 -0.135089 0.147 Uiso 0.871(5) 1 calc R U P A 2
H28E H 0.777428 0.359213 -0.075059 0.147 Uiso 0.871(5) 1 calc R U P A 2
H28F H 0.729562 0.335958 -0.165869 0.147 Uiso 0.871(5) 1 calc R U P A 2
C29A C 0.5402(5) 0.3887(3) -0.0745(4) 0.114(2) Uani 0.871(5) 1 d D . P A 2
H29D H 0.560003 0.429749 -0.099066 0.171 Uiso 0.871(5) 1 calc R U P A 2
H29E H 0.478613 0.372013 -0.106422 0.171 Uiso 0.871(5) 1 calc R U P A 2
H29F H 0.525854 0.395346 -0.015459 0.171 Uiso 0.871(5) 1 calc R U P A 2
Na1 Na 0.69231(9) 0.12841(6) -0.01249(7) 0.0548(3) Uani 1 1 d . . . . .
N1 N 0.43045(15) 0.07251(10) 0.06546(13) 0.0356(5) Uani 1 1 d . . . . .
N2 N 0.44532(14) 0.04795(9) 0.23264(12) 0.0306(4) Uani 1 1 d . . . . .
N3 N 0.59191(14) 0.12119(9) 0.31686(12) 0.0308(4) Uani 1 1 d . . . . .
N4 N 0.72391(15) 0.20078(10) 0.31394(13) 0.0354(5) Uani 1 1 d . . . . .
N5 N 0.49536(18) 0.13118(12) -0.04898(15) 0.0483(6) Uani 1 1 d . . . . .
N6 N 0.88033(16) 0.18853(11) 0.16438(14) 0.0432(5) Uani 1 1 d . . . . .
N7 N 0.78200(16) 0.29975(10) 0.14702(13) 0.0390(5) Uani 1 1 d . . . . .
N8 N 0.58237(15) 0.27930(9) 0.16510(13) 0.0348(5) Uani 1 1 d . . . . .
N9 N 0.44330(15) 0.20527(10) 0.17469(13) 0.0347(4) Uani 1 1 d . . . . .
N10 N 0.8604(2) 0.07737(12) 0.1973(2) 0.0633(7) Uani 1 1 d . . . . .
O1 O 0.55691(14) 0.07134(9) 0.44522(11) 0.0430(4) Uani 1 1 d . . . . .
O2 O 0.31537(16) -0.01379(10) 0.04122(13) 0.0550(5) Uani 1 1 d . . . . .
O3 O 1.03774(15) 0.23704(13) 0.13858(17) 0.0745(7) Uani 1 1 d . . . . .
O4 O 0.55046(18) 0.39124(9) 0.15412(16) 0.0667(6) Uani 1 1 d . . . . .
O5 O 0.66169(12) 0.13122(8) 0.13109(10) 0.0314(4) Uani 1 1 d D . . . .
Zn1 Zn 0.52329(2) 0.11919(2) 0.16802(2) 0.03235(8) Uani 1 1 d . . . . .
Zn2 Zn 0.71967(2) 0.21197(2) 0.18402(2) 0.03333(8) Uani 1 1 d . . . . .
S1 S 0.70858(6) 0.15749(4) 0.46698(4) 0.04894(18) Uani 1 1 d . . . . .
S2 S 0.35793(6) 0.04561(4) -0.10309(5) 0.05422(19) Uani 1 1 d . . . . .
S3 S 1.05188(7) 0.10505(6) 0.17589(8) 0.0855(3) Uani 1 1 d . . . . .
S4 S 0.38115(6) 0.32478(4) 0.18000(5) 0.05360(19) Uani 1 1 d . . . . .
H5A H 0.7050(19) 0.1007(12) 0.1543(17) 0.050(8) Uiso 1 1 d 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
C1 N2 1.332(3) . ?
C1 C2 1.384(3) . ?
C1 C10 1.506(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 N2 1.340(3) . ?
C5 C6 1.498(4) . ?
C6 O2 1.241(3) . ?
C6 N1 1.333(3) . ?
C7 N5 1.306(3) . ?
C7 N1 1.376(3) . ?
C7 S2 1.749(2) . ?
C8 C9 1.329(5) . ?
C8 S2 1.715(3) . ?
C8 H8 0.9300 . ?
C9 N5 1.375(4) . ?
C9 H9 0.9300 . ?
C10 O1 1.241(3) . ?
C10 N3 1.337(3) . ?
C11 N4 1.325(3) . ?
C11 N3 1.354(3) . ?
C11 S1 1.749(2) . ?
C12 C13 1.326(4) . ?
C12 S1 1.719(3) . ?
C12 H12 0.9300 . ?
C13 N4 1.377(3) . ?
C13 H13 0.9300 . ?
C14 N7 1.345(3) . ?
C14 C15 1.391(4) . ?
C14 C23 1.489(4) . ?
C15 C16 1.365(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(4) . ?
C17 H17 0.9300 . ?
C18 N7 1.325(3) . ?
C18 C19 1.499(4) . ?
C19 O4 1.233(3) . ?
C19 N8 1.353(3) . ?
C20 N9 1.321(3) . ?
C20 N8 1.357(3) . ?
C20 S4 1.747(2) . ?
C21 C22 1.329(4) . ?
C21 S4 1.720(3) . ?
C21 H21 0.9300 . ?
C22 N9 1.376(3) . ?
C22 H22 0.9300 . ?
C23 O3 1.236(3) . ?
C23 N6 1.337(3) . ?
C24 N10 1.305(4) . ?
C24 N6 1.369(4) . ?
C24 S3 1.748(3) . ?
C25 C26 1.333(6) . ?
C25 S3 1.719(5) . ?
C25 H25 0.9300 . ?
C26 N10 1.375(4) . ?
C26 H26 0.9300 . ?
O7 C30 1.218(7) . ?
O7 Na1 2.267(5) . ?
C30 N12 1.293(7) . ?
C30 H30 0.9300 . ?
N12 C32 1.437(8) . ?
N12 C31 1.456(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O7A C30A 1.219(19) . ?
O7A Na1 2.10(2) . ?
C30A N12A 1.294(17) . ?
C30A Na1 3.09(3) . ?
C30A H30A 0.9300 . ?
N12A C32A 1.414(19) . ?
N12A C31A 1.454(18) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
O6 C27 1.242(19) . ?
O6 Na1 2.34(3) . ?
C27 N11 1.339(18) . ?
C27 H27 0.9300 . ?
N11 C29 1.438(19) . ?
N11 C28 1.457(18) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O6A C27A 1.223(6) . ?
O6A Na1 2.326(4) . ?
C27A N11A 1.338(6) . ?
C27A H27A 0.9300 . ?
N11A C29A 1.431(7) . ?
N11A C28A 1.463(6) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
Na1 O5 2.297(2) . ?
Na1 O2 2.370(2) 3_655 ?
Na1 N5 2.545(3) . ?
Na1 Zn2 3.4881(14) . ?
Na1 Zn1 3.6815(15) . ?
Na1 H5A 2.65(3) . ?
N1 Zn1 2.136(2) . ?
N2 Zn1 2.0633(19) . ?
N3 Zn1 2.411(2) . ?
N4 Zn2 2.029(2) . ?
N6 Zn2 2.159(2) . ?
N7 Zn2 2.054(2) . ?
N8 Zn2 2.230(2) . ?
N9 Zn1 2.033(2) . ?
O5 Zn1 1.9227(17) . ?
O5 Zn2 1.9551(16) . ?
O5 H5A 0.890(17) . ?
Zn1 Zn2 3.1390(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 121.6(2) . . ?
N2 C1 C10 116.79(19) . . ?
C2 C1 C10 121.6(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N2 C5 C4 121.3(2) . . ?
N2 C5 C6 116.0(2) . . ?
C4 C5 C6 122.6(2) . . ?
O2 C6 N1 126.9(2) . . ?
O2 C6 C5 118.8(2) . . ?
N1 C6 C5 114.3(2) . . ?
N5 C7 N1 122.1(2) . . ?
N5 C7 S2 113.74(19) . . ?
N1 C7 S2 124.12(19) . . ?
C9 C8 S2 110.5(2) . . ?
C9 C8 H8 124.7 . . ?
S2 C8 H8 124.7 . . ?
C8 C9 N5 116.4(3) . . ?
C8 C9 H9 121.8 . . ?
N5 C9 H9 121.8 . . ?
O1 C10 N3 127.5(2) . . ?
O1 C10 C1 118.1(2) . . ?
N3 C10 C1 114.4(2) . . ?
N4 C11 N3 122.0(2) . . ?
N4 C11 S1 111.88(17) . . ?
N3 C11 S1 126.11(18) . . ?
C13 C12 S1 111.0(2) . . ?
C13 C12 H12 124.5 . . ?
S1 C12 H12 124.5 . . ?
C12 C13 N4 115.5(2) . . ?
C12 C13 H13 122.3 . . ?
N4 C13 H13 122.3 . . ?
N7 C14 C15 120.1(3) . . ?
N7 C14 C23 116.0(2) . . ?
C15 C14 C23 123.8(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N7 C18 C17 120.5(3) . . ?
N7 C18 C19 116.0(2) . . ?
C17 C18 C19 123.4(3) . . ?
O4 C19 N8 126.8(3) . . ?
O4 C19 C18 119.6(2) . . ?
N8 C19 C18 113.6(2) . . ?
N9 C20 N8 122.2(2) . . ?
N9 C20 S4 112.15(18) . . ?
N8 C20 S4 125.61(18) . . ?
C22 C21 S4 110.5(2) . . ?
C22 C21 H21 124.7 . . ?
S4 C21 H21 124.7 . . ?
C21 C22 N9 115.7(3) . . ?
C21 C22 H22 122.1 . . ?
N9 C22 H22 122.1 . . ?
O3 C23 N6 127.6(3) . . ?
O3 C23 C14 120.2(3) . . ?
N6 C23 C14 112.2(2) . . ?
N10 C24 N6 121.4(2) . . ?
N10 C24 S3 113.5(2) . . ?
N6 C24 S3 125.1(2) . . ?
C26 C25 S3 110.6(3) . . ?
C26 C25 H25 124.7 . . ?
S3 C25 H25 124.7 . . ?
C25 C26 N10 115.9(4) . . ?
C25 C26 H26 122.0 . . ?
N10 C26 H26 122.0 . . ?
C30 O7 Na1 148.7(7) . . ?
O7 C30 N12 125.3(7) . . ?
O7 C30 H30 117.3 . . ?
N12 C30 H30 117.3 . . ?
C30 N12 C32 120.5(5) . . ?
C30 N12 C31 122.2(7) . . ?
C32 N12 C31 117.2(6) . . ?
N12 C31 H31A 109.5 . . ?
N12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N12 C32 H32A 109.5 . . ?
N12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30A O7A Na1 135(2) . . ?
O7A C30A N12A 125(3) . . ?
O7A C30A Na1 28.6(16) . . ?
N12A C30A Na1 153(3) . . ?
O7A C30A H30A 117.6 . . ?
N12A C30A H30A 117.6 . . ?
Na1 C30A H30A 89.3 . . ?
C30A N12A C32A 118(2) . . ?
C30A N12A C31A 123(2) . . ?
C32A N12A C31A 119(2) . . ?
N12A C31A H31D 109.5 . . ?
N12A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
N12A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N12A C32A H32D 109.5 . . ?
N12A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
N12A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C27 O6 Na1 135(3) . . ?
O6 C27 N11 120(3) . . ?
O6 C27 H27 120.0 . . ?
N11 C27 H27 120.0 . . ?
C27 N11 C29 121(2) . . ?
C27 N11 C28 119(2) . . ?
C29 N11 C28 117(2) . . ?
N11 C28 H28A 109.5 . . ?
N11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27A O6A Na1 131.7(4) . . ?
O6A C27A N11A 125.5(5) . . ?
O6A C27A H27A 117.3 . . ?
N11A C27A H27A 117.3 . . ?
C27A N11A C29A 122.7(5) . . ?
C27A N11A C28A 118.9(5) . . ?
C29A N11A C28A 118.4(5) . . ?
N11A C28A H28D 109.5 . . ?
N11A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
N11A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N11A C29A H29D 109.5 . . ?
N11A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
N11A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O7A Na1 O5 117.5(9) . . ?
O7 Na1 O5 127.23(17) . . ?
O7A Na1 O6A 81.0(9) . . ?
O5 Na1 O6A 101.09(13) . . ?
O7 Na1 O6 85.4(9) . . ?
O5 Na1 O6 117.3(8) . . ?
O7A Na1 O2 95.2(7) . 3_655 ?
O7 Na1 O2 82.45(16) . 3_655 ?
O5 Na1 O2 101.53(8) . 3_655 ?
O6A Na1 O2 156.14(14) . 3_655 ?
O6 Na1 O2 138.4(8) . 3_655 ?
O7A Na1 N5 152.6(10) . . ?
O7 Na1 N5 144.08(17) . . ?
O5 Na1 N5 88.53(8) . . ?
O6A Na1 N5 85.75(14) . . ?
O6 Na1 N5 79.7(9) . . ?
O2 Na1 N5 87.35(8) 3_655 . ?
O7A Na1 C30A 16.2(9) . . ?
O5 Na1 C30A 112.4(13) . . ?
O6A Na1 C30A 97.0(6) . . ?
O2 Na1 C30A 81.2(8) 3_655 . ?
N5 Na1 C30A 157.8(13) . . ?
O7A Na1 Zn2 96.8(7) . . ?
O7 Na1 Zn2 110.54(14) . . ?
O5 Na1 Zn2 31.79(4) . . ?
O6A Na1 Zn2 73.86(12) . . ?
O6 Na1 Zn2 91.5(8) . . ?
O2 Na1 Zn2 129.98(7) 3_655 . ?
N5 Na1 Zn2 102.40(7) . . ?
C30A Na1 Zn2 99.6(13) . . ?
O7A Na1 Zn1 144.0(9) . . ?
O7 Na1 Zn1 152.33(17) . . ?
O5 Na1 Zn1 26.52(4) . . ?
O6A Na1 Zn1 102.61(13) . . ?
O6 Na1 Zn1 113.5(9) . . ?
O2 Na1 Zn1 94.33(6) 3_655 . ?
N5 Na1 Zn1 62.50(6) . . ?
C30A Na1 Zn1 137.1(12) . . ?
Zn2 Na1 Zn1 51.84(2) . . ?
O7A Na1 H5A 105.4(11) . . ?
O7 Na1 H5A 112.1(5) . . ?
O5 Na1 H5A 19.1(4) . . ?
O6A Na1 H5A 115.2(6) . . ?
O6 Na1 H5A 132.7(9) . . ?
O2 Na1 H5A 88.5(5) 3_655 . ?
N5 Na1 H5A 102.0(5) . . ?
C30A Na1 H5A 96.8(13) . . ?
Zn2 Na1 H5A 41.5(5) . . ?
Zn1 Na1 H5A 40.3(5) . . ?
C6 N1 C7 119.0(2) . . ?
C6 N1 Zn1 115.14(16) . . ?
C7 N1 Zn1 125.61(16) . . ?
C1 N2 C5 120.2(2) . . ?
C1 N2 Zn1 123.42(15) . . ?
C5 N2 Zn1 116.26(16) . . ?
C10 N3 C11 117.0(2) . . ?
C10 N3 Zn1 112.55(15) . . ?
C11 N3 Zn1 130.38(15) . . ?
C11 N4 C13 112.0(2) . . ?
C11 N4 Zn2 126.74(16) . . ?
C13 N4 Zn2 120.82(17) . . ?
C7 N5 C9 110.5(2) . . ?
C7 N5 Na1 121.65(17) . . ?
C9 N5 Na1 104.39(18) . . ?
C23 N6 C24 120.8(2) . . ?
C23 N6 Zn2 117.10(19) . . ?
C24 N6 Zn2 121.83(18) . . ?
C18 N7 C14 121.6(2) . . ?
C18 N7 Zn2 119.88(17) . . ?
C14 N7 Zn2 118.34(19) . . ?
C19 N8 C20 117.1(2) . . ?
C19 N8 Zn2 113.55(17) . . ?
C20 N8 Zn2 128.89(15) . . ?
C20 N9 C22 111.9(2) . . ?
C20 N9 Zn1 128.43(16) . . ?
C22 N9 Zn1 119.71(17) . . ?
C24 N10 C26 111.1(3) . . ?
C6 O2 Na1 135.82(18) . 3_655 ?
Zn1 O5 Zn2 108.09(8) . . ?
Zn1 O5 Na1 121.24(8) . . ?
Zn2 O5 Na1 109.98(8) . . ?
Zn1 O5 H5A 110.6(18) . . ?
Zn2 O5 H5A 102.0(18) . . ?
Na1 O5 H5A 103.2(18) . . ?
O5 Zn1 N9 112.76(7) . . ?
O5 Zn1 N2 136.71(7) . . ?
N9 Zn1 N2 108.20(8) . . ?
O5 Zn1 N1 107.89(7) . . ?
N9 Zn1 N1 99.53(8) . . ?
N2 Zn1 N1 77.84(8) . . ?
O5 Zn1 N3 90.46(7) . . ?
N9 Zn1 N3 94.84(7) . . ?
N2 Zn1 N3 72.48(7) . . ?
N1 Zn1 N3 149.82(7) . . ?
O5 Zn1 Zn2 36.30(5) . . ?
N9 Zn1 Zn2 83.38(6) . . ?
N2 Zn1 Zn2 142.96(5) . . ?
N1 Zn1 Zn2 136.26(6) . . ?
N3 Zn1 Zn2 71.53(4) . . ?
O5 Zn1 Na1 32.24(5) . . ?
N9 Zn1 Na1 108.93(6) . . ?
N2 Zn1 Na1 138.00(6) . . ?
N1 Zn1 Na1 77.32(6) . . ?
N3 Zn1 Na1 122.56(5) . . ?
Zn2 Zn1 Na1 60.90(2) . . ?
O5 Zn2 N4 107.75(7) . . ?
O5 Zn2 N7 138.88(8) . . ?
N4 Zn2 N7 113.28(8) . . ?
O5 Zn2 N6 95.24(8) . . ?
N4 Zn2 N6 99.45(8) . . ?
N7 Zn2 N6 75.83(9) . . ?
O5 Zn2 N8 100.84(7) . . ?
N4 Zn2 N8 99.18(8) . . ?
N7 Zn2 N8 75.61(8) . . ?
N6 Zn2 N8 150.29(8) . . ?
O5 Zn2 Zn1 35.61(5) . . ?
N4 Zn2 Zn1 88.33(5) . . ?
N7 Zn2 Zn1 145.68(6) . . ?
N6 Zn2 Zn1 128.67(6) . . ?
N8 Zn2 Zn1 74.77(6) . . ?
O5 Zn2 Na1 38.23(5) . . ?
N4 Zn2 Na1 144.14(6) . . ?
N7 Zn2 Na1 101.04(6) . . ?
N6 Zn2 Na1 78.52(6) . . ?
N8 Zn2 Na1 99.10(6) . . ?
Zn1 Zn2 Na1 67.26(2) . . ?
C12 S1 C11 89.64(13) . . ?
C8 S2 C7 88.81(15) . . ?
C25 S3 C24 88.90(18) . . ?
C21 S4 C20 89.73(13) . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.050

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1556823'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-09-05 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         'C102 H100 N22 Na2 O20 S4 Zn4 [+ solvent]'
_chemical_formula_sum            'C102 H100 N22 Na2 O20 S4 Zn4'
_chemical_formula_weight         2389.73

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'
Na Na 0.0362 0.0249 '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'
Zn Zn 0.2839 1.4301 '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                   12.345(5)
_cell_length_b                   13.843(5)
_cell_length_c                   18.915(5)
_cell_angle_alpha                99.229(5)
_cell_angle_beta                 91.953(5)
_cell_angle_gamma                115.123(5)
_cell_volume                     2869.8(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    10112
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36284
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.961
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10101
_reflns_number_gt                9174
_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       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0900P)²+9.4930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10101
_refine_ls_number_parameters     727
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.009
_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
C1 C 0.5805(3) 0.2871(3) 0.6588(2) 0.0229(8) Uani 1 1 d . . . . .
C2 C 0.5106(3) 0.3514(3) 0.68175(19) 0.0211(8) Uani 1 1 d . . . . .
C3 C 0.3916(3) 0.3189(3) 0.6562(2) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.346895 0.250478 0.625118 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3391(3) 0.3877(4) 0.6767(2) 0.0290(9) Uani 1 1 d . . . . .
H4 H 0.257235 0.366226 0.659902 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4044(3) 0.4876(3) 0.7214(2) 0.0266(8) Uani 1 1 d . . . . .
H5 H 0.369368 0.536142 0.734759 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5233(3) 0.5149(3) 0.74621(19) 0.0203(7) Uani 1 1 d . . . . .
C7 C 0.6058(3) 0.6222(3) 0.79306(19) 0.0203(7) Uani 1 1 d . . . . .
C8 C 0.8032(3) 0.7276(3) 0.84559(18) 0.0181(7) Uani 1 1 d . . . . .
C9 C 0.9389(4) 0.9214(3) 0.8905(2) 0.0250(8) Uani 1 1 d . . . . .
C10 C 1.0067(4) 1.0333(3) 0.9111(2) 0.0337(10) Uani 1 1 d . . . . .
H10 H 0.971953 1.081933 0.907008 0.040 Uiso 1 1 calc R U . . .
C11 C 1.1275(4) 1.0721(3) 0.9381(2) 0.0386(11) Uani 1 1 d . . . . .
H11 H 1.175984 1.148150 0.952121 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1770(4) 1.0008(4) 0.9445(2) 0.0346(10) Uani 1 1 d . . . . .
H12 H 1.259190 1.028830 0.963287 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1094(4) 0.8891(3) 0.9241(2) 0.0279(9) Uani 1 1 d . . . . .
H13 H 1.144444 0.840917 0.929127 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9895(3) 0.8491(3) 0.89624(19) 0.0211(8) Uani 1 1 d . . . . .
C15 C 0.7792(3) 0.2964(3) 0.6626(2) 0.0209(7) Uani 1 1 d . . . . .
C16 C 0.7670(4) 0.2302(3) 0.5957(2) 0.0258(8) Uani 1 1 d . . . . .
H16 H 0.695339 0.204445 0.563624 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8586(4) 0.2018(3) 0.5755(2) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.849248 0.157691 0.529652 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9629(4) 0.2370(3) 0.6215(2) 0.0276(9) Uani 1 1 d . . . . .
C19 C 0.9772(4) 0.3037(3) 0.6875(2) 0.0279(9) Uani 1 1 d . . . . .
H19 H 1.049317 0.329691 0.719100 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8866(3) 0.3326(3) 0.7076(2) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.897645 0.378318 0.753051 0.031 Uiso 1 1 calc R U . . .
C22 C 1.1542(3) 0.6373(3) 0.98020(19) 0.0185(7) Uani 1 1 d . . . . .
C23 C 1.2670(4) 0.6466(4) 1.0028(2) 0.0284(9) Uani 1 1 d . . . . .
H23 H 1.289424 0.650725 1.052168 0.034 Uiso 1 1 calc R U . . .
C24 C 1.3460(4) 0.6496(4) 0.9521(2) 0.0334(10) Uani 1 1 d . . . . .
H24 H 1.423370 0.655483 0.966488 0.040 Uiso 1 1 calc R U . . .
C25 C 1.3124(4) 0.6439(4) 0.8807(2) 0.0291(9) Uani 1 1 d . . . . .
H25 H 1.366297 0.647516 0.845533 0.035 Uiso 1 1 calc R U . . .
C26 C 1.1979(3) 0.6330(3) 0.8619(2) 0.0214(8) Uani 1 1 d . . . . .
C27 C 1.1529(3) 0.6234(3) 0.7850(2) 0.0236(8) Uani 1 1 d . . . . .
C28 C 0.9897(3) 0.5981(3) 0.70869(19) 0.0200(7) Uani 1 1 d . . . . .
C29 C 0.9415(4) 0.5886(3) 0.5795(2) 0.0268(8) Uani 1 1 d . . . . .
C30 C 0.9274(4) 0.5854(4) 0.5060(2) 0.0364(10) Uani 1 1 d . . . . .
H30 H 0.993885 0.600769 0.478642 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8145(5) 0.5595(4) 0.4738(2) 0.0425(11) Uani 1 1 d . . . . .
H31 H 0.802395 0.555798 0.423342 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7179(4) 0.5385(4) 0.5141(2) 0.0404(11) Uani 1 1 d . . . . .
H32 H 0.641043 0.522436 0.490897 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7309(4) 0.5405(4) 0.5874(2) 0.0317(9) Uani 1 1 d . . . . .
H33 H 0.664075 0.525280 0.614398 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8450(4) 0.5656(3) 0.6205(2) 0.0237(8) Uani 1 1 d . . . . .
C35 C 0.8754(3) 0.6435(3) 1.04428(19) 0.0172(7) Uani 1 1 d . . . . .
C36 C 0.8920(3) 0.6790(3) 1.11974(19) 0.0198(7) Uani 1 1 d . . . . .
H36 H 0.966685 0.696892 1.146569 0.024 Uiso 1 1 calc R U . . .
C37 C 0.7978(4) 0.6875(4) 1.1546(2) 0.0266(8) Uani 1 1 d . . . . .
H37 H 0.810458 0.713128 1.205279 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6871(3) 0.6601(3) 1.1182(2) 0.0226(8) Uani 1 1 d . . . . .
C39 C 0.6695(3) 0.6240(3) 1.0444(2) 0.0210(8) Uani 1 1 d . . . . .
H39 H 0.593644 0.604325 1.018308 0.025 Uiso 1 1 calc R U . . .
C40 C 0.7628(3) 0.6162(3) 1.00809(19) 0.0187(7) Uani 1 1 d . . . . .
H40 H 0.749393 0.591731 0.957295 0.022 Uiso 1 1 calc R U . . .
C44 C 0.4904(6) -0.1671(7) 0.7167(4) 0.083(2) Uani 1 1 d . . . . .
H44A H 0.469900 -0.241424 0.723205 0.125 Uiso 1 1 calc R U . . .
H44B H 0.577528 -0.122848 0.727880 0.125 Uiso 1 1 calc R U . . .
H44C H 0.448363 -0.135725 0.749123 0.125 Uiso 1 1 calc R U . . .
C45 C 0.4086(6) -0.2707(4) 0.5918(4) 0.0620(16) Uani 1 1 d . . . . .
H45A H 0.400821 -0.328840 0.617634 0.093 Uiso 1 1 calc R U . . .
H45B H 0.329538 -0.286472 0.567927 0.093 Uiso 1 1 calc R U . . .
H45C H 0.464575 -0.266069 0.555590 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4716(4) -0.0782(4) 0.6197(2) 0.0329(9) Uani 1 1 d . . . . .
H46 H 0.502043 -0.013081 0.655078 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4939(4) 0.6580(4) 1.1229(2) 0.0373(11) Uani 1 1 d . . . . .
H04A H 0.441651 0.668860 1.158090 0.056 Uiso 1 1 calc R U . . .
H04B H 0.510958 0.710932 1.091161 0.056 Uiso 1 1 calc R U . . .
H04C H 0.453334 0.584192 1.094070 0.056 Uiso 1 1 calc R U . . .
C51 C 1.0456(5) 0.1427(5) 0.5403(3) 0.0648(19) Uani 1 1 d . . . . .
H07A H 1.117453 0.129543 0.536794 0.097 Uiso 1 1 calc R U . . .
H07B H 0.974209 0.073174 0.536330 0.097 Uiso 1 1 calc R U . . .
H07C H 1.037463 0.178574 0.501143 0.097 Uiso 1 1 calc R U . . .
N1 N 0.6953(3) 0.3360(2) 0.68637(16) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.5730(3) 0.4470(2) 0.72636(16) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.7168(3) 0.6305(2) 0.81133(16) 0.0180(6) Uani 1 1 d . . . . .
N4 N 0.9109(3) 0.7406(2) 0.87060(15) 0.0180(6) Uani 1 1 d . . . . .
N5 N 0.9652(3) 0.6365(2) 1.00258(15) 0.0168(6) Uani 1 1 d . . . . .
N6 N 1.1216(3) 0.6307(2) 0.91103(16) 0.0179(6) Uani 1 1 d . . . . .
N7 N 1.0383(3) 0.6098(3) 0.77631(16) 0.0197(6) Uani 1 1 d . . . . .
N8 N 0.8745(3) 0.5718(3) 0.69366(16) 0.0207(6) Uani 1 1 d . . . . .
N10 N 0.4537(4) -0.1688(4) 0.6421(2) 0.0425(10) Uani 1 1 d . . . . .
O1 O 0.5249(3) 0.1977(2) 0.61595(17) 0.0367(7) Uani 1 1 d . . . . .
O2 O 0.5693(3) 0.6923(2) 0.80959(16) 0.0299(6) Uani 1 1 d . . . . .
O3 O 1.0568(3) 0.2103(3) 0.60767(17) 0.0386(8) Uani 1 1 d . . . . .
O5 O 1.2215(2) 0.6288(3) 0.73795(15) 0.0358(7) Uani 1 1 d . . . . .
O6 O 0.6026(2) 0.6724(3) 1.15939(14) 0.0298(6) Uani 1 1 d . . . . .
O7 O 0.8109(2) 0.4818(2) 0.85061(13) 0.0173(5) Uani 1 1 d . . . . .
O9 O 0.2320(3) 0.0012(3) 0.58861(17) 0.0400(8) Uani 1 1 d . . . . .
O8 O 0.4524(3) -0.0707(2) 0.55724(15) 0.0322(7) Uani 1 1 d . . . . .
S2 S 1.07219(9) 0.61522(9) 0.63332(5) 0.0281(2) Uani 1 1 d . . . . .
S1 S 0.78759(9) 0.85008(8) 0.85660(5) 0.0258(2) Uani 1 1 d . . . . .
Zn2 Zn 0.75011(3) 0.48724(3) 0.75724(2) 0.01589(13) Uani 1 1 d . . . . .
Zn1 Zn 0.95084(3) 0.61643(3) 0.88869(2) 0.01646(13) Uani 1 1 d . . . . .
C21 C 1.0656(3) 0.6398(3) 1.03294(19) 0.0184(7) Uani 1 1 d . . . . .
O4 O 1.0969(2) 0.6470(2) 1.09792(14) 0.0262(6) Uani 1 1 d . . . . .
Na1 Na 0.40547(13) 0.06682(12) 0.52684(8) 0.0242(3) Uani 1 1 d D . . . .
O10 O 0.3069(3) 0.1132(3) 0.4411(2) 0.0548(10) Uani 1 1 d D . . . .
C47 C 0.2254(7) 0.0523(7) 0.3911(5) 0.047(2) Uani 0.605(8) 1 d D . P A 1
H47 H 0.211069 -0.021887 0.380071 0.056 Uiso 0.605(8) 1 calc R U P A 1
N11 N 0.1571(16) 0.0826(19) 0.3521(11) 0.049(4) Uani 0.605(8) 1 d D . P A 1
C48 C 0.0598(10) -0.0003(11) 0.2996(7) 0.090(5) Uani 0.605(8) 1 d D . P A 1
H48A H 0.017958 0.033827 0.275375 0.135 Uiso 0.605(8) 1 calc R U P A 1
H48B H 0.093214 -0.036200 0.263854 0.135 Uiso 0.605(8) 1 calc R U P A 1
H48C H 0.002771 -0.054264 0.324366 0.135 Uiso 0.605(8) 1 calc R U P A 1
C49 C 0.1802(14) 0.1909(10) 0.3573(6) 0.071(3) Uani 0.605(8) 1 d D . P A 1
H49A H 0.120417 0.196071 0.324590 0.106 Uiso 0.605(8) 1 calc R U P A 1
H49B H 0.175607 0.221450 0.406909 0.106 Uiso 0.605(8) 1 calc R U P A 1
H49C H 0.260970 0.231602 0.343968 0.106 Uiso 0.605(8) 1 calc R U P A 1
C47A C 0.2486(10) 0.1554(11) 0.4216(7) 0.051(4) Uani 0.395(8) 1 d D . P A 2
H47A H 0.250616 0.219155 0.450444 0.061 Uiso 0.395(8) 1 calc R U P A 2
N11A N 0.179(3) 0.111(3) 0.3574(16) 0.049(4) Uani 0.395(8) 1 d D . P A 2
C48A C 0.1002(18) 0.1574(17) 0.3389(11) 0.073(5) Uani 0.395(8) 1 d D . P A 2
H48D H 0.054879 0.118633 0.291545 0.110 Uiso 0.395(8) 1 calc R U P A 2
H48E H 0.043991 0.151013 0.375203 0.110 Uiso 0.395(8) 1 calc R U P A 2
H48F H 0.147941 0.234361 0.337348 0.110 Uiso 0.395(8) 1 calc R U P A 2
C49A C 0.1712(18) 0.0175(14) 0.3142(9) 0.071(3) Uani 0.395(8) 1 d D . P A 2
H49D H 0.116167 -0.000334 0.270507 0.106 Uiso 0.395(8) 1 calc R U P A 2
H49E H 0.251170 0.028862 0.300983 0.106 Uiso 0.395(8) 1 calc R U P A 2
H49F H 0.140674 -0.042532 0.340588 0.106 Uiso 0.395(8) 1 calc R U P A 2
N9A N 0.2292(4) -0.0280(3) 0.7036(2) 0.0410(9) Uani 1 1 d . . . . .
C43A C 0.2171(4) -0.0564(4) 0.6332(3) 0.0399(11) Uani 1 1 d . . . . .
H43A H 0.193631 -0.131251 0.614603 0.048 Uiso 1 1 calc R U . . .
C42A C 0.291(2) 0.0870(13) 0.7376(8) 0.081(6) Uani 0.62(3) 1 d . . P B 1
H42A H 0.292488 0.094204 0.790049 0.122 Uiso 0.62(3) 1 calc R U P B 1
H42B H 0.373875 0.117699 0.725065 0.122 Uiso 0.62(3) 1 calc R U P B 1
H42C H 0.248541 0.126061 0.720480 0.122 Uiso 0.62(3) 1 calc R U P B 1
C42B C 0.226(3) 0.071(2) 0.7358(14) 0.081(6) Uani 0.38(3) 1 d . . P B 2
H42D H 0.236212 0.080284 0.788461 0.122 Uiso 0.38(3) 1 calc R U P B 2
H42E H 0.290919 0.132601 0.720769 0.122 Uiso 0.38(3) 1 calc R U P B 2
H42F H 0.148137 0.069204 0.720435 0.122 Uiso 0.38(3) 1 calc R U P B 2
C41A C 0.2080(9) -0.1026(5) 0.7519(3) 0.087(3) Uani 1 1 d . . . . .
H41A H 0.222739 -0.063024 0.801797 0.130 Uiso 1 1 calc R U . . .
H41B H 0.124383 -0.158315 0.742011 0.130 Uiso 1 1 calc R U . . .
H41C H 0.262472 -0.137320 0.745037 0.130 Uiso 1 1 calc R U . . .
H7A H 0.822(4) 0.436(4) 0.853(3) 0.026(14) Uiso 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
C1 O1 1.256(5) . ?
C1 N1 1.327(5) . ?
C1 C2 1.509(5) . ?
C2 N2 1.338(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.339(5) . ?
C6 C7 1.503(5) . ?
C7 O2 1.235(5) . ?
C7 N3 1.355(5) . ?
C8 N4 1.323(5) . ?
C8 N3 1.350(5) . ?
C8 S1 1.767(4) . ?
C9 C10 1.392(6) . ?
C9 C14 1.402(6) . ?
C9 S1 1.739(4) . ?
C10 C11 1.397(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(6) . ?
C13 H13 0.9500 . ?
C14 N4 1.389(5) . ?
C15 C20 1.398(5) . ?
C15 C16 1.401(5) . ?
C15 N1 1.417(5) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 O3 1.380(5) . ?
C18 C19 1.386(6) . ?
C19 C20 1.384(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 N6 1.333(5) . ?
C22 C23 1.388(5) . ?
C22 C21 1.512(5) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 N6 1.340(5) . ?
C26 C27 1.503(5) . ?
C27 O5 1.239(5) . ?
C27 N7 1.346(5) . ?
C28 N8 1.318(5) . ?
C28 N7 1.349(5) . ?
C28 S2 1.768(4) . ?
C29 C30 1.387(6) . ?
C29 C34 1.394(6) . ?
C29 S2 1.743(4) . ?
C30 C31 1.375(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C33 H33 0.9500 . ?
C34 N8 1.398(5) . ?
C35 C40 1.397(5) . ?
C35 N5 1.410(5) . ?
C35 C36 1.411(5) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 O6 1.374(5) . ?
C38 C39 1.381(5) . ?
C39 C40 1.395(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C44 N10 1.461(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N10 1.439(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O8 1.226(5) . ?
C46 N10 1.320(6) . ?
C46 H46 0.9500 . ?
C50 O6 1.408(5) . ?
C50 H04A 0.9800 . ?
C50 H04B 0.9800 . ?
C50 H04C 0.9800 . ?
C51 O3 1.420(6) . ?
C51 H07A 0.9800 . ?
C51 H07B 0.9800 . ?
C51 H07C 0.9800 . ?
N1 Zn2 2.115(3) . ?
N2 Zn2 2.051(3) . ?
N3 Zn2 2.284(3) . ?
N4 Zn1 2.053(3) . ?
N5 C21 1.328(5) . ?
N5 Zn1 2.119(3) . ?
N6 Zn1 2.054(3) . ?
N7 Zn1 2.423(3) . ?
N8 Zn2 2.056(3) . ?
O1 Na1 2.209(3) . ?
O7 Zn2 1.921(3) . ?
O7 Zn1 1.931(3) . ?
O7 H7A 0.71(5) . ?
O9 C43A 1.217(6) . ?
O9 Na1 2.373(3) . ?
O8 Na1 2.358(3) . ?
O8 Na1 2.397(3) 2_656 ?
Zn2 Zn1 3.1483(9) . ?
C21 O4 1.251(4) . ?
Na1 O10 2.322(4) . ?
Na1 Na1 3.623(3) 2_656 ?
O10 C47A 1.185(12) . ?
O10 C47 1.254(9) . ?
C47 N11 1.339(14) . ?
C47 H47 0.9500 . ?
N11 C49 1.39(3) . ?
N11 C48 1.459(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47A N11A 1.353(19) . ?
C47A H47A 0.9500 . ?
N11A C49A 1.38(3) . ?
N11A C48A 1.43(3) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
N9A C43A 1.311(6) . ?
N9A C42B 1.43(4) . ?
N9A C41A 1.436(7) . ?
N9A C42A 1.462(16) . ?
C43A H43A 0.9500 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?

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 C1 N1 128.9(4) . . ?
O1 C1 C2 117.2(3) . . ?
N1 C1 C2 113.8(3) . . ?
N2 C2 C3 120.6(4) . . ?
N2 C2 C1 115.7(3) . . ?
C3 C2 C1 123.6(3) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 117.9(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C5 120.9(4) . . ?
N2 C6 C7 115.5(3) . . ?
C5 C6 C7 123.5(3) . . ?
O2 C7 N3 127.2(4) . . ?
O2 C7 C6 119.5(3) . . ?
N3 C7 C6 113.3(3) . . ?
N4 C8 N3 122.4(3) . . ?
N4 C8 S1 113.6(3) . . ?
N3 C8 S1 123.8(3) . . ?
C10 C9 C14 121.4(4) . . ?
C10 C9 S1 128.3(3) . . ?
C14 C9 S1 110.3(3) . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N4 C14 C13 126.2(4) . . ?
N4 C14 C9 114.0(3) . . ?
C13 C14 C9 119.8(4) . . ?
C20 C15 C16 117.4(3) . . ?
C20 C15 N1 117.1(3) . . ?
C16 C15 N1 125.3(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O3 C18 C17 125.1(4) . . ?
O3 C18 C19 115.6(4) . . ?
C17 C18 C19 119.2(4) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.7(4) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
N6 C22 C23 121.1(3) . . ?
N6 C22 C21 117.1(3) . . ?
C23 C22 C21 121.8(3) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N6 C26 C25 121.8(3) . . ?
N6 C26 C27 116.6(3) . . ?
C25 C26 C27 121.6(3) . . ?
O5 C27 N7 127.5(4) . . ?
O5 C27 C26 119.0(3) . . ?
N7 C27 C26 113.5(3) . . ?
N8 C28 N7 121.7(3) . . ?
N8 C28 S2 114.3(3) . . ?
N7 C28 S2 123.9(3) . . ?
C30 C29 C34 121.9(4) . . ?
C30 C29 S2 127.9(3) . . ?
C34 C29 S2 110.2(3) . . ?
C31 C30 C29 118.1(4) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.3(4) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C29 C34 C33 119.5(4) . . ?
C29 C34 N8 114.6(3) . . ?
C33 C34 N8 125.9(4) . . ?
C40 C35 N5 117.7(3) . . ?
C40 C35 C36 117.6(3) . . ?
N5 C35 C36 124.7(3) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
O6 C38 C37 116.1(3) . . ?
O6 C38 C39 125.3(3) . . ?
C37 C38 C39 118.7(3) . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 121.9(3) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 C46 N10 125.7(4) . . ?
O8 C46 H46 117.2 . . ?
N10 C46 H46 117.2 . . ?
O6 C50 H04A 109.5 . . ?
O6 C50 H04B 109.5 . . ?
H04A C50 H04B 109.5 . . ?
O6 C50 H04C 109.5 . . ?
H04A C50 H04C 109.5 . . ?
H04B C50 H04C 109.5 . . ?
O3 C51 H07A 109.5 . . ?
O3 C51 H07B 109.5 . . ?
H07A C51 H07B 109.5 . . ?
O3 C51 H07C 109.5 . . ?
H07A C51 H07C 109.5 . . ?
H07B C51 H07C 109.5 . . ?
C1 N1 C15 121.8(3) . . ?
C1 N1 Zn2 115.8(2) . . ?
C15 N1 Zn2 121.8(2) . . ?
C6 N2 C2 121.2(3) . . ?
C6 N2 Zn2 122.2(3) . . ?
C2 N2 Zn2 116.5(2) . . ?
C8 N3 C7 118.6(3) . . ?
C8 N3 Zn2 125.1(2) . . ?
C7 N3 Zn2 114.6(2) . . ?
C8 N4 C14 112.5(3) . . ?
C8 N4 Zn1 124.5(2) . . ?
C14 N4 Zn1 122.0(2) . . ?
C21 N5 C35 121.3(3) . . ?
C21 N5 Zn1 114.9(2) . . ?
C35 N5 Zn1 123.8(2) . . ?
C22 N6 C26 120.2(3) . . ?
C22 N6 Zn1 115.0(2) . . ?
C26 N6 Zn1 124.8(2) . . ?
C27 N7 C28 117.4(3) . . ?
C27 N7 Zn1 113.3(2) . . ?
C28 N7 Zn1 129.2(2) . . ?
C28 N8 C34 111.7(3) . . ?
C28 N8 Zn2 120.7(2) . . ?
C34 N8 Zn2 122.4(2) . . ?
C46 N10 C45 120.5(4) . . ?
C46 N10 C44 121.1(5) . . ?
C45 N10 C44 118.0(5) . . ?
C1 O1 Na1 163.9(3) . . ?
C18 O3 C51 117.1(3) . . ?
C38 O6 C50 117.4(3) . . ?
Zn2 O7 Zn1 109.65(13) . . ?
Zn2 O7 H7A 116(4) . . ?
Zn1 O7 H7A 112(4) . . ?
C43A O9 Na1 124.8(3) . . ?
C46 O8 Na1 122.9(3) . . ?
C46 O8 Na1 120.5(3) . 2_656 ?
Na1 O8 Na1 99.27(12) . 2_656 ?
C29 S2 C28 89.16(18) . . ?
C9 S1 C8 89.39(18) . . ?
O7 Zn2 N2 124.42(11) . . ?
O7 Zn2 N8 116.98(12) . . ?
N2 Zn2 N8 116.99(12) . . ?
O7 Zn2 N1 110.43(12) . . ?
N2 Zn2 N1 78.11(12) . . ?
N8 Zn2 N1 93.77(12) . . ?
O7 Zn2 N3 88.02(11) . . ?
N2 Zn2 N3 74.08(11) . . ?
N8 Zn2 N3 96.22(12) . . ?
N1 Zn2 N3 152.03(11) . . ?
O7 Zn2 Zn1 35.28(8) . . ?
N2 Zn2 Zn1 140.69(9) . . ?
N8 Zn2 Zn1 86.81(9) . . ?
N1 Zn2 Zn1 134.25(8) . . ?
N3 Zn2 Zn1 72.50(8) . . ?
O7 Zn1 N4 107.21(12) . . ?
O7 Zn1 N6 124.97(12) . . ?
N4 Zn1 N6 124.96(12) . . ?
O7 Zn1 N5 107.42(11) . . ?
N4 Zn1 N5 102.75(11) . . ?
N6 Zn1 N5 78.98(11) . . ?
O7 Zn1 N7 91.46(11) . . ?
N4 Zn1 N7 92.45(11) . . ?
N6 Zn1 N7 71.71(11) . . ?
N5 Zn1 N7 150.61(11) . . ?
O7 Zn1 Zn2 35.07(8) . . ?
N4 Zn1 Zn2 81.55(9) . . ?
N6 Zn1 Zn2 132.92(8) . . ?
N5 Zn1 Zn2 137.79(8) . . ?
N7 Zn1 Zn2 68.76(8) . . ?
O4 C21 N5 129.3(3) . . ?
O4 C21 C22 117.0(3) . . ?
N5 C21 C22 113.8(3) . . ?
O1 Na1 O10 117.67(16) . . ?
O1 Na1 O8 96.55(13) . . ?
O10 Na1 O8 145.36(15) . . ?
O1 Na1 O9 97.08(13) . . ?
O10 Na1 O9 91.91(14) . . ?
O8 Na1 O9 88.86(13) . . ?
O1 Na1 O8 100.37(12) . 2_656 ?
O10 Na1 O8 87.55(13) . 2_656 ?
O8 Na1 O8 80.73(12) . 2_656 ?
O9 Na1 O8 160.56(13) . 2_656 ?
O1 Na1 Na1 101.15(10) . 2_656 ?
O10 Na1 Na1 120.48(13) . 2_656 ?
O8 Na1 Na1 40.77(8) . 2_656 ?
O9 Na1 Na1 127.66(12) . 2_656 ?
O8 Na1 Na1 39.96(8) 2_656 2_656 ?
C47A O10 Na1 154.5(8) . . ?
C47 O10 Na1 129.0(5) . . ?
O10 C47 N11 125.6(12) . . ?
O10 C47 H47 117.2 . . ?
N11 C47 H47 117.2 . . ?
C47 N11 C49 122.0(14) . . ?
C47 N11 C48 118.7(18) . . ?
C49 N11 C48 119.2(11) . . ?
N11 C48 H48A 109.5 . . ?
N11 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N11 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11 C49 H49A 109.5 . . ?
N11 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N11 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10 C47A N11A 118.7(18) . . ?
O10 C47A H47A 120.7 . . ?
N11A C47A H47A 120.7 . . ?
C47A N11A C49A 123(2) . . ?
C47A N11A C48A 117(3) . . ?
C49A N11A C48A 119.6(17) . . ?
N11A C48A H48D 109.5 . . ?
N11A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
N11A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N11A C49A H49D 109.5 . . ?
N11A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
N11A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C43A N9A C42B 119.8(12) . . ?
C43A N9A C41A 124.0(5) . . ?
C42B N9A C41A 113.2(12) . . ?
C43A N9A C42A 119.7(7) . . ?
C41A N9A C42A 115.0(7) . . ?
O9 C43A N9A 128.1(5) . . ?
O9 C43A H43A 116.0 . . ?
N9A C43A H43A 116.0 . . ?
N9A C42A H42A 109.5 . . ?
N9A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
N9A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N9A C42B H42D 109.5 . . ?
N9A C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
N9A C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N9A C41A H41A 109.5 . . ?
N9A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
N9A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.110




# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 318 80 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# start Validation Reply Form
_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements and
omitted during initial data reduction.
;
# end Validation Reply Form
