 
data_1
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C51 H35 N5 O9 S8 Zn2' 
_chemical_formula_weight          1249.06

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       orthorhombic
_space_group_IT_number            27
_space_group_name_H-M_alt         'P c c 2'
_space_group_name_Hall            'P 2 -2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'x, -y, z+1/2'
 '-x, y, z+1/2'
 
_cell_length_a                    17.9642(7)
_cell_length_b                    18.9843(7)
_cell_length_c                    17.5158(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5973.5(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9928
_cell_measurement_theta_min        2.43
_cell_measurement_theta_max       27.15
 
_exptl_crystal_description        'block'
_exptl_crystal_colour              'red'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.389          
_exptl_crystal_F_000              2544
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.137
_shelx_estimated_absorpt_T_min    0.805
_shelx_estimated_absorpt_T_max    0.895
_exptl_absorpt_correction_type    none¡¯
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             93812
_diffrn_reflns_av_unetI/netI      0.0628
_diffrn_reflns_av_R_equivalents   0.0906
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.146
_diffrn_reflns_theta_max          27.512
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              13662
_reflns_number_gt                 10282
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.935
_reflns_Friedel_fraction_max      0.996
_reflns_Friedel_fraction_full     0.996
 
_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         'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1093P)²+4.3161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.0023(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.07(2)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          13662
_refine_ls_number_parameters      680
_refine_ls_number_restraints      14
_refine_ls_R_factor_all           0.0947
_refine_ls_R_factor_gt            0.0637
_refine_ls_wR_factor_ref          0.1920
_refine_ls_wR_factor_gt           0.1667
_refine_ls_goodness_of_fit_ref    1.099
_refine_ls_restrained_S_all       1.103
_refine_ls_shift/su_max           0.003
_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
Zn1 Zn 0.31960(5) -0.16201(5) 0.54244(5) 0.0248(2) Uani 1 1 d . . . . .
Zn2 Zn 0.17934(5) -0.11623(5) 0.37610(5) 0.0247(2) Uani 1 1 d . . . . .
S1 S 0.33425(16) 0.22785(12) 0.50913(16) 0.0438(6) Uani 1 1 d . . . . .
S2 S 0.23176(18) 0.29624(13) 0.61842(19) 0.0536(7) Uani 1 1 d . . . . .
S3 S 0.38657(17) 0.38018(12) 0.44745(16) 0.0470(6) Uani 1 1 d . . . . .
S4 S 0.28584(17) 0.44938(12) 0.55784(18) 0.0542(8) Uani 1 1 d . . . . .
S5 S 0.24703(19) 0.34045(12) 0.28067(19) 0.0551(8) Uani 1 1 d . . . . .
S6 S 0.15543(17) 0.27189(12) 0.40041(16) 0.0476(7) Uani 1 1 d . . . . .
S7 S 0.19260(19) 0.49339(13) 0.34182(18) 0.0574(8) Uani 1 1 d . . . . .
S8 S 0.10060(17) 0.42394(12) 0.46057(18) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.2108(3) -0.1724(3) 0.5670(4) 0.0319(13) Uani 1 1 d . . . . .
O2 O 0.1457(4) -0.1051(3) 0.4860(4) 0.0321(14) Uani 1 1 d . . . . .
O3 O -0.0669(4) -0.1140(3) 0.8395(4) 0.0393(15) Uani 1 1 d . . . . .
O4 O -0.1499(4) -0.1157(3) 0.7467(4) 0.0386(15) Uani 1 1 d . . . . .
O5 O 0.3599(4) -0.1548(3) 0.4349(4) 0.0403(16) Uani 1 1 d . . . . .
O6 O 0.2855(4) -0.1272(4) 0.3406(4) 0.0417(16) Uani 1 1 d . U . . .
O7 O 0.5682(4) -0.1584(3) 0.0802(4) 0.0390(15) Uani 1 1 d . . . . .
O8 O 0.6520(4) -0.1663(3) 0.1705(4) 0.0379(15) Uani 1 1 d . . . . .
N1 N 0.1949(4) -0.0045(4) 0.3725(5) 0.0342(16) Uani 1 1 d . . . . .
N2 N 0.3104(4) -0.0496(4) 0.5518(4) 0.0264(15) Uani 1 1 d . . . . .
N3 N 0.3258(4) 0.7260(4) 0.5309(5) 0.0308(16) Uani 1 1 d . . . . .
N4 N 0.1702(4) 0.7703(4) 0.3822(5) 0.0315(16) Uani 1 1 d . . . . .
C1 C 0.2815(6) 0.1726(4) 0.5689(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.2363(5) 0.2059(4) 0.6192(6) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.207460 0.179509 0.654602 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2993(6) 0.3069(4) 0.5460(7) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.3213(6) 0.3688(6) 0.5198(7) 0.050(3) Uani 1 1 d . . . . .
C5 C 0.3428(5) 0.5036(5) 0.5026(5) 0.0350(19) Uani 1 1 d . . . . .
C6 C 0.3895(6) 0.4721(5) 0.4515(6) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.421964 0.498798 0.419870 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3480(6) -0.0053(5) 0.5059(6) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.381604 -0.024245 0.469435 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3394(6) 0.0667(5) 0.5101(6) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.366154 0.096160 0.475899 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2916(5) 0.0970(4) 0.5644(5) 0.0313(18) Uani 1 1 d . . . . .
C10 C 0.2555(5) 0.0508(4) 0.6132(5) 0.0323(19) Uani 1 1 d . . . . .
H10 H 0.223798 0.068107 0.652326 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2664(5) -0.0211(4) 0.6042(5) 0.0316(19) Uani 1 1 d . . . . .
H11 H 0.240558 -0.051982 0.637694 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2755(5) 0.6822(5) 0.5637(6) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.236455 0.701686 0.593625 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2795(6) 0.6094(4) 0.5545(6) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.242916 0.580013 0.577295 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3372(5) 0.5794(5) 0.5120(6) 0.0342(19) Uani 1 1 d . . . . .
C15 C 0.3877(5) 0.6248(5) 0.4788(6) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.427067 0.607429 0.447800 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3794(5) 0.6970(4) 0.4919(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.415877 0.727478 0.470594 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2123(5) 0.2180(4) 0.3432(5) 0.0345(19) Uani 1 1 d . . . . .
C18 C 0.2524(6) 0.2496(5) 0.2890(6) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.283262 0.222893 0.255741 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1865(7) 0.3510(5) 0.3595(7) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.1639(7) 0.4137(5) 0.3832(7) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.1455(6) 0.5475(5) 0.4080(6) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.1066(6) 0.5146(5) 0.4608(6) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.081693 0.540903 0.499182 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2385(5) 0.0245(4) 0.3185(5) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.264657 -0.006374 0.285266 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2477(6) 0.0946(4) 0.3083(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.280394 0.112102 0.270079 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2077(5) 0.1409(4) 0.3555(5) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.1639(7) 0.1126(5) 0.4108(6) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.136999 0.142568 0.444333 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1585(6) 0.0394(5) 0.4184(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.127917 0.020448 0.457524 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1128(5) 0.7424(4) 0.4257(5) 0.0342(19) Uani 1 1 d . . . . .
H28 H 0.078926 0.773260 0.450571 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1042(6) 0.6703(5) 0.4333(6) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.063774 0.651841 0.461965 0.046 Uiso 1 1 calc R U . . .
C30 C 0.1553(6) 0.6245(5) 0.3988(5) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.2117(5) 0.6525(5) 0.3578(6) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.248063 0.623043 0.334625 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2156(6) 0.7263(4) 0.3500(6) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.254240 0.745079 0.319066 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0921(5) -0.1302(4) 0.6052(5) 0.0287(18) Uani 1 1 d . . . . .
C34 C 0.0227(5) -0.1031(5) 0.5831(5) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.014807 -0.087817 0.532118 0.041 Uiso 1 1 calc R U . . .
C35 C -0.0335(5) -0.0989(5) 0.6354(5) 0.036(2) Uani 1 1 d . . . . .
H35 H -0.081224 -0.082934 0.619766 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0218(5) -0.1174(4) 0.7107(5) 0.0309(18) Uani 1 1 d . . . . .
C37 C 0.0480(5) -0.1435(6) 0.7333(6) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.057038 -0.155697 0.785101 0.052 Uiso 1 1 calc R U . . .
C38 C 0.1035(5) -0.1511(5) 0.6791(5) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.149985 -0.170996 0.693314 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1547(4) -0.1361(4) 0.5478(5) 0.0254(15) Uani 1 1 d . . . . .
C40 C -0.0826(6) -0.1156(4) 0.7682(5) 0.036(2) Uani 1 1 d . . . . .
C41 C 0.4096(5) -0.1476(4) 0.3132(5) 0.0306(18) Uani 1 1 d . . . . .
C42 C 0.4815(5) -0.1625(5) 0.3369(6) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.491406 -0.169326 0.389693 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5392(5) -0.1676(5) 0.2848(5) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.587950 -0.179146 0.301602 0.046 Uiso 1 1 calc R U . . .
C44 C 0.5256(5) -0.1558(5) 0.2078(6) 0.037(2) Uani 1 1 d D . . . .
C45 C 0.4529(6) -0.1410(6) 0.1829(6) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.442879 -0.133971 0.130147 0.060 Uiso 1 1 calc R U . . .
C46 C 0.3969(5) -0.1369(6) 0.2353(5) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.347825 -0.126500 0.218437 0.047 Uiso 1 1 calc R U . . .
C47 C 0.3472(4) -0.1419(4) 0.3676(5) 0.0262(16) Uani 1 1 d . . . . .
C48 C 0.5856(5) -0.1610(4) 0.1495(5) 0.033(2) Uani 1 1 d D . . . .
O9 O 0.4926(6) -0.4155(6) 0.3356(5) 0.081(3) Uani 1 1 d . . . . .
N5 N 0.4836(8) -0.3720(7) 0.2167(6) 0.085(4) Uani 1 1 d . . . . .
C49 C 0.509(2) -0.3926(14) 0.2775(12) 0.169(10) Uani 1 1 d . U . . .
H49 H 0.561266 -0.387895 0.275985 0.203 Uiso 1 1 calc R U . . .
C50 C 0.4995(18) -0.3467(13) 0.1433(10) 0.153(10) Uani 1 1 d . . . . .
H50A H 0.497537 -0.295146 0.143288 0.230 Uiso 1 1 calc R U . . .
H50B H 0.462702 -0.365184 0.107109 0.230 Uiso 1 1 calc R U . . .
H50C H 0.549366 -0.362246 0.128023 0.230 Uiso 1 1 calc R U . . .
C51 C 0.4018(15) -0.3480(14) 0.2342(19) 0.166(11) Uani 1 1 d . . . . .
H51A H 0.368076 -0.388177 0.228317 0.249 Uiso 1 1 calc R U . . .
H51B H 0.387417 -0.310600 0.198578 0.249 Uiso 1 1 calc R U . . .
H51C H 0.398908 -0.330225 0.286648 0.249 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Zn1 O1 2.011(6) . ?
Zn1 O5 2.023(6) . ?
Zn1 O7 2.122(7) 4_655 ?
Zn1 N3 2.139(7) 1_545 ?
Zn1 N2 2.147(7) . ?
Zn1 O8 2.301(7) 4_655 ?
Zn1 C48 2.533(9) 4_655 ?
Zn2 O6 2.016(7) . ?
Zn2 O2 2.028(6) . ?
Zn2 O3 2.119(7) 4_554 ?
Zn2 N1 2.139(7) . ?
Zn2 N4 2.163(7) 1_545 ?
Zn2 O4 2.326(7) 4_554 ?
Zn2 C40 2.567(10) 4_554 ?
S1 C3 1.749(9) . ?
S1 C1 1.759(10) . ?
S2 C2 1.718(9) . ?
S2 C3 1.767(11) . ?
S3 C4 1.740(11) . ?
S3 C6 1.748(10) . ?
S4 C5 1.744(10) . ?
S4 C4 1.786(11) . ?
S5 C18 1.734(9) . ?
S5 C19 1.769(12) . ?
S6 C17 1.759(10) . ?
S6 C19 1.756(11) . ?
S7 C20 1.756(10) . ?
S7 C21 1.765(11) . ?
S8 C22 1.724(9) . ?
S8 C20 1.780(12) . ?
O1 C39 1.265(10) . ?
O2 C39 1.243(10) . ?
O3 C40 1.280(12) . ?
O4 C40 1.266(12) . ?
O5 C47 1.225(11) . ?
O6 C47 1.236(10) . ?
O7 C48 1.253(12) . ?
O8 C48 1.254(12) . ?
N1 C27 1.329(12) . ?
N1 C23 1.346(11) . ?
N2 C11 1.326(11) . ?
N2 C7 1.346(12) . ?
N3 C16 1.303(11) . ?
N3 C12 1.355(12) . ?
N4 C32 1.298(12) . ?
N4 C28 1.386(12) . ?
C1 C2 1.355(14) . ?
C1 C9 1.448(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.323(14) . ?
C5 C6 1.366(13) . ?
C5 C14 1.452(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(12) . ?
C10 C11 1.389(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.394(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(13) . ?
C15 C16 1.398(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.334(14) . ?
C17 C25 1.483(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.323(14) . ?
C21 C22 1.316(14) . ?
C21 C30 1.482(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.353(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.358(14) . ?
C26 C27 1.401(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.385(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.352(14) . ?
C31 C32 1.408(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.369(12) . ?
C33 C34 1.404(12) . ?
C33 C39 1.514(12) . ?
C34 C35 1.364(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(13) . ?
C36 C40 1.487(13) . ?
C37 C38 1.384(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.386(13) . ?
C41 C46 1.398(13) . ?
C41 C47 1.477(12) . ?
C42 C43 1.384(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(14) . ?
C44 C48 1.487(12) . ?
C45 C46 1.365(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O9 C49 1.14(2) . ?
N5 C49 1.22(2) . ?
N5 C50 1.40(2) . ?
N5 C51 1.57(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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 Zn1 O5 123.6(3) . . ?
O1 Zn1 O7 149.3(3) . 4_655 ?
O5 Zn1 O7 87.0(3) . 4_655 ?
O1 Zn1 N3 88.5(2) . 1_545 ?
O5 Zn1 N3 87.8(3) . 1_545 ?
O7 Zn1 N3 90.7(3) 4_655 1_545 ?
O1 Zn1 N2 90.3(2) . . ?
O5 Zn1 N2 91.8(3) . . ?
O7 Zn1 N2 91.0(2) 4_655 . ?
N3 Zn1 N2 178.3(3) 1_545 . ?
O1 Zn1 O8 90.2(3) . 4_655 ?
O5 Zn1 O8 146.2(3) . 4_655 ?
O7 Zn1 O8 59.1(3) 4_655 4_655 ?
N3 Zn1 O8 92.6(3) 1_545 4_655 ?
N2 Zn1 O8 88.7(2) . 4_655 ?
O1 Zn1 C48 119.8(3) . 4_655 ?
O5 Zn1 C48 116.6(3) . 4_655 ?
O7 Zn1 C48 29.6(3) 4_655 4_655 ?
N3 Zn1 C48 92.4(3) 1_545 4_655 ?
N2 Zn1 C48 89.3(3) . 4_655 ?
O8 Zn1 C48 29.6(3) 4_655 4_655 ?
O6 Zn2 O2 125.8(3) . . ?
O6 Zn2 O3 144.1(3) . 4_554 ?
O2 Zn2 O3 90.1(3) . 4_554 ?
O6 Zn2 N1 88.3(3) . . ?
O2 Zn2 N1 87.9(3) . . ?
O3 Zn2 N1 95.5(3) 4_554 . ?
O6 Zn2 N4 89.1(3) . 1_545 ?
O2 Zn2 N4 91.9(3) . 1_545 ?
O3 Zn2 N4 87.8(3) 4_554 1_545 ?
N1 Zn2 N4 176.7(3) . 1_545 ?
O6 Zn2 O4 85.1(3) . 4_554 ?
O2 Zn2 O4 148.9(2) . 4_554 ?
O3 Zn2 O4 59.3(3) 4_554 4_554 ?
N1 Zn2 O4 89.8(3) . 4_554 ?
N4 Zn2 O4 92.0(3) 1_545 4_554 ?
O6 Zn2 C40 114.5(3) . 4_554 ?
O2 Zn2 C40 119.8(3) . 4_554 ?
O3 Zn2 C40 29.8(3) 4_554 4_554 ?
N1 Zn2 C40 93.6(3) . 4_554 ?
N4 Zn2 C40 89.4(3) 1_545 4_554 ?
O4 Zn2 C40 29.5(3) 4_554 4_554 ?
C3 S1 C1 95.7(5) . . ?
C2 S2 C3 95.0(5) . . ?
C4 S3 C6 96.6(5) . . ?
C5 S4 C4 95.1(5) . . ?
C18 S5 C19 94.7(5) . . ?
C17 S6 C19 94.6(5) . . ?
C20 S7 C21 95.1(5) . . ?
C22 S8 C20 94.1(5) . . ?
C39 O1 Zn1 131.6(5) . . ?
C39 O2 Zn2 137.6(6) . . ?
C40 O3 Zn2 94.9(6) . 4 ?
C40 O4 Zn2 85.8(6) . 4 ?
C47 O5 Zn1 147.4(7) . . ?
C47 O6 Zn2 138.9(6) . . ?
C48 O7 Zn1 93.7(6) . 4_654 ?
C48 O8 Zn1 85.5(5) . 4_654 ?
C27 N1 C23 117.0(7) . . ?
C27 N1 Zn2 122.7(6) . . ?
C23 N1 Zn2 120.2(6) . . ?
C11 N2 C7 117.3(8) . . ?
C11 N2 Zn1 120.2(6) . . ?
C7 N2 Zn1 122.5(6) . . ?
C16 N3 C12 117.2(8) . . ?
C16 N3 Zn1 120.5(6) . 1_565 ?
C12 N3 Zn1 122.3(6) . 1_565 ?
C32 N4 C28 117.5(8) . . ?
C32 N4 Zn2 124.9(6) . 1_565 ?
C28 N4 Zn2 117.6(5) . 1_565 ?
C2 C1 C9 124.9(9) . . ?
C2 C1 S1 115.6(7) . . ?
C9 C1 S1 119.4(7) . . ?
C1 C2 S2 119.3(8) . . ?
C1 C2 H2 120.4 . . ?
S2 C2 H2 120.4 . . ?
C4 C3 S1 121.8(9) . . ?
C4 C3 S2 123.7(8) . . ?
S1 C3 S2 114.4(5) . . ?
C3 C4 S3 124.3(9) . . ?
C3 C4 S4 121.7(9) . . ?
S3 C4 S4 114.0(6) . . ?
C6 C5 C14 123.4(9) . . ?
C6 C5 S4 117.8(7) . . ?
C14 C5 S4 118.8(7) . . ?
C5 C6 S3 116.4(8) . . ?
C5 C6 H6 121.8 . . ?
S3 C6 H6 121.8 . . ?
N2 C7 C8 122.2(9) . . ?
N2 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 120.7(9) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 116.3(8) . . ?
C10 C9 C1 122.4(8) . . ?
C8 C9 C1 121.3(8) . . ?
C9 C10 C11 119.2(9) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 124.3(8) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N3 C12 C13 121.6(9) . . ?
N3 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.3(9) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 117.3(8) . . ?
C15 C14 C5 121.7(9) . . ?
C13 C14 C5 121.0(9) . . ?
C14 C15 C16 118.2(9) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N3 C16 C15 125.4(9) . . ?
N3 C16 H16 117.3 . . ?
C15 C16 H16 117.3 . . ?
C18 C17 C25 125.2(9) . . ?
C18 C17 S6 117.3(7) . . ?
C25 C17 S6 117.3(7) . . ?
C17 C18 S5 118.4(8) . . ?
C17 C18 H18 120.8 . . ?
S5 C18 H18 120.8 . . ?
C20 C19 S6 122.9(9) . . ?
C20 C19 S5 122.4(9) . . ?
S6 C19 S5 114.6(6) . . ?
C19 C20 S7 123.7(9) . . ?
C19 C20 S8 122.2(9) . . ?
S7 C20 S8 114.1(5) . . ?
C22 C21 C30 127.4(9) . . ?
C22 C21 S7 116.1(7) . . ?
C30 C21 S7 116.4(7) . . ?
C21 C22 S8 120.3(8) . . ?
C21 C22 H22 119.8 . . ?
S8 C22 H22 119.8 . . ?
N1 C23 C24 124.5(8) . . ?
N1 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C23 C24 C25 118.3(9) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 118.0(8) . . ?
C26 C25 C17 121.7(9) . . ?
C24 C25 C17 120.2(8) . . ?
C25 C26 C27 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N1 C27 C26 122.1(9) . . ?
N1 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
N4 C28 C29 120.9(9) . . ?
N4 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 120.0(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 118.4(8) . . ?
C31 C30 C21 122.4(9) . . ?
C29 C30 C21 119.2(9) . . ?
C30 C31 C32 118.7(9) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 124.6(9) . . ?
N4 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C38 C33 C34 120.0(8) . . ?
C38 C33 C39 119.7(8) . . ?
C34 C33 C39 120.3(7) . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.9(9) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 119.7(8) . . ?
C35 C36 C40 122.0(8) . . ?
C37 C36 C40 118.2(8) . . ?
C38 C37 C36 119.0(9) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C33 C38 C37 120.7(9) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
O2 C39 O1 126.4(8) . . ?
O2 C39 C33 116.6(7) . . ?
O1 C39 C33 117.1(7) . . ?
O4 C40 O3 120.0(9) . . ?
O4 C40 C36 120.0(8) . . ?
O3 C40 C36 120.0(9) . . ?
O4 C40 Zn2 64.7(5) . 4 ?
O3 C40 Zn2 55.3(5) . 4 ?
C36 C40 Zn2 175.0(7) . 4 ?
C42 C41 C46 118.4(8) . . ?
C42 C41 C47 122.0(8) . . ?
C46 C41 C47 119.6(8) . . ?
C43 C42 C41 120.9(9) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.9(9) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 119.8(9) . . ?
C43 C44 C48 122.0(9) . . ?
C45 C44 C48 118.2(9) . . ?
C46 C45 C44 119.2(9) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 121.8(9) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
O5 C47 O6 125.5(8) . . ?
O5 C47 C41 117.7(8) . . ?
O6 C47 C41 116.8(8) . . ?
O7 C48 O8 121.6(8) . . ?
O7 C48 C44 118.8(9) . . ?
O8 C48 C44 119.5(9) . . ?
O7 C48 Zn1 56.7(5) . 4_654 ?
O8 C48 Zn1 64.9(5) . 4_654 ?
C44 C48 Zn1 174.5(7) . 4_654 ?
C49 N5 C50 147(2) . . ?
C49 N5 C51 106(2) . . ?
C50 N5 C51 105.7(19) . . ?
O9 C49 N5 144(3) . . ?
O9 C49 H49 108.2 . . ?
N5 C49 H49 108.2 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C3 S1 C1 C2 -0.6(9) . . . . ?
C3 S1 C1 C9 -177.3(8) . . . . ?
C9 C1 C2 S2 178.7(7) . . . . ?
S1 C1 C2 S2 2.3(11) . . . . ?
C3 S2 C2 C1 -2.6(9) . . . . ?
C1 S1 C3 C4 -179.7(10) . . . . ?
C1 S1 C3 S2 -1.1(7) . . . . ?
C2 S2 C3 C4 -179.4(11) . . . . ?
C2 S2 C3 S1 2.0(7) . . . . ?
S1 C3 C4 S3 -0.4(16) . . . . ?
S2 C3 C4 S3 -178.9(7) . . . . ?
S1 C3 C4 S4 -179.7(7) . . . . ?
S2 C3 C4 S4 1.8(16) . . . . ?
C6 S3 C4 C3 -175.9(11) . . . . ?
C6 S3 C4 S4 3.4(8) . . . . ?
C5 S4 C4 C3 176.0(11) . . . . ?
C5 S4 C4 S3 -3.3(8) . . . . ?
C4 S4 C5 C6 1.9(9) . . . . ?
C4 S4 C5 C14 -179.3(8) . . . . ?
C14 C5 C6 S3 -178.6(8) . . . . ?
S4 C5 C6 S3 0.1(11) . . . . ?
C4 S3 C6 C5 -2.1(9) . . . . ?
C11 N2 C7 C8 -2.8(13) . . . . ?
Zn1 N2 C7 C8 177.2(7) . . . . ?
N2 C7 C8 C9 1.5(15) . . . . ?
C7 C8 C9 C10 1.1(14) . . . . ?
C7 C8 C9 C1 -179.3(9) . . . . ?
C2 C1 C9 C10 -0.7(15) . . . . ?
S1 C1 C9 C10 175.6(7) . . . . ?
C2 C1 C9 C8 179.7(10) . . . . ?
S1 C1 C9 C8 -4.0(12) . . . . ?
C8 C9 C10 C11 -2.2(13) . . . . ?
C1 C9 C10 C11 178.2(8) . . . . ?
C7 N2 C11 C10 1.6(13) . . . . ?
Zn1 N2 C11 C10 -178.4(7) . . . . ?
C9 C10 C11 N2 0.9(14) . . . . ?
C16 N3 C12 C13 -1.6(14) . . . . ?
Zn1 N3 C12 C13 178.8(7) 1_565 . . . ?
N3 C12 C13 C14 1.2(16) . . . . ?
C12 C13 C14 C15 -1.5(15) . . . . ?
C12 C13 C14 C5 179.3(9) . . . . ?
C6 C5 C14 C15 -11.0(16) . . . . ?
S4 C5 C14 C15 170.3(8) . . . . ?
C6 C5 C14 C13 168.2(10) . . . . ?
S4 C5 C14 C13 -10.5(14) . . . . ?
C13 C14 C15 C16 2.1(15) . . . . ?
C5 C14 C15 C16 -178.6(9) . . . . ?
C12 N3 C16 C15 2.4(15) . . . . ?
Zn1 N3 C16 C15 -178.0(8) 1_565 . . . ?
C14 C15 C16 N3 -2.8(16) . . . . ?
C19 S6 C17 C18 -4.4(9) . . . . ?
C19 S6 C17 C25 179.7(8) . . . . ?
C25 C17 C18 S5 176.8(7) . . . . ?
S6 C17 C18 S5 1.4(12) . . . . ?
C19 S5 C18 C17 2.5(10) . . . . ?
C17 S6 C19 C20 -177.1(12) . . . . ?
C17 S6 C19 S5 5.9(8) . . . . ?
C18 S5 C19 C20 177.7(12) . . . . ?
C18 S5 C19 S6 -5.4(8) . . . . ?
S6 C19 C20 S7 -178.5(8) . . . . ?
S5 C19 C20 S7 -1.8(18) . . . . ?
S6 C19 C20 S8 1.1(18) . . . . ?
S5 C19 C20 S8 177.8(7) . . . . ?
C21 S7 C20 C19 -175.9(12) . . . . ?
C21 S7 C20 S8 4.4(8) . . . . ?
C22 S8 C20 C19 174.9(12) . . . . ?
C22 S8 C20 S7 -5.4(8) . . . . ?
C20 S7 C21 C22 -1.3(10) . . . . ?
C20 S7 C21 C30 177.6(8) . . . . ?
C30 C21 C22 S8 178.7(8) . . . . ?
S7 C21 C22 S8 -2.6(12) . . . . ?
C20 S8 C22 C21 4.9(10) . . . . ?
C27 N1 C23 C24 0.2(14) . . . . ?
Zn2 N1 C23 C24 175.2(8) . . . . ?
N1 C23 C24 C25 -1.9(15) . . . . ?
C23 C24 C25 C26 2.3(14) . . . . ?
C23 C24 C25 C17 -176.1(9) . . . . ?
C18 C17 C25 C26 -178.2(10) . . . . ?
S6 C17 C25 C26 -2.8(12) . . . . ?
C18 C17 C25 C24 0.2(15) . . . . ?
S6 C17 C25 C24 175.6(7) . . . . ?
C24 C25 C26 C27 -1.3(15) . . . . ?
C17 C25 C26 C27 177.1(9) . . . . ?
C23 N1 C27 C26 0.9(15) . . . . ?
Zn2 N1 C27 C26 -174.0(8) . . . . ?
C25 C26 C27 N1 -0.4(17) . . . . ?
C32 N4 C28 C29 -0.8(14) . . . . ?
Zn2 N4 C28 C29 -178.9(7) 1_565 . . . ?
N4 C28 C29 C30 2.0(15) . . . . ?
C28 C29 C30 C31 -0.7(15) . . . . ?
C28 C29 C30 C21 179.6(9) . . . . ?
C22 C21 C30 C31 160.6(11) . . . . ?
S7 C21 C30 C31 -18.1(13) . . . . ?
C22 C21 C30 C29 -19.7(16) . . . . ?
S7 C21 C30 C29 161.6(8) . . . . ?
C29 C30 C31 C32 -1.6(15) . . . . ?
C21 C30 C31 C32 178.1(9) . . . . ?
C28 N4 C32 C31 -1.6(15) . . . . ?
Zn2 N4 C32 C31 176.3(8) 1_565 . . . ?
C30 C31 C32 N4 2.9(16) . . . . ?
C38 C33 C34 C35 -1.1(14) . . . . ?
C39 C33 C34 C35 179.3(8) . . . . ?
C33 C34 C35 C36 3.4(14) . . . . ?
C34 C35 C36 C37 -2.4(14) . . . . ?
C34 C35 C36 C40 -177.8(8) . . . . ?
C35 C36 C37 C38 -1.0(15) . . . . ?
C40 C36 C37 C38 174.6(9) . . . . ?
C34 C33 C38 C37 -2.3(15) . . . . ?
C39 C33 C38 C37 177.3(8) . . . . ?
C36 C37 C38 C33 3.3(15) . . . . ?
Zn2 O2 C39 O1 28.1(14) . . . . ?
Zn2 O2 C39 C33 -151.4(7) . . . . ?
Zn1 O1 C39 O2 34.0(12) . . . . ?
Zn1 O1 C39 C33 -146.5(6) . . . . ?
C38 C33 C39 O2 -167.5(8) . . . . ?
C34 C33 C39 O2 12.1(12) . . . . ?
C38 C33 C39 O1 13.0(12) . . . . ?
C34 C33 C39 O1 -167.4(8) . . . . ?
Zn2 O4 C40 O3 -1.8(8) 4 . . . ?
Zn2 O4 C40 C36 178.2(7) 4 . . . ?
Zn2 O3 C40 O4 2.0(9) 4 . . . ?
Zn2 O3 C40 C36 -178.1(7) 4 . . . ?
C35 C36 C40 O4 19.1(13) . . . . ?
C37 C36 C40 O4 -156.4(9) . . . . ?
C35 C36 C40 O3 -160.8(9) . . . . ?
C37 C36 C40 O3 23.7(12) . . . . ?
C46 C41 C42 C43 -0.8(14) . . . . ?
C47 C41 C42 C43 180.0(8) . . . . ?
C41 C42 C43 C44 1.8(14) . . . . ?
C42 C43 C44 C45 -2.1(15) . . . . ?
C42 C43 C44 C48 -179.6(8) . . . . ?
C43 C44 C45 C46 1.5(16) . . . . ?
C48 C44 C45 C46 179.1(9) . . . . ?
C44 C45 C46 C41 -0.6(17) . . . . ?
C42 C41 C46 C45 0.2(15) . . . . ?
C47 C41 C46 C45 179.4(9) . . . . ?
Zn1 O5 C47 O6 -2.9(16) . . . . ?
Zn1 O5 C47 C41 -179.9(8) . . . . ?
Zn2 O6 C47 O5 -1.0(14) . . . . ?
Zn2 O6 C47 C41 176.0(6) . . . . ?
C42 C41 C47 O5 -4.0(12) . . . . ?
C46 C41 C47 O5 176.8(8) . . . . ?
C42 C41 C47 O6 178.8(8) . . . . ?
C46 C41 C47 O6 -0.4(12) . . . . ?
Zn1 O7 C48 O8 -2.0(9) 4_654 . . . ?
Zn1 O7 C48 C44 176.3(7) 4_654 . . . ?
Zn1 O8 C48 O7 1.8(8) 4_654 . . . ?
Zn1 O8 C48 C44 -176.5(7) 4_654 . . . ?
C43 C44 C48 O7 171.3(9) . . . . ?
C45 C44 C48 O7 -6.2(13) . . . . ?
C43 C44 C48 O8 -10.4(13) . . . . ?
C45 C44 C48 O8 172.1(9) . . . . ?
C50 N5 C49 O9 -176(3) . . . . ?
C51 N5 C49 O9 25(5) . . . . ?
 
_refine_diff_density_max    1.383
_refine_diff_density_min   -0.751
_refine_diff_density_rms    0.135




