 
data_shelx
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C52 H36 N8 O12 S2 Zn2' 
_chemical_formula_weight          1159.75

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'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            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                    12.7530(13)
_cell_length_b                    16.4234(17)
_cell_length_c                    27.481(3)
_cell_angle_alpha                 90
_cell_angle_beta                  91.274(4)
_cell_angle_gamma                 90
_cell_volume                      5754.5(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     5658
_cell_measurement_theta_min       2.89
_cell_measurement_theta_max       25.58
 
_exptl_crystal_description        needle
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.339          
_exptl_crystal_F_000              2368
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.14
_exptl_absorpt_coefficient_mu     0.970
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.6787
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker SMART APEX'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             90247
_diffrn_reflns_av_unetI/netI      0.1071
_diffrn_reflns_av_R_equivalents   0.1335
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          2.141
_diffrn_reflns_theta_max          28.358
_diffrn_reflns_theta_full         25.000
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              14310
_reflns_number_gt                 8191
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement        'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction         'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution     SIR-97
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0842P)²] 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      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          14310
_refine_ls_number_parameters      685
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1296
_refine_ls_R_factor_gt            0.0727
_refine_ls_wR_factor_ref          0.1927
_refine_ls_wR_factor_gt           0.1704
_refine_ls_goodness_of_fit_ref    1.025
_refine_ls_restrained_S_all       1.025
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Zn1 Zn 0.71427(4) 0.25076(3) 0.50340(2) 0.01673(13) Uani 1 1 d . . . . .
Zn2 Zn 0.68371(4) 0.24956(3) 0.00380(2) 0.01726(13) Uani 1 1 d . . . . .
S2 S 0.98291(8) 0.47552(7) 0.76108(4) 0.0179(2) Uani 1 1 d . . . . .
S1 S 0.98423(8) 0.02207(7) 0.25346(4) 0.0181(2) Uani 1 1 d . . . . .
O1 O 0.8114(2) 0.21662(19) 0.45292(11) 0.0218(7) Uani 1 1 d . . . . .
O11 O 1.0914(2) 0.45296(19) 0.76358(11) 0.0208(7) Uani 1 1 d . . . . .
O10 O 1.0919(2) 0.04620(19) 0.25132(11) 0.0219(7) Uani 1 1 d . . . . .
O5 O 0.8041(2) 0.28931(19) 0.55743(11) 0.0223(7) Uani 1 1 d . . . . .
O3 O 0.7794(2) 0.21328(19) 0.05666(12) 0.0242(7) Uani 1 1 d . . . . .
O6 O 0.6570(2) 0.34191(19) 0.58636(12) 0.0257(8) Uani 1 1 d . . . . .
O12 O 0.9555(2) 0.56072(18) 0.76364(12) 0.0236(7) Uani 1 1 d . . . . .
O9 O 0.9586(2) -0.06336(19) 0.25375(12) 0.0266(8) Uani 1 1 d . . . . .
O8 O 0.7912(3) 0.2789(2) 0.95518(12) 0.0292(8) Uani 1 1 d . . . . .
O2 O 0.6649(2) 0.16393(19) 0.42140(12) 0.0251(8) Uani 1 1 d . . . . .
O4 O 0.6374(2) 0.1522(2) 0.08469(12) 0.0272(8) Uani 1 1 d . . . . .
N4 N -0.0839(3) 0.6674(2) 0.53011(13) 0.0165(8) Uani 1 1 d . . . . .
N5 N 0.6166(3) 0.1690(2) 0.53610(14) 0.0193(8) Uani 1 1 d . . . . .
O7 O 0.6473(3) 0.3376(2) 0.92529(13) 0.0306(8) Uani 1 1 d . . . . .
N8 N -0.0829(3) -0.1693(2) 0.46386(14) 0.0185(8) Uani 1 1 d . . . . .
N1 N 0.6172(3) 0.3326(2) 0.46940(14) 0.0196(8) Uani 1 1 d . . . . .
N7 N 0.2279(3) -0.0091(2) 0.48457(14) 0.0210(8) Uani 1 1 d . . . . .
N2 N 0.2939(3) 0.4804(2) 0.47825(14) 0.0218(9) Uani 1 1 d . . . . .
N3 N 0.2239(3) 0.5047(2) 0.51422(14) 0.0202(8) Uani 1 1 d . . . . .
N6 N 0.2932(3) 0.0223(2) 0.52133(14) 0.0206(8) Uani 1 1 d . . . . .
C12 C -0.0071(3) 0.6320(3) 0.50488(17) 0.0177(9) Uani 1 1 d . . . . .
H12 H -0.0017 0.6443 0.4712 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4587(3) 0.4120(3) 0.46911(17) 0.0179(9) Uani 1 1 d . . . . .
C20 C 0.0659(3) -0.0805(3) 0.46982(17) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.0653(3) 0.5778(3) 0.52613(17) 0.0175(9) Uani 1 1 d . . . . .
C24 C -0.0089(3) -0.1302(2) 0.49062(17) 0.0186(9) Uani 1 1 d . . . . .
H24 H -0.0078 -0.1369 0.5250 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5301(3) 0.3595(3) 0.49135(16) 0.0191(10) Uani 1 1 d . . . . .
H5 H 0.5171 0.3416 0.5235 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7531(4) 0.3325(3) 0.58780(16) 0.0189(10) Uani 1 1 d . . . . .
C17 C 0.5338(3) 0.1377(3) 0.51177(17) 0.0201(10) Uani 1 1 d . . . . .
H17 H 0.5259 0.1491 0.4780 0.024 Uiso 1 1 calc R U . . .
C43 C 0.9229(3) 0.4359(3) 0.70730(16) 0.0184(9) Uani 1 1 d . . . . .
C29 C 0.9269(3) 0.0651(3) 0.30496(16) 0.0186(9) Uani 1 1 d . . . . .
C30 C 0.8343(3) 0.0310(3) 0.32124(16) 0.0191(10) Uani 1 1 d . . . . .
H30 H 0.8075 -0.0173 0.3065 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4591(3) 0.0894(3) 0.53363(17) 0.0209(10) Uani 1 1 d . . . . .
C9 C 0.0563(4) 0.5601(3) 0.57591(17) 0.0227(10) Uani 1 1 d . . . . .
H9 H 0.1036 0.5235 0.5917 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1456(3) 0.5433(2) 0.49548(17) 0.0192(10) Uani 1 1 d . . . . .
H7 H 0.1400 0.5495 0.4612 0.023 Uiso 1 1 calc R U . . .
C25 C 0.7600(3) 0.1742(3) 0.42104(16) 0.0193(10) Uani 1 1 d . . . . .
C33 C 0.9646(3) 0.1127(3) 0.16994(16) 0.0179(9) Uani 1 1 d . . . . .
H33 H 1.0380 0.1220 0.1727 0.021 Uiso 1 1 calc R U . . .
C28 C 0.9693(3) 0.1348(3) 0.32765(16) 0.0185(9) Uani 1 1 d . . . . .
H28 H 1.0322 0.1584 0.3163 0.022 Uiso 1 1 calc R U . . .
C40 C 0.8177(3) 0.3700(3) 0.62842(16) 0.0176(9) Uani 1 1 d . . . . .
C19 C 0.1434(3) -0.0414(3) 0.50167(17) 0.0201(10) Uani 1 1 d . . . . .
H19 H 0.1320 -0.0394 0.5357 0.024 Uiso 1 1 calc R U . . .
C32 C 0.9137(3) 0.0656(3) 0.20410(16) 0.0176(9) Uani 1 1 d . . . . .
C26 C 0.8231(3) 0.1361(3) 0.38148(16) 0.0189(9) Uani 1 1 d . . . . .
C6 C 0.3697(3) 0.4389(3) 0.49760(17) 0.0202(10) Uani 1 1 d . . . . .
H6 H 0.3678 0.4255 0.5312 0.024 Uiso 1 1 calc R U . . .
C38 C 0.7319(4) 0.1678(3) 0.08645(17) 0.0232(10) Uani 1 1 d . . . . .
C46 C 0.9151(3) 0.4258(3) 0.80842(15) 0.0167(9) Uani 1 1 d . . . . .
C15 C 0.4723(4) 0.0723(3) 0.58210(17) 0.0237(10) Uani 1 1 d . . . . .
H15 H 0.4224 0.0394 0.5981 0.028 Uiso 1 1 calc R U . . .
C44 C 0.8287(3) 0.4711(3) 0.69139(16) 0.0210(10) Uani 1 1 d . . . . .
H44 H 0.8016 0.5177 0.7073 0.025 Uiso 1 1 calc R U . . .
C21 C 0.0646(4) -0.0715(3) 0.41849(17) 0.0244(11) Uani 1 1 d . . . . .
H21 H 0.1149 -0.0380 0.4031 0.029 Uiso 1 1 calc R U . . .
C42 C 0.9669(3) 0.3703(3) 0.68344(16) 0.0185(9) Uani 1 1 d . . . . .
H42 H 1.0316 0.3476 0.6946 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3741(3) 0.0560(3) 0.50291(17) 0.0195(10) Uani 1 1 d . . . . .
H18 H 0.3789 0.0593 0.4685 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4796(4) 0.4401(3) 0.42285(17) 0.0259(11) Uani 1 1 d . . . . .
H3 H 0.4335 0.4776 0.4071 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7982(3) 0.1309(3) 0.12710(16) 0.0203(10) Uani 1 1 d . . . . .
C11 C -0.0911(3) 0.6503(3) 0.57759(17) 0.0237(10) Uani 1 1 d . . . . .
H11 H -0.1448 0.6753 0.5957 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6349(3) 0.3598(3) 0.42407(17) 0.0200(10) Uani 1 1 d . . . . .
H1 H 0.6959 0.3416 0.4081 0.024 Uiso 1 1 calc R U . . .
C45 C 0.7761(4) 0.4373(3) 0.65251(16) 0.0204(10) Uani 1 1 d . . . . .
H45 H 0.7109 0.4596 0.6418 0.025 Uiso 1 1 calc R U . . .
C51 C 0.8089(3) 0.4421(3) 0.81231(17) 0.0228(10) Uani 1 1 d . . . . .
H51 H 0.7737 0.4763 0.7894 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8067(3) 0.0502(3) 0.19952(16) 0.0229(10) Uani 1 1 d . . . . .
H37 H 0.7727 0.0172 0.2228 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9185(3) 0.1685(3) 0.36676(16) 0.0209(10) Uani 1 1 d . . . . .
H27 H 0.9484 0.2137 0.3836 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7507(3) 0.0831(3) 0.16123(17) 0.0219(10) Uani 1 1 d . . . . .
H36 H 0.6776 0.0726 0.1582 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6287(3) 0.1508(3) 0.58317(17) 0.0219(10) Uani 1 1 d . . . . .
H13 H 0.6882 0.1716 0.6005 0.026 Uiso 1 1 calc R U . . .
C23 C -0.0838(4) -0.1602(3) 0.41481(17) 0.0226(10) Uani 1 1 d . . . . .
H23 H -0.1359 -0.1876 0.3958 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5681(4) 0.4129(3) 0.39990(18) 0.0280(11) Uani 1 1 d . . . . .
H2 H 0.5829 0.4306 0.3679 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0219(4) 0.5967(3) 0.60119(18) 0.0284(12) Uani 1 1 d . . . . .
H10 H -0.0292 0.5857 0.6349 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0104(4) -0.1118(3) 0.39146(17) 0.0242(11) Uani 1 1 d . . . . .
H22 H -0.0124 -0.1069 0.3570 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7822(3) 0.0665(3) 0.35816(17) 0.0214(10) Uani 1 1 d . . . . .
H31 H 0.7175 0.0441 0.3683 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5581(4) 0.1028(3) 0.60783(18) 0.0267(11) Uani 1 1 d . . . . .
H14 H 0.5683 0.0911 0.6415 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9148(3) 0.3386(3) 0.64293(18) 0.0241(11) Uani 1 1 d . . . . .
H41 H 0.9453 0.2954 0.6251 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7419(4) 0.3232(3) 0.92364(17) 0.0255(11) Uani 1 1 d . . . . .
C47 C 0.9667(3) 0.3757(3) 0.84161(17) 0.0220(10) Uani 1 1 d . . . . .
H47 H 1.0396 0.3654 0.8387 0.026 Uiso 1 1 calc R U . . .
C34 C 0.9059(3) 0.1462(3) 0.13133(17) 0.0229(10) Uani 1 1 d . . . . .
H34 H 0.9392 0.1794 0.1079 0.027 Uiso 1 1 calc R U . . .
C49 C 0.8048(3) 0.3569(3) 0.88341(16) 0.0216(10) Uani 1 1 d . . . . .
C48 C 0.9116(4) 0.3407(3) 0.87895(17) 0.0248(11) Uani 1 1 d . . . . .
H48 H 0.9464 0.3056 0.9016 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7557(4) 0.4077(3) 0.85019(18) 0.0248(11) Uani 1 1 d . . . . .
H50 H 0.6833 0.4192 0.8535 0.030 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 O5 1.960(3) . ?
Zn1 O1 1.962(3) . ?
Zn1 N1 2.040(4) . ?
Zn1 N5 2.053(4) . ?
Zn2 O3 1.969(3) . ?
Zn2 O8 1.995(3) 1_554 ?
Zn2 N4 2.063(3) 2_545 ?
Zn2 N8 2.066(4) 2 ?
S2 O11 1.432(3) . ?
S2 O12 1.444(3) . ?
S2 C43 1.773(4) . ?
S2 C46 1.776(4) . ?
S1 O10 1.432(3) . ?
S1 O9 1.441(3) . ?
S1 C29 1.756(4) . ?
S1 C32 1.763(5) . ?
O1 C25 1.286(5) . ?
O5 C39 1.284(5) . ?
O3 C38 1.272(5) . ?
O6 C39 1.235(5) . ?
O8 C52 1.285(6) . ?
O8 Zn2 1.995(3) 1_556 ?
O2 C25 1.225(5) . ?
O4 C38 1.232(5) . ?
N4 C11 1.340(6) . ?
N4 C12 1.345(5) . ?
N4 Zn2 2.063(3) 2 ?
N5 C13 1.333(6) . ?
N5 C17 1.339(5) . ?
O7 C52 1.231(6) . ?
N8 C24 1.347(5) . ?
N8 C23 1.356(6) . ?
N8 Zn2 2.066(4) 2_545 ?
N1 C1 1.347(6) . ?
N1 C5 1.351(5) . ?
N7 C19 1.298(5) . ?
N7 N6 1.394(5) . ?
N2 C6 1.288(5) . ?
N2 N3 1.405(5) . ?
N3 C7 1.281(6) . ?
N6 C18 1.284(5) . ?
C12 C8 1.402(6) . ?
C12 H12 0.9500 . ?
C4 C3 1.384(6) . ?
C4 C5 1.385(6) . ?
C4 C6 1.461(6) . ?
C20 C24 1.388(6) . ?
C20 C21 1.418(6) . ?
C20 C19 1.456(6) . ?
C8 C9 1.406(6) . ?
C8 C7 1.455(6) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C39 C40 1.504(6) . ?
C17 C16 1.387(6) . ?
C17 H17 0.9500 . ?
C43 C42 1.386(6) . ?
C43 C44 1.394(6) . ?
C29 C30 1.390(6) . ?
C29 C28 1.405(6) . ?
C30 C31 1.357(6) . ?
C30 H30 0.9500 . ?
C16 C15 1.368(6) . ?
C16 C18 1.466(6) . ?
C9 C10 1.368(6) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C25 C26 1.504(6) . ?
C33 C32 1.388(6) . ?
C33 C34 1.398(6) . ?
C33 H33 0.9500 . ?
C28 C27 1.383(6) . ?
C28 H28 0.9500 . ?
C40 C41 1.393(6) . ?
C40 C45 1.398(6) . ?
C19 H19 0.9500 . ?
C32 C37 1.392(6) . ?
C26 C27 1.396(6) . ?
C26 C31 1.405(6) . ?
C6 H6 0.9500 . ?
C38 C35 1.513(6) . ?
C46 C47 1.384(6) . ?
C46 C51 1.387(6) . ?
C15 C14 1.383(6) . ?
C15 H15 0.9500 . ?
C44 C45 1.367(6) . ?
C44 H44 0.9500 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C42 C41 1.386(6) . ?
C42 H42 0.9500 . ?
C18 H18 0.9500 . ?
C3 C2 1.380(6) . ?
C3 H3 0.9500 . ?
C35 C36 1.374(6) . ?
C35 C34 1.398(6) . ?
C11 C10 1.395(6) . ?
C11 H11 0.9500 . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
C45 H45 0.9500 . ?
C51 C50 1.377(6) . ?
C51 H51 0.9500 . ?
C37 C36 1.369(6) . ?
C37 H37 0.9500 . ?
C27 H27 0.9500 . ?
C36 H36 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C23 C22 1.394(6) . ?
C23 H23 0.9500 . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C31 H31 0.9500 . ?
C14 H14 0.9500 . ?
C41 H41 0.9500 . ?
C52 C49 1.487(6) . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C34 H34 0.9500 . ?
C49 C50 1.376(7) . ?
C49 C48 1.397(6) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O5 Zn1 O1 105.10(13) . . ?
O5 Zn1 N1 118.21(14) . . ?
O1 Zn1 N1 104.52(14) . . ?
O5 Zn1 N5 103.29(14) . . ?
O1 Zn1 N5 121.41(14) . . ?
N1 Zn1 N5 105.29(14) . . ?
O3 Zn2 O8 98.25(14) . 1_554 ?
O3 Zn2 N4 120.08(14) . 2_545 ?
O8 Zn2 N4 106.37(14) 1_554 2_545 ?
O3 Zn2 N8 105.01(14) . 2 ?
O8 Zn2 N8 125.16(14) 1_554 2 ?
N4 Zn2 N8 103.45(14) 2_545 2 ?
O11 S2 O12 118.86(19) . . ?
O11 S2 C43 110.11(19) . . ?
O12 S2 C43 107.2(2) . . ?
O11 S2 C46 109.3(2) . . ?
O12 S2 C46 106.7(2) . . ?
C43 S2 C46 103.5(2) . . ?
O10 S1 O9 119.21(19) . . ?
O10 S1 C29 109.8(2) . . ?
O9 S1 C29 106.8(2) . . ?
O10 S1 C32 109.2(2) . . ?
O9 S1 C32 106.7(2) . . ?
C29 S1 C32 104.0(2) . . ?
C25 O1 Zn1 108.5(3) . . ?
C39 O5 Zn1 112.0(3) . . ?
C38 O3 Zn2 110.9(3) . . ?
C52 O8 Zn2 104.8(3) . 1_556 ?
C11 N4 C12 118.5(4) . . ?
C11 N4 Zn2 121.5(3) . 2 ?
C12 N4 Zn2 119.9(3) . 2 ?
C13 N5 C17 118.2(4) . . ?
C13 N5 Zn1 120.8(3) . . ?
C17 N5 Zn1 120.8(3) . . ?
C24 N8 C23 118.7(4) . . ?
C24 N8 Zn2 120.5(3) . 2_545 ?
C23 N8 Zn2 120.5(3) . 2_545 ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Zn1 122.0(3) . . ?
C5 N1 Zn1 120.5(3) . . ?
C19 N7 N6 112.1(4) . . ?
C6 N2 N3 110.1(4) . . ?
C7 N3 N2 111.1(4) . . ?
C18 N6 N7 110.2(4) . . ?
N4 C12 C8 122.7(4) . . ?
N4 C12 H12 118.6 . . ?
C8 C12 H12 118.6 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C6 124.0(4) . . ?
C5 C4 C6 117.5(4) . . ?
C24 C20 C21 118.6(4) . . ?
C24 C20 C19 118.4(4) . . ?
C21 C20 C19 123.0(4) . . ?
C12 C8 C9 118.0(4) . . ?
C12 C8 C7 118.2(4) . . ?
C9 C8 C7 123.9(4) . . ?
N8 C24 C20 122.4(4) . . ?
N8 C24 H24 118.8 . . ?
C20 C24 H24 118.8 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O6 C39 O5 124.4(4) . . ?
O6 C39 C40 119.9(4) . . ?
O5 C39 C40 115.6(4) . . ?
N5 C17 C16 123.0(4) . . ?
N5 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C42 C43 C44 121.9(4) . . ?
C42 C43 S2 120.5(3) . . ?
C44 C43 S2 117.5(3) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 S1 118.0(3) . . ?
C28 C29 S1 121.5(3) . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C15 C16 C17 117.9(4) . . ?
C15 C16 C18 123.9(4) . . ?
C17 C16 C18 118.1(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C7 C8 120.8(4) . . ?
N3 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
O2 C25 O1 123.9(4) . . ?
O2 C25 C26 119.6(4) . . ?
O1 C25 C26 116.5(4) . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C41 C40 C45 120.1(4) . . ?
C41 C40 C39 122.0(4) . . ?
C45 C40 C39 117.9(4) . . ?
N7 C19 C20 121.4(4) . . ?
N7 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C33 C32 C37 120.8(4) . . ?
C33 C32 S1 120.6(3) . . ?
C37 C32 S1 118.6(3) . . ?
C27 C26 C31 119.7(4) . . ?
C27 C26 C25 122.3(4) . . ?
C31 C26 C25 118.0(4) . . ?
N2 C6 C4 121.6(4) . . ?
N2 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
O4 C38 O3 125.2(4) . . ?
O4 C38 C35 118.4(4) . . ?
O3 C38 C35 116.3(4) . . ?
C47 C46 C51 120.9(4) . . ?
C47 C46 S2 121.6(3) . . ?
C51 C46 S2 117.4(3) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C45 C44 C43 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C41 C42 C43 118.7(4) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
N6 C18 C16 121.6(4) . . ?
N6 C18 H18 119.2 . . ?
C16 C18 H18 119.2 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 C38 119.0(4) . . ?
C34 C35 C38 121.4(4) . . ?
N4 C11 C10 122.0(4) . . ?
N4 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C50 C51 C46 118.5(4) . . ?
C50 C51 H51 120.8 . . ?
C46 C51 H51 120.8 . . ?
C36 C37 C32 119.5(4) . . ?
C36 C37 H37 120.3 . . ?
C32 C37 H37 120.3 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C37 C36 C35 121.3(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N5 C13 C14 122.6(4) . . ?
N5 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
N8 C23 C22 122.0(4) . . ?
N8 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
O7 C52 O8 123.3(4) . . ?
O7 C52 C49 120.0(5) . . ?
O8 C52 C49 116.6(4) . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C50 C49 C48 119.2(4) . . ?
C50 C49 C52 118.3(4) . . ?
C48 C49 C52 122.5(4) . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C49 C50 C51 121.8(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
 
_refine_diff_density_max    1.005
_refine_diff_density_min   -0.925
_refine_diff_density_rms    0.130


# SQUEEZE RESULTS (APPEND TO CIF)
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
         1    -0.020     0.806     0.245     318.0      80.0
         2     0.014     0.306     0.255     317.9      80.2
         3    -0.020     0.694     0.745     318.0      81.1
         4     0.013     0.194     0.755     318.0      81.1
_platon_squeeze_details
; ?
;
