# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_phdis
_database_code_depnum_ccdc_archive 'CCDC 1447852'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H36 S4'
_chemical_formula_sum            'C60 H36 S4'
_chemical_formula_weight         885.13

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   9.6722(6)
_cell_length_b                   26.7274(15)
_cell_length_c                   11.2684(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8817(12)
_cell_angle_gamma                90.00
_cell_volume                     2787.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    13916
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37990
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4877
_reflns_number_gt                2677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1168P)²+0.1032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4877
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2263
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3531(5) 0.45661(14) 0.5715(3) 0.0771(12) Uani 1 1 d . . .
C2 C 0.3149(5) 0.42828(13) 0.6569(3) 0.0720(11) Uani 1 1 d . . .
H1 H 0.3041 0.4439 0.7294 0.086 Uiso 1 1 calc R . .
C3 C 0.2905(4) 0.37549(13) 0.6408(3) 0.0646(10) Uani 1 1 d . . .
C4 C 0.2532(4) 0.34641(13) 0.7276(3) 0.0605(10) Uani 1 1 d . . .
H2 H 0.2412 0.3620 0.7998 0.073 Uiso 1 1 calc R . .
C5 C 0.2323(4) 0.29430(13) 0.7128(3) 0.0555(9) Uani 1 1 d . . .
C6 C 0.1939(4) 0.26389(14) 0.8016(3) 0.0593(9) Uani 1 1 d . . .
C7 C 0.1782(4) 0.21222(13) 0.7835(3) 0.0592(9) Uani 1 1 d . . .
C8 C 0.1394(4) 0.18060(15) 0.8719(3) 0.0715(11) Uani 1 1 d . . .
H3 H 0.1184 0.1951 0.9416 0.086 Uiso 1 1 calc R . .
C9 C 0.1326(5) 0.13026(16) 0.8570(4) 0.0874(13) Uani 1 1 d . . .
H4 H 0.1089 0.1099 0.9173 0.105 Uiso 1 1 calc R . .
C34 C 0.1599(5) 0.10794(16) 0.7542(4) 0.0819(12) Uani 1 1 d . . .
H5 H 0.1570 0.0725 0.7468 0.098 Uiso 1 1 calc R . .
C11 C 0.1905(4) 0.13573(14) 0.6647(3) 0.0690(10) Uani 1 1 d . . .
H6 H 0.2047 0.1197 0.5939 0.083 Uiso 1 1 calc R . .
C12 C 0.2018(4) 0.18929(13) 0.6759(3) 0.0604(9) Uani 1 1 d . . .
C13 C 0.2363(4) 0.21854(13) 0.5859(3) 0.0569(9) Uani 1 1 d . A .
C14 C 0.2527(4) 0.27106(13) 0.6036(3) 0.0589(9) Uani 1 1 d . . .
C15 C 0.2907(4) 0.30136(13) 0.5159(3) 0.0661(10) Uani 1 1 d . . .
H7 H 0.3041 0.2863 0.4436 0.079 Uiso 1 1 calc R . .
C16 C 0.3092(4) 0.35278(13) 0.5321(3) 0.0677(11) Uani 1 1 d . . .
C17 C 0.3492(5) 0.38315(14) 0.4446(3) 0.0808(13) Uani 1 1 d . . .
H8 H 0.3613 0.3680 0.3720 0.097 Uiso 1 1 calc R . .
C18 C 0.3708(5) 0.43323(14) 0.4608(3) 0.0811(13) Uani 1 1 d . . .
C19 C 0.1735(4) 0.28726(14) 0.9159(3) 0.0606(10) Uani 1 1 d . . .
C20 C 0.2734(5) 0.27954(16) 1.0298(4) 0.0839(13) Uani 1 1 d . . .
H9 H 0.3573 0.2601 1.0353 0.101 Uiso 1 1 calc R . .
C21 C 0.2521(6) 0.3000(2) 1.1364(4) 0.0973(15) Uani 1 1 d . . .
H10 H 0.3217 0.2943 1.2142 0.117 Uiso 1 1 calc R . .
C22 C 0.1345(6) 0.3277(2) 1.1310(5) 0.1028(17) Uani 1 1 d . . .
H11 H 0.1212 0.3414 1.2048 0.123 Uiso 1 1 calc R . .
C23 C 0.0338(6) 0.3363(2) 1.0190(5) 0.1112(18) Uani 1 1 d . . .
H12 H -0.0491 0.3561 1.0148 0.133 Uiso 1 1 calc R . .
C24 C 0.0537(5) 0.31580(19) 0.9115(4) 0.0878(14) Uani 1 1 d . . .
H13 H -0.0165 0.3216 0.8341 0.105 Uiso 1 1 calc R . .
C25 C 0.2552(5) 0.19572(13) 0.4720(3) 0.0608(10) Uani 1 1 d . . .
C26 C 0.3853(11) 0.1668(7) 0.4729(11) 0.064(3) Uani 0.62(3) 1 d P A 1
H14 H 0.4604 0.1627 0.5483 0.076 Uiso 0.62(3) 1 calc PR A 1
C27 C 0.3985(16) 0.1459(6) 0.3658(13) 0.083(3) Uani 0.62(3) 1 d P A 1
H15 H 0.4795 0.1256 0.3670 0.100 Uiso 0.62(3) 1 calc PR A 1
C35 C 0.381(3) 0.1943(16) 0.4560(18) 0.091(7) Uani 0.38(3) 1 d P A 2
H16 H 0.4606 0.2075 0.5187 0.109 Uiso 0.38(3) 1 calc PR A 2
C36 C 0.404(2) 0.1739(18) 0.349(2) 0.103(9) Uani 0.38(3) 1 d P A 2
H17 H 0.4991 0.1731 0.3409 0.124 Uiso 0.38(3) 1 calc PR A 2
C28 C 0.2902(6) 0.1550(2) 0.2542(4) 0.0952(15) Uani 1 1 d . . .
H18 H 0.3070 0.1470 0.1774 0.114 Uiso 0.62(3) 1 calc PR A 1
H19 H 0.3009 0.1308 0.1956 0.114 Uiso 0.38(3) 1 calc PR A 2
C29 C 0.1651(6) 0.17449(17) 0.2554(4) 0.0877(14) Uani 1 1 d . A .
H20 H 0.0867 0.1746 0.1814 0.105 Uiso 1 1 calc R . .
C30 C 0.1462(5) 0.19500(16) 0.3637(4) 0.0803(12) Uani 1 1 d . A .
H21 H 0.0551 0.2088 0.3617 0.096 Uiso 1 1 calc R . .
S1 S 0.37166(16) 0.52219(4) 0.59652(11) 0.0963(5) Uani 1 1 d . . .
S2 S 0.40779(16) 0.46705(4) 0.33957(9) 0.0952(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.357(5) . ?
C1 C18 1.449(5) . ?
C1 S1 1.776(4) . ?
C2 C3 1.433(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.377(5) . ?
C3 C16 1.425(5) . ?
C4 C5 1.410(5) . ?
C4 H2 0.9500 . ?
C5 C6 1.419(5) . ?
C5 C14 1.443(4) . ?
C6 C7 1.398(5) . ?
C6 C19 1.495(5) . ?
C7 C12 1.435(5) . ?
C7 C8 1.437(5) . ?
C8 C9 1.355(5) . ?
C8 H3 0.9500 . ?
C9 C34 1.395(6) . ?
C9 H4 0.9500 . ?
C34 C11 1.352(5) . ?
C34 H5 0.9500 . ?
C11 C12 1.438(5) . ?
C11 H6 0.9500 . ?
C12 C13 1.395(5) . ?
C13 C14 1.420(5) . ?
C13 C25 1.480(5) . ?
C14 C15 1.407(5) . ?
C15 C16 1.391(5) . ?
C15 H7 0.9500 . ?
C16 C17 1.415(5) . ?
C17 C18 1.359(5) . ?
C17 H8 0.9500 . ?
C18 S2 1.759(4) . ?
C19 C24 1.377(6) . ?
C19 C20 1.380(5) . ?
C20 C21 1.388(6) . ?
C20 H9 0.9500 . ?
C21 C22 1.345(7) . ?
C21 H10 0.9500 . ?
C22 C23 1.371(7) . ?
C22 H11 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H12 0.9500 . ?
C24 H13 0.9500 . ?
C25 C35 1.28(2) . ?
C25 C30 1.362(5) . ?
C25 C26 1.474(13) . ?
C26 C27 1.370(15) . ?
C26 H14 0.9500 . ?
C27 C28 1.404(16) . ?
C27 H15 0.9500 . ?
C35 C36 1.40(3) . ?
C35 H16 0.9500 . ?
C36 C28 1.39(3) . ?
C36 H17 0.9500 . ?
C28 C29 1.322(6) . ?
C28 H18 0.9500 . ?
C28 H19 0.9500 . ?
C29 C30 1.397(5) . ?
C29 H20 0.9500 . ?
C30 H21 0.9500 . ?
S1 S2 2.064(2) 3_666 ?
S2 S1 2.064(2) 3_666 ?

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
C2 C1 C18 119.6(3) . . ?
C2 C1 S1 118.3(3) . . ?
C18 C1 S1 122.1(3) . . ?
C1 C2 C3 121.9(3) . . ?
C1 C2 H1 119.0 . . ?
C3 C2 H1 119.0 . . ?
C4 C3 C16 119.7(3) . . ?
C4 C3 C2 122.3(3) . . ?
C16 C3 C2 118.1(3) . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 H2 118.9 . . ?
C5 C4 H2 118.9 . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 C14 118.4(3) . . ?
C6 C5 C14 118.9(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 C19 120.2(3) . . ?
C5 C6 C19 119.7(3) . . ?
C6 C7 C12 120.5(3) . . ?
C6 C7 C8 121.3(3) . . ?
C12 C7 C8 118.2(3) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H3 119.6 . . ?
C7 C8 H3 119.6 . . ?
C8 C9 C34 120.9(4) . . ?
C8 C9 H4 119.5 . . ?
C34 C9 H4 119.5 . . ?
C11 C34 C9 121.3(4) . . ?
C11 C34 H5 119.4 . . ?
C9 C34 H5 119.4 . . ?
C34 C11 C12 120.6(4) . . ?
C34 C11 H6 119.7 . . ?
C12 C11 H6 119.7 . . ?
C13 C12 C7 120.3(3) . . ?
C13 C12 C11 121.5(3) . . ?
C7 C12 C11 118.2(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C25 121.0(3) . . ?
C14 C13 C25 119.5(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 C5 118.7(3) . . ?
C13 C14 C5 120.5(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H7 119.1 . . ?
C14 C15 H7 119.1 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 C3 119.4(3) . . ?
C17 C16 C3 118.9(3) . . ?
C18 C17 C16 122.3(4) . . ?
C18 C17 H8 118.9 . . ?
C16 C17 H8 118.9 . . ?
C17 C18 C1 119.2(3) . . ?
C17 C18 S2 117.4(3) . . ?
C1 C18 S2 123.2(3) . . ?
C24 C19 C20 118.1(4) . . ?
C24 C19 C6 121.4(3) . . ?
C20 C19 C6 120.5(4) . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H9 119.8 . . ?
C21 C20 H9 119.8 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H10 119.5 . . ?
C20 C21 H10 119.5 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H11 120.1 . . ?
C23 C22 H11 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H12 120.2 . . ?
C24 C23 H12 120.2 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H13 119.5 . . ?
C23 C24 H13 119.5 . . ?
C35 C25 C30 113.1(9) . . ?
C35 C25 C26 30.9(14) . . ?
C30 C25 C26 115.9(5) . . ?
C35 C25 C13 119.8(10) . . ?
C30 C25 C13 121.6(4) . . ?
C26 C25 C13 122.0(5) . . ?
C27 C26 C25 120.4(10) . . ?
C27 C26 H14 119.8 . . ?
C25 C26 H14 119.8 . . ?
C26 C27 C28 118.8(11) . . ?
C26 C27 H15 120.6 . . ?
C28 C27 H15 120.6 . . ?
C25 C35 C36 122.0(17) . . ?
C25 C35 H16 119.0 . . ?
C36 C35 H16 119.0 . . ?
C28 C36 C35 121.0(18) . . ?
C28 C36 H17 119.5 . . ?
C35 C36 H17 119.5 . . ?
C29 C28 C36 111.8(12) . . ?
C29 C28 C27 120.4(7) . . ?
C36 C28 C27 32.4(14) . . ?
C29 C28 H18 119.8 . . ?
C36 C28 H18 118.4 . . ?
C27 C28 H18 119.8 . . ?
C29 C28 H19 124.1 . . ?
C36 C28 H19 124.1 . . ?
C27 C28 H19 107.5 . . ?
H18 C28 H19 29.9 . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H20 119.5 . . ?
C30 C29 H20 119.5 . . ?
C25 C30 C29 121.7(4) . . ?
C25 C30 H21 119.2 . . ?
C29 C30 H21 119.2 . . ?
C1 S1 S2 103.85(16) . 3_666 ?
C18 S2 S1 102.91(16) . 3_666 ?

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
C18 C1 C2 C3 -0.3(6) . . . . ?
S1 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C3 C16 0.8(6) . . . . ?
C16 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C3 C4 C5 C14 0.8(5) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C14 C5 C6 C7 0.8(5) . . . . ?
C4 C5 C6 C19 0.3(5) . . . . ?
C14 C5 C6 C19 179.5(3) . . . . ?
C5 C6 C7 C12 0.5(5) . . . . ?
C19 C6 C7 C12 -178.1(3) . . . . ?
C5 C6 C7 C8 180.0(3) . . . . ?
C19 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C9 -176.2(4) . . . . ?
C12 C7 C8 C9 3.3(6) . . . . ?
C7 C8 C9 C34 -1.4(7) . . . . ?
C8 C9 C34 C11 -1.6(7) . . . . ?
C9 C34 C11 C12 2.7(6) . . . . ?
C6 C7 C12 C13 -2.1(5) . . . . ?
C8 C7 C12 C13 178.5(3) . . . . ?
C6 C7 C12 C11 177.3(3) . . . . ?
C8 C7 C12 C11 -2.2(5) . . . . ?
C34 C11 C12 C13 178.6(4) . . . . ?
C34 C11 C12 C7 -0.7(5) . . . . ?
C7 C12 C13 C14 2.1(5) . . . . ?
C11 C12 C13 C14 -177.1(3) . . . . ?
C7 C12 C13 C25 -177.5(4) . . . . ?
C11 C12 C13 C25 3.2(5) . . . . ?
C12 C13 C14 C15 178.5(3) . . . . ?
C25 C13 C14 C15 -1.8(5) . . . . ?
C12 C13 C14 C5 -0.8(5) . . . . ?
C25 C13 C14 C5 178.9(3) . . . . ?
C4 C5 C14 C15 -0.8(5) . . . . ?
C6 C5 C14 C15 180.0(3) . . . . ?
C4 C5 C14 C13 178.5(3) . . . . ?
C6 C5 C14 C13 -0.7(5) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
C5 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 179.2(4) . . . . ?
C14 C15 C16 C3 0.5(6) . . . . ?
C4 C3 C16 C15 -0.6(6) . . . . ?
C2 C3 C16 C15 178.0(4) . . . . ?
C4 C3 C16 C17 -179.3(4) . . . . ?
C2 C3 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 -178.5(4) . . . . ?
C3 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C1 0.3(7) . . . . ?
C16 C17 C18 S2 -175.7(3) . . . . ?
C2 C1 C18 C17 -0.2(6) . . . . ?
S1 C1 C18 C17 -177.2(4) . . . . ?
C2 C1 C18 S2 175.5(4) . . . . ?
S1 C1 C18 S2 -1.5(6) . . . . ?
C7 C6 C19 C24 -107.8(4) . . . . ?
C5 C6 C19 C24 73.5(5) . . . . ?
C7 C6 C19 C20 70.4(5) . . . . ?
C5 C6 C19 C20 -108.2(4) . . . . ?
C24 C19 C20 C21 0.3(6) . . . . ?
C6 C19 C20 C21 -178.0(4) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
C6 C19 C24 C23 178.3(4) . . . . ?
C22 C23 C24 C19 -0.3(8) . . . . ?
C12 C13 C25 C35 -111(2) . . . . ?
C14 C13 C25 C35 69(2) . . . . ?
C12 C13 C25 C30 96.8(5) . . . . ?
C14 C13 C25 C30 -82.8(5) . . . . ?
C12 C13 C25 C26 -75.0(9) . . . . ?
C14 C13 C25 C26 105.4(9) . . . . ?
C35 C25 C26 C27 -85(2) . . . . ?
C30 C25 C26 C27 7.2(13) . . . . ?
C13 C25 C26 C27 179.5(7) . . . . ?
C25 C26 C27 C28 3.7(13) . . . . ?
C30 C25 C35 C36 -24(3) . . . . ?
C26 C25 C35 C36 78(3) . . . . ?
C13 C25 C35 C36 -178.8(14) . . . . ?
C25 C35 C36 C28 1(3) . . . . ?
C35 C36 C28 C29 23(3) . . . . ?
C35 C36 C28 C27 -89(3) . . . . ?
C26 C27 C28 C29 -13.5(14) . . . . ?
C26 C27 C28 C36 70(2) . . . . ?
C36 C28 C29 C30 -23(2) . . . . ?
C27 C28 C29 C30 11.9(12) . . . . ?
C35 C25 C30 C29 25(2) . . . . ?
C26 C25 C30 C29 -9.2(10) . . . . ?
C13 C25 C30 C29 178.5(4) . . . . ?
C28 C29 C30 C25 0.0(7) . . . . ?
C2 C1 S1 S2 102.4(3) . . . 3_666 ?
C18 C1 S1 S2 -80.6(4) . . . 3_666 ?
C17 C18 S2 S1 -102.3(4) . . . 3_666 ?
C1 C18 S2 S1 81.9(4) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.053
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.043 0.000 -0.008 397 54 ' '
2 0.053 0.500 0.810 397 54 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_trl125zn1
_audit_block_doi                 10.5517/cc1kllyp
_database_code_depnum_ccdc_archive 'CCDC 1447853'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 B Cl2 N5 O2 Zn'
_chemical_formula_weight         970.07

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.4405(7)
_cell_length_b                   9.4399(5)
_cell_length_c                   40.733(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.8010(10)
_cell_angle_gamma                90
_cell_volume                     4773.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.20

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52959
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.002
_diffrn_reflns_theta_max         25.736
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13155
_reflns_number_gt                10169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ORTEP3V2

_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)+(0.1000P)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         13155
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_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 0.25729(2) -0.08054(2) 0.61587(2) 0.01427(7) Uani 1 1 d . . . . .
Cl1 Cl 0.10837(3) 0.63790(5) 0.49995(2) 0.02330(11) Uani 1 1 d . . . . .
Cl2 Cl 0.47880(4) 0.46682(6) 0.56538(2) 0.03610(14) Uani 1 1 d . . . . .
N1 N 0.17032(11) -0.27053(16) 0.61101(4) 0.0168(3) Uani 1 1 d . . . . .
O1 O 0.16648(10) 0.00897(13) 0.58013(3) 0.0208(3) Uani 1 1 d . . . . .
O2 O 0.25295(11) 0.21546(14) 0.58521(3) 0.0272(3) Uani 1 1 d . . . . .
N5 N 0.25213(12) 0.42692(15) 0.53573(4) 0.0183(3) Uani 1 1 d . . . . .
H5 H 0.2401 0.3998 0.5553 0.022 Uiso 1 1 calc R U . . .
B1 B 0.72972(15) 0.4020(2) 0.67640(5) 0.0146(4) Uani 1 1 d . . . . .
C39 C 0.75320(14) 0.57495(18) 0.67766(5) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.09972(14) 0.1677(2) 0.68840(5) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.0418 0.2300 0.6884 0.025 Uiso 1 1 calc R U . . .
C8 C 0.26928(13) -0.01702(18) 0.68660(4) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.09779(14) -0.29824(19) 0.58573(5) 0.0197(4) Uani 1 1 d . . . . .
H1 H 0.0897 -0.2334 0.5686 0.024 Uiso 1 1 calc R U . . .
C5 C 0.18281(14) -0.36563(19) 0.63568(5) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.24077(15) 0.0344(2) 0.71667(5) 0.0204(4) Uani 1 1 d . . . . .
H9 H 0.2788 0.0066 0.7360 0.024 Uiso 1 1 calc R U . . .
C2 C 0.03510(15) -0.4190(2) 0.58434(5) 0.0229(4) Uani 1 1 d . . . . .
H2 H -0.0153 -0.4343 0.5668 0.027 Uiso 1 1 calc R U . . .
C7 C 0.36206(14) -0.1185(2) 0.68351(5) 0.0189(4) Uani 1 1 d . . . . .
H7A H 0.4268 -0.0661 0.6793 0.023 Uiso 1 1 calc R U . . .
H7B H 0.3754 -0.1706 0.7039 0.023 Uiso 1 1 calc R U . . .
C4 C 0.12351(16) -0.4904(2) 0.63527(5) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.1343 -0.5556 0.6523 0.028 Uiso 1 1 calc R U . . .
C6 C 0.25750(15) -0.32557(19) 0.66482(5) 0.0207(4) Uani 1 1 d . . . . .
H6A H 0.2154 -0.2898 0.6822 0.025 Uiso 1 1 calc R U . . .
H6B H 0.2957 -0.4093 0.6730 0.025 Uiso 1 1 calc R U . . .
C12 C 0.13279(14) 0.11290(19) 0.65940(5) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.0962 0.1399 0.6398 0.022 Uiso 1 1 calc R U . . .
C13 C 0.43105(14) -0.2779(2) 0.64207(5) 0.0215(4) Uani 1 1 d . . . . .
H13A H 0.4098 -0.3567 0.6278 0.026 Uiso 1 1 calc R U . . .
H13B H 0.4810 -0.3130 0.6595 0.026 Uiso 1 1 calc R U . . .
C14 C 0.48498(15) -0.1656(2) 0.62262(5) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.04872(16) -0.5173(2) 0.60962(5) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.0080 -0.5999 0.6092 0.031 Uiso 1 1 calc R U . . .
C10 C 0.15502(15) 0.1276(2) 0.71762(5) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.1347 0.1628 0.7376 0.028 Uiso 1 1 calc R U . . .
C17 C 0.57387(17) 0.0447(2) 0.58706(6) 0.0326(5) Uani 1 1 d . . . . .
H17 H 0.6026 0.1167 0.5748 0.039 Uiso 1 1 calc R U . . .
C16 C 0.64047(16) -0.0536(2) 0.60328(6) 0.0319(5) Uani 1 1 d . . . . .
H16 H 0.7148 -0.0478 0.6022 0.038 Uiso 1 1 calc R U . . .
C18 C 0.46321(16) 0.0340(2) 0.58943(5) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.4183 0.1000 0.5785 0.030 Uiso 1 1 calc R U . . .
C15 C 0.59602(15) -0.1602(2) 0.62113(5) 0.0269(4) Uani 1 1 d . . . . .
H15 H 0.6398 -0.2276 0.6320 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29867(14) 0.55937(18) 0.53115(4) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.10327(13) 0.19862(19) 0.54544(4) 0.0171(3) Uani 1 1 d . . . . .
H19A H 0.0429 0.1341 0.5418 0.021 Uiso 1 1 calc R U . . .
H19B H 0.0753 0.2881 0.5529 0.021 Uiso 1 1 calc R U . . .
C27 C 0.40309(15) 0.5943(2) 0.54341(5) 0.0215(4) Uani 1 1 d . . . . .
C31 C 0.24139(14) 0.66809(19) 0.51414(4) 0.0177(3) Uani 1 1 d . . . . .
C25 C 0.22457(14) 0.33708(18) 0.50899(4) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.12603(14) 0.1365(2) 0.48617(5) 0.0200(4) Uani 1 1 d . . . . .
H21 H 0.0806 0.0596 0.4887 0.024 Uiso 1 1 calc R U . . .
C22 C 0.16442(17) 0.1622(2) 0.45542(5) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.1439 0.1043 0.4376 0.030 Uiso 1 1 calc R U . . .
C24 C 0.26446(15) 0.3605(2) 0.47827(5) 0.0209(4) Uani 1 1 d . . . . .
H24 H 0.3125 0.4344 0.4756 0.025 Uiso 1 1 calc R U . . .
C30 C 0.28587(17) 0.8003(2) 0.50876(5) 0.0248(4) Uani 1 1 d . . . . .
H30 H 0.2462 0.8694 0.4971 0.030 Uiso 1 1 calc R U . . .
C20 C 0.15364(13) 0.22234(18) 0.51318(4) 0.0148(3) Uani 1 1 d . . . . .
C29 C 0.39033(18) 0.8276(2) 0.52104(5) 0.0302(5) Uani 1 1 d . . . . .
H29 H 0.4212 0.9155 0.5174 0.036 Uiso 1 1 calc R U . . .
C23 C 0.23357(16) 0.2752(2) 0.45161(5) 0.0244(4) Uani 1 1 d . . . . .
H23 H 0.2593 0.2937 0.4311 0.029 Uiso 1 1 calc R U . . .
C28 C 0.44884(16) 0.7260(2) 0.53862(5) 0.0280(4) Uani 1 1 d . . . . .
H28 H 0.5184 0.7455 0.5472 0.034 Uiso 1 1 calc R U . . .
C32 C 0.18127(14) 0.13821(19) 0.57236(4) 0.0172(3) Uani 1 1 d . . . . .
C48 C 0.84060(14) 0.2189(2) 0.58260(5) 0.0191(4) Uani 1 1 d . . . . .
H48 H 0.8621 0.1804 0.5631 0.023 Uiso 1 1 calc R U . . .
C46 C 0.83782(13) 0.21473(18) 0.64165(4) 0.0164(3) Uani 1 1 d . . . . .
H46 H 0.8597 0.1714 0.6615 0.020 Uiso 1 1 calc R U . . .
C33 C 0.59950(13) 0.37082(19) 0.67800(4) 0.0160(3) Uani 1 1 d . . . . .
C45 C 0.77318(13) 0.33582(18) 0.64243(4) 0.0152(3) Uani 1 1 d . . . . .
C50 C 0.74552(14) 0.3971(2) 0.61145(5) 0.0195(4) Uani 1 1 d . . . . .
H50 H 0.7040 0.4791 0.6105 0.023 Uiso 1 1 calc R U . . .
C44 C 0.83847(15) 0.6355(2) 0.66166(5) 0.0244(4) Uani 1 1 d . . . . .
H44 H 0.8770 0.5785 0.6480 0.029 Uiso 1 1 calc R U . . .
C52 C 0.89294(14) 0.3895(2) 0.72230(5) 0.0200(4) Uani 1 1 d . . . . .
H52 H 0.9195 0.4707 0.7128 0.024 Uiso 1 1 calc R U . . .
C49 C 0.77778(15) 0.3401(2) 0.58218(5) 0.0205(4) Uani 1 1 d . . . . .
H49 H 0.7571 0.3835 0.5623 0.025 Uiso 1 1 calc R U . . .
C51 C 0.79679(13) 0.33096(18) 0.70861(4) 0.0160(3) Uani 1 1 d . . . . .
C47 C 0.87113(14) 0.15566(19) 0.61252(5) 0.0187(4) Uani 1 1 d . . . . .
H47 H 0.9135 0.0744 0.6132 0.022 Uiso 1 1 calc R U . . .
C56 C 0.76349(15) 0.2058(2) 0.72365(5) 0.0212(4) Uani 1 1 d . . . . .
H56 H 0.7008 0.1616 0.7152 0.025 Uiso 1 1 calc R U . . .
C37 C 0.42022(15) 0.3105(2) 0.65251(5) 0.0239(4) Uani 1 1 d . . . . .
H37 H 0.3780 0.2859 0.6337 0.029 Uiso 1 1 calc R U . . .
C36 C 0.37375(14) 0.3249(2) 0.68216(5) 0.0247(4) Uani 1 1 d . . . . .
H36 H 0.3002 0.3108 0.6835 0.030 Uiso 1 1 calc R U . . .
C35 C 0.43817(16) 0.3607(2) 0.70991(5) 0.0284(4) Uani 1 1 d . . . . .
H35 H 0.4079 0.3703 0.7301 0.034 Uiso 1 1 calc R U . . .
C55 C 0.82051(18) 0.1455(2) 0.75062(5) 0.0274(4) Uani 1 1 d . . . . .
H55 H 0.7959 0.0625 0.7598 0.033 Uiso 1 1 calc R U . . .
C38 C 0.53103(14) 0.33304(19) 0.65074(5) 0.0197(4) Uani 1 1 d . . . . .
H38 H 0.5605 0.3224 0.6305 0.024 Uiso 1 1 calc R U . . .
C42 C 0.8122(2) 0.8651(2) 0.68561(6) 0.0355(5) Uani 1 1 d . . . . .
H42 H 0.8321 0.9594 0.6886 0.043 Uiso 1 1 calc R U . . .
C34 C 0.54796(15) 0.3823(2) 0.70772(5) 0.0248(4) Uani 1 1 d . . . . .
H34 H 0.5895 0.4055 0.7268 0.030 Uiso 1 1 calc R U . . .
C54 C 0.91463(16) 0.2096(2) 0.76387(5) 0.0271(4) Uani 1 1 d . . . . .
H54 H 0.9526 0.1705 0.7821 0.033 Uiso 1 1 calc R U . . .
C53 C 0.95067(15) 0.3318(2) 0.74957(5) 0.0251(4) Uani 1 1 d . . . . .
H53 H 1.0134 0.3755 0.7581 0.030 Uiso 1 1 calc R U . . .
C40 C 0.69753(17) 0.6678(2) 0.69741(5) 0.0235(4) Uani 1 1 d . . . . .
H40 H 0.6394 0.6335 0.7082 0.028 Uiso 1 1 calc R U . . .
C43 C 0.86791(17) 0.7774(2) 0.66537(6) 0.0305(5) Uani 1 1 d . . . . .
H43 H 0.9249 0.8132 0.6543 0.037 Uiso 1 1 calc R U . . .
C41 C 0.7265(2) 0.8097(2) 0.70132(5) 0.0320(5) Uani 1 1 d . . . . .
H41 H 0.6877 0.8679 0.7147 0.038 Uiso 1 1 calc R U . . .
N2 N 0.21571(11) 0.02208(15) 0.65824(4) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.33564(11) -0.21769(16) 0.65635(4) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.41907(12) -0.06903(16) 0.60709(4) 0.0188(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9724(13) . ?
Zn1 N3 2.0703(15) . ?
Zn1 N2 2.0745(15) . ?
Zn1 N1 2.0972(15) . ?
Zn1 N4 2.2654(15) . ?
Cl1 C31 1.7399(18) . ?
Cl2 C27 1.7390(19) . ?
N1 C1 1.349(2) . ?
N1 C5 1.349(2) . ?
O1 C32 1.277(2) . ?
O2 C32 1.241(2) . ?
N5 C26 1.396(2) . ?
N5 C25 1.405(2) . ?
B1 C45 1.642(3) . ?
B1 C51 1.650(3) . ?
B1 C33 1.652(3) . ?
B1 C39 1.658(3) . ?
C39 C44 1.403(3) . ?
C39 C40 1.403(3) . ?
C11 C12 1.377(3) . ?
C11 C10 1.387(3) . ?
C8 N2 1.346(2) . ?
C8 C9 1.385(3) . ?
C8 C7 1.512(2) . ?
C1 C2 1.380(3) . ?
C5 C4 1.389(3) . ?
C5 C6 1.506(3) . ?
C9 C10 1.385(3) . ?
C2 C3 1.388(3) . ?
C7 N4 1.470(2) . ?
C4 C3 1.376(3) . ?
C6 N4 1.465(2) . ?
C12 N2 1.345(2) . ?
C13 N4 1.470(2) . ?
C13 C14 1.508(3) . ?
C14 N3 1.354(2) . ?
C14 C15 1.388(3) . ?
C17 C16 1.382(3) . ?
C17 C18 1.390(3) . ?
C16 C15 1.379(3) . ?
C18 N3 1.348(2) . ?
C26 C27 1.400(2) . ?
C26 C31 1.406(2) . ?
C19 C20 1.510(2) . ?
C19 C32 1.526(2) . ?
C27 C28 1.387(3) . ?
C31 C30 1.388(3) . ?
C25 C24 1.394(3) . ?
C25 C20 1.415(2) . ?
C21 C22 1.391(3) . ?
C21 C20 1.391(3) . ?
C22 C23 1.385(3) . ?
C24 C23 1.386(3) . ?
C30 C29 1.385(3) . ?
C29 C28 1.376(3) . ?
C48 C49 1.385(3) . ?
C48 C47 1.388(3) . ?
C46 C47 1.398(2) . ?
C46 C45 1.399(2) . ?
C33 C38 1.400(2) . ?
C33 C34 1.411(3) . ?
C45 C50 1.410(2) . ?
C50 C49 1.391(3) . ?
C44 C43 1.394(3) . ?
C52 C53 1.393(3) . ?
C52 C51 1.400(2) . ?
C51 C56 1.406(3) . ?
C56 C55 1.390(3) . ?
C37 C36 1.380(3) . ?
C37 C38 1.401(3) . ?
C36 C35 1.383(3) . ?
C35 C34 1.390(3) . ?
C55 C54 1.394(3) . ?
C42 C41 1.382(3) . ?
C42 C43 1.386(3) . ?
C54 C53 1.381(3) . ?
C40 C41 1.393(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
O1 Zn1 N3 111.46(6) . . ?
O1 Zn1 N2 104.58(6) . . ?
N3 Zn1 N2 114.72(6) . . ?
O1 Zn1 N1 91.72(6) . . ?
N3 Zn1 N1 122.00(6) . . ?
N2 Zn1 N1 108.81(6) . . ?
O1 Zn1 N4 168.42(6) . . ?
N3 Zn1 N4 77.25(6) . . ?
N2 Zn1 N4 77.31(6) . . ?
N1 Zn1 N4 76.96(6) . . ?
C1 N1 C5 118.55(16) . . ?
C1 N1 Zn1 123.55(12) . . ?
C5 N1 Zn1 117.75(12) . . ?
C32 O1 Zn1 120.50(12) . . ?
C26 N5 C25 121.27(15) . . ?
C45 B1 C51 109.74(14) . . ?
C45 B1 C33 110.11(14) . . ?
C51 B1 C33 109.97(14) . . ?
C45 B1 C39 109.49(14) . . ?
C51 B1 C39 107.27(14) . . ?
C33 B1 C39 110.21(14) . . ?
C44 C39 C40 115.39(17) . . ?
C44 C39 B1 121.57(16) . . ?
C40 C39 B1 122.69(17) . . ?
C12 C11 C10 118.27(17) . . ?
N2 C8 C9 121.41(16) . . ?
N2 C8 C7 116.07(15) . . ?
C9 C8 C7 122.51(16) . . ?
N1 C1 C2 122.61(18) . . ?
N1 C5 C4 121.35(17) . . ?
N1 C5 C6 117.03(15) . . ?
C4 C5 C6 121.46(17) . . ?
C10 C9 C8 119.35(17) . . ?
C1 C2 C3 118.73(18) . . ?
N4 C7 C8 109.43(14) . . ?
C3 C4 C5 119.83(18) . . ?
N4 C6 C5 111.93(15) . . ?
N2 C12 C11 122.91(17) . . ?
N4 C13 C14 109.55(15) . . ?
N3 C14 C15 121.92(19) . . ?
N3 C14 C13 116.24(16) . . ?
C15 C14 C13 121.83(18) . . ?
C4 C3 C2 118.90(18) . . ?
C9 C10 C11 119.25(18) . . ?
C16 C17 C18 118.9(2) . . ?
C15 C16 C17 119.56(18) . . ?
N3 C18 C17 122.0(2) . . ?
C16 C15 C14 119.0(2) . . ?
N5 C26 C27 123.14(16) . . ?
N5 C26 C31 121.25(16) . . ?
C27 C26 C31 115.60(16) . . ?
C20 C19 C32 113.58(14) . . ?
C28 C27 C26 122.74(18) . . ?
C28 C27 Cl2 118.66(15) . . ?
C26 C27 Cl2 118.60(14) . . ?
C30 C31 C26 122.67(17) . . ?
C30 C31 Cl1 118.36(14) . . ?
C26 C31 Cl1 118.96(14) . . ?
C24 C25 N5 121.15(16) . . ?
C24 C25 C20 119.46(17) . . ?
N5 C25 C20 119.38(16) . . ?
C22 C21 C20 121.93(17) . . ?
C23 C22 C21 119.23(18) . . ?
C23 C24 C25 120.97(18) . . ?
C29 C30 C31 118.99(18) . . ?
C21 C20 C25 118.28(16) . . ?
C21 C20 C19 120.47(16) . . ?
C25 C20 C19 121.13(16) . . ?
C28 C29 C30 120.62(18) . . ?
C22 C23 C24 120.10(18) . . ?
C29 C28 C27 119.36(18) . . ?
O2 C32 O1 124.63(17) . . ?
O2 C32 C19 119.25(16) . . ?
O1 C32 C19 116.11(16) . . ?
C49 C48 C47 119.18(17) . . ?
C47 C46 C45 123.25(17) . . ?
C38 C33 C34 114.38(16) . . ?
C38 C33 B1 124.11(16) . . ?
C34 C33 B1 121.51(16) . . ?
C46 C45 C50 114.91(16) . . ?
C46 C45 B1 123.51(15) . . ?
C50 C45 B1 121.57(15) . . ?
C49 C50 C45 122.77(17) . . ?
C43 C44 C39 122.84(19) . . ?
C53 C52 C51 123.03(18) . . ?
C48 C49 C50 120.24(17) . . ?
C52 C51 C56 115.28(17) . . ?
C52 C51 B1 122.00(16) . . ?
C56 C51 B1 122.70(15) . . ?
C48 C47 C46 119.64(17) . . ?
C55 C56 C51 122.62(18) . . ?
C36 C37 C38 120.05(18) . . ?
C37 C36 C35 119.05(17) . . ?
C36 C35 C34 120.15(19) . . ?
C56 C55 C54 120.00(19) . . ?
C33 C38 C37 123.14(18) . . ?
C41 C42 C43 118.75(19) . . ?
C35 C34 C33 123.23(18) . . ?
C53 C54 C55 119.14(18) . . ?
C54 C53 C52 119.91(19) . . ?
C41 C40 C39 122.2(2) . . ?
C42 C43 C44 120.0(2) . . ?
C42 C41 C40 120.8(2) . . ?
C12 N2 C8 118.81(16) . . ?
C12 N2 Zn1 124.14(12) . . ?
C8 N2 Zn1 116.70(11) . . ?
C6 N4 C7 112.60(15) . . ?
C6 N4 C13 112.96(14) . . ?
C7 N4 C13 113.45(14) . . ?
C6 N4 Zn1 107.97(10) . . ?
C7 N4 Zn1 104.35(11) . . ?
C13 N4 Zn1 104.65(11) . . ?
C18 N3 C14 118.65(16) . . ?
C18 N3 Zn1 124.40(13) . . ?
C14 N3 Zn1 116.70(12) . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

