# Electronic Supplementary Material (ESI) for ChemComm.
# 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_HI103
_database_code_depnum_ccdc_archive 'CCDC 1448892'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H31 N3'
_chemical_formula_sum            'C55 H31 N3'
_chemical_formula_weight         733.83
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C c m 21'
_space_group_name_Hall           'C 2c -2c'
_space_group_IT_number           36
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z+1/2'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.9705(6)
_cell_length_b                   34.3796(16)
_cell_length_c                   8.1479(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3913.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    7578
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      74.94
_cell_measurement_wavelength     1.54178

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1528
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.978

#----------------------------------------------------------------------------#
#                                SQUEEZE RESULTS                             #
#----------------------------------------------------------------------------#

# 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 0.000 -0.002 207 25 ' '
2 1.000 0.500 -0.006 207 25 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images, thin slices'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0399
_diffrn_reflns_av_uneti/neti     0.0367
_diffrn_reflns_number            11539
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.336
_diffrn_reflns_theta_max         75.057
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.940
_reflns_number_total             3300
_reflns_number_gt                3015
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0949P)²+0.9985P] 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         3300
_refine_ls_number_parameters     265
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.051



# End of res file ...............................................................

#
# .hkl SHELXL file: sqz.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.0910(3) 0.0000 0.2031(7) 0.0344(11) Uani 1 2 d S T P . .
H1 H -0.1563 0.0000 0.2357 0.041 Uiso 1 2 calc R U P . .
N2 N 0.0980(2) 0.0000 0.0996(5) 0.0231(8) Uani 1 2 d S T P . .
C3 C -0.0436(2) 0.03473(9) 0.1794(5) 0.0297(8) Uani 1 1 d . . . . .
H3 H -0.0747 0.0589 0.1987 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0510(2) 0.03348(9) 0.1264(4) 0.0235(7) Uani 1 1 d . . . . .
C5 C 0.1054(2) 0.06987(9) 0.0957(4) 0.0234(7) Uani 1 1 d . . . . .
N6 N 0.06323(17) 0.10310(8) 0.1365(4) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.1115(2) 0.13673(9) 0.1131(4) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.0673(2) 0.17112(10) 0.1763(5) 0.0322(8) Uani 1 1 d . . . . .
H8 H 0.0042 0.1700 0.2196 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1152(2) 0.20520(10) 0.1747(5) 0.0338(8) Uani 1 1 d . . . . .
H9 H 0.0865 0.2275 0.2230 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2084(2) 0.20869(10) 0.1019(5) 0.0317(8) Uani 1 1 d . . . . .
C11 C 0.2594(3) 0.24422(10) 0.1194(5) 0.0371(9) Uani 1 1 d . . . . .
H11 H 0.2283 0.2664 0.1640 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3522(3) 0.24648(10) 0.0725(5) 0.0378(9) Uani 1 1 d . . . . .
H12 H 0.3884 0.2690 0.0986 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3962(3) 0.21553(10) -0.0153(4) 0.0314(8) Uani 1 1 d . . . . .
C14 C 0.4963(3) 0.21675(10) -0.0528(5) 0.0373(9) Uani 1 1 d . . . . .
H14 H 0.5326 0.2391 -0.0241 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5392(2) 0.18701(11) -0.1273(5) 0.0343(9) Uani 1 1 d . . . . .
H15 H 0.6070 0.1859 -0.1319 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4837(2) 0.15686(10) -0.2000(5) 0.0289(7) Uani 1 1 d . . . . .
C17 C 0.5292(2) 0.12655(11) -0.2916(5) 0.0339(8) Uani 1 1 d . . . . .
H17 H 0.5971 0.1249 -0.2925 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4781(2) 0.10042(11) -0.3759(5) 0.0345(8) Uani 1 1 d . . . . .
H18 H 0.5094 0.0790 -0.4261 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3763(2) 0.10457(10) -0.3913(5) 0.0312(8) Uani 1 1 d . . . . .
C20 C 0.3230(3) 0.08120(12) -0.4997(5) 0.0385(9) Uani 1 1 d . . . . .
H20 H 0.3537 0.0603 -0.5551 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2277(3) 0.08796(13) -0.5268(5) 0.0429(10) Uani 1 1 d . . . . .
H21 H 0.1926 0.0716 -0.5990 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1821(2) 0.11889(11) -0.4483(5) 0.0351(9) Uani 1 1 d . . . . .
H22 H 0.1172 0.1246 -0.4727 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2309(2) 0.14112(10) -0.3357(5) 0.0289(8) Uani 1 1 d . . . . .
H23 H 0.1983 0.1614 -0.2797 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3288(2) 0.13429(9) -0.3017(5) 0.0268(7) Uani 1 1 d . . . . .
C25 C 0.3833(2) 0.15738(10) -0.1848(4) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.3413(2) 0.18278(10) -0.0636(4) 0.0270(7) Uani 1 1 d . . . . .
C27 C 0.2499(2) 0.17679(9) 0.0197(5) 0.0261(7) Uani 1 1 d . . . . .
C28 C 0.2040(2) 0.13913(9) 0.0401(4) 0.0234(7) Uani 1 1 d . . . . .
C29 C 0.2476(2) 0.10259(9) 0.0065(4) 0.0237(7) Uani 1 1 d . . . . .
H29 H 0.3110 0.1017 -0.0357 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1994(2) 0.06884(9) 0.0341(4) 0.0239(7) Uani 1 1 d . . . . .
H30 H 0.2292 0.0446 0.0119 0.029 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 C3 1.379(4) 4 ?
C1 C3 1.379(4) . ?
C1 H1 0.9500 . ?
N2 C4 1.343(3) . ?
N2 C4 1.343(3) 4 ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.485(4) . ?
C5 N6 1.327(4) . ?
C5 C30 1.406(4) . ?
N6 C7 1.352(4) . ?
C7 C28 1.426(4) . ?
C7 C8 1.430(5) . ?
C8 C9 1.349(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(5) . ?
C9 H9 0.9500 . ?
C10 C27 1.410(5) . ?
C10 C11 1.421(5) . ?
C11 C12 1.354(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(5) . ?
C12 H12 0.9500 . ?
C13 C26 1.418(5) . ?
C13 C14 1.432(5) . ?
C14 C15 1.331(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.424(5) . ?
C15 H15 0.9500 . ?
C16 C25 1.407(4) . ?
C16 C17 1.431(5) . ?
C17 C18 1.338(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.435(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(5) . ?
C19 C24 1.420(5) . ?
C20 C21 1.370(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.455(5) . ?
C25 C26 1.444(5) . ?
C26 C27 1.460(5) . ?
C27 C28 1.455(4) . ?
C28 C29 1.423(4) . ?
C29 C30 1.360(4) . ?
C29 H29 0.9500 . ?
C30 H30 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
C3 C1 C3 119.9(4) 4 . ?
C3 C1 H1 120.0 4 . ?
C3 C1 H1 120.0 . . ?
C4 N2 C4 118.0(3) . 4 ?
C1 C3 C4 118.3(3) . . ?
C1 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
N2 C4 C3 122.8(3) . . ?
N2 C4 C5 116.4(3) . . ?
C3 C4 C5 120.8(3) . . ?
N6 C5 C30 121.7(3) . . ?
N6 C5 C4 117.1(3) . . ?
C30 C5 C4 121.1(3) . . ?
C5 N6 C7 118.7(2) . . ?
N6 C7 C28 124.1(3) . . ?
N6 C7 C8 116.2(3) . . ?
C28 C7 C8 119.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C27 C10 C11 120.7(3) . . ?
C27 C10 C9 120.3(3) . . ?
C11 C10 C9 119.0(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C26 C13 C12 120.0(3) . . ?
C26 C13 C14 119.5(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C25 C16 C15 119.8(3) . . ?
C25 C16 C17 119.9(3) . . ?
C15 C16 C17 120.3(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C24 119.1(3) . . ?
C20 C19 C18 121.5(3) . . ?
C24 C19 C18 119.3(3) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 118.0(3) . . ?
C23 C24 C25 122.9(3) . . ?
C19 C24 C25 119.0(3) . . ?
C16 C25 C26 118.2(3) . . ?
C16 C25 C24 117.2(3) . . ?
C26 C25 C24 124.4(3) . . ?
C13 C26 C25 116.8(3) . . ?
C13 C26 C27 117.1(3) . . ?
C25 C26 C27 126.0(3) . . ?
C10 C27 C28 117.2(3) . . ?
C10 C27 C26 118.1(3) . . ?
C28 C27 C26 124.3(3) . . ?
C29 C28 C7 114.7(3) . . ?
C29 C28 C27 125.1(3) . . ?
C7 C28 C27 119.9(3) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C5 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C5 C30 H30 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C3 C4 2.1(8) 4 . . . ?
C4 N2 C4 C3 -0.4(7) 4 . . . ?
C4 N2 C4 C5 179.9(2) 4 . . . ?
C1 C3 C4 N2 -0.9(6) . . . . ?
C1 C3 C4 C5 178.8(4) . . . . ?
N2 C4 C5 N6 -173.7(3) . . . . ?
C3 C4 C5 N6 6.6(5) . . . . ?
N2 C4 C5 C30 3.0(5) . . . . ?
C3 C4 C5 C30 -176.7(3) . . . . ?
C30 C5 N6 C7 2.1(5) . . . . ?
C4 C5 N6 C7 178.7(3) . . . . ?
C5 N6 C7 C28 2.8(5) . . . . ?
C5 N6 C7 C8 -173.1(3) . . . . ?
N6 C7 C8 C9 172.6(3) . . . . ?
C28 C7 C8 C9 -3.5(5) . . . . ?
C7 C8 C9 C10 3.7(6) . . . . ?
C8 C9 C10 C27 4.3(6) . . . . ?
C8 C9 C10 C11 -173.4(4) . . . . ?
C27 C10 C11 C12 -7.0(6) . . . . ?
C9 C10 C11 C12 170.7(4) . . . . ?
C10 C11 C12 C13 8.9(6) . . . . ?
C11 C12 C13 C26 3.8(6) . . . . ?
C11 C12 C13 C14 -174.9(4) . . . . ?
C26 C13 C14 C15 -2.3(5) . . . . ?
C12 C13 C14 C15 176.4(3) . . . . ?
C13 C14 C15 C16 12.5(6) . . . . ?
C14 C15 C16 C25 -3.7(5) . . . . ?
C14 C15 C16 C17 174.9(3) . . . . ?
C25 C16 C17 C18 6.0(5) . . . . ?
C15 C16 C17 C18 -172.5(3) . . . . ?
C16 C17 C18 C19 6.8(6) . . . . ?
C17 C18 C19 C20 169.9(4) . . . . ?
C17 C18 C19 C24 -6.7(5) . . . . ?
C24 C19 C20 C21 3.6(6) . . . . ?
C18 C19 C20 C21 -173.0(4) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C20 C21 C22 C23 -4.2(6) . . . . ?
C21 C22 C23 C24 2.6(6) . . . . ?
C22 C23 C24 C19 2.0(5) . . . . ?
C22 C23 C24 C25 179.3(3) . . . . ?
C20 C19 C24 C23 -5.0(5) . . . . ?
C18 C19 C24 C23 171.7(3) . . . . ?
C20 C19 C24 C25 177.6(3) . . . . ?
C18 C19 C24 C25 -5.8(5) . . . . ?
C15 C16 C25 C26 -15.0(5) . . . . ?
C17 C16 C25 C26 166.5(3) . . . . ?
C15 C16 C25 C24 160.5(3) . . . . ?
C17 C16 C25 C24 -18.1(5) . . . . ?
C23 C24 C25 C16 -159.5(3) . . . . ?
C19 C24 C25 C16 17.8(5) . . . . ?
C23 C24 C25 C26 15.7(5) . . . . ?
C19 C24 C25 C26 -167.0(3) . . . . ?
C12 C13 C26 C25 165.3(3) . . . . ?
C14 C13 C26 C25 -16.0(5) . . . . ?
C12 C13 C26 C27 -17.7(5) . . . . ?
C14 C13 C26 C27 161.0(3) . . . . ?
C16 C25 C26 C13 24.3(4) . . . . ?
C24 C25 C26 C13 -150.8(3) . . . . ?
C16 C25 C26 C27 -152.4(3) . . . . ?
C24 C25 C26 C27 32.4(5) . . . . ?
C11 C10 C27 C28 165.8(3) . . . . ?
C9 C10 C27 C28 -11.9(5) . . . . ?
C11 C10 C27 C26 -7.2(5) . . . . ?
C9 C10 C27 C26 175.1(3) . . . . ?
C13 C26 C27 C10 19.2(5) . . . . ?
C25 C26 C27 C10 -164.1(3) . . . . ?
C13 C26 C27 C28 -153.3(3) . . . . ?
C25 C26 C27 C28 23.4(5) . . . . ?
N6 C7 C28 C29 -5.8(5) . . . . ?
C8 C7 C28 C29 170.0(3) . . . . ?
N6 C7 C28 C27 179.8(3) . . . . ?
C8 C7 C28 C27 -4.5(5) . . . . ?
C10 C27 C28 C29 -161.9(3) . . . . ?
C26 C27 C28 C29 10.6(5) . . . . ?
C10 C27 C28 C7 11.9(5) . . . . ?
C26 C27 C28 C7 -175.5(3) . . . . ?
C7 C28 C29 C30 4.0(5) . . . . ?
C27 C28 C29 C30 178.1(3) . . . . ?
C28 C29 C30 C5 0.4(5) . . . . ?
N6 C5 C30 C29 -3.7(5) . . . . ?
C4 C5 C30 C29 179.8(3) . . . . ?
####################################################################### 
# 
# 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_HI103ZN
_database_code_depnum_ccdc_archive 'CCDC 1448893'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H37 N3 O4 Zn, 2(C H2 Cl2)'
_chemical_formula_sum            'C61 H41 Cl4 N3 O4 Zn'
_chemical_formula_weight         1087.14
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   15.3452(6)
_cell_length_b                   16.8828(7)
_cell_length_c                   18.9071(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.356(2)
_cell_angle_gamma                90
_cell_volume                     4884.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2232
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.876

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0423
_diffrn_reflns_av_uneti/neti     0.0290
_diffrn_reflns_number            58468
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             11188
_reflns_number_gt                8884
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0591P)²+10.9478P] 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         11188
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.084

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'

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
Zn1 Zn 0.34011(2) 0.14616(2) 0.01555(2) 0.01835(9) Uani 1 1 d . . .
C1 C 0.39272(18) -0.12257(16) 0.08942(14) 0.0219(5) Uani 1 1 d . . .
H1 H 0.4000 -0.1763 0.1037 0.026 Uiso 1 1 calc R U .
N2 N 0.37322(13) 0.03321(12) 0.04840(11) 0.0170(4) Uani 1 1 d . . .
O3 O 0.22008(13) 0.17924(12) -0.01420(11) 0.0265(4) Uani 1 1 d . . .
C4 C 0.16647(19) 0.12184(18) -0.01245(16) 0.0276(6) Uani 1 1 d . . .
O5 O 0.18889(15) 0.05232(13) -0.00120(15) 0.0419(6) Uani 1 1 d . . .
C6 C 0.0704(2) 0.1423(2) -0.0247(3) 0.0499(10) Uani 1 1 d . . .
H6A H 0.0581 0.1611 -0.0735 0.075 Uiso 1 1 calc R U .
H6B H 0.0557 0.1839 0.0085 0.075 Uiso 1 1 calc R U .
H6C H 0.0352 0.0950 -0.0170 0.075 Uiso 1 1 calc R U .
O7 O 0.40477(14) 0.24608(12) 0.00767(10) 0.0265(4) Uani 1 1 d . . .
C8 C 0.47269(18) 0.25942(16) 0.04833(15) 0.0237(5) Uani 1 1 d . . .
O9 O 0.50694(14) 0.21145(13) 0.09142(12) 0.0335(5) Uani 1 1 d . . .
C10 C 0.5122(3) 0.3412(2) 0.0421(2) 0.0511(10) Uani 1 1 d . . .
H10A H 0.4731 0.3808 0.0606 0.077 Uiso 1 1 calc R U .
H10B H 0.5202 0.3526 -0.0078 0.077 Uiso 1 1 calc R U .
H10C H 0.5690 0.3431 0.0696 0.077 Uiso 1 1 calc R U .
C11 C 0.38087(17) -0.06437(16) 0.13958(13) 0.0198(5) Uani 1 1 d . . .
H11 H 0.3801 -0.0775 0.1884 0.024 Uiso 1 1 calc R U .
C12 C 0.37014(16) 0.01397(15) 0.11684(13) 0.0174(5) Uani 1 1 d . . .
C13 C 0.35262(16) 0.08133(15) 0.16462(13) 0.0182(5) Uani 1 1 d . . .
N14 N 0.32615(14) 0.14818(12) 0.13273(11) 0.0175(4) Uani 1 1 d . . .
C15 C 0.30900(17) 0.21268(15) 0.17249(14) 0.0192(5) Uani 1 1 d . . .
C16 C 0.28748(17) 0.28551(16) 0.13567(14) 0.0225(5) Uani 1 1 d . . .
H16 H 0.2755 0.2859 0.0856 0.027 Uiso 1 1 calc R U .
C17 C 0.28464(18) 0.35322(16) 0.17316(15) 0.0247(6) Uani 1 1 d . . .
H17 H 0.2746 0.4017 0.1484 0.030 Uiso 1 1 calc R U .
C18 C 0.29618(18) 0.35460(16) 0.24884(15) 0.0234(5) Uani 1 1 d . . .
C19 C 0.30904(19) 0.42859(17) 0.28533(17) 0.0280(6) Uani 1 1 d . . .
H19 H 0.3025 0.4770 0.2598 0.034 Uiso 1 1 calc R U .
C20 C 0.33052(19) 0.42950(17) 0.35600(17) 0.0287(6) Uani 1 1 d . . .
H20 H 0.3480 0.4778 0.3787 0.034 Uiso 1 1 calc R U .
C21 C 0.32716(18) 0.35861(17) 0.39689(15) 0.0256(6) Uani 1 1 d . . .
C22 C 0.35003(19) 0.36126(19) 0.47121(17) 0.0307(6) Uani 1 1 d . . .
H22 H 0.3683 0.4099 0.4929 0.037 Uiso 1 1 calc R U .
C23 C 0.3460(2) 0.2952(2) 0.51130(16) 0.0319(7) Uani 1 1 d . . .
H23 H 0.3704 0.2953 0.5590 0.038 Uiso 1 1 calc R U .
C24 C 0.30539(19) 0.22530(18) 0.48224(15) 0.0268(6) Uani 1 1 d . . .
C25 C 0.2924(2) 0.1591(2) 0.52763(15) 0.0310(7) Uani 1 1 d . . .
H25 H 0.3175 0.1600 0.5751 0.037 Uiso 1 1 calc R U .
C26 C 0.2451(2) 0.09549(19) 0.50429(15) 0.0305(6) Uani 1 1 d . . .
H26 H 0.2416 0.0504 0.5340 0.037 Uiso 1 1 calc R U .
C27 C 0.20036(19) 0.09579(17) 0.43491(14) 0.0250(6) Uani 1 1 d . . .
C28 C 0.1406(2) 0.03459(17) 0.41500(16) 0.0297(6) Uani 1 1 d . . .
H28 H 0.1352 -0.0093 0.4458 0.036 Uiso 1 1 calc R U .
C29 C 0.0905(2) 0.03751(18) 0.35211(17) 0.0303(6) Uani 1 1 d . . .
H29 H 0.0513 -0.0044 0.3388 0.036 Uiso 1 1 calc R U .
C30 C 0.09772(19) 0.10337(17) 0.30737(16) 0.0267(6) Uani 1 1 d . . .
H30 H 0.0613 0.1068 0.2646 0.032 Uiso 1 1 calc R U .
C31 C 0.15681(18) 0.16292(16) 0.32469(15) 0.0235(5) Uani 1 1 d . . .
H31 H 0.1605 0.2067 0.2935 0.028 Uiso 1 1 calc R U .
C32 C 0.21237(17) 0.16010(16) 0.38823(14) 0.0211(5) Uani 1 1 d . . .
C33 C 0.27475(17) 0.22247(16) 0.40964(14) 0.0217(5) Uani 1 1 d . . .
C34 C 0.29997(17) 0.28611(16) 0.36425(14) 0.0209(5) Uani 1 1 d . . .
C35 C 0.30034(16) 0.28287(15) 0.28748(14) 0.0199(5) Uani 1 1 d . . .
C36 C 0.31609(16) 0.21112(15) 0.24771(13) 0.0189(5) Uani 1 1 d . . .
C37 C 0.34819(17) 0.14028(16) 0.27962(13) 0.0208(5) Uani 1 1 d . . .
H37 H 0.3576 0.1372 0.3298 0.025 Uiso 1 1 calc R U .
C38 C 0.36602(17) 0.07573(16) 0.23885(14) 0.0210(5) Uani 1 1 d . . .
H38 H 0.3871 0.0280 0.2605 0.025 Uiso 1 1 calc R U .
C51 C 0.39393(17) -0.10216(16) 0.01830(14) 0.0213(5) Uani 1 1 d . . .
H51 H 0.4008 -0.1415 -0.0168 0.026 Uiso 1 1 calc R U .
C52 C 0.38482(16) -0.02244(15) -0.00031(13) 0.0175(5) Uani 1 1 d . . .
C53 C 0.38941(16) 0.00730(15) -0.07431(13) 0.0180(5) Uani 1 1 d . . .
N54 N 0.37936(14) 0.08506(13) -0.08343(11) 0.0190(4) Uani 1 1 d . . .
C55 C 0.39308(17) 0.11720(15) -0.14805(13) 0.0194(5) Uani 1 1 d . . .
C56 C 0.3944(2) 0.20141(16) -0.15301(14) 0.0258(6) Uani 1 1 d . . .
H56 H 0.3727 0.2327 -0.1165 0.031 Uiso 1 1 calc R U .
C57 C 0.4266(2) 0.23676(16) -0.20980(14) 0.0265(6) Uani 1 1 d . . .
H57 H 0.4294 0.2929 -0.2117 0.032 Uiso 1 1 calc R U .
C58 C 0.45661(19) 0.19132(16) -0.26692(14) 0.0234(5) Uani 1 1 d . . .
C59 C 0.5084(2) 0.22828(17) -0.31705(15) 0.0284(6) Uani 1 1 d . . .
H59 H 0.5126 0.2844 -0.3188 0.034 Uiso 1 1 calc R U .
C60 C 0.55165(19) 0.18283(18) -0.36233(15) 0.0277(6) Uani 1 1 d . . .
H60 H 0.5942 0.2063 -0.3897 0.033 Uiso 1 1 calc R U .
C61 C 0.53373(18) 0.10035(17) -0.36911(14) 0.0231(5) Uani 1 1 d . . .
C62 C 0.58207(19) 0.05124(19) -0.41343(15) 0.0286(6) Uani 1 1 d . . .
H62 H 0.6301 0.0728 -0.4358 0.034 Uiso 1 1 calc R U .
C63 C 0.56022(19) -0.02569(19) -0.42386(15) 0.0290(6) Uani 1 1 d . . .
H63 H 0.5981 -0.0599 -0.4470 0.035 Uiso 1 1 calc R U .
C64 C 0.48071(19) -0.05575(17) -0.40030(14) 0.0245(6) Uani 1 1 d . . .
C65 C 0.4498(2) -0.13184(17) -0.42450(15) 0.0310(6) Uani 1 1 d . . .
H65 H 0.4887 -0.1671 -0.4455 0.037 Uiso 1 1 calc R U .
C66 C 0.3663(2) -0.15426(18) -0.41793(16) 0.0353(7) Uani 1 1 d . . .
H66 H 0.3470 -0.2052 -0.4337 0.042 Uiso 1 1 calc R U .
C67 C 0.3073(2) -0.10160(17) -0.38738(15) 0.0296(6) Uani 1 1 d . . .
C68 C 0.2167(2) -0.1190(2) -0.39359(17) 0.0391(8) Uani 1 1 d . . .
H68 H 0.1969 -0.1667 -0.4161 0.047 Uiso 1 1 calc R U .
C69 C 0.1571(2) -0.0681(2) -0.36760(18) 0.0394(8) Uani 1 1 d . . .
H69 H 0.0965 -0.0804 -0.3722 0.047 Uiso 1 1 calc R U .
C70 C 0.1863(2) 0.0024(2) -0.33408(16) 0.0316(7) Uani 1 1 d . . .
H70 H 0.1454 0.0376 -0.3156 0.038 Uiso 1 1 calc R U .
C71 C 0.27413(18) 0.02069(17) -0.32797(14) 0.0239(5) Uani 1 1 d . . .
H71 H 0.2927 0.0685 -0.3050 0.029 Uiso 1 1 calc R U .
C72 C 0.33743(18) -0.02963(16) -0.35488(13) 0.0218(5) Uani 1 1 d . . .
C73 C 0.42868(17) -0.00799(16) -0.35898(13) 0.0201(5) Uani 1 1 d . . .
C74 C 0.46596(17) 0.06601(16) -0.33204(13) 0.0200(5) Uani 1 1 d . . .
C75 C 0.44091(16) 0.10893(15) -0.27047(13) 0.0184(5) Uani 1 1 d . . .
C76 C 0.41378(16) 0.07024(15) -0.20684(13) 0.0178(5) Uani 1 1 d . . .
C77 C 0.41856(17) -0.01225(15) -0.19568(13) 0.0192(5) Uani 1 1 d . . .
H77 H 0.4290 -0.0464 -0.2341 0.023 Uiso 1 1 calc R U .
C78 C 0.40824(17) -0.04376(15) -0.12981(13) 0.0199(5) Uani 1 1 d . . .
H78 H 0.4138 -0.0992 -0.1219 0.024 Uiso 1 1 calc R U .
C101 C 0.1688(4) 0.9614(3) 0.8508(2) 0.0748(16) Uani 1 1 d . . .
H101 H 0.1868 1.0055 0.8207 0.090 Uiso 1 1 calc R U .
H102 H 0.1951 0.9704 0.8996 0.090 Uiso 1 1 calc R U .
Cl1 Cl 0.05436(10) 0.96024(9) 0.85123(9) 0.0897(5) Uani 1 1 d . . .
Cl2 Cl 0.20759(9) 0.87218(8) 0.81860(6) 0.0714(4) Uani 1 1 d . . .
C111 C 0.0873(3) 0.2390(2) 0.7457(2) 0.0493(9) Uani 1 1 d . . .
H111 H 0.0775 0.2567 0.6958 0.059 Uiso 1 1 calc R U .
H112 H 0.0750 0.2842 0.7768 0.059 Uiso 1 1 calc R U .
Cl11 Cl 0.01721(8) 0.15983(9) 0.76123(8) 0.0764(4) Uani 1 1 d . . .
Cl12 Cl 0.19585(8) 0.20866(10) 0.76279(11) 0.1014(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O3 1.9657(19) . ?
Zn1 O7 1.9684(19) . ?
Zn1 N2 2.057(2) . ?
Zn1 N14 2.242(2) . ?
Zn1 N54 2.258(2) . ?
C1 C11 1.387(4) . ?
C1 C51 1.390(4) . ?
C1 H1 0.9500 . ?
N2 C52 1.337(3) . ?
N2 C12 1.339(3) . ?
O3 C4 1.273(4) . ?
C4 O5 1.237(4) . ?
C4 C6 1.515(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C8 1.267(3) . ?
C8 O9 1.237(3) . ?
C8 C10 1.516(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.489(3) . ?
C13 N14 1.328(3) . ?
C13 C38 1.406(3) . ?
N14 C15 1.360(3) . ?
C15 C36 1.418(3) . ?
C15 C16 1.439(3) . ?
C16 C17 1.347(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(4) . ?
C17 H17 0.9500 . ?
C18 C35 1.413(4) . ?
C18 C19 1.433(4) . ?
C19 C20 1.352(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.428(4) . ?
C20 H20 0.9500 . ?
C21 C34 1.419(4) . ?
C21 C22 1.423(4) . ?
C22 C23 1.353(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(4) . ?
C23 H23 0.9500 . ?
C24 C33 1.417(4) . ?
C24 C25 1.432(4) . ?
C25 C26 1.351(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.434(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(4) . ?
C27 C32 1.420(4) . ?
C28 C29 1.367(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.407(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.459(4) . ?
C33 C34 1.446(4) . ?
C34 C35 1.453(4) . ?
C35 C36 1.456(4) . ?
C36 C37 1.411(4) . ?
C37 C38 1.374(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C51 C52 1.395(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.493(3) . ?
C53 N54 1.331(3) . ?
C53 C78 1.405(4) . ?
N54 C55 1.368(3) . ?
C55 C76 1.421(4) . ?
C55 C56 1.425(4) . ?
C56 C57 1.354(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.429(4) . ?
C57 H57 0.9500 . ?
C58 C75 1.412(4) . ?
C58 C59 1.426(4) . ?
C59 C60 1.360(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.423(4) . ?
C60 H60 0.9500 . ?
C61 C74 1.421(4) . ?
C61 C62 1.426(4) . ?
C62 C63 1.352(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.424(4) . ?
C63 H63 0.9500 . ?
C64 C73 1.411(4) . ?
C64 C65 1.432(4) . ?
C65 C66 1.351(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.423(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.417(5) . ?
C67 C72 1.423(4) . ?
C68 C69 1.373(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.406(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.414(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.455(4) . ?
C73 C74 1.450(4) . ?
C74 C75 1.448(4) . ?
C75 C76 1.457(3) . ?
C76 C77 1.410(4) . ?
C77 C78 1.374(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C101 Cl2 1.745(6) . ?
C101 Cl1 1.758(6) . ?
C101 H101 0.9900 . ?
C101 H102 0.9900 . ?
C111 Cl12 1.749(4) . ?
C111 Cl11 1.755(4) . ?
C111 H111 0.9900 . ?
C111 H112 0.9900 . ?

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
O3 Zn1 O7 101.63(9) . . ?
O3 Zn1 N2 123.66(8) . . ?
O7 Zn1 N2 134.66(9) . . ?
O3 Zn1 N14 96.93(8) . . ?
O7 Zn1 N14 98.53(8) . . ?
N2 Zn1 N14 75.86(8) . . ?
O3 Zn1 N54 101.29(8) . . ?
O7 Zn1 N54 99.27(8) . . ?
N2 Zn1 N54 75.61(8) . . ?
N14 Zn1 N54 151.31(8) . . ?
C11 C1 C51 119.9(2) . . ?
C11 C1 H1 120.1 . . ?
C51 C1 H1 120.1 . . ?
C52 N2 C12 120.8(2) . . ?
C52 N2 Zn1 119.09(16) . . ?
C12 N2 Zn1 119.39(17) . . ?
C4 O3 Zn1 111.68(18) . . ?
O5 C4 O3 123.7(3) . . ?
O5 C4 C6 119.8(3) . . ?
O3 C4 C6 116.5(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 O7 Zn1 120.16(18) . . ?
O9 C8 O7 124.9(3) . . ?
O9 C8 C10 119.6(3) . . ?
O7 C8 C10 115.5(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C11 C12 118.6(2) . . ?
C1 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 121.0(2) . . ?
N2 C12 C13 115.0(2) . . ?
C11 C12 C13 124.0(2) . . ?
N14 C13 C38 121.8(2) . . ?
N14 C13 C12 115.9(2) . . ?
C38 C13 C12 122.3(2) . . ?
C13 N14 C15 119.6(2) . . ?
C13 N14 Zn1 112.74(16) . . ?
C15 N14 Zn1 126.53(16) . . ?
N14 C15 C36 122.4(2) . . ?
N14 C15 C16 117.6(2) . . ?
C36 C15 C16 119.9(2) . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 122.3(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C35 C18 C17 120.1(2) . . ?
C35 C18 C19 119.9(3) . . ?
C17 C18 C19 119.9(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C34 C21 C22 119.9(3) . . ?
C34 C21 C20 120.6(3) . . ?
C22 C21 C20 119.5(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C33 C24 C23 120.3(3) . . ?
C33 C24 C25 120.2(3) . . ?
C23 C24 C25 119.4(3) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C32 120.4(3) . . ?
C28 C27 C26 119.8(3) . . ?
C32 C27 C26 119.7(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 117.0(3) . . ?
C27 C32 C33 119.5(2) . . ?
C31 C32 C33 123.3(2) . . ?
C24 C33 C34 117.7(3) . . ?
C24 C33 C32 117.1(2) . . ?
C34 C33 C32 124.8(2) . . ?
C21 C34 C33 117.8(2) . . ?
C21 C34 C35 116.3(2) . . ?
C33 C34 C35 125.9(2) . . ?
C18 C35 C34 118.7(2) . . ?
C18 C35 C36 116.7(2) . . ?
C34 C35 C36 124.1(2) . . ?
C37 C36 C15 116.2(2) . . ?
C37 C36 C35 123.4(2) . . ?
C15 C36 C35 120.0(2) . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C13 119.1(2) . . ?
C37 C38 H38 120.5 . . ?
C13 C38 H38 120.5 . . ?
C1 C51 C52 118.3(2) . . ?
C1 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
N2 C52 C51 121.3(2) . . ?
N2 C52 C53 115.3(2) . . ?
C51 C52 C53 123.3(2) . . ?
N54 C53 C78 122.5(2) . . ?
N54 C53 C52 116.1(2) . . ?
C78 C53 C52 121.4(2) . . ?
C53 N54 C55 118.9(2) . . ?
C53 N54 Zn1 112.25(16) . . ?
C55 N54 Zn1 128.89(17) . . ?
N54 C55 C76 122.4(2) . . ?
N54 C55 C56 117.3(2) . . ?
C76 C55 C56 120.0(2) . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 121.4(3) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C75 C58 C59 120.1(3) . . ?
C75 C58 C57 120.1(2) . . ?
C59 C58 C57 119.7(3) . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C61 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C74 C61 C60 119.9(3) . . ?
C74 C61 C62 119.0(3) . . ?
C60 C61 C62 121.1(3) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C73 C64 C63 120.2(3) . . ?
C73 C64 C65 120.1(3) . . ?
C63 C64 C65 119.4(3) . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 120.0(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 119.2(3) . . ?
C68 C67 C72 119.9(3) . . ?
C66 C67 C72 120.8(3) . . ?
C69 C68 C67 121.1(3) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 119.6(3) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 121.9(3) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C71 C72 C67 117.3(3) . . ?
C71 C72 C73 124.0(2) . . ?
C67 C72 C73 118.3(3) . . ?
C64 C73 C74 117.5(2) . . ?
C64 C73 C72 118.2(2) . . ?
C74 C73 C72 123.6(2) . . ?
C61 C74 C75 116.2(2) . . ?
C61 C74 C73 117.5(2) . . ?
C75 C74 C73 126.3(2) . . ?
C58 C75 C74 118.5(2) . . ?
C58 C75 C76 117.4(2) . . ?
C74 C75 C76 123.3(2) . . ?
C77 C76 C55 116.5(2) . . ?
C77 C76 C75 123.5(2) . . ?
C55 C76 C75 119.4(2) . . ?
C78 C77 C76 120.6(2) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C53 118.9(2) . . ?
C77 C78 H78 120.5 . . ?
C53 C78 H78 120.5 . . ?
Cl2 C101 Cl1 111.1(2) . . ?
Cl2 C101 H101 109.4 . . ?
Cl1 C101 H101 109.4 . . ?
Cl2 C101 H102 109.4 . . ?
Cl1 C101 H102 109.4 . . ?
H101 C101 H102 108.0 . . ?
Cl12 C111 Cl11 109.4(2) . . ?
Cl12 C111 H111 109.8 . . ?
Cl11 C111 H111 109.8 . . ?
Cl12 C111 H112 109.8 . . ?
Cl11 C111 H112 109.8 . . ?
H111 C111 H112 108.2 . . ?

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
Zn1 O3 C4 O5 -7.6(4) . . . . ?
Zn1 O3 C4 C6 172.0(3) . . . . ?
Zn1 O7 C8 O9 5.0(4) . . . . ?
Zn1 O7 C8 C10 -174.6(2) . . . . ?
C51 C1 C11 C12 0.2(4) . . . . ?
C52 N2 C12 C11 1.4(4) . . . . ?
Zn1 N2 C12 C11 171.50(18) . . . . ?
C52 N2 C12 C13 -177.2(2) . . . . ?
Zn1 N2 C12 C13 -7.1(3) . . . . ?
C1 C11 C12 N2 -1.6(4) . . . . ?
C1 C11 C12 C13 176.9(2) . . . . ?
N2 C12 C13 N14 12.2(3) . . . . ?
C11 C12 C13 N14 -166.4(2) . . . . ?
N2 C12 C13 C38 -165.7(2) . . . . ?
C11 C12 C13 C38 15.7(4) . . . . ?
C38 C13 N14 C15 -1.9(4) . . . . ?
C12 C13 N14 C15 -179.8(2) . . . . ?
C38 C13 N14 Zn1 167.0(2) . . . . ?
C12 C13 N14 Zn1 -10.9(3) . . . . ?
C13 N14 C15 C36 -1.7(4) . . . . ?
Zn1 N14 C15 C36 -168.88(18) . . . . ?
C13 N14 C15 C16 175.0(2) . . . . ?
Zn1 N14 C15 C16 7.8(3) . . . . ?
N14 C15 C16 C17 -168.9(2) . . . . ?
C36 C15 C16 C17 7.9(4) . . . . ?
C15 C16 C17 C18 -4.5(4) . . . . ?
C16 C17 C18 C35 -7.9(4) . . . . ?
C16 C17 C18 C19 168.2(3) . . . . ?
C35 C18 C19 C20 4.1(4) . . . . ?
C17 C18 C19 C20 -171.9(3) . . . . ?
C18 C19 C20 C21 -10.0(4) . . . . ?
C19 C20 C21 C34 -0.9(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C34 C21 C22 C23 -0.1(4) . . . . ?
C20 C21 C22 C23 178.9(3) . . . . ?
C21 C22 C23 C24 -10.4(4) . . . . ?
C22 C23 C24 C33 4.8(4) . . . . ?
C22 C23 C24 C25 -172.5(3) . . . . ?
C33 C24 C25 C26 -5.2(4) . . . . ?
C23 C24 C25 C26 172.1(3) . . . . ?
C24 C25 C26 C27 -5.5(4) . . . . ?
C25 C26 C27 C28 -170.3(3) . . . . ?
C25 C26 C27 C32 5.9(4) . . . . ?
C32 C27 C28 C29 -2.9(4) . . . . ?
C26 C27 C28 C29 173.3(3) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 2.6(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C28 C27 C32 C31 5.2(4) . . . . ?
C26 C27 C32 C31 -170.9(2) . . . . ?
C28 C27 C32 C33 -179.7(2) . . . . ?
C26 C27 C32 C33 4.2(4) . . . . ?
C30 C31 C32 C27 -3.8(4) . . . . ?
C30 C31 C32 C33 -178.7(3) . . . . ?
C23 C24 C33 C34 10.9(4) . . . . ?
C25 C24 C33 C34 -171.7(2) . . . . ?
C23 C24 C33 C32 -162.5(3) . . . . ?
C25 C24 C33 C32 14.8(4) . . . . ?
C27 C32 C33 C24 -14.2(4) . . . . ?
C31 C32 C33 C24 160.6(3) . . . . ?
C27 C32 C33 C34 172.8(2) . . . . ?
C31 C32 C33 C34 -12.4(4) . . . . ?
C22 C21 C34 C33 15.8(4) . . . . ?
C20 C21 C34 C33 -163.2(2) . . . . ?
C22 C21 C34 C35 -164.1(2) . . . . ?
C20 C21 C34 C35 16.9(4) . . . . ?
C24 C33 C34 C21 -20.8(4) . . . . ?
C32 C33 C34 C21 152.1(3) . . . . ?
C24 C33 C34 C35 159.0(3) . . . . ?
C32 C33 C34 C35 -28.1(4) . . . . ?
C17 C18 C35 C34 -171.6(2) . . . . ?
C19 C18 C35 C34 12.3(4) . . . . ?
C17 C18 C35 C36 16.1(4) . . . . ?
C19 C18 C35 C36 -160.0(2) . . . . ?
C21 C34 C35 C18 -22.3(4) . . . . ?
C33 C34 C35 C18 157.9(3) . . . . ?
C21 C34 C35 C36 149.4(3) . . . . ?
C33 C34 C35 C36 -30.4(4) . . . . ?
N14 C15 C36 C37 4.4(4) . . . . ?
C16 C15 C36 C37 -172.2(2) . . . . ?
N14 C15 C36 C35 177.5(2) . . . . ?
C16 C15 C36 C35 0.9(4) . . . . ?
C18 C35 C36 C37 159.9(3) . . . . ?
C34 C35 C36 C37 -11.9(4) . . . . ?
C18 C35 C36 C15 -12.6(4) . . . . ?
C34 C35 C36 C15 175.5(2) . . . . ?
C15 C36 C37 C38 -3.8(4) . . . . ?
C35 C36 C37 C38 -176.6(2) . . . . ?
C36 C37 C38 C13 0.6(4) . . . . ?
N14 C13 C38 C37 2.4(4) . . . . ?
C12 C13 C38 C37 -179.8(2) . . . . ?
C11 C1 C51 C52 1.3(4) . . . . ?
C12 N2 C52 C51 0.1(4) . . . . ?
Zn1 N2 C52 C51 -169.98(19) . . . . ?
C12 N2 C52 C53 -178.4(2) . . . . ?
Zn1 N2 C52 C53 11.5(3) . . . . ?
C1 C51 C52 N2 -1.5(4) . . . . ?
C1 C51 C52 C53 176.9(2) . . . . ?
N2 C52 C53 N54 -1.6(3) . . . . ?
C51 C52 C53 N54 179.9(2) . . . . ?
N2 C52 C53 C78 174.9(2) . . . . ?
C51 C52 C53 C78 -3.6(4) . . . . ?
C78 C53 N54 C55 -4.1(4) . . . . ?
C52 C53 N54 C55 172.4(2) . . . . ?
C78 C53 N54 Zn1 175.85(19) . . . . ?
C52 C53 N54 Zn1 -7.7(3) . . . . ?
C53 N54 C55 C76 2.9(4) . . . . ?
Zn1 N54 C55 C76 -176.97(18) . . . . ?
C53 N54 C55 C56 -171.0(2) . . . . ?
Zn1 N54 C55 C56 9.1(3) . . . . ?
N54 C55 C56 C57 165.2(3) . . . . ?
C76 C55 C56 C57 -8.9(4) . . . . ?
C55 C56 C57 C58 2.5(4) . . . . ?
C56 C57 C58 C75 9.7(4) . . . . ?
C56 C57 C58 C59 -165.3(3) . . . . ?
C75 C58 C59 C60 -8.4(4) . . . . ?
C57 C58 C59 C60 166.6(3) . . . . ?
C58 C59 C60 C61 11.4(4) . . . . ?
C59 C60 C61 C74 4.3(4) . . . . ?
C59 C60 C61 C62 -176.5(3) . . . . ?
C74 C61 C62 C63 4.3(4) . . . . ?
C60 C61 C62 C63 -174.9(3) . . . . ?
C61 C62 C63 C64 10.1(4) . . . . ?
C62 C63 C64 C73 -7.0(4) . . . . ?
C62 C63 C64 C65 167.0(3) . . . . ?
C73 C64 C65 C66 10.2(4) . . . . ?
C63 C64 C65 C66 -163.8(3) . . . . ?
C64 C65 C66 C67 0.8(5) . . . . ?
C65 C66 C67 C68 167.5(3) . . . . ?
C65 C66 C67 C72 -8.5(4) . . . . ?
C66 C67 C68 C69 -177.1(3) . . . . ?
C72 C67 C68 C69 -1.1(5) . . . . ?
C67 C68 C69 C70 -0.2(5) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C69 C70 C71 C72 0.2(4) . . . . ?
C70 C71 C72 C67 -1.5(4) . . . . ?
C70 C71 C72 C73 170.8(3) . . . . ?
C68 C67 C72 C71 1.9(4) . . . . ?
C66 C67 C72 C71 177.9(3) . . . . ?
C68 C67 C72 C73 -170.8(3) . . . . ?
C66 C67 C72 C73 5.2(4) . . . . ?
C63 C64 C73 C74 -10.1(4) . . . . ?
C65 C64 C73 C74 175.9(2) . . . . ?
C63 C64 C73 C72 160.9(2) . . . . ?
C65 C64 C73 C72 -13.1(4) . . . . ?
C71 C72 C73 C64 -166.6(2) . . . . ?
C67 C72 C73 C64 5.5(4) . . . . ?
C71 C72 C73 C74 3.7(4) . . . . ?
C67 C72 C73 C74 175.9(2) . . . . ?
C60 C61 C74 C75 -22.1(4) . . . . ?
C62 C61 C74 C75 158.7(2) . . . . ?
C60 C61 C74 C73 157.9(2) . . . . ?
C62 C61 C74 C73 -21.3(4) . . . . ?
C64 C73 C74 C61 23.9(3) . . . . ?
C72 C73 C74 C61 -146.5(3) . . . . ?
C64 C73 C74 C75 -156.1(3) . . . . ?
C72 C73 C74 C75 33.5(4) . . . . ?
C59 C58 C75 C74 -9.9(4) . . . . ?
C57 C58 C75 C74 175.1(2) . . . . ?
C59 C58 C75 C76 160.2(2) . . . . ?
C57 C58 C75 C76 -14.8(4) . . . . ?
C61 C74 C75 C58 24.6(3) . . . . ?
C73 C74 C75 C58 -155.4(3) . . . . ?
C61 C74 C75 C76 -144.9(2) . . . . ?
C73 C74 C75 C76 35.1(4) . . . . ?
N54 C55 C76 C77 0.8(4) . . . . ?
C56 C55 C76 C77 174.6(2) . . . . ?
N54 C55 C76 C75 -170.4(2) . . . . ?
C56 C55 C76 C75 3.3(4) . . . . ?
C58 C75 C76 C77 -162.2(2) . . . . ?
C74 C75 C76 C77 7.4(4) . . . . ?
C58 C75 C76 C55 8.3(4) . . . . ?
C74 C75 C76 C55 177.9(2) . . . . ?
C55 C76 C77 C78 -3.5(4) . . . . ?
C75 C76 C77 C78 167.4(2) . . . . ?
C76 C77 C78 C53 2.5(4) . . . . ?
N54 C53 C78 C77 1.4(4) . . . . ?
C52 C53 C78 C77 -174.9(2) . . . . ?
####################################################################### 
# 
# 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_P_HI103
_database_code_depnum_ccdc_archive 'CCDC 1448894'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H31 N3'
_chemical_formula_sum            'C55 H31 N3'
_chemical_formula_weight         733.83
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                              UNIT CELL INFORMATION                         #
#----------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 2 21'
_space_group_name_Hall           'P 2ac 2ac'
_space_group_IT_number           18
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y, -z'

_cell_length_a                   8.9558(8)
_cell_length_b                   11.4826(7)
_cell_length_c                   21.7545(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2237.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5863
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.94
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                               CRYSTAL INFORMATION                          #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             764
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                              ABSORPTION CORRECTION                         #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.994

#----------------------------------------------------------------------------#
#                                 SQUEEZE RESULTS                            #
#----------------------------------------------------------------------------#

# 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 -0.009 0.500 0.250 273 20 ' '
2 -0.031 0.500 0.750 273 20 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                                 DATA COLLECTION                            #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0547
_diffrn_reflns_av_uneti/neti     0.0686
_diffrn_reflns_number            14065
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5117
_reflns_number_gt                4125
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.1069P)²+2.4393P] 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         5117
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2221
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.093

# End of res file

#
# .hkl SHELXL file: sqz.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'

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 0.0000 0.5401(6) 0.5000 0.0297(16) Uani 1 2 d S T P
H1 H 0.0000 0.4573 0.5000 0.036 Uiso 1 2 calc R U P
C2 C 0.1206(5) 0.6001(4) 0.5209(2) 0.0229(10) Uani 1 1 d . . .
H2 H 0.2059 0.5592 0.5353 0.027 Uiso 1 1 calc R U .
C3 C 0.1195(5) 0.7210(4) 0.5212(2) 0.0174(9) Uani 1 1 d . . .
N4 N 0.0000 0.7815(4) 0.5000 0.0150(10) Uani 1 2 d S T P
C5 C 0.2482(5) 0.7897(4) 0.54403(19) 0.0170(8) Uani 1 1 d . . .
N6 N 0.3577(4) 0.7316(3) 0.56986(19) 0.0241(9) Uani 1 1 d . . .
C7 C 0.4778(5) 0.7922(4) 0.5902(2) 0.0235(10) Uani 1 1 d . . .
C8 C 0.6024(5) 0.7225(4) 0.6108(2) 0.0248(10) Uani 1 1 d . . .
H8 H 0.5921 0.6407 0.6158 0.030 Uiso 1 1 calc R U .
C9 C 0.7368(5) 0.7767(4) 0.6230(2) 0.0295(11) Uani 1 1 d . . .
H9 H 0.8195 0.7311 0.6360 0.035 Uiso 1 1 calc R U .
C10 C 0.7538(5) 0.8962(5) 0.6168(2) 0.0291(11) Uani 1 1 d . . .
C11 C 0.9027(5) 0.9455(5) 0.6191(3) 0.0329(12) Uani 1 1 d . . .
H11 H 0.9840 0.8989 0.6326 0.040 Uiso 1 1 calc R U .
C12 C 0.9267(6) 1.0565(5) 0.6023(3) 0.0336(13) Uani 1 1 d . . .
H12 H 1.0259 1.0839 0.5971 0.040 Uiso 1 1 calc R U .
C13 C 0.8041(6) 1.1332(5) 0.5924(2) 0.0316(12) Uani 1 1 d . . .
C14 C 0.8313(6) 1.2514(5) 0.5734(3) 0.0386(13) Uani 1 1 d . . .
H14 H 0.9305 1.2768 0.5657 0.046 Uiso 1 1 calc R U .
C15 C 0.7177(7) 1.3255(5) 0.5664(3) 0.0412(14) Uani 1 1 d . . .
H15 H 0.7352 1.3986 0.5473 0.049 Uiso 1 1 calc R U .
C16 C 0.5686(6) 1.2974(4) 0.5873(2) 0.0305(12) Uani 1 1 d . . .
C17 C 0.4559(7) 1.3840(5) 0.5875(3) 0.0404(14) Uani 1 1 d . . .
H17 H 0.4734 1.4560 0.5672 0.048 Uiso 1 1 calc R U .
C18 C 0.3243(7) 1.3660(4) 0.6159(3) 0.0357(12) Uani 1 1 d . . .
H18 H 0.2483 1.4235 0.6134 0.043 Uiso 1 1 calc R U .
C19 C 0.2973(6) 1.2591(4) 0.6504(2) 0.0251(7) Uani 1 1 d . . .
C20 C 0.1703(6) 1.2487(5) 0.6872(2) 0.0307(11) Uani 1 1 d . . .
H20 H 0.0958 1.3076 0.6861 0.037 Uiso 1 1 calc R U .
C21 C 0.1529(6) 1.1556(5) 0.7243(2) 0.0326(12) Uani 1 1 d . . .
H21 H 0.0651 1.1475 0.7485 0.039 Uiso 1 1 calc R U .
C22 C 0.2659(6) 1.0706(4) 0.7270(2) 0.0280(11) Uani 1 1 d . . .
H22 H 0.2559 1.0073 0.7548 0.034 Uiso 1 1 calc R U .
C23 C 0.3886(5) 1.0769(4) 0.6908(2) 0.0225(10) Uani 1 1 d . . .
H23 H 0.4623 1.0177 0.6937 0.027 Uiso 1 1 calc R U .
C24 C 0.4104(6) 1.1712(4) 0.6479(2) 0.0251(7) Uani 1 1 d . . .
C25 C 0.5439(5) 1.1848(4) 0.6118(2) 0.0223(10) Uani 1 1 d . . .
C26 C 0.6556(5) 1.0969(4) 0.6038(2) 0.0232(10) Uani 1 1 d . . .
C27 C 0.6324(5) 0.9705(4) 0.60420(19) 0.0185(9) Uani 1 1 d . . .
C28 C 0.4929(5) 0.9149(4) 0.58570(18) 0.0169(9) Uani 1 1 d . . .
C29 C 0.3702(5) 0.9731(4) 0.55620(19) 0.0165(9) Uani 1 1 d . . .
H29 H 0.3736 1.0553 0.5512 0.020 Uiso 1 1 calc R U .
C30 C 0.2513(5) 0.9143(4) 0.53556(19) 0.0188(9) Uani 1 1 d . . .
H30 H 0.1711 0.9536 0.5159 0.023 Uiso 1 1 calc R U .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 1.359(6) 4_556 ?
C1 C2 1.359(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9500 . ?
C3 N4 1.357(5) . ?
C3 C5 1.482(6) . ?
N4 C3 1.357(5) 4_556 ?
C5 N6 1.312(6) . ?
C5 C30 1.443(6) . ?
N6 C7 1.355(6) . ?
C7 C28 1.418(7) . ?
C7 C8 1.445(6) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(8) . ?
C9 H9 0.9500 . ?
C10 C27 1.409(7) . ?
C10 C11 1.449(7) . ?
C11 C12 1.343(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(8) . ?
C12 H12 0.9500 . ?
C13 C26 1.416(7) . ?
C13 C14 1.440(8) . ?
C14 C15 1.335(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(8) . ?
C15 H15 0.9500 . ?
C16 C25 1.416(6) . ?
C16 C17 1.417(8) . ?
C17 C18 1.346(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.459(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(7) . ?
C19 C24 1.430(7) . ?
C20 C21 1.348(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.353(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.443(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.439(7) . ?
C25 C26 1.432(7) . ?
C26 C27 1.466(7) . ?
C27 C28 1.460(6) . ?
C28 C29 1.438(6) . ?
C29 C30 1.338(6) . ?
C29 H29 0.9500 . ?
C30 H30 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
C2 C1 C2 119.0(6) 4_556 . ?
C2 C1 H1 120.5 4_556 . ?
C2 C1 H1 120.5 . . ?
C1 C2 C3 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
N4 C3 C2 121.1(4) . . ?
N4 C3 C5 117.1(4) . . ?
C2 C3 C5 121.9(4) . . ?
C3 N4 C3 118.4(5) 4_556 . ?
N6 C5 C30 123.0(4) . . ?
N6 C5 C3 117.0(4) . . ?
C30 C5 C3 120.0(4) . . ?
C5 N6 C7 118.2(4) . . ?
N6 C7 C28 124.3(4) . . ?
N6 C7 C8 115.5(4) . . ?
C28 C7 C8 119.8(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C27 122.2(5) . . ?
C9 C10 C11 119.0(5) . . ?
C27 C10 C11 118.7(5) . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C26 C13 C12 121.0(5) . . ?
C26 C13 C14 119.1(5) . . ?
C12 C13 C14 119.8(5) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C25 C16 C17 121.9(5) . . ?
C25 C16 C15 117.8(5) . . ?
C17 C16 C15 120.1(5) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C24 122.6(5) . . ?
C20 C19 C18 120.1(5) . . ?
C24 C19 C18 117.2(5) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C25 122.2(4) . . ?
C19 C24 C23 114.2(4) . . ?
C25 C24 C23 123.1(4) . . ?
C16 C25 C26 119.2(4) . . ?
C16 C25 C24 115.7(4) . . ?
C26 C25 C24 124.8(4) . . ?
C13 C26 C25 118.1(5) . . ?
C13 C26 C27 115.2(4) . . ?
C25 C26 C27 126.7(4) . . ?
C10 C27 C28 116.6(4) . . ?
C10 C27 C26 119.4(4) . . ?
C28 C27 C26 123.6(4) . . ?
C7 C28 C29 114.8(4) . . ?
C7 C28 C27 119.9(4) . . ?
C29 C28 C27 125.0(4) . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C5 118.2(4) . . ?
C29 C30 H30 120.9 . . ?
C5 C30 H30 120.9 . . ?

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
C2 C1 C2 C3 0.5(3) 4_556 . . . ?
C1 C2 C3 N4 -1.0(7) . . . . ?
C1 C2 C3 C5 179.5(4) . . . . ?
C2 C3 N4 C3 0.5(3) . . . 4_556 ?
C5 C3 N4 C3 -179.9(4) . . . 4_556 ?
N4 C3 C5 N6 173.7(4) . . . . ?
C2 C3 C5 N6 -6.7(6) . . . . ?
N4 C3 C5 C30 -8.4(6) . . . . ?
C2 C3 C5 C30 171.2(4) . . . . ?
C30 C5 N6 C7 1.0(6) . . . . ?
C3 C5 N6 C7 178.9(4) . . . . ?
C5 N6 C7 C28 0.3(7) . . . . ?
C5 N6 C7 C8 -172.2(4) . . . . ?
N6 C7 C8 C9 169.9(4) . . . . ?
C28 C7 C8 C9 -3.0(7) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C27 7.0(8) . . . . ?
C8 C9 C10 C11 -168.7(5) . . . . ?
C9 C10 C11 C12 167.9(5) . . . . ?
C27 C10 C11 C12 -8.0(7) . . . . ?
C10 C11 C12 C13 11.0(8) . . . . ?
C11 C12 C13 C26 4.3(8) . . . . ?
C11 C12 C13 C14 -178.9(5) . . . . ?
C26 C13 C14 C15 -0.3(8) . . . . ?
C12 C13 C14 C15 -177.1(5) . . . . ?
C13 C14 C15 C16 10.6(9) . . . . ?
C14 C15 C16 C25 -4.2(8) . . . . ?
C14 C15 C16 C17 170.7(6) . . . . ?
C25 C16 C17 C18 5.9(9) . . . . ?
C15 C16 C17 C18 -168.9(6) . . . . ?
C16 C17 C18 C19 3.6(9) . . . . ?
C17 C18 C19 C20 170.2(5) . . . . ?
C17 C18 C19 C24 -5.6(8) . . . . ?
C24 C19 C20 C21 2.8(7) . . . . ?
C18 C19 C20 C21 -172.8(5) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C21 C22 C23 -3.4(8) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C20 C19 C24 C25 -177.4(4) . . . . ?
C18 C19 C24 C25 -1.7(7) . . . . ?
C20 C19 C24 C23 -5.5(6) . . . . ?
C18 C19 C24 C23 170.2(4) . . . . ?
C22 C23 C24 C19 3.9(6) . . . . ?
C22 C23 C24 C25 175.7(4) . . . . ?
C17 C16 C25 C26 172.7(5) . . . . ?
C15 C16 C25 C26 -12.4(7) . . . . ?
C17 C16 C25 C24 -12.4(7) . . . . ?
C15 C16 C25 C24 162.4(5) . . . . ?
C19 C24 C25 C16 10.3(7) . . . . ?
C23 C24 C25 C16 -160.9(4) . . . . ?
C19 C24 C25 C26 -175.2(4) . . . . ?
C23 C24 C25 C26 13.7(7) . . . . ?
C12 C13 C26 C25 160.7(4) . . . . ?
C14 C13 C26 C25 -16.1(7) . . . . ?
C12 C13 C26 C27 -21.2(7) . . . . ?
C14 C13 C26 C27 162.0(4) . . . . ?
C16 C25 C26 C13 22.4(7) . . . . ?
C24 C25 C26 C13 -152.0(4) . . . . ?
C16 C25 C26 C27 -155.4(5) . . . . ?
C24 C25 C26 C27 30.2(7) . . . . ?
C9 C10 C27 C28 -12.0(7) . . . . ?
C11 C10 C27 C28 163.7(4) . . . . ?
C9 C10 C27 C26 174.3(4) . . . . ?
C11 C10 C27 C26 -9.9(6) . . . . ?
C13 C26 C27 C10 23.8(6) . . . . ?
C25 C26 C27 C10 -158.4(4) . . . . ?
C13 C26 C27 C28 -149.4(4) . . . . ?
C25 C26 C27 C28 28.5(7) . . . . ?
N6 C7 C28 C29 -1.1(7) . . . . ?
C8 C7 C28 C29 171.1(4) . . . . ?
N6 C7 C28 C27 -174.7(4) . . . . ?
C8 C7 C28 C27 -2.4(6) . . . . ?
C10 C27 C28 C7 9.6(6) . . . . ?
C26 C27 C28 C7 -177.0(4) . . . . ?
C10 C27 C28 C29 -163.2(4) . . . . ?
C26 C27 C28 C29 10.1(7) . . . . ?
C7 C28 C29 C30 0.7(6) . . . . ?
C27 C28 C29 C30 173.9(4) . . . . ?
C28 C29 C30 C5 0.4(6) . . . . ?
N6 C5 C30 C29 -1.4(6) . . . . ?
C3 C5 C30 C29 -179.2(4) . . . . ?

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#===END OF CIF FILE FOR COMPOUND 3 : P_HI103                                 #
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