# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1415237'
_audit_update_record             
;
2015-07-25 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 Cl4 N6 O30 Zn'
_chemical_formula_weight         1628.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3279(12)
_cell_length_b                   12.8597(9)
_cell_length_c                   13.1221(9)
_cell_angle_alpha                104.215(6)
_cell_angle_beta                 100.333(7)
_cell_angle_gamma                105.122(7)
_cell_volume                     1879.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4370
_cell_measurement_theta_min      1.9790
_cell_measurement_theta_max      27.6080

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2907
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.1383
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_reflns_number            10473
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             7861
_reflns_number_gt                5461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1502P)²+1.4160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7861
_refine_ls_number_parameters     489
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2735
_refine_ls_wR_factor_gt          0.2386
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_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_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 0.5000 0.5000 0.5000 0.0539(3) Uani 1 2 d S . P . .
Cl3 Cl 0.63349(14) 0.36341(12) 1.02623(11) 0.0783(4) Uani 1 1 d . . . . .
Cl7 Cl 0.9451(2) 0.20561(17) 0.27892(15) 0.1092(6) Uani 1 1 d . . . . .
O2 O 0.4656(3) 0.3883(2) 0.5874(2) 0.0571(8) Uani 1 1 d . . . . .
O1 O 0.5782(2) 0.1201(2) 0.4213(2) 0.0455(6) Uani 1 1 d . . . . .
O3 O 0.4781(3) 0.6210(3) 0.6297(3) 0.0654(9) Uani 1 1 d D . . . .
H3 H 0.416(2) 0.636(5) 0.636(3) 0.098 Uiso 1 1 d D U . . .
N3 N 0.5322(3) 0.4876(3) 0.7670(3) 0.0490(8) Uani 1 1 d . . . . .
H3A H 0.5217 0.4868 0.8299 0.059 Uiso 1 1 calc R U . . .
O4 O 0.6688(3) 0.5569(4) 0.5878(3) 0.0774(10) Uani 1 1 d D . . . .
H4 H 0.727(2) 0.563(7) 0.561(3) 0.116 Uiso 1 1 d D U . . .
C13 C 0.4600(3) 0.0945(3) 0.3862(3) 0.0400(8) Uani 1 1 d . . . . .
N1 N 0.2422(3) -0.0215(3) 0.1250(3) 0.0552(9) Uani 1 1 d . . . . .
C6 C 0.5704(3) 0.1911(3) 0.6073(3) 0.0391(8) Uani 1 1 d . . . . .
C1 C 0.6344(3) 0.1711(3) 0.5293(3) 0.0411(8) Uani 1 1 d . . . . .
C20 C 0.4663(3) 0.3977(3) 0.6833(3) 0.0426(8) Uani 1 1 d . . . . .
C19 C 0.3919(3) 0.3010(3) 0.7102(3) 0.0403(8) Uani 1 1 d . . . . .
C14 C 0.3821(3) 0.1901(3) 0.6536(3) 0.0385(7) Uani 1 1 d . . . . .
C12 C 0.4131(3) 0.0468(3) 0.2770(3) 0.0445(8) Uani 1 1 d . . . . .
H12 H 0.4599 0.0291 0.2316 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4495(3) 0.1664(3) 0.5723(3) 0.0384(7) Uani 1 1 d . . . . .
C11 C 0.2926(4) 0.0242(3) 0.2326(3) 0.0461(9) Uani 1 1 d . . . . .
C8 C 0.3939(3) 0.1187(3) 0.4612(3) 0.0392(8) Uani 1 1 d . . . . .
N2 N 0.9343(3) 0.2969(4) 0.6935(3) 0.0701(12) Uani 1 1 d . . . . .
C5 C 0.6362(3) 0.2405(3) 0.7170(3) 0.0458(8) Uani 1 1 d . . . . .
H5 H 0.5975 0.2502 0.7715 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8179(4) 0.2591(4) 0.6648(4) 0.0552(10) Uani 1 1 d . . . . .
C18 C 0.3314(3) 0.3196(4) 0.7893(3) 0.0485(9) Uani 1 1 d . . . . .
H18 H 0.3371 0.3932 0.8266 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2251(4) 0.0524(4) 0.3068(3) 0.0518(10) Uani 1 1 d . . . . .
H10 H 0.1461 0.0397 0.2800 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3125(3) 0.1015(3) 0.6782(3) 0.0475(9) Uani 1 1 d . . . . .
H15 H 0.3055 0.0275 0.6409 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7542(4) 0.2740(4) 0.7453(3) 0.0527(10) Uani 1 1 d . . . . .
H4A H 0.7944 0.3073 0.8183 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2632(4) 0.2297(4) 0.8125(3) 0.0529(10) Uani 1 1 d . . . . .
H17 H 0.2238 0.2428 0.8661 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2741(3) 0.0971(4) 0.4152(3) 0.0495(9) Uani 1 1 d . . . . .
H9 H 0.2276 0.1143 0.4610 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7530(3) 0.2040(4) 0.5556(3) 0.0515(10) Uani 1 1 d . . . . .
H2 H 0.7912 0.1899 0.5013 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2532(4) 0.1205(4) 0.7568(4) 0.0535(10) Uani 1 1 d . . . . .
H16 H 0.2066 0.0598 0.7721 0.064 Uiso 1 1 calc R U . . .
O5 O 0.7678(4) 0.6010(5) 0.9247(4) 0.1125(16) Uani 1 1 d . . . . .
H5A H 0.7321 0.5473 0.9418 0.169 Uiso 1 1 calc R U . . .
C27 C 0.3056(5) -0.0595(5) 0.0472(4) 0.0704(14) Uani 1 1 d . . . . .
H27A H 0.2526 -0.1239 -0.0125 0.085 Uiso 1 1 calc R U . . .
H27B H 0.3659 -0.0842 0.0827 0.085 Uiso 1 1 calc R U . . .
C21 C 0.6210(4) 0.5885(4) 0.7645(4) 0.0581(11) Uani 1 1 d . . . . .
C31 C 1.0021(4) 0.3719(5) 0.8038(5) 0.0750(15) Uani 1 1 d . . . . .
H31A H 1.0814 0.3697 0.8156 0.090 Uiso 1 1 calc R U . . .
H31B H 0.9687 0.3441 0.8573 0.090 Uiso 1 1 calc R U . . .
C26 C 0.0351(6) -0.1405(6) 0.0763(5) 0.098(2) Uani 1 1 d . . . . .
H26A H 0.0481 -0.2036 0.0292 0.148 Uiso 1 1 calc R U . . .
H26B H -0.0428 -0.1407 0.0500 0.148 Uiso 1 1 calc R U . . .
H26C H 0.0459 -0.1464 0.1487 0.148 Uiso 1 1 calc R U . . .
C25 C 0.1199(4) -0.0322(5) 0.0777(4) 0.0656(13) Uani 1 1 d . . . . .
H25A H 0.1114 -0.0287 0.0038 0.079 Uiso 1 1 calc R U . . .
H25B H 0.1015 0.0312 0.1195 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5654(5) 0.6708(4) 0.7292(4) 0.0675(13) Uani 1 1 d D . . . .
H23A H 0.5315 0.7026 0.7856 0.081 Uiso 1 1 calc R U . . .
H23B H 0.6255 0.7325 0.7222 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6924(6) 0.6506(5) 0.8846(5) 0.0800(16) Uani 1 1 d . . . . .
H24A H 0.7360 0.7273 0.8903 0.096 Uiso 1 1 calc R U . . .
H24B H 0.6386 0.6553 0.9299 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7031(4) 0.5564(5) 0.6980(4) 0.0677(13) Uani 1 1 d D . . . .
H22A H 0.7810 0.6092 0.7323 0.081 Uiso 1 1 calc R U . . .
H22B H 0.7052 0.4815 0.6978 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3607(6) 0.0333(7) 0.0025(5) 0.098(2) Uani 1 1 d . . . . .
H28A H 0.4049 0.0065 -0.0452 0.147 Uiso 1 1 calc R U . . .
H28B H 0.4112 0.0981 0.0616 0.147 Uiso 1 1 calc R U . . .
H28C H 0.3008 0.0541 -0.0372 0.147 Uiso 1 1 calc R U . . .
C30 C 1.0027(7) 0.1529(9) 0.5798(7) 0.124(3) Uani 1 1 d . . . . .
H30A H 1.0375 0.1400 0.5200 0.186 Uiso 1 1 calc R U . . .
H30B H 0.9247 0.1013 0.5589 0.186 Uiso 1 1 calc R U . . .
H30C H 1.0475 0.1408 0.6410 0.186 Uiso 1 1 calc R U . . .
C29 C 1.0000(5) 0.2732(7) 0.6107(5) 0.096(2) Uani 1 1 d . . . . .
H29A H 1.0792 0.3246 0.6389 0.115 Uiso 1 1 calc R U . . .
H29B H 0.9648 0.2882 0.5458 0.115 Uiso 1 1 calc R U . . .
C32 C 1.0038(7) 0.4915(7) 0.8199(8) 0.130(3) Uani 1 1 d . . . . .
H32A H 1.0328 0.5180 0.7646 0.195 Uiso 1 1 calc R U . . .
H32B H 1.0533 0.5383 0.8903 0.195 Uiso 1 1 calc R U . . .
H32C H 0.9263 0.4950 0.8151 0.195 Uiso 1 1 calc R U . . .
O8 O 0.8418(8) 0.1735(7) 0.3087(9) 0.212(4) Uani 1 1 d . . . . .
O6 O 0.8310(8) 0.5296(12) 0.4986(9) 0.302(8) Uani 1 1 d . . . . .
O7 O 0.5847(7) 0.4405(5) 0.9925(5) 0.155(3) Uani 1 1 d . . . . .
O9 O 0.6739(9) 0.4073(8) 1.1396(4) 0.192(4) Uani 1 1 d . . . . .
O10 O 0.7289(5) 0.3572(8) 0.9873(5) 0.188(4) Uani 1 1 d . . . . .
O11 O 0.5515(7) 0.2580(6) 0.9845(10) 0.225(5) Uani 1 1 d . . . . .
O12 O 0.9666(9) 0.1053(10) 0.2550(18) 0.363(12) Uani 1 1 d . . . . .
O15 O 0.7153(6) 0.3412(7) 0.3212(5) 0.141(2) Uani 1 1 d G . . . .
H15A H 0.7297 0.4092 0.3205 0.212 Uiso 1 1 d G U . . .
H15B H 0.7672 0.3152 0.3008 0.212 Uiso 1 1 d G U . . .
O13 O 0.9517(17) 0.2347(10) 0.1909(7) 0.321(9) Uani 1 1 d . . . . .
O14 O 1.0150(17) 0.2861(13) 0.3507(8) 0.437(16) 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 O4 2.031(4) . ?
Zn1 O4 2.031(4) 2_666 ?
Zn1 O2 2.055(3) 2_666 ?
Zn1 O2 2.055(3) . ?
Zn1 O3 2.115(3) . ?
Zn1 O3 2.115(3) 2_666 ?
Cl3 O11 1.372(7) . ?
Cl3 O10 1.377(6) . ?
Cl3 O9 1.398(6) . ?
Cl3 O7 1.404(6) . ?
Cl7 O14 1.211(10) . ?
Cl7 O13 1.307(9) . ?
Cl7 O12 1.357(11) . ?
Cl7 O8 1.389(8) . ?
O2 C20 1.232(4) . ?
O1 C1 1.369(4) . ?
O1 C13 1.371(4) . ?
O3 C23 1.414(6) . ?
N3 C20 1.330(5) . ?
N3 C21 1.475(5) . ?
O4 C22 1.434(6) . ?
C13 C12 1.360(5) . ?
C13 C8 1.414(5) . ?
N1 C11 1.346(5) . ?
N1 C27 1.461(6) . ?
N1 C25 1.480(6) . ?
C6 C7 1.403(5) . ?
C6 C5 1.413(5) . ?
C6 C1 1.415(5) . ?
C1 C2 1.364(5) . ?
C20 C19 1.501(5) . ?
C19 C18 1.393(5) . ?
C19 C14 1.399(5) . ?
C14 C15 1.381(5) . ?
C14 C7 1.488(5) . ?
C12 C11 1.419(6) . ?
C7 C8 1.398(5) . ?
C11 C10 1.431(6) . ?
C8 C9 1.418(5) . ?
N2 C3 1.338(5) . ?
N2 C31 1.478(6) . ?
N2 C29 1.486(7) . ?
C5 C4 1.356(6) . ?
C3 C2 1.410(6) . ?
C3 C4 1.430(6) . ?
C18 C17 1.376(6) . ?
C10 C9 1.351(5) . ?
C15 C16 1.378(6) . ?
C17 C16 1.377(6) . ?
O5 C24 1.359(8) . ?
C27 C28 1.515(9) . ?
C21 C23 1.520(7) . ?
C21 C22 1.521(7) . ?
C21 C24 1.553(7) . ?
C31 C32 1.495(10) . ?
C26 C25 1.501(8) . ?
C30 C29 1.512(12) . ?

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
O4 Zn1 O4 180.0 . 2_666 ?
O4 Zn1 O2 91.52(14) . 2_666 ?
O4 Zn1 O2 88.48(14) 2_666 2_666 ?
O4 Zn1 O2 88.48(14) . . ?
O4 Zn1 O2 91.52(14) 2_666 . ?
O2 Zn1 O2 180.00(10) 2_666 . ?
O4 Zn1 O3 84.39(15) . . ?
O4 Zn1 O3 95.61(15) 2_666 . ?
O2 Zn1 O3 93.28(12) 2_666 . ?
O2 Zn1 O3 86.72(12) . . ?
O4 Zn1 O3 95.61(15) . 2_666 ?
O4 Zn1 O3 84.39(15) 2_666 2_666 ?
O2 Zn1 O3 86.72(12) 2_666 2_666 ?
O2 Zn1 O3 93.28(12) . 2_666 ?
O3 Zn1 O3 180.0 . 2_666 ?
O11 Cl3 O10 107.4(5) . . ?
O11 Cl3 O9 116.9(7) . . ?
O10 Cl3 O9 106.6(5) . . ?
O11 Cl3 O7 108.1(5) . . ?
O10 Cl3 O7 112.0(6) . . ?
O9 Cl3 O7 105.9(4) . . ?
O14 Cl7 O13 103.3(8) . . ?
O14 Cl7 O12 119.2(14) . . ?
O13 Cl7 O12 102.1(11) . . ?
O14 Cl7 O8 109.8(10) . . ?
O13 Cl7 O8 123.4(10) . . ?
O12 Cl7 O8 100.0(6) . . ?
C20 O2 Zn1 134.8(2) . . ?
C1 O1 C13 120.5(3) . . ?
C23 O3 Zn1 120.3(3) . . ?
C20 N3 C21 127.6(3) . . ?
C22 O4 Zn1 122.9(3) . . ?
C12 C13 O1 115.9(3) . . ?
C12 C13 C8 123.6(3) . . ?
O1 C13 C8 120.5(3) . . ?
C11 N1 C27 122.3(4) . . ?
C11 N1 C25 121.9(4) . . ?
C27 N1 C25 115.8(4) . . ?
C7 C6 C5 124.5(3) . . ?
C7 C6 C1 119.4(3) . . ?
C5 C6 C1 116.0(3) . . ?
C2 C1 O1 116.6(3) . . ?
C2 C1 C6 123.0(3) . . ?
O1 C1 C6 120.4(3) . . ?
O2 C20 N3 124.4(4) . . ?
O2 C20 C19 119.1(3) . . ?
N3 C20 C19 116.5(3) . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 C20 121.2(3) . . ?
C14 C19 C20 119.2(3) . . ?
C15 C14 C19 118.8(3) . . ?
C15 C14 C7 119.7(3) . . ?
C19 C14 C7 121.4(3) . . ?
C13 C12 C11 119.8(3) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 C14 120.9(3) . . ?
C6 C7 C14 119.7(3) . . ?
N1 C11 C12 122.1(4) . . ?
N1 C11 C10 120.5(4) . . ?
C12 C11 C10 117.4(3) . . ?
C7 C8 C13 119.6(3) . . ?
C7 C8 C9 124.6(3) . . ?
C13 C8 C9 115.7(3) . . ?
C3 N2 C31 122.2(4) . . ?
C3 N2 C29 120.2(4) . . ?
C31 N2 C29 117.3(4) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C3 C2 122.2(4) . . ?
N2 C3 C4 120.5(4) . . ?
C2 C3 C4 117.3(4) . . ?
C17 C18 C19 120.3(4) . . ?
C9 C10 C11 121.2(4) . . ?
C16 C15 C14 121.3(4) . . ?
C5 C4 C3 121.2(4) . . ?
C18 C17 C16 120.2(4) . . ?
C10 C9 C8 122.2(4) . . ?
C1 C2 C3 120.3(4) . . ?
C17 C16 C15 119.8(4) . . ?
N1 C27 C28 111.8(5) . . ?
N3 C21 C23 111.1(4) . . ?
N3 C21 C22 111.6(4) . . ?
C23 C21 C22 113.6(4) . . ?
N3 C21 C24 105.8(4) . . ?
C23 C21 C24 105.7(4) . . ?
C22 C21 C24 108.5(4) . . ?
N2 C31 C32 112.1(5) . . ?
N1 C25 C26 112.8(5) . . ?
O3 C23 C21 113.7(4) . . ?
O5 C24 C21 114.9(5) . . ?
O4 C22 C21 112.5(4) . . ?
N2 C29 C30 113.3(6) . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4

