# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_TRL_50M_1
_audit_block_doi                 10.5517/cc1k0zvd
_database_code_depnum_ccdc_archive 'CCDC 1430924'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 Cl2 N6 O6 Zn'
_chemical_formula_weight         867.03

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'
Zn Zn 0.2839 1.4301 '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'

_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                   11.3465(9)
_cell_length_b                   12.7466(11)
_cell_length_c                   15.1169(13)
_cell_angle_alpha                105.715(3)
_cell_angle_beta                 93.520(3)
_cell_angle_gamma                97.969(2)
_cell_volume                     2073.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6614
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_T_max  0.8603
_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                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28114
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9174
_reflns_number_gt                5905
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1856P)²+0.5839P] 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         9174
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2731
_refine_ls_wR_factor_gt          0.2478
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51303(4) 0.76369(4) 0.52243(4) 0.0443(2) Uani 1 1 d . . . . .
O5 O 0.5838(3) 0.7893(2) 0.4149(2) 0.0473(8) Uani 1 1 d . . . . .
O3 O 0.3531(3) 0.6740(2) 0.4872(2) 0.0486(8) Uani 1 1 d . . . . .
C25 C 0.1149(4) 0.5941(4) 0.4319(4) 0.0520(12) Uani 1 1 d . . . . .
H25 H 0.1601 0.5551 0.4610 0.062 Uiso 1 1 calc R U . . .
O4 O 0.3337(3) 0.8435(2) 0.4863(2) 0.0487(8) Uani 1 1 d . . . . .
N4 N 0.6021(3) 0.7029(3) 0.6186(3) 0.0419(9) Uani 1 1 d . . . . .
C17 C 0.0946(3) 0.9314(3) 0.3360(3) 0.0413(10) Uani 1 1 d . . . . .
N3 N 0.5582(3) 0.9071(3) 0.6337(3) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.8036(4) 0.8450(4) 0.9296(3) 0.0579(11) Uani 1 1 d . . . . .
C16 C 0.0984(4) 1.0437(3) 0.3822(3) 0.0423(10) Uani 1 1 d . . . . .
N5 N 0.1412(3) 0.8655(3) 0.3855(3) 0.0444(9) Uani 1 1 d . . . . .
H5A H 0.2067 0.8949 0.4205 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6900(4) 0.7780(4) 0.2526(4) 0.0454(11) Uani 1 1 d . . . . .
H36 H 0.6877 0.8464 0.2940 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6411(3) 0.7793(3) 0.6991(3) 0.0374(9) Uani 1 1 d . . . . .
O6 O 0.5918(3) 0.6139(2) 0.4039(2) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.7213(4) 0.9519(4) 0.8618(3) 0.0438(10) Uani 1 1 d . . . . .
C14 C 0.1430(4) 1.0875(4) 0.4834(4) 0.0545(12) Uani 1 1 d . . . . .
H14A H 0.1032 1.0412 0.5167 0.082 Uiso 1 1 calc R U . . .
H14B H 0.1266 1.1614 0.5068 0.082 Uiso 1 1 calc R U . . .
H14C H 0.2277 1.0880 0.4913 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6581(4) 0.9792(4) 0.7870(3) 0.0429(10) Uani 1 1 d . . . . .
N1 N 0.7677(4) 1.0216(4) 0.9426(3) 0.0630(12) Uani 1 1 d . . . . .
C8 C 0.6190(3) 0.8925(3) 0.7076(3) 0.0371(9) Uani 1 1 d . . . . .
C6 C 0.6187(4) 0.5986(4) 0.6092(4) 0.0498(12) Uani 1 1 d . . . . .
H6 H 0.5905 0.5454 0.5537 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6354(4) 1.0838(4) 0.7887(4) 0.0481(11) Uani 1 1 d . . . . .
H10 H 0.6617 1.1432 0.8405 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7022(4) 0.7526(4) 0.7712(4) 0.0449(11) Uani 1 1 d . . . . .
C2 C 0.7425(4) 0.8436(4) 0.8535(3) 0.0454(10) Uani 1 1 d . . . . .
C11 C 0.5735(4) 1.0989(4) 0.7129(4) 0.0503(12) Uani 1 1 d . . . . .
H11 H 0.5575 1.1684 0.7128 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7190(4) 0.6438(4) 0.7608(4) 0.0536(12) Uani 1 1 d . . . . .
H4 H 0.7583 0.6238 0.8080 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5358(4) 1.0086(4) 0.6373(4) 0.0484(11) Uani 1 1 d . . . . .
H12 H 0.4928 1.0186 0.5867 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6755(4) 0.5672(4) 0.6780(4) 0.0546(13) Uani 1 1 d . . . . .
H5 H 0.6848 0.4937 0.6687 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0954(4) 0.7591(3) 0.3854(3) 0.0421(10) Uani 1 1 d . . . . .
C42 C 0.6073(4) 0.6937(3) 0.3695(3) 0.0414(10) Uani 1 1 d . . . . .
C26 C 0.1653(4) 0.7000(3) 0.4289(3) 0.0422(10) Uani 1 1 d . . . . .
C27 C 0.2904(4) 0.7432(3) 0.4699(3) 0.0410(10) Uani 1 1 d . . . . .
C22 C -0.0207(4) 0.7087(4) 0.3450(4) 0.0476(11) Uani 1 1 d . . . . .
H22 H -0.0671 0.7461 0.3151 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6501(4) 0.6824(3) 0.2768(3) 0.0415(10) Uani 1 1 d . . . . .
C40 C 0.6520(4) 0.5791(4) 0.2135(4) 0.0473(11) Uani 1 1 d . . . . .
C31 C 0.6093(4) 0.1814(4) 0.1490(4) 0.0541(13) Uani 1 1 d . . . . .
C28 C 0.7079(5) 0.3174(4) 0.3012(4) 0.0619(14) Uani 1 1 d . . . . .
H28A H 0.7638 0.3842 0.3103 0.093 Uiso 1 1 calc R U . . .
H28B H 0.7508 0.2579 0.3027 0.093 Uiso 1 1 calc R U . . .
H28C H 0.6558 0.3270 0.3495 0.093 Uiso 1 1 calc R U . . .
C24 C 0.0010(4) 0.5467(4) 0.3931(4) 0.0598(14) Uani 1 1 d . . . . .
H24 H -0.0308 0.4766 0.3961 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5918(4) 0.3744(4) 0.1787(4) 0.0510(12) Uani 1 1 d . . . . .
C30 C 0.6343(4) 0.2905(4) 0.2082(4) 0.0480(11) Uani 1 1 d . . . . .
C20 C 0.0137(4) 1.0678(5) 0.2403(5) 0.0622(16) Uani 1 1 d . . . . .
H20 H -0.0133 1.1133 0.2074 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0566(4) 1.1127(4) 0.3325(4) 0.0523(13) Uani 1 1 d . . . . .
C39 C 0.6968(5) 0.5761(4) 0.1294(4) 0.0558(13) Uani 1 1 d . . . . .
H39 H 0.7001 0.5081 0.0878 0.067 Uiso 1 1 calc R U . . .
C23 C -0.0661(4) 0.6048(4) 0.3492(4) 0.0571(14) Uani 1 1 d . . . . .
H23 H -0.1432 0.5727 0.3222 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5242(5) 0.3513(4) 0.0941(4) 0.0592(13) Uani 1 1 d . . . . .
H34 H 0.4937 0.4077 0.0768 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0512(4) 0.8892(4) 0.2427(3) 0.0475(11) Uani 1 1 d . . . . .
H18 H 0.0504 0.8150 0.2127 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7323(4) 0.7736(4) 0.1696(4) 0.0543(13) Uani 1 1 d . . . . .
H37 H 0.7586 0.8384 0.1545 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0100(4) 0.9561(5) 0.1954(4) 0.0568(13) Uani 1 1 d . . . . .
H19 H -0.0203 0.9275 0.1336 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5433(5) 0.1623(4) 0.0650(4) 0.0631(15) Uani 1 1 d . . . . .
H32 H 0.5259 0.0904 0.0264 0.076 Uiso 1 1 calc R U . . .
C29 C 0.6568(5) 0.0901(4) 0.1747(5) 0.0695(17) Uani 1 1 d . . . . .
H29A H 0.6215 0.0210 0.1314 0.104 Uiso 1 1 calc R U . . .
H29B H 0.6376 0.0899 0.2357 0.104 Uiso 1 1 calc R U . . .
H29C H 0.7421 0.1000 0.1738 0.104 Uiso 1 1 calc R U . . .
C38 C 0.7360(5) 0.6702(4) 0.1066(4) 0.0594(13) Uani 1 1 d . . . . .
H38 H 0.7651 0.6663 0.0498 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5018(5) 0.2454(4) 0.0354(4) 0.0647(15) Uani 1 1 d . . . . .
H33 H 0.4597 0.2303 -0.0226 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0563(6) 1.2332(5) 0.3785(5) 0.0767(19) Uani 1 1 d . . . . .
H13A H 0.0052 1.2405 0.4274 0.115 Uiso 1 1 calc R U . . .
H13B H 0.0274 1.2673 0.3339 0.115 Uiso 1 1 calc R U . . .
H13C H 0.1362 1.2687 0.4036 0.115 Uiso 1 1 calc R U . . .
N6 N 0.6156(4) 0.4834(3) 0.2387(3) 0.0554(11) Uani 1 1 d . . . . .
H6A H 0.6067 0.4911 0.2961 0.066 Uiso 1 1 calc R U . . .
O1 O 0.8214(4) 0.9553(4) 0.9886(3) 0.0760(12) Uani 1 1 d . . . . .
O2 O 0.8482(6) 0.7838(4) 0.9585(4) 0.1061(17) Uani 1 1 d . . . . .
C43 C 0.8954(15) 0.2866(19) 0.0670(10) 0.245(10) Uani 1 1 d . . . . .
Cl5 Cl 0.9502(3) 0.3702(4) 0.1699(3) 0.1915(17) Uani 1 1 d . . . . .
Cl6 Cl 0.8976(8) 0.3234(5) -0.0282(4) 0.348(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
Zn1 O5 1.942(4) . ?
Zn1 O3 1.964(3) . ?
Zn1 N4 2.094(4) . ?
Zn1 N3 2.099(4) . ?
O5 C42 1.298(5) . ?
O3 C27 1.276(5) . ?
C25 C24 1.370(6) . ?
C25 C26 1.405(6) . ?
C25 H25 0.9300 . ?
O4 C27 1.255(5) . ?
N4 C6 1.339(5) . ?
N4 C7 1.340(5) . ?
C17 C18 1.397(7) . ?
C17 N5 1.402(5) . ?
C17 C16 1.406(6) . ?
N3 C12 1.340(5) . ?
N3 C8 1.346(6) . ?
N2 O2 1.150(6) . ?
N2 C2 1.301(6) . ?
N2 O1 1.426(6) . ?
C16 C15 1.412(7) . ?
C16 C14 1.508(7) . ?
N5 C21 1.382(5) . ?
N5 H5A 0.8600 . ?
C36 C37 1.361(8) . ?
C36 C41 1.390(6) . ?
C36 H36 0.9300 . ?
C7 C3 1.400(6) . ?
C7 C8 1.472(6) . ?
O6 C42 1.258(5) . ?
C1 N1 1.327(6) . ?
C1 C2 1.407(7) . ?
C1 C9 1.449(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 C10 1.386(6) . ?
C9 C8 1.392(6) . ?
N1 O1 1.406(6) . ?
C6 C5 1.368(7) . ?
C6 H6 0.9300 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C3 C4 1.394(6) . ?
C3 C2 1.450(7) . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C21 C22 1.405(6) . ?
C21 C26 1.414(6) . ?
C42 C41 1.489(7) . ?
C26 C27 1.481(5) . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C41 C40 1.407(6) . ?
C40 N6 1.391(6) . ?
C40 C39 1.391(7) . ?
C31 C32 1.378(8) . ?
C31 C30 1.415(6) . ?
C31 C29 1.480(7) . ?
C28 C30 1.520(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 C23 1.389(7) . ?
C24 H24 0.9300 . ?
C35 C34 1.386(8) . ?
C35 C30 1.396(7) . ?
C35 N6 1.418(6) . ?
C20 C15 1.384(8) . ?
C20 C19 1.395(8) . ?
C20 H20 0.9300 . ?
C15 C13 1.505(7) . ?
C39 C38 1.360(7) . ?
C39 H39 0.9300 . ?
C23 H23 0.9300 . ?
C34 C33 1.379(7) . ?
C34 H34 0.9300 . ?
C18 C19 1.363(7) . ?
C18 H18 0.9300 . ?
C37 C38 1.410(7) . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C32 C33 1.383(8) . ?
C32 H32 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N6 H6A 0.8600 . ?
C43 Cl6 1.630(19) . ?
C43 Cl5 1.656(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O3 111.00(14) . . ?
O5 Zn1 N4 122.85(14) . . ?
O3 Zn1 N4 107.31(13) . . ?
O5 Zn1 N3 109.03(13) . . ?
O3 Zn1 N3 125.35(14) . . ?
N4 Zn1 N3 79.12(14) . . ?
C42 O5 Zn1 104.7(3) . . ?
C27 O3 Zn1 102.1(3) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C6 N4 C7 118.8(4) . . ?
C6 N4 Zn1 127.4(3) . . ?
C7 N4 Zn1 113.7(3) . . ?
C18 C17 N5 121.6(4) . . ?
C18 C17 C16 120.7(4) . . ?
N5 C17 C16 117.6(4) . . ?
C12 N3 C8 118.5(4) . . ?
C12 N3 Zn1 127.4(3) . . ?
C8 N3 Zn1 114.1(3) . . ?
O2 N2 C2 137.4(6) . . ?
O2 N2 O1 115.0(5) . . ?
C2 N2 O1 107.6(4) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 C14 120.1(4) . . ?
C15 C16 C14 121.3(4) . . ?
C21 N5 C17 128.2(4) . . ?
C21 N5 H5A 115.9 . . ?
C17 N5 H5A 115.9 . . ?
C37 C36 C41 121.3(5) . . ?
C37 C36 H36 119.3 . . ?
C41 C36 H36 119.3 . . ?
N4 C7 C3 121.2(4) . . ?
N4 C7 C8 117.2(4) . . ?
C3 C7 C8 121.5(4) . . ?
N1 C1 C2 112.3(4) . . ?
N1 C1 C9 126.4(5) . . ?
C2 C1 C9 121.3(4) . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C1 125.1(4) . . ?
C8 C9 C1 116.3(4) . . ?
C1 N1 O1 103.9(4) . . ?
N3 C8 C9 121.9(4) . . ?
N3 C8 C7 115.8(4) . . ?
C9 C8 C7 122.3(4) . . ?
N4 C6 C5 122.6(4) . . ?
N4 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C4 C3 C7 119.5(4) . . ?
C4 C3 C2 124.9(4) . . ?
C7 C3 C2 115.6(4) . . ?
N2 C2 C1 107.4(4) . . ?
N2 C2 C3 129.6(5) . . ?
C1 C2 C3 123.0(4) . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N3 C12 C11 122.9(4) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N5 C21 C22 121.7(4) . . ?
N5 C21 C26 119.5(4) . . ?
C22 C21 C26 118.8(4) . . ?
O6 C42 O5 119.8(4) . . ?
O6 C42 C41 122.2(4) . . ?
O5 C42 C41 118.0(4) . . ?
C25 C26 C21 118.7(4) . . ?
C25 C26 C27 118.1(4) . . ?
C21 C26 C27 123.2(4) . . ?
O4 C27 O3 121.2(4) . . ?
O4 C27 C26 121.6(4) . . ?
O3 C27 C26 117.2(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C36 C41 C40 119.3(5) . . ?
C36 C41 C42 118.3(4) . . ?
C40 C41 C42 122.4(4) . . ?
N6 C40 C39 122.0(4) . . ?
N6 C40 C41 119.3(4) . . ?
C39 C40 C41 118.7(4) . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 C29 120.4(5) . . ?
C30 C31 C29 121.0(5) . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C34 C35 C30 120.9(4) . . ?
C34 C35 N6 120.6(5) . . ?
C30 C35 N6 118.4(5) . . ?
C35 C30 C31 118.6(5) . . ?
C35 C30 C28 120.2(4) . . ?
C31 C30 C28 121.2(5) . . ?
C15 C20 C19 121.7(5) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C15 C16 119.0(5) . . ?
C20 C15 C13 119.8(5) . . ?
C16 C15 C13 121.1(6) . . ?
C38 C39 C40 121.6(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C31 C32 C33 122.9(5) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C34 C33 C32 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C40 N6 C35 126.1(4) . . ?
C40 N6 H6A 117.0 . . ?
C35 N6 H6A 117.0 . . ?
N1 O1 N2 108.7(4) . . ?
Cl6 C43 Cl5 123.7(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A O6 0.86 1.96 2.651(5) 136.0 .
C11 H11 O5 0.93 2.65 3.275(6) 125.4 2_676
C6 H6 O6 0.93 2.64 3.161(6) 116.2 .
N5 H5A O4 0.86 1.98 2.675(5) 136.8 .
N6 H6A O6 0.86 1.96 2.651(5) 136.0 .
C11 H11 O5 0.93 2.65 3.275(6) 125.4 2_676
C6 H6 O6 0.93 2.64 3.161(6) 116.2 .
N5 H5A O4 0.86 1.98 2.675(5) 136.8 .
C6 H6 O6 0.93 2.64 3.161(6) 116.2 .
C11 H11 O5 0.93 2.65 3.275(6) 125.4 2_676
N6 H6A O6 0.86 1.96 2.651(5) 136.0 .
N5 H5A O4 0.86 1.98 2.675(5) 136.8 .
C6 H6 O6 0.93 2.64 3.161(6) 116.2 .
C11 H11 O5 0.93 2.65 3.275(6) 125.4 2_676
N6 H6A O6 0.86 1.96 2.651(5) 136.0 .

_refine_diff_density_max         2.545
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-4

