# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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/. 
# 
# 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_eb160
_database_code_depnum_ccdc_archive 'CCDC 1016464'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                               
 ?                              
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 N14'
_chemical_formula_weight         632.88

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.7470(15)
_cell_length_b                   15.440(3)
_cell_length_c                   15.074(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.68(3)
_cell_angle_gamma                90.00
_cell_volume                     1790.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.50

_exptl_crystal_description       'box shaped'
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8641
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         28.50
_reflns_number_total             4477
_reflns_number_gt                3374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          
;                                                                               
 Refinement of F² against ALL reflections.  The weighted R-factor wR and      
 goodness of fit S are based on F², conventional R-factors R are based        
 on F, with F set to zero for negative F². The threshold expression of        
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is     
 not relevant to the choice of reflections for refinement.  R-factors based     
 on F² are statistically about twice as large as those based on F, and R-     
 factors based on ALL data will be even larger.                                 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0760P)²+0.3931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4477
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.28128(16) 0.18388(8) -0.21620(8) 0.0280(3) Uani 1 1 d . . .
N2 N 0.47860(17) 0.29693(8) -0.19815(9) 0.0312(3) Uani 1 1 d . . .
N3 N 0.56004(17) 0.16371(8) -0.13389(9) 0.0324(3) Uani 1 1 d . . .
N4 N -0.15997(17) -0.03249(8) 0.31050(8) 0.0293(3) Uani 1 1 d . . .
N5 N -0.17509(19) -0.09907(9) 0.44587(9) 0.0383(3) Uani 1 1 d . . .
N6 N 0.04195(18) -0.14354(8) 0.36354(9) 0.0320(3) Uani 1 1 d . . .
N7 N 0.06258(16) 0.07549(8) 0.04799(8) 0.0266(3) Uani 1 1 d . . .
C1 C 0.20205(18) 0.11852(9) -0.17110(10) 0.0261(3) Uani 1 1 d . . .
C2 C 0.17865(19) 0.12617(9) -0.08286(10) 0.0267(3) Uani 1 1 d . . .
H2 H 0.2232 0.1745 -0.0513 0.032 Uiso 1 1 calc R . .
C3 C 0.08856(18) 0.06271(9) -0.03778(9) 0.0253(3) Uani 1 1 d . . .
C4 C -0.02620(18) 0.01339(9) 0.08625(10) 0.0252(3) Uani 1 1 d . . .
C5 C -0.05512(19) 0.02138(9) 0.17689(10) 0.0266(3) Uani 1 1 d . . .
H5 H -0.0202 0.0719 0.2075 0.032 Uiso 1 1 calc R . .
C6 C -0.13271(19) -0.04265(9) 0.22097(10) 0.0264(3) Uani 1 1 d . . .
C7 C 0.43321(19) 0.21258(9) -0.18298(10) 0.0277(3) Uani 1 1 d . . .
C8 C 0.3428(2) 0.35545(10) -0.23678(12) 0.0365(4) Uani 1 1 d . . .
H8A H 0.3271 0.3486 -0.3005 0.055 Uiso 1 1 calc R . .
H8B H 0.3758 0.4141 -0.2222 0.055 Uiso 1 1 calc R . .
H8C H 0.2360 0.3422 -0.2132 0.055 Uiso 1 1 calc R . .
C9 C 0.6515(2) 0.32032(11) -0.21955(13) 0.0417(4) Uani 1 1 d . . .
H9A H 0.7334 0.2768 -0.1967 0.063 Uiso 1 1 calc R . .
H9B H 0.6847 0.3752 -0.1928 0.063 Uiso 1 1 calc R . .
H9C H 0.6502 0.3243 -0.2832 0.063 Uiso 1 1 calc R . .
C10 C 0.6607(2) 0.19776(12) -0.05436(12) 0.0459(4) Uani 1 1 d . . .
H10A H 0.6407 0.2589 -0.0504 0.069 Uiso 1 1 calc R . .
H10B H 0.7820 0.1874 -0.0575 0.069 Uiso 1 1 calc R . .
H10C H 0.6259 0.1695 -0.0025 0.069 Uiso 1 1 calc R . .
C11 C 0.5603(2) 0.06995(10) -0.14084(12) 0.0366(4) Uani 1 1 d . . .
H11A H 0.5011 0.0456 -0.0942 0.055 Uiso 1 1 calc R . .
H11B H 0.6780 0.0493 -0.1351 0.055 Uiso 1 1 calc R . .
H11C H 0.5019 0.0529 -0.1979 0.055 Uiso 1 1 calc R . .
C12 C -0.1006(2) -0.09037(9) 0.36848(10) 0.0297(3) Uani 1 1 d . . .
C13 C -0.3391(3) -0.05702(14) 0.45281(14) 0.0517(5) Uani 1 1 d . . .
H13A H -0.3189 0.0018 0.4718 0.078 Uiso 1 1 calc R . .
H13B H -0.3995 -0.0871 0.4956 0.078 Uiso 1 1 calc R . .
H13C H -0.4082 -0.0578 0.3956 0.078 Uiso 1 1 calc R . .
C14 C -0.0728(3) -0.11938(12) 0.53101(11) 0.0482(5) Uani 1 1 d . . .
H14A H 0.0434 -0.1345 0.5207 0.072 Uiso 1 1 calc R . .
H14B H -0.1250 -0.1672 0.5587 0.072 Uiso 1 1 calc R . .
H14C H -0.0696 -0.0698 0.5696 0.072 Uiso 1 1 calc R . .
C15 C 0.0239(2) -0.23697(10) 0.37413(11) 0.0380(4) Uani 1 1 d . . .
H15A H -0.0710 -0.2487 0.4080 0.057 Uiso 1 1 calc R . .
H15B H 0.1293 -0.2601 0.4049 0.057 Uiso 1 1 calc R . .
H15C H 0.0015 -0.2636 0.3164 0.057 Uiso 1 1 calc R . .
C16 C 0.1780(2) -0.11783(11) 0.31081(11) 0.0350(4) Uani 1 1 d . . .
H16A H 0.1496 -0.1373 0.2504 0.053 Uiso 1 1 calc R . .
H16B H 0.2861 -0.1432 0.3355 0.053 Uiso 1 1 calc R . .
H16C H 0.1886 -0.0559 0.3115 0.053 Uiso 1 1 calc R . .


_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
N1 C7 1.3020(19) . ?
N1 C1 1.3981(19) . ?
N2 C7 1.3751(19) . ?
N2 C8 1.456(2) . ?
N2 C9 1.459(2) . ?
N3 C7 1.3831(19) . ?
N3 C10 1.450(2) . ?
N3 C11 1.451(2) . ?
N4 C12 1.2963(19) . ?
N4 C6 1.3990(18) . ?
N5 C12 1.367(2) . ?
N5 C13 1.442(2) . ?
N5 C14 1.462(2) . ?
N6 C12 1.385(2) . ?
N6 C16 1.448(2) . ?
N6 C15 1.460(2) . ?
N7 C3 1.3461(19) . ?
N7 C4 1.3481(19) . ?
C1 C2 1.368(2) . ?
C1 C6 1.460(2) 3 ?
C2 C3 1.421(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.437(2) 3 ?
C4 C5 1.415(2) . ?
C4 C3 1.437(2) 3 ?
C5 C6 1.369(2) . ?
C5 H5 0.9300 . ?
C6 C1 1.460(2) 3 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C7 N1 C1 119.15(13) . . ?
C7 N2 C8 117.87(13) . . ?
C7 N2 C9 122.02(13) . . ?
C8 N2 C9 113.40(13) . . ?
C7 N3 C10 121.63(14) . . ?
C7 N3 C11 120.82(13) . . ?
C10 N3 C11 114.59(13) . . ?
C12 N4 C6 119.45(13) . . ?
C12 N5 C13 118.74(15) . . ?
C12 N5 C14 122.06(15) . . ?
C13 N5 C14 115.17(15) . . ?
C12 N6 C16 120.21(13) . . ?
C12 N6 C15 119.51(13) . . ?
C16 N6 C15 114.60(13) . . ?
C3 N7 C4 116.58(12) . . ?
C2 C1 N1 121.72(13) . . ?
C2 C1 C6 119.16(13) . 3 ?
N1 C1 C6 119.00(13) . 3 ?
C1 C2 C3 122.24(13) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
N7 C3 C2 119.67(13) . . ?
N7 C3 C4 121.95(13) . 3 ?
C2 C3 C4 118.38(13) . 3 ?
N7 C4 C5 119.79(13) . . ?
N7 C4 C3 121.47(13) . 3 ?
C5 C4 C3 118.71(13) . 3 ?
C6 C5 C4 122.24(13) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 N4 120.76(13) . . ?
C5 C6 C1 119.05(13) . 3 ?
N4 C6 C1 119.93(13) . 3 ?
N1 C7 N2 119.71(13) . . ?
N1 C7 N3 125.04(14) . . ?
N2 C7 N3 115.23(13) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 119.43(15) . . ?
N4 C12 N6 126.50(14) . . ?
N5 C12 N6 113.96(14) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
C7 N1 C1 C2 53.4(2) . . . . ?
C7 N1 C1 C6 -130.58(15) . . . 3 ?
N1 C1 C2 C3 175.92(13) . . . . ?
C6 C1 C2 C3 -0.1(2) 3 . . . ?
C4 N7 C3 C2 178.97(13) . . . . ?
C4 N7 C3 C4 -0.4(2) . . . 3 ?
C1 C2 C3 N7 -177.01(13) . . . . ?
C1 C2 C3 C4 2.4(2) . . . 3 ?
C3 N7 C4 C5 178.56(13) . . . . ?
C3 N7 C4 C3 0.4(2) . . . 3 ?
N7 C4 C5 C6 -174.94(13) . . . . ?
C3 C4 C5 C6 3.3(2) 3 . . . ?
C4 C5 C6 N4 -179.74(13) . . . . ?
C4 C5 C6 C1 -5.6(2) . . . 3 ?
C12 N4 C6 C5 -125.31(15) . . . . ?
C12 N4 C6 C1 60.56(19) . . . 3 ?
C1 N1 C7 N2 -150.22(14) . . . . ?
C1 N1 C7 N3 31.6(2) . . . . ?
C8 N2 C7 N1 11.3(2) . . . . ?
C9 N2 C7 N1 -138.14(16) . . . . ?
C8 N2 C7 N3 -170.43(13) . . . . ?
C9 N2 C7 N3 40.2(2) . . . . ?
C10 N3 C7 N1 -137.62(17) . . . . ?
C11 N3 C7 N1 21.8(2) . . . . ?
C10 N3 C7 N2 44.2(2) . . . . ?
C11 N3 C7 N2 -156.38(14) . . . . ?
C6 N4 C12 N5 -156.76(14) . . . . ?
C6 N4 C12 N6 27.4(2) . . . . ?
C13 N5 C12 N4 12.9(2) . . . . ?
C14 N5 C12 N4 -143.39(16) . . . . ?
C13 N5 C12 N6 -170.70(15) . . . . ?
C14 N5 C12 N6 33.0(2) . . . . ?
C16 N6 C12 N4 24.0(2) . . . . ?
C15 N6 C12 N4 -128.03(16) . . . . ?
C16 N6 C12 N5 -152.09(14) . . . . ?
C15 N6 C12 N5 55.92(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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/. 
# 
# 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_ebfg33
_database_code_depnum_ccdc_archive 'CCDC 1016465'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                               
 ?                                                                              
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H57 N13'
_chemical_formula_weight         659.94

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8850(16)
_cell_length_b                   13.540(3)
_cell_length_c                   18.573(4)
_cell_angle_alpha                103.13(3)
_cell_angle_beta                 90.59(3)
_cell_angle_gamma                92.60(3)
_cell_volume                     1928.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.71

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31289
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.71
_reflns_number_total             8875
_reflns_number_gt                5543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1133P)²+0.0782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8875
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3358(2) 0.69250(13) 0.38354(9) 0.0300(4) Uani 1 1 d . . .
N2 N 0.0833(2) 0.78453(14) 0.39360(9) 0.0322(4) Uani 1 1 d . . .
N3 N 0.1307(2) 0.66910(14) 0.46650(10) 0.0364(4) Uani 1 1 d . . .
N4 N 0.3993(2) 0.64719(13) 0.23148(9) 0.0307(4) Uani 1 1 d . . .
N5 N 0.6609(2) 0.57553(14) 0.18658(10) 0.0349(4) Uani 1 1 d . . .
N6 N 0.4080(2) 0.53016(14) 0.12014(10) 0.0327(4) Uani 1 1 d . . .
N7 N 1.0166(2) 1.07429(13) 0.14379(9) 0.0295(4) Uani 1 1 d . . .
N8 N 0.8794(2) 1.21194(14) 0.11207(10) 0.0336(4) Uani 1 1 d . . .
N9 N 1.1399(2) 1.16183(14) 0.06323(9) 0.0338(4) Uani 1 1 d . . .
N10 N 1.0416(2) 1.24227(13) 0.26981(9) 0.0298(4) Uani 1 1 d . . .
N11 N 1.2847(2) 1.20943(14) 0.33659(10) 0.0355(4) Uani 1 1 d . . .
N12 N 1.2395(2) 1.37197(14) 0.32006(10) 0.0352(4) Uani 1 1 d . . .
N13 N 1.4197(3) 0.77485(17) 0.04464(12) 0.0493(5) Uani 1 1 d . . .
C1 C 0.4309(2) 0.76250(16) 0.35228(11) 0.0272(4) Uani 1 1 d . . .
C2 C 0.4776(2) 0.73486(16) 0.27720(11) 0.0276(4) Uani 1 1 d . . .
C3 C 0.5831(2) 0.80216(16) 0.24889(11) 0.0276(4) Uani 1 1 d . . .
H3 H 0.6149 0.7847 0.1997 0.033 Uiso 1 1 calc R . .
C4 C 0.6407(2) 0.89420(15) 0.29310(11) 0.0259(4) Uani 1 1 d . . .
C5 C 0.7512(2) 0.97644(15) 0.27683(11) 0.0260(4) Uani 1 1 d . . .
C6 C 0.8291(2) 0.98533(16) 0.21179(11) 0.0278(4) Uani 1 1 d . . .
H6 H 0.8156 0.9327 0.1699 0.033 Uiso 1 1 calc R . .
C7 C 0.9273(2) 1.07229(16) 0.20875(11) 0.0271(4) Uani 1 1 d . . .
C8 C 0.9505(2) 1.15153(16) 0.27372(11) 0.0279(4) Uani 1 1 d . . .
C9 C 0.8711(2) 1.14098(16) 0.33870(11) 0.0292(5) Uani 1 1 d . . .
H9 H 0.8847 1.1928 0.3811 0.035 Uiso 1 1 calc R . .
C10 C 0.7725(2) 1.05435(16) 0.34079(11) 0.0268(4) Uani 1 1 d . . .
C11 C 0.6720(2) 1.02560(16) 0.40333(11) 0.0299(5) Uani 1 1 d . . .
H11A H 0.7459 1.0224 0.4447 0.036 Uiso 1 1 calc R . .
H11B H 0.5853 1.0736 0.4204 0.036 Uiso 1 1 calc R . .
C12 C 0.5938(2) 0.92220(16) 0.36746(11) 0.0274(4) Uani 1 1 d . . .
C13 C 0.4903(2) 0.85585(16) 0.39634(11) 0.0286(5) Uani 1 1 d . . .
H13 H 0.4600 0.8737 0.4457 0.034 Uiso 1 1 calc R . .
C14 C 0.1911(3) 0.71667(16) 0.41281(11) 0.0297(5) Uani 1 1 d . . .
C15 C 0.0911(3) 0.80863(18) 0.32140(12) 0.0355(5) Uani 1 1 d . . .
H15A H 0.1648 0.8679 0.3242 0.053 Uiso 1 1 calc R . .
H15B H -0.0207 0.8215 0.3059 0.053 Uiso 1 1 calc R . .
H15C H 0.1343 0.7525 0.2863 0.053 Uiso 1 1 calc R . .
C16 C -0.0087(3) 0.85546(19) 0.44845(13) 0.0413(6) Uani 1 1 d . . .
H16A H 0.0080 0.8411 0.4962 0.062 Uiso 1 1 calc R . .
H16B H -0.1276 0.8485 0.4356 0.062 Uiso 1 1 calc R . .
H16C H 0.0329 0.9236 0.4497 0.062 Uiso 1 1 calc R . .
C17 C -0.0470(3) 0.6328(2) 0.46485(14) 0.0483(6) Uani 1 1 d . . .
H17A H -0.1146 0.6716 0.4392 0.072 Uiso 1 1 calc R . .
H17B H -0.0859 0.6404 0.5145 0.072 Uiso 1 1 calc R . .
H17C H -0.0572 0.5624 0.4397 0.072 Uiso 1 1 calc R . .
C18 C 0.2463(3) 0.6063(2) 0.49533(13) 0.0457(6) Uani 1 1 d . . .
H18A H 0.2467 0.5405 0.4623 0.068 Uiso 1 1 calc R . .
H18B H 0.2099 0.5993 0.5431 0.068 Uiso 1 1 calc R . .
H18C H 0.3588 0.6377 0.4996 0.068 Uiso 1 1 calc R . .
C19 C 0.4875(2) 0.58853(16) 0.18211(11) 0.0300(5) Uani 1 1 d . . .
C20 C 0.7476(3) 0.59263(19) 0.25783(13) 0.0430(6) Uani 1 1 d . . .
H20A H 0.6667 0.5876 0.2952 0.065 Uiso 1 1 calc R . .
H20B H 0.8031 0.6591 0.2691 0.065 Uiso 1 1 calc R . .
H20C H 0.8306 0.5425 0.2563 0.065 Uiso 1 1 calc R . .
C21 C 0.7672(3) 0.58652(19) 0.12488(14) 0.0439(6) Uani 1 1 d . . .
H21A H 0.6965 0.5870 0.0826 0.066 Uiso 1 1 calc R . .
H21B H 0.8406 0.5307 0.1132 0.066 Uiso 1 1 calc R . .
H21C H 0.8345 0.6491 0.1383 0.066 Uiso 1 1 calc R . .
C22 C 0.4567(3) 0.42731(18) 0.08657(13) 0.0427(6) Uani 1 1 d . . .
H22A H 0.5604 0.4140 0.1094 0.064 Uiso 1 1 calc R . .
H22B H 0.4731 0.4210 0.0346 0.064 Uiso 1 1 calc R . .
H22C H 0.3685 0.3794 0.0936 0.064 Uiso 1 1 calc R . .
C23 C 0.2321(3) 0.54925(18) 0.10552(13) 0.0377(5) Uani 1 1 d . . .
H23A H 0.1590 0.5195 0.1367 0.056 Uiso 1 1 calc R . .
H23B H 0.2029 0.5197 0.0546 0.056 Uiso 1 1 calc R . .
H23C H 0.2182 0.6211 0.1156 0.056 Uiso 1 1 calc R . .
C24 C 1.0095(2) 1.14717(16) 0.11004(11) 0.0291(5) Uani 1 1 d . . .
C25 C 0.9105(3) 1.31847(18) 0.11202(13) 0.0412(5) Uani 1 1 d . . .
H25A H 1.0302 1.3326 0.1087 0.062 Uiso 1 1 calc R . .
H25B H 0.8696 1.3597 0.1569 0.062 Uiso 1 1 calc R . .
H25C H 0.8523 1.3335 0.0704 0.062 Uiso 1 1 calc R . .
C26 C 0.7114(3) 1.1876(2) 0.13580(13) 0.0410(6) Uani 1 1 d . . .
H26A H 0.6927 1.1152 0.1264 0.062 Uiso 1 1 calc R . .
H26B H 0.6279 1.2152 0.1089 0.062 Uiso 1 1 calc R . .
H26C H 0.7021 1.2163 0.1878 0.062 Uiso 1 1 calc R . .
C27 C 1.0965(3) 1.1731(2) -0.01114(12) 0.0428(6) Uani 1 1 d . . .
H27A H 1.0759 1.1072 -0.0433 0.064 Uiso 1 1 calc R . .
H27B H 1.1888 1.2084 -0.0295 0.064 Uiso 1 1 calc R . .
H27C H 0.9962 1.2111 -0.0094 0.064 Uiso 1 1 calc R . .
C28 C 1.2867(3) 1.1005(2) 0.06388(14) 0.0459(6) Uani 1 1 d . . .
H28A H 1.3261 1.1072 0.1139 0.069 Uiso 1 1 calc R . .
H28B H 1.3757 1.1233 0.0357 0.069 Uiso 1 1 calc R . .
H28C H 1.2552 1.0306 0.0424 0.069 Uiso 1 1 calc R . .
C29 C 1.1811(3) 1.27062(16) 0.30724(11) 0.0304(5) Uani 1 1 d . . .
C30 C 1.2973(3) 1.10318(17) 0.30213(13) 0.0404(6) Uani 1 1 d . . .
H30A H 1.2362 1.0628 0.3305 0.061 Uiso 1 1 calc R . .
H30B H 1.4145 1.0866 0.3001 0.061 Uiso 1 1 calc R . .
H30C H 1.2496 1.0896 0.2529 0.061 Uiso 1 1 calc R . .
C31 C 1.3824(3) 1.24550(19) 0.40479(13) 0.0421(6) Uani 1 1 d . . .
H31A H 1.3619 1.3157 0.4248 0.063 Uiso 1 1 calc R . .
H31B H 1.5011 1.2385 0.3950 0.063 Uiso 1 1 calc R . .
H31C H 1.3490 1.2062 0.4398 0.063 Uiso 1 1 calc R . .
C32 C 1.4129(3) 1.3954(2) 0.30124(17) 0.0564(7) Uani 1 1 d . . .
H32A H 1.4865 1.3471 0.3140 0.085 Uiso 1 1 calc R . .
H32B H 1.4484 1.4625 0.3282 0.085 Uiso 1 1 calc R . .
H32C H 1.4184 1.3920 0.2491 0.085 Uiso 1 1 calc R . .
C33 C 1.1226(3) 1.44174(18) 0.30055(13) 0.0412(6) Uani 1 1 d . . .
H33A H 1.1110 1.4292 0.2477 0.062 Uiso 1 1 calc R . .
H33B H 1.1655 1.5103 0.3198 0.062 Uiso 1 1 calc R . .
H33C H 1.0138 1.4319 0.3213 0.062 Uiso 1 1 calc R . .
C34 C 1.3429(3) 0.81820(18) 0.09222(12) 0.0370(5) Uani 1 1 d . . .
C35 C 1.2428(3) 0.8710(2) 0.15366(13) 0.0496(7) Uani 1 1 d . . .
H35A H 1.1582 0.8245 0.1658 0.074 Uiso 1 1 calc R . .
H35B H 1.1883 0.9260 0.1397 0.074 Uiso 1 1 calc R . .
H35C H 1.3161 0.8973 0.1959 0.074 Uiso 1 1 calc R . .


_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
N1 C14 1.293(3) . ?
N1 C1 1.412(3) . ?
N2 C14 1.381(3) . ?
N2 C15 1.452(3) . ?
N2 C16 1.456(3) . ?
N3 C14 1.382(3) . ?
N3 C18 1.452(3) . ?
N3 C17 1.461(3) . ?
N4 C19 1.299(3) . ?
N4 C2 1.406(3) . ?
N5 C19 1.391(3) . ?
N5 C20 1.449(3) . ?
N5 C21 1.457(3) . ?
N6 C19 1.367(3) . ?
N6 C23 1.457(3) . ?
N6 C22 1.461(3) . ?
N7 C24 1.287(3) . ?
N7 C7 1.408(3) . ?
N8 C24 1.375(3) . ?
N8 C26 1.448(3) . ?
N8 C25 1.452(3) . ?
N9 C24 1.390(3) . ?
N9 C28 1.456(3) . ?
N9 C27 1.463(3) . ?
N10 C29 1.291(3) . ?
N10 C8 1.412(3) . ?
N11 C29 1.381(3) . ?
N11 C30 1.444(3) . ?
N11 C31 1.449(3) . ?
N12 C29 1.394(3) . ?
N12 C33 1.450(3) . ?
N12 C32 1.453(3) . ?
N13 C34 1.140(3) . ?
C1 C13 1.398(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.405(3) . ?
C4 C5 1.470(3) . ?
C5 C6 1.388(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.425(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.525(3) . ?
C11 C12 1.508(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.461(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C14 N1 C1 119.85(18) . . ?
C14 N2 C15 120.96(17) . . ?
C14 N2 C16 122.28(17) . . ?
C15 N2 C16 114.68(18) . . ?
C14 N3 C18 117.30(18) . . ?
C14 N3 C17 120.43(19) . . ?
C18 N3 C17 113.53(19) . . ?
C19 N4 C2 119.79(17) . . ?
C19 N5 C20 120.55(18) . . ?
C19 N5 C21 119.21(18) . . ?
C20 N5 C21 115.53(18) . . ?
C19 N6 C23 118.04(17) . . ?
C19 N6 C22 122.59(18) . . ?
C23 N6 C22 114.21(18) . . ?
C24 N7 C7 123.12(17) . . ?
C24 N8 C26 121.64(18) . . ?
C24 N8 C25 122.03(18) . . ?
C26 N8 C25 114.00(18) . . ?
C24 N9 C28 116.06(18) . . ?
C24 N9 C27 118.78(17) . . ?
C28 N9 C27 112.22(18) . . ?
C29 N10 C8 121.27(17) . . ?
C29 N11 C30 121.55(18) . . ?
C29 N11 C31 122.95(19) . . ?
C30 N11 C31 115.46(18) . . ?
C29 N12 C33 116.09(18) . . ?
C29 N12 C32 118.91(19) . . ?
C33 N12 C32 111.63(19) . . ?
C13 C1 N1 120.36(17) . . ?
C13 C1 C2 119.70(18) . . ?
N1 C1 C2 119.75(18) . . ?
C3 C2 N4 121.94(18) . . ?
C3 C2 C1 118.84(19) . . ?
N4 C2 C1 118.71(17) . . ?
C4 C3 C2 120.81(18) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C12 120.53(18) . . ?
C3 C4 C5 131.09(18) . . ?
C12 C4 C5 108.38(18) . . ?
C6 C5 C10 120.40(19) . . ?
C6 C5 C4 130.51(19) . . ?
C10 C5 C4 109.09(17) . . ?
C5 C6 C7 120.60(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 N7 118.66(18) . . ?
C6 C7 C8 119.30(18) . . ?
N7 C7 C8 121.64(18) . . ?
C9 C8 N10 121.19(19) . . ?
C9 C8 C7 119.17(19) . . ?
N10 C8 C7 119.45(18) . . ?
C10 C9 C8 120.92(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C5 119.59(18) . . ?
C9 C10 C11 130.94(19) . . ?
C5 C10 C11 109.46(17) . . ?
C12 C11 C10 102.84(16) . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C4 119.22(19) . . ?
C13 C12 C11 130.55(18) . . ?
C4 C12 C11 110.23(17) . . ?
C12 C13 C1 120.89(18) . . ?
C12 C13 H13 119.6 . . ?
C1 C13 H13 119.6 . . ?
N1 C14 N2 126.04(18) . . ?
N1 C14 N3 119.07(19) . . ?
N2 C14 N3 114.84(18) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 N6 119.69(18) . . ?
N4 C19 N5 125.92(19) . . ?
N6 C19 N5 114.36(17) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 N8 126.73(18) . . ?
N7 C24 N9 118.99(18) . . ?
N8 C24 N9 114.20(18) . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C26 H26A 109.5 . . ?
N8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 N11 126.4(2) . . ?
N10 C29 N12 119.23(19) . . ?
N11 C29 N12 114.36(18) . . ?
N11 C30 H30A 109.5 . . ?
N11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 H31A 109.5 . . ?
N11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N12 C32 H32A 109.5 . . ?
N12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 H33A 109.5 . . ?
N12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N13 C34 C35 178.4(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C14 N1 C1 C13 62.4(3) . . . . ?
C14 N1 C1 C2 -122.6(2) . . . . ?
C19 N4 C2 C3 46.4(3) . . . . ?
C19 N4 C2 C1 -141.9(2) . . . . ?
C13 C1 C2 C3 0.1(3) . . . . ?
N1 C1 C2 C3 -174.99(17) . . . . ?
C13 C1 C2 N4 -171.81(17) . . . . ?
N1 C1 C2 N4 13.1(3) . . . . ?
N4 C2 C3 C4 171.49(17) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C12 -0.3(3) . . . . ?
C2 C3 C4 C5 179.76(19) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C12 C4 C5 C6 -179.64(19) . . . . ?
C3 C4 C5 C10 -179.83(19) . . . . ?
C12 C4 C5 C10 0.2(2) . . . . ?
C10 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C6 C7 178.80(18) . . . . ?
C5 C6 C7 N7 174.23(17) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C24 N7 C7 C6 129.6(2) . . . . ?
C24 N7 C7 C8 -57.8(3) . . . . ?
C29 N10 C8 C9 67.4(3) . . . . ?
C29 N10 C8 C7 -117.7(2) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
N7 C7 C8 C9 -173.87(17) . . . . ?
C6 C7 C8 N10 -176.31(17) . . . . ?
N7 C7 C8 N10 11.1(3) . . . . ?
N10 C8 C9 C10 175.68(17) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C5 -0.3(3) . . . . ?
C8 C9 C10 C11 -178.88(18) . . . . ?
C6 C5 C10 C9 0.4(3) . . . . ?
C4 C5 C10 C9 -179.42(17) . . . . ?
C6 C5 C10 C11 179.28(17) . . . . ?
C4 C5 C10 C11 -0.6(2) . . . . ?
C9 C10 C11 C12 179.4(2) . . . . ?
C5 C10 C11 C12 0.7(2) . . . . ?
C3 C4 C12 C13 0.7(3) . . . . ?
C5 C4 C12 C13 -179.28(17) . . . . ?
C3 C4 C12 C11 -179.71(17) . . . . ?
C5 C4 C12 C11 0.3(2) . . . . ?
C10 C11 C12 C13 178.91(19) . . . . ?
C10 C11 C12 C4 -0.6(2) . . . . ?
C4 C12 C13 C1 -0.8(3) . . . . ?
C11 C12 C13 C1 179.76(19) . . . . ?
N1 C1 C13 C12 175.44(17) . . . . ?
C2 C1 C13 C12 0.4(3) . . . . ?
C1 N1 C14 N2 27.5(3) . . . . ?
C1 N1 C14 N3 -155.23(19) . . . . ?
C15 N2 C14 N1 22.7(3) . . . . ?
C16 N2 C14 N1 -140.1(2) . . . . ?
C15 N2 C14 N3 -154.73(19) . . . . ?
C16 N2 C14 N3 42.5(3) . . . . ?
C18 N3 C14 N1 9.6(3) . . . . ?
C17 N3 C14 N1 -135.9(2) . . . . ?
C18 N3 C14 N2 -172.79(18) . . . . ?
C17 N3 C14 N2 41.7(3) . . . . ?
C2 N4 C19 N6 -153.62(19) . . . . ?
C2 N4 C19 N5 28.6(3) . . . . ?
C23 N6 C19 N4 10.6(3) . . . . ?
C22 N6 C19 N4 -142.5(2) . . . . ?
C23 N6 C19 N5 -171.34(19) . . . . ?
C22 N6 C19 N5 35.5(3) . . . . ?
C20 N5 C19 N4 25.8(3) . . . . ?
C21 N5 C19 N4 -128.8(2) . . . . ?
C20 N5 C19 N6 -152.1(2) . . . . ?
C21 N5 C19 N6 53.3(3) . . . . ?
C7 N7 C24 N8 -25.1(3) . . . . ?
C7 N7 C24 N9 158.26(18) . . . . ?
C26 N8 C24 N7 -18.4(3) . . . . ?
C25 N8 C24 N7 143.3(2) . . . . ?
C26 N8 C24 N9 158.38(19) . . . . ?
C25 N8 C24 N9 -40.0(3) . . . . ?
C28 N9 C24 N7 -7.8(3) . . . . ?
C27 N9 C24 N7 130.7(2) . . . . ?
C28 N9 C24 N8 175.19(19) . . . . ?
C27 N9 C24 N8 -46.3(3) . . . . ?
C8 N10 C29 N11 20.2(3) . . . . ?
C8 N10 C29 N12 -160.65(18) . . . . ?
C30 N11 C29 N10 30.0(3) . . . . ?
C31 N11 C29 N10 -147.6(2) . . . . ?
C30 N11 C29 N12 -149.20(19) . . . . ?
C31 N11 C29 N12 33.2(3) . . . . ?
C33 N12 C29 N10 10.1(3) . . . . ?
C32 N12 C29 N10 -127.6(2) . . . . ?
C33 N12 C29 N11 -170.67(18) . . . . ?
C32 N12 C29 N11 51.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.71
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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/. 
# 
# 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_rl19
_database_code_depnum_ccdc_archive 'CCDC 1016466'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                               
 ?                                                                              
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H33 Cl2 N9 Zn'
_chemical_formula_weight         583.86

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.558(2)
_cell_length_b                   23.182(5)
_cell_length_c                   22.678(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.44(3)
_cell_angle_gamma                90.00
_cell_volume                     5550.4(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.90
_cell_measurement_theta_max      30.08

_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32157
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         30.08
_reflns_number_total             32131
_reflns_number_gt                27843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+1.7883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_number_reflns         32131
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23162(3) 0.398086(12) 0.159408(11) 0.02034(6) Uani 1 1 d . . .
Zn2 Zn 0.76652(3) 0.138768(12) 0.119748(12) 0.02036(6) Uani 1 1 d . . .
Zn3 Zn -0.24889(3) 0.378929(14) 0.865856(13) 0.02560(7) Uani 1 1 d . . .
Zn4 Zn 0.25045(3) 0.155414(13) 0.411483(12) 0.02315(6) Uani 1 1 d . . .
Cl1 Cl 0.06279(6) 0.45588(3) 0.15623(3) 0.03071(14) Uani 1 1 d . . .
Cl2 Cl 0.25095(6) 0.34204(3) 0.07913(3) 0.02791(13) Uani 1 1 d . . .
Cl3 Cl 0.74314(6) 0.19491(3) 0.19915(3) 0.02629(12) Uani 1 1 d . . .
Cl4 Cl 0.93523(6) 0.08065(3) 0.12326(3) 0.02961(13) Uani 1 1 d . . .
Cl5 Cl -0.20445(8) 0.31536(4) 0.93653(4) 0.04273(18) Uani 1 1 d . . .
Cl6 Cl -0.43947(7) 0.42042(4) 0.87320(3) 0.03853(17) Uani 1 1 d . . .
Cl7 Cl 0.43463(6) 0.11005(4) 0.39819(3) 0.03244(15) Uani 1 1 d . . .
Cl8 Cl 0.20045(7) 0.22096(4) 0.34316(3) 0.03998(18) Uani 1 1 d . . .
N1 N 0.41017(18) 0.42543(9) 0.17810(9) 0.0205(4) Uani 1 1 d . . .
N2 N 0.60611(19) 0.39209(10) 0.14087(9) 0.0235(4) Uani 1 1 d . . .
N3 N 0.47879(19) 0.45397(10) 0.08637(9) 0.0219(4) Uani 1 1 d . . .
N4 N 0.24208(19) 0.37059(9) 0.24450(8) 0.0199(4) Uani 1 1 d . . .
N5 N 0.0871(2) 0.38665(10) 0.31854(9) 0.0240(4) Uani 1 1 d . . .
N6 N 0.06129(19) 0.31538(10) 0.24826(9) 0.0222(4) Uani 1 1 d . . .
N7 N 0.68303(19) 0.45957(10) 0.34680(9) 0.0225(4) Uani 1 1 d . . .
N8 N 0.5051(2) 0.39956(10) 0.41815(9) 0.0235(4) Uani 1 1 d . . .
N51 N 0.58911(19) 0.11053(9) 0.10039(9) 0.0201(4) Uani 1 1 d . . .
N52 N 0.39427(19) 0.14159(10) 0.14008(9) 0.0241(4) Uani 1 1 d . . .
N53 N 0.5231(2) 0.07716(10) 0.19101(9) 0.0234(4) Uani 1 1 d . . .
N54 N 0.75778(19) 0.16630(9) 0.03449(9) 0.0203(4) Uani 1 1 d . . .
N55 N 0.90966(19) 0.14997(10) -0.04078(9) 0.0235(4) Uani 1 1 d . . .
N56 N 0.94010(19) 0.22011(10) 0.03035(9) 0.0225(4) Uani 1 1 d . . .
N57 N 0.3175(2) 0.07763(10) -0.06854(9) 0.0235(4) Uani 1 1 d . . .
N58 N 0.49470(19) 0.13887(10) -0.13959(9) 0.0222(4) Uani 1 1 d . . .
N101 N -0.2302(2) 0.35990(10) 0.77896(9) 0.0241(4) Uani 1 1 d . . .
N102 N -0.3941(2) 0.37715(10) 0.70858(9) 0.0255(4) Uani 1 1 d . . .
N103 N -0.3890(2) 0.29349(11) 0.76433(11) 0.0296(5) Uani 1 1 d . . .
N104 N -0.0873(2) 0.42372(10) 0.85058(9) 0.0243(4) Uani 1 1 d . . .
N105 N -0.0460(2) 0.45580(11) 0.94494(10) 0.0279(5) Uani 1 1 d . . .
N106 N 0.1123(2) 0.40723(12) 0.89565(10) 0.0314(5) Uani 1 1 d . . .
N107 N 0.0332(2) 0.40688(10) 0.61238(9) 0.0258(4) Uani 1 1 d . . .
N108 N 0.1967(2) 0.46983(10) 0.68978(9) 0.0248(4) Uani 1 1 d . . .
N151 N 0.24310(19) 0.17259(10) 0.49893(9) 0.0224(4) Uani 1 1 d . . .
N152 N 0.4071(2) 0.23757(11) 0.51123(10) 0.0292(5) Uani 1 1 d . . .
N153 N 0.4127(2) 0.15213(10) 0.56448(9) 0.0248(4) Uani 1 1 d . . .
N154 N 0.08510(19) 0.11422(10) 0.42892(9) 0.0222(4) Uani 1 1 d . . .
N155 N -0.1112(2) 0.14476(10) 0.38827(9) 0.0245(4) Uani 1 1 d . . .
N156 N 0.0254(2) 0.08532(10) 0.33560(9) 0.0236(4) Uani 1 1 d . . .
N157 N -0.0086(2) 0.12800(10) 0.66971(9) 0.0249(4) Uani 1 1 d . . .
N158 N -0.19086(19) 0.07459(9) 0.59414(9) 0.0227(4) Uani 1 1 d . . .
C1 C 0.4419(2) 0.42037(11) 0.23778(10) 0.0205(4) Uani 1 1 d . . .
C2 C 0.5505(2) 0.44299(11) 0.26266(11) 0.0223(5) Uani 1 1 d . . .
H2 H 0.6084 0.4622 0.2390 0.027 Uiso 1 1 calc R . .
C3 C 0.5753(2) 0.43743(12) 0.32413(11) 0.0206(5) Uani 1 1 d . . .
C4 C 0.7027(2) 0.45168(11) 0.40506(11) 0.0225(5) Uani 1 1 d . . .
C5 C 0.8144(2) 0.47465(12) 0.43239(12) 0.0254(5) Uani 1 1 d . . .
H5 H 0.8716 0.4957 0.4101 0.030 Uiso 1 1 calc R . .
C6 C 0.8375(3) 0.46585(13) 0.49081(12) 0.0289(5) Uani 1 1 d . . .
H6 H 0.9105 0.4809 0.5081 0.035 Uiso 1 1 calc R . .
C7 C 0.7510(3) 0.43383(14) 0.52577(12) 0.0328(6) Uani 1 1 d . . .
H7 H 0.7689 0.4275 0.5655 0.039 Uiso 1 1 calc R . .
C8 C 0.6414(3) 0.41216(13) 0.50151(12) 0.0300(6) Uani 1 1 d . . .
H8 H 0.5850 0.3918 0.5249 0.036 Uiso 1 1 calc R . .
C9 C 0.6140(2) 0.42087(12) 0.44049(11) 0.0246(5) Uani 1 1 d . . .
C10 C 0.4845(2) 0.40761(11) 0.36024(10) 0.0212(5) Uani 1 1 d . . .
C11 C 0.3726(2) 0.38558(11) 0.33401(10) 0.0220(5) Uani 1 1 d . . .
H11 H 0.3143 0.3663 0.3574 0.026 Uiso 1 1 calc R . .
C12 C 0.3479(2) 0.39196(11) 0.27487(10) 0.0206(4) Uani 1 1 d . . .
C13 C 0.4994(2) 0.42423(11) 0.13611(10) 0.0202(4) Uani 1 1 d . . .
C14 C 0.7290(2) 0.41190(13) 0.11913(14) 0.0330(6) Uani 1 1 d . . .
H14C H 0.7882 0.4141 0.1514 0.050 Uiso 1 1 calc R . .
H14A H 0.7195 0.4494 0.1016 0.050 Uiso 1 1 calc R . .
H14B H 0.7597 0.3853 0.0902 0.050 Uiso 1 1 calc R . .
C15 C 0.6095(3) 0.33951(13) 0.17556(12) 0.0286(5) Uani 1 1 d . . .
H15C H 0.6474 0.3473 0.2133 0.043 Uiso 1 1 calc R . .
H15A H 0.6585 0.3109 0.1554 0.043 Uiso 1 1 calc R . .
H15B H 0.5248 0.3255 0.1809 0.043 Uiso 1 1 calc R . .
C16 C 0.5260(3) 0.43538(13) 0.02883(12) 0.0309(6) Uani 1 1 d . . .
H16C H 0.5832 0.4639 0.0138 0.046 Uiso 1 1 calc R . .
H16A H 0.4561 0.4307 0.0019 0.046 Uiso 1 1 calc R . .
H16B H 0.5697 0.3993 0.0331 0.046 Uiso 1 1 calc R . .
C17 C 0.3751(2) 0.49577(12) 0.08281(12) 0.0255(5) Uani 1 1 d . . .
H17C H 0.3922 0.5232 0.0521 0.038 Uiso 1 1 calc R . .
H17A H 0.3679 0.5156 0.1198 0.038 Uiso 1 1 calc R . .
H17B H 0.2973 0.4760 0.0742 0.038 Uiso 1 1 calc R . .
C18 C 0.1324(2) 0.35739(11) 0.27165(10) 0.0204(5) Uani 1 1 d . . .
C19 C 0.0156(3) 0.35827(14) 0.36535(13) 0.0336(6) Uani 1 1 d . . .
H19A H -0.0715 0.3700 0.3631 0.050 Uiso 1 1 calc R . .
H19B H 0.0503 0.3690 0.4030 0.050 Uiso 1 1 calc R . .
H19C H 0.0209 0.3172 0.3606 0.050 Uiso 1 1 calc R . .
C20 C 0.1117(3) 0.44761(12) 0.32731(12) 0.0279(5) Uani 1 1 d . . .
H20B H 0.1680 0.4526 0.3604 0.042 Uiso 1 1 calc R . .
H20A H 0.0334 0.4673 0.3348 0.042 Uiso 1 1 calc R . .
H20C H 0.1500 0.4633 0.2926 0.042 Uiso 1 1 calc R . .
C21 C -0.0766(3) 0.31644(15) 0.25019(14) 0.0362(7) Uani 1 1 d . . .
H21B H -0.1104 0.3103 0.2113 0.054 Uiso 1 1 calc R . .
H21A H -0.1044 0.3532 0.2647 0.054 Uiso 1 1 calc R . .
H21C H -0.1060 0.2865 0.2759 0.054 Uiso 1 1 calc R . .
C22 C 0.1153(3) 0.27097(12) 0.21064(11) 0.0253(5) Uani 1 1 d . . .
H22A H 0.0673 0.2360 0.2146 0.038 Uiso 1 1 calc R . .
H22B H 0.2016 0.2640 0.2222 0.038 Uiso 1 1 calc R . .
H22C H 0.1125 0.2836 0.1703 0.038 Uiso 1 1 calc R . .
C51 C 0.5566(2) 0.11687(11) 0.04080(10) 0.0206(4) Uani 1 1 d . . .
C52 C 0.4481(2) 0.09587(11) 0.01594(11) 0.0218(5) Uani 1 1 d . . .
H52 H 0.3897 0.0772 0.0398 0.026 Uiso 1 1 calc R . .
C53 C 0.4213(2) 0.10164(11) -0.04547(10) 0.0205(4) Uani 1 1 d . . .
C54 C 0.3000(2) 0.08393(11) -0.12746(11) 0.0222(5) Uani 1 1 d . . .
C55 C 0.1931(2) 0.05785(12) -0.15544(12) 0.0258(5) Uani 1 1 d . . .
H55 H 0.1352 0.0373 -0.1330 0.031 Uiso 1 1 calc R . .
C56 C 0.1751(3) 0.06284(13) -0.21465(12) 0.0286(6) Uani 1 1 d . . .
H56 H 0.1055 0.0452 -0.2325 0.034 Uiso 1 1 calc R . .
C57 C 0.2619(3) 0.09489(13) -0.24969(12) 0.0293(6) Uani 1 1 d . . .
H57 H 0.2479 0.0985 -0.2901 0.035 Uiso 1 1 calc R . .
C58 C 0.3644(3) 0.12010(12) -0.22456(11) 0.0270(5) Uani 1 1 d . . .
H58 H 0.4199 0.1411 -0.2479 0.032 Uiso 1 1 calc R . .
C59 C 0.3891(2) 0.11513(12) -0.16277(11) 0.0226(5) Uani 1 1 d . . .
C60 C 0.5125(2) 0.13207(11) -0.08121(10) 0.0199(4) Uani 1 1 d . . .
C61 C 0.6247(2) 0.15395(11) -0.05468(10) 0.0206(4) Uani 1 1 d . . .
H61 H 0.6821 0.1742 -0.0778 0.025 Uiso 1 1 calc R . .
C62 C 0.6510(2) 0.14601(11) 0.00442(10) 0.0195(4) Uani 1 1 d . . .
C63 C 0.5016(2) 0.10934(11) 0.14226(10) 0.0215(5) Uani 1 1 d . . .
C64 C 0.2728(3) 0.12118(15) 0.16256(14) 0.0362(7) Uani 1 1 d . . .
H64C H 0.2496 0.1436 0.1964 0.054 Uiso 1 1 calc R . .
H64A H 0.2801 0.0813 0.1736 0.054 Uiso 1 1 calc R . .
H64B H 0.2089 0.1252 0.1325 0.054 Uiso 1 1 calc R . .
C65 C 0.3905(3) 0.19591(13) 0.10748(13) 0.0305(6) Uani 1 1 d . . .
H65A H 0.3554 0.1893 0.0689 0.046 Uiso 1 1 calc R . .
H65B H 0.4748 0.2110 0.1040 0.046 Uiso 1 1 calc R . .
H65C H 0.3387 0.2231 0.1282 0.046 Uiso 1 1 calc R . .
C66 C 0.4790(3) 0.09417(13) 0.24907(11) 0.0306(6) Uani 1 1 d . . .
H66C H 0.4383 0.1311 0.2465 0.046 Uiso 1 1 calc R . .
H66A H 0.5498 0.0965 0.2758 0.046 Uiso 1 1 calc R . .
H66B H 0.4198 0.0661 0.2633 0.046 Uiso 1 1 calc R . .
C67 C 0.6225(3) 0.03351(13) 0.19110(12) 0.0293(6) Uani 1 1 d . . .
H67A H 0.6354 0.0199 0.1516 0.044 Uiso 1 1 calc R . .
H67C H 0.5978 0.0018 0.2157 0.044 Uiso 1 1 calc R . .
H67B H 0.6997 0.0500 0.2060 0.044 Uiso 1 1 calc R . .
C68 C 0.8664(2) 0.17884(11) 0.00674(10) 0.0207(5) Uani 1 1 d . . .
C69 C 0.9779(3) 0.17826(14) -0.08808(13) 0.0338(6) Uani 1 1 d . . .
H69C H 1.0622 0.1628 -0.0902 0.051 Uiso 1 1 calc R . .
H69A H 0.9822 0.2189 -0.0805 0.051 Uiso 1 1 calc R . .
H69B H 0.9346 0.1717 -0.1248 0.051 Uiso 1 1 calc R . .
C70 C 0.8828(3) 0.08923(12) -0.04945(13) 0.0299(6) Uani 1 1 d . . .
H70B H 0.8510 0.0731 -0.0135 0.045 Uiso 1 1 calc R . .
H70A H 0.9590 0.0695 -0.0604 0.045 Uiso 1 1 calc R . .
H70C H 0.8204 0.0849 -0.0802 0.045 Uiso 1 1 calc R . .
C71 C 0.8886(3) 0.26509(12) 0.06877(12) 0.0273(5) Uani 1 1 d . . .
H71B H 0.8008 0.2712 0.0592 0.041 Uiso 1 1 calc R . .
H71A H 0.9347 0.3003 0.0630 0.041 Uiso 1 1 calc R . .
H71C H 0.8964 0.2532 0.1092 0.041 Uiso 1 1 calc R . .
C72 C 1.0777(3) 0.21875(15) 0.02695(15) 0.0368(7) Uani 1 1 d . . .
H72A H 1.1046 0.1812 0.0145 0.055 Uiso 1 1 calc R . .
H72B H 1.1134 0.2271 0.0650 0.055 Uiso 1 1 calc R . .
H72C H 1.1057 0.2471 -0.0009 0.055 Uiso 1 1 calc R . .
C101 C -0.1307(2) 0.38878(11) 0.75217(11) 0.0230(5) Uani 1 1 d . . .
C102 C -0.1010(2) 0.38497(12) 0.69333(11) 0.0239(5) Uani 1 1 d . . .
H10 H -0.1543 0.3644 0.6682 0.029 Uiso 1 1 calc R . .
C103 C 0.0090(2) 0.41170(11) 0.66986(11) 0.0232(5) Uani 1 1 d . . .
C104 C 0.1404(2) 0.43282(12) 0.59301(11) 0.0245(5) Uani 1 1 d . . .
C105 C 0.1707(3) 0.42964(13) 0.53187(12) 0.0304(6) Uani 1 1 d . . .
H10A H 0.1173 0.4098 0.5061 0.036 Uiso 1 1 calc R . .
C106 C 0.2768(3) 0.45533(14) 0.51092(12) 0.0327(6) Uani 1 1 d . . .
H10B H 0.2963 0.4523 0.4711 0.039 Uiso 1 1 calc R . .
C107 C 0.3589(3) 0.48692(14) 0.54948(13) 0.0325(6) Uani 1 1 d . . .
H10C H 0.4304 0.5051 0.5346 0.039 Uiso 1 1 calc R . .
C108 C 0.3324(2) 0.49048(13) 0.60815(12) 0.0284(5) Uani 1 1 d . . .
H10D H 0.3874 0.5103 0.6332 0.034 Uiso 1 1 calc R . .
C109 C 0.2215(2) 0.46423(12) 0.63155(11) 0.0241(5) Uani 1 1 d . . .
C110 C 0.0909(2) 0.44386(11) 0.70944(11) 0.0230(5) Uani 1 1 d . . .
C111 C 0.0582(2) 0.44857(12) 0.77002(11) 0.0243(5) Uani 1 1 d . . .
H11A H 0.1090 0.4703 0.7953 0.029 Uiso 1 1 calc R . .
C112 C -0.0478(2) 0.42133(11) 0.79186(10) 0.0222(5) Uani 1 1 d . . .
C113 C -0.3358(2) 0.34384(12) 0.74925(11) 0.0235(5) Uani 1 1 d . . .
C114 C -0.4662(3) 0.35330(15) 0.65946(13) 0.0366(7) Uani 1 1 d . . .
H11B H -0.4511 0.3125 0.6569 0.055 Uiso 1 1 calc R . .
H11D H -0.4404 0.3715 0.6235 0.055 Uiso 1 1 calc R . .
H11C H -0.5549 0.3601 0.6655 0.055 Uiso 1 1 calc R . .
C115 C -0.3789(3) 0.43970(12) 0.70835(13) 0.0300(6) Uani 1 1 d . . .
H11E H -0.3203 0.4505 0.6782 0.045 Uiso 1 1 calc R . .
H11F H -0.3471 0.4521 0.7460 0.045 Uiso 1 1 calc R . .
H11G H -0.4594 0.4576 0.7007 0.045 Uiso 1 1 calc R . .
C116 C -0.5267(3) 0.28508(15) 0.76583(15) 0.0399(7) Uani 1 1 d . . .
H11H H -0.5520 0.2601 0.7341 0.060 Uiso 1 1 calc R . .
H11J H -0.5683 0.3217 0.7616 0.060 Uiso 1 1 calc R . .
H11I H -0.5497 0.2680 0.8028 0.060 Uiso 1 1 calc R . .
C117 C -0.3134(3) 0.24712(14) 0.79000(17) 0.0431(8) Uani 1 1 d . . .
H11K H -0.2259 0.2528 0.7804 0.065 Uiso 1 1 calc R . .
H11M H -0.3416 0.2108 0.7745 0.065 Uiso 1 1 calc R . .
H11L H -0.3229 0.2473 0.8321 0.065 Uiso 1 1 calc R . .
C118 C -0.0054(2) 0.42984(12) 0.89586(11) 0.0245(5) Uani 1 1 d . . .
C119 C -0.0065(3) 0.43736(14) 1.00372(12) 0.0342(6) Uani 1 1 d . . .
H11N H 0.0428 0.4027 1.0008 0.051 Uiso 1 1 calc R . .
H11O H -0.0800 0.4301 1.0273 0.051 Uiso 1 1 calc R . .
H11P H 0.0437 0.4671 1.0218 0.051 Uiso 1 1 calc R . .
C120 C -0.1552(3) 0.49462(14) 0.94362(14) 0.0343(6) Uani 1 1 d . . .
H12B H -0.1610 0.5128 0.9057 0.051 Uiso 1 1 calc R . .
H12A H -0.1452 0.5236 0.9736 0.051 Uiso 1 1 calc R . .
H12C H -0.2311 0.4730 0.9508 0.051 Uiso 1 1 calc R . .
C121 C 0.1423(3) 0.35588(15) 0.86172(14) 0.0414(7) Uani 1 1 d . . .
H12E H 0.0655 0.3393 0.8464 0.062 Uiso 1 1 calc R . .
H12D H 0.1845 0.3284 0.8867 0.062 Uiso 1 1 calc R . .
H12F H 0.1967 0.3661 0.8296 0.062 Uiso 1 1 calc R . .
C122 C 0.2180(3) 0.43383(17) 0.92811(14) 0.0419(8) Uani 1 1 d . . .
H12H H 0.2313 0.4136 0.9646 0.063 Uiso 1 1 calc R . .
H12G H 0.1983 0.4735 0.9362 0.063 Uiso 1 1 calc R . .
H12I H 0.2934 0.4318 0.9048 0.063 Uiso 1 1 calc R . .
C151 C 0.1434(2) 0.14491(11) 0.52747(10) 0.0217(5) Uani 1 1 d . . .
C152 C 0.1224(2) 0.14658(11) 0.58682(10) 0.0232(5) Uani 1 1 d . . .
H15 H 0.1825 0.1635 0.6115 0.028 Uiso 1 1 calc R . .
C153 C 0.0102(2) 0.12294(11) 0.61152(11) 0.0219(5) Uani 1 1 d . . .
C154 C -0.1179(2) 0.10643(12) 0.69054(11) 0.0236(5) Uani 1 1 d . . .
C155 C -0.1428(3) 0.11080(13) 0.75207(11) 0.0293(6) Uani 1 1 d . . .
H15D H -0.0838 0.1282 0.7770 0.035 Uiso 1 1 calc R . .
C156 C -0.2528(3) 0.08951(13) 0.77445(12) 0.0313(6) Uani 1 1 d . . .
H15E H -0.2683 0.0926 0.8146 0.038 Uiso 1 1 calc R . .
C157 C -0.3439(3) 0.06276(12) 0.73722(12) 0.0286(5) Uani 1 1 d . . .
H15F H -0.4185 0.0486 0.7532 0.034 Uiso 1 1 calc R . .
C158 C -0.3229(2) 0.05767(12) 0.67818(12) 0.0263(5) Uani 1 1 d . . .
H15G H -0.3828 0.0395 0.6543 0.032 Uiso 1 1 calc R . .
C159 C -0.2104(2) 0.07983(11) 0.65275(11) 0.0227(5) Uani 1 1 d . . .
C160 C -0.0818(2) 0.09578(11) 0.57314(11) 0.0212(5) Uani 1 1 d . . .
C161 C -0.0561(2) 0.09257(11) 0.51170(11) 0.0224(5) Uani 1 1 d . . .
H16 H -0.1133 0.0739 0.4868 0.027 Uiso 1 1 calc R . .
C162 C 0.0515(2) 0.11649(11) 0.48846(10) 0.0201(4) Uani 1 1 d . . .
C163 C 0.3521(2) 0.18685(12) 0.52594(11) 0.0238(5) Uani 1 1 d . . .
C164 C 0.5439(3) 0.24368(17) 0.50592(15) 0.0403(7) Uani 1 1 d . . .
H16F H 0.5759 0.2662 0.5383 0.060 Uiso 1 1 calc R . .
H16D H 0.5632 0.2627 0.4695 0.060 Uiso 1 1 calc R . .
H16E H 0.5826 0.2062 0.5065 0.060 Uiso 1 1 calc R . .
C165 C 0.3311(3) 0.28523(14) 0.48811(16) 0.0412(7) Uani 1 1 d . . .
H16G H 0.3247 0.2820 0.4460 0.062 Uiso 1 1 calc R . .
H16I H 0.3707 0.3212 0.4983 0.062 Uiso 1 1 calc R . .
H16H H 0.2479 0.2838 0.5049 0.062 Uiso 1 1 calc R . .
C166 C 0.4920(3) 0.17420(14) 0.61248(13) 0.0340(6) Uani 1 1 d . . .
H16J H 0.5789 0.1645 0.6052 0.051 Uiso 1 1 calc R . .
H16L H 0.4659 0.1572 0.6490 0.051 Uiso 1 1 calc R . .
H16K H 0.4833 0.2154 0.6147 0.051 Uiso 1 1 calc R . .
C167 C 0.3948(3) 0.08987(12) 0.56407(13) 0.0299(6) Uani 1 1 d . . .
H16N H 0.3431 0.0789 0.5968 0.045 Uiso 1 1 calc R . .
H16M H 0.4757 0.0711 0.5672 0.045 Uiso 1 1 calc R . .
H16O H 0.3539 0.0786 0.5279 0.045 Uiso 1 1 calc R . .
C168 C -0.0018(2) 0.11436(11) 0.38530(11) 0.0219(5) Uani 1 1 d . . .
C169 C -0.1211(3) 0.19516(13) 0.42587(12) 0.0305(6) Uani 1 1 d . . .
H16P H -0.1673 0.2248 0.4055 0.046 Uiso 1 1 calc R . .
H16R H -0.0378 0.2089 0.4356 0.046 Uiso 1 1 calc R . .
H16Q H -0.1648 0.1850 0.4614 0.046 Uiso 1 1 calc R . .
C170 C -0.2273(2) 0.12755(13) 0.35745(13) 0.0320(6) Uani 1 1 d . . .
H17D H -0.2464 0.1551 0.3270 0.048 Uiso 1 1 calc R . .
H17E H -0.2959 0.1261 0.3849 0.048 Uiso 1 1 calc R . .
H17F H -0.2157 0.0901 0.3401 0.048 Uiso 1 1 calc R . .
C171 C 0.1298(3) 0.04434(12) 0.33531(12) 0.0282(5) Uani 1 1 d . . .
H17G H 0.1153 0.0160 0.3052 0.042 Uiso 1 1 calc R . .
H17H H 0.1356 0.0257 0.3730 0.042 Uiso 1 1 calc R . .
H17I H 0.2075 0.0644 0.3275 0.042 Uiso 1 1 calc R . .
C172 C -0.0140(3) 0.10652(14) 0.27707(11) 0.0311(6) Uani 1 1 d . . .
H17K H 0.0578 0.1070 0.2513 0.047 Uiso 1 1 calc R . .
H17J H -0.0474 0.1449 0.2807 0.047 Uiso 1 1 calc R . .
H17L H -0.0780 0.0815 0.2610 0.047 Uiso 1 1 calc R . .
N201 N 0.6972(3) 0.30338(13) 0.35880(15) 0.0467(7) Uani 1 1 d . . .
C201 C 0.6181(3) 0.27925(14) 0.33519(15) 0.0369(7) Uani 1 1 d . . .
C202 C 0.5177(3) 0.24703(15) 0.30585(17) 0.0436(8) Uani 1 1 d . . .
H20G H 0.5448 0.2360 0.2672 0.065 Uiso 1 1 calc R . .
H20H H 0.4433 0.2707 0.3027 0.065 Uiso 1 1 calc R . .
H20I H 0.4985 0.2131 0.3284 0.065 Uiso 1 1 calc R . .
N202 N 0.2910(3) 0.23211(15) -0.0925(2) 0.0673(11) Uani 1 1 d . . .
C203 C 0.3682(4) 0.25674(15) -0.0662(2) 0.0541(11) Uani 1 1 d . . .
C204 C 0.4633(4) 0.28833(17) -0.0350(2) 0.0583(11) Uani 1 1 d . . .
H20F H 0.4837 0.3227 -0.0565 0.087 Uiso 1 1 calc R . .
H20E H 0.5378 0.2649 -0.0307 0.087 Uiso 1 1 calc R . .
H20D H 0.4324 0.2986 0.0033 0.087 Uiso 1 1 calc R . .
N203 N -0.2208(4) 0.24705(17) 0.63183(19) 0.0648(10) Uani 1 1 d . . .
C205 C -0.1521(4) 0.26146(16) 0.5970(2) 0.0521(10) Uani 1 1 d . . .
C206 C -0.0628(4) 0.28141(19) 0.55249(19) 0.0615(11) Uani 1 1 d . . .
H20M H -0.1079 0.2905 0.5168 0.092 Uiso 1 1 calc R . .
H20O H -0.0020 0.2516 0.5448 0.092 Uiso 1 1 calc R . .
H20N H -0.0197 0.3152 0.5667 0.092 Uiso 1 1 calc R . .
N204 N -0.7663(4) 0.28299(19) 0.6505(2) 0.0731(11) Uani 1 1 d . . .
C207 C -0.8284(4) 0.2694(2) 0.6898(2) 0.0599(11) Uani 1 1 d . . .
C208 C -0.9035(4) 0.25043(19) 0.7383(2) 0.0634(11) Uani 1 1 d . . .
H20J H -0.9345 0.2122 0.7306 0.095 Uiso 1 1 calc R . .
H20K H -0.9738 0.2762 0.7433 0.095 Uiso 1 1 calc R . .
H20L H -0.8527 0.2502 0.7736 0.095 Uiso 1 1 calc R . .


_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 N1 2.031(2) . ?
Zn1 N4 2.034(2) . ?
Zn1 Cl1 2.2306(8) . ?
Zn1 Cl2 2.2473(7) . ?
Zn2 N51 2.029(2) . ?
Zn2 N54 2.037(2) . ?
Zn2 Cl4 2.2343(8) . ?
Zn2 Cl3 2.2369(7) . ?
Zn3 N104 2.029(2) . ?
Zn3 N101 2.030(2) . ?
Zn3 Cl5 2.2247(8) . ?
Zn3 Cl6 2.2376(9) . ?
Zn4 N151 2.025(2) . ?
Zn4 N154 2.031(2) . ?
Zn4 Cl8 2.2306(8) . ?
Zn4 Cl7 2.2332(8) . ?
N1 C13 1.345(3) . ?
N1 C1 1.397(3) . ?
N2 C13 1.355(3) . ?
N2 C15 1.451(4) . ?
N2 C14 1.465(3) . ?
N3 C13 1.338(3) . ?
N3 C17 1.464(3) . ?
N3 C16 1.465(3) . ?
N4 C18 1.351(3) . ?
N4 C12 1.398(3) . ?
N5 C18 1.352(3) . ?
N5 C20 1.450(4) . ?
N5 C19 1.464(3) . ?
N6 C18 1.337(3) . ?
N6 C22 1.456(3) . ?
N6 C21 1.457(3) . ?
N7 C3 1.347(3) . ?
N7 C4 1.348(3) . ?
N8 C10 1.342(3) . ?
N8 C9 1.347(3) . ?
N51 C63 1.330(3) . ?
N51 C51 1.399(3) . ?
N52 C63 1.358(3) . ?
N52 C65 1.461(4) . ?
N52 C64 1.463(3) . ?
N53 C63 1.351(3) . ?
N53 C66 1.455(3) . ?
N53 C67 1.458(4) . ?
N54 C68 1.345(3) . ?
N54 C62 1.395(3) . ?
N55 C68 1.351(3) . ?
N55 C70 1.450(4) . ?
N55 C69 1.453(3) . ?
N56 C68 1.342(3) . ?
N56 C72 1.455(3) . ?
N56 C71 1.466(3) . ?
N57 C53 1.333(3) . ?
N57 C54 1.355(3) . ?
N58 C60 1.345(3) . ?
N58 C59 1.346(3) . ?
N101 C113 1.350(3) . ?
N101 C101 1.390(3) . ?
N102 C113 1.348(3) . ?
N102 C114 1.453(3) . ?
N102 C115 1.459(4) . ?
N103 C113 1.341(3) . ?
N103 C117 1.458(4) . ?
N103 C116 1.467(4) . ?
N104 C118 1.345(3) . ?
N104 C112 1.399(3) . ?
N105 C118 1.339(3) . ?
N105 C119 1.458(4) . ?
N105 C120 1.463(4) . ?
N106 C118 1.348(3) . ?
N106 C121 1.453(4) . ?
N106 C122 1.468(4) . ?
N107 C103 1.335(3) . ?
N107 C104 1.357(3) . ?
N108 C110 1.348(3) . ?
N108 C109 1.355(3) . ?
N151 C163 1.341(3) . ?
N151 C151 1.396(3) . ?
N152 C163 1.354(4) . ?
N152 C164 1.457(4) . ?
N152 C165 1.460(4) . ?
N153 C163 1.346(3) . ?
N153 C167 1.456(4) . ?
N153 C166 1.461(3) . ?
N154 C168 1.344(3) . ?
N154 C162 1.400(3) . ?
N155 C168 1.356(3) . ?
N155 C169 1.451(4) . ?
N155 C170 1.462(3) . ?
N156 C168 1.346(3) . ?
N156 C171 1.455(3) . ?
N156 C172 1.472(3) . ?
N157 C153 1.341(3) . ?
N157 C154 1.347(3) . ?
N158 C160 1.342(3) . ?
N158 C159 1.352(3) . ?
C1 C2 1.378(3) . ?
C1 C12 1.463(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9300 . ?
C3 C10 1.442(3) . ?
C4 C9 1.429(4) . ?
C4 C5 1.431(3) . ?
C5 C6 1.361(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.423(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.415(3) . ?
C11 C12 1.372(3) . ?
C11 H11 0.9300 . ?
C14 H14C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C51 C52 1.364(3) . ?
C51 C62 1.463(3) . ?
C52 C53 1.425(3) . ?
C52 H52 0.9300 . ?
C53 C60 1.447(3) . ?
C54 C55 1.425(3) . ?
C54 C59 1.435(4) . ?
C55 C56 1.360(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.426(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.352(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.428(3) . ?
C58 H58 0.9300 . ?
C60 C61 1.419(3) . ?
C61 C62 1.379(3) . ?
C61 H61 0.9300 . ?
C64 H64C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67C 0.9600 . ?
C67 H67B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C101 C102 1.376(3) . ?
C101 C112 1.461(3) . ?
C102 C103 1.424(4) . ?
C102 H10 0.9300 . ?
C103 C110 1.448(3) . ?
C104 C109 1.420(4) . ?
C104 C105 1.427(4) . ?
C105 C106 1.358(4) . ?
C105 H10A 0.9300 . ?
C106 C107 1.428(4) . ?
C106 H10B 0.9300 . ?
C107 C108 1.364(4) . ?
C107 H10C 0.9300 . ?
C108 C109 1.426(4) . ?
C108 H10D 0.9300 . ?
C110 C111 1.423(4) . ?
C111 C112 1.381(4) . ?
C111 H11A 0.9300 . ?
C114 H11B 0.9600 . ?
C114 H11D 0.9600 . ?
C114 H11C 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C115 H11G 0.9600 . ?
C116 H11H 0.9600 . ?
C116 H11J 0.9600 . ?
C116 H11I 0.9600 . ?
C117 H11K 0.9600 . ?
C117 H11M 0.9600 . ?
C117 H11L 0.9600 . ?
C119 H11N 0.9600 . ?
C119 H11O 0.9600 . ?
C119 H11P 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12C 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12F 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12G 0.9600 . ?
C122 H12I 0.9600 . ?
C151 C152 1.366(3) . ?
C151 C162 1.465(3) . ?
C152 C153 1.424(3) . ?
C152 H15 0.9300 . ?
C153 C160 1.444(3) . ?
C154 C155 1.425(4) . ?
C154 C159 1.433(4) . ?
C155 C156 1.364(4) . ?
C155 H15D 0.9300 . ?
C156 C157 1.417(4) . ?
C156 H15E 0.9300 . ?
C157 C158 1.364(4) . ?
C157 H15F 0.9300 . ?
C158 C159 1.421(4) . ?
C158 H15G 0.9300 . ?
C160 C161 1.424(3) . ?
C161 C162 1.373(3) . ?
C161 H16 0.9300 . ?
C164 H16F 0.9600 . ?
C164 H16D 0.9600 . ?
C164 H16E 0.9600 . ?
C165 H16G 0.9600 . ?
C165 H16I 0.9600 . ?
C165 H16H 0.9600 . ?
C166 H16J 0.9600 . ?
C166 H16L 0.9600 . ?
C166 H16K 0.9600 . ?
C167 H16N 0.9600 . ?
C167 H16M 0.9600 . ?
C167 H16O 0.9600 . ?
C169 H16P 0.9600 . ?
C169 H16R 0.9600 . ?
C169 H16Q 0.9600 . ?
C170 H17D 0.9600 . ?
C170 H17E 0.9600 . ?
C170 H17F 0.9600 . ?
C171 H17G 0.9600 . ?
C171 H17H 0.9600 . ?
C171 H17I 0.9600 . ?
C172 H17K 0.9600 . ?
C172 H17J 0.9600 . ?
C172 H17L 0.9600 . ?
N201 C201 1.136(5) . ?
C201 C202 1.454(5) . ?
C202 H20G 0.9600 . ?
C202 H20H 0.9600 . ?
C202 H20I 0.9600 . ?
N202 C203 1.157(6) . ?
C203 C204 1.426(7) . ?
C204 H20F 0.9600 . ?
C204 H20E 0.9600 . ?
C204 H20D 0.9600 . ?
N203 C205 1.128(6) . ?
C205 C206 1.461(7) . ?
C206 H20M 0.9600 . ?
C206 H20O 0.9600 . ?
C206 H20N 0.9600 . ?
N204 C207 1.155(6) . ?
C207 C208 1.430(7) . ?
C208 H20J 0.9600 . ?
C208 H20K 0.9600 . ?
C208 H20L 0.9600 . ?

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
N1 Zn1 N4 81.74(8) . . ?
N1 Zn1 Cl1 124.02(7) . . ?
N4 Zn1 Cl1 104.85(7) . . ?
N1 Zn1 Cl2 105.05(7) . . ?
N4 Zn1 Cl2 125.64(6) . . ?
Cl1 Zn1 Cl2 113.49(3) . . ?
N51 Zn2 N54 81.99(8) . . ?
N51 Zn2 Cl4 123.20(7) . . ?
N54 Zn2 Cl4 104.65(7) . . ?
N51 Zn2 Cl3 104.74(6) . . ?
N54 Zn2 Cl3 125.25(6) . . ?
Cl4 Zn2 Cl3 114.51(3) . . ?
N104 Zn3 N101 81.81(9) . . ?
N104 Zn3 Cl5 106.80(7) . . ?
N101 Zn3 Cl5 122.26(7) . . ?
N104 Zn3 Cl6 123.39(7) . . ?
N101 Zn3 Cl6 105.05(7) . . ?
Cl5 Zn3 Cl6 114.58(4) . . ?
N151 Zn4 N154 82.09(9) . . ?
N151 Zn4 Cl8 122.39(7) . . ?
N154 Zn4 Cl8 104.85(7) . . ?
N151 Zn4 Cl7 105.36(7) . . ?
N154 Zn4 Cl7 123.74(7) . . ?
Cl8 Zn4 Cl7 115.38(4) . . ?
C13 N1 C1 121.4(2) . . ?
C13 N1 Zn1 119.98(16) . . ?
C1 N1 Zn1 113.05(15) . . ?
C13 N2 C15 121.5(2) . . ?
C13 N2 C14 122.6(2) . . ?
C15 N2 C14 115.3(2) . . ?
C13 N3 C17 120.3(2) . . ?
C13 N3 C16 123.0(2) . . ?
C17 N3 C16 113.9(2) . . ?
C18 N4 C12 122.7(2) . . ?
C18 N4 Zn1 117.57(16) . . ?
C12 N4 Zn1 113.17(15) . . ?
C18 N5 C20 122.2(2) . . ?
C18 N5 C19 122.2(2) . . ?
C20 N5 C19 115.6(2) . . ?
C18 N6 C22 121.8(2) . . ?
C18 N6 C21 122.3(2) . . ?
C22 N6 C21 115.2(2) . . ?
C3 N7 C4 116.5(2) . . ?
C10 N8 C9 116.6(2) . . ?
C63 N51 C51 121.7(2) . . ?
C63 N51 Zn2 119.82(16) . . ?
C51 N51 Zn2 113.20(16) . . ?
C63 N52 C65 120.8(2) . . ?
C63 N52 C64 122.9(2) . . ?
C65 N52 C64 115.8(2) . . ?
C63 N53 C66 122.5(2) . . ?
C63 N53 C67 120.1(2) . . ?
C66 N53 C67 115.0(2) . . ?
C68 N54 C62 122.2(2) . . ?
C68 N54 Zn2 118.65(15) . . ?
C62 N54 Zn2 112.88(15) . . ?
C68 N55 C70 121.5(2) . . ?
C68 N55 C69 122.5(2) . . ?
C70 N55 C69 115.9(2) . . ?
C68 N56 C72 122.6(2) . . ?
C68 N56 C71 121.8(2) . . ?
C72 N56 C71 115.0(2) . . ?
C53 N57 C54 116.6(2) . . ?
C60 N58 C59 116.4(2) . . ?
C113 N101 C101 122.6(2) . . ?
C113 N101 Zn3 117.29(17) . . ?
C101 N101 Zn3 113.52(16) . . ?
C113 N102 C114 122.7(2) . . ?
C113 N102 C115 121.4(2) . . ?
C114 N102 C115 115.6(2) . . ?
C113 N103 C117 120.9(2) . . ?
C113 N103 C116 122.6(3) . . ?
C117 N103 C116 115.6(2) . . ?
C118 N104 C112 122.4(2) . . ?
C118 N104 Zn3 117.41(17) . . ?
C112 N104 Zn3 113.52(17) . . ?
C118 N105 C119 122.5(2) . . ?
C118 N105 C120 121.1(2) . . ?
C119 N105 C120 114.8(2) . . ?
C118 N106 C121 121.7(2) . . ?
C118 N106 C122 122.1(3) . . ?
C121 N106 C122 116.2(3) . . ?
C103 N107 C104 116.5(2) . . ?
C110 N108 C109 116.5(2) . . ?
C163 N151 C151 123.3(2) . . ?
C163 N151 Zn4 117.17(17) . . ?
C151 N151 Zn4 113.48(16) . . ?
C163 N152 C164 122.1(3) . . ?
C163 N152 C165 120.7(2) . . ?
C164 N152 C165 116.0(3) . . ?
C163 N153 C167 121.8(2) . . ?
C163 N153 C166 122.8(2) . . ?
C167 N153 C166 115.2(2) . . ?
C168 N154 C162 122.2(2) . . ?
C168 N154 Zn4 115.99(17) . . ?
C162 N154 Zn4 113.26(16) . . ?
C168 N155 C169 120.9(2) . . ?
C168 N155 C170 123.1(2) . . ?
C169 N155 C170 115.9(2) . . ?
C168 N156 C171 119.8(2) . . ?
C168 N156 C172 121.8(2) . . ?
C171 N156 C172 115.0(2) . . ?
C153 N157 C154 116.5(2) . . ?
C160 N158 C159 117.0(2) . . ?
C2 C1 N1 123.9(2) . . ?
C2 C1 C12 120.1(2) . . ?
N1 C1 C12 115.9(2) . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N7 C3 C2 119.2(2) . . ?
N7 C3 C10 122.0(2) . . ?
C2 C3 C10 118.8(2) . . ?
N7 C4 C9 121.5(2) . . ?
N7 C4 C5 119.6(2) . . ?
C9 C4 C5 118.9(2) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N8 C9 C8 118.6(2) . . ?
N8 C9 C4 122.2(2) . . ?
C8 C9 C4 119.2(2) . . ?
N8 C10 C11 119.3(2) . . ?
N8 C10 C3 121.3(2) . . ?
C11 C10 C3 119.4(2) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 N4 126.0(2) . . ?
C11 C12 C1 119.1(2) . . ?
N4 C12 C1 114.8(2) . . ?
N3 C13 N1 118.4(2) . . ?
N3 C13 N2 118.7(2) . . ?
N1 C13 N2 122.8(2) . . ?
N2 C14 H14C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C18 N4 117.7(2) . . ?
N6 C18 N5 118.5(2) . . ?
N4 C18 N5 123.7(2) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C52 C51 N51 124.1(2) . . ?
C52 C51 C62 120.3(2) . . ?
N51 C51 C62 115.5(2) . . ?
C51 C52 C53 122.0(2) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
N57 C53 C52 120.0(2) . . ?
N57 C53 C60 122.2(2) . . ?
C52 C53 C60 117.7(2) . . ?
N57 C54 C55 119.6(2) . . ?
N57 C54 C59 121.3(2) . . ?
C55 C54 C59 119.0(2) . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.6(2) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 120.4(2) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 121.2(3) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
N58 C59 C58 119.6(2) . . ?
N58 C59 C54 122.2(2) . . ?
C58 C59 C54 118.2(2) . . ?
N58 C60 C61 119.0(2) . . ?
N58 C60 C53 121.3(2) . . ?
C61 C60 C53 119.6(2) . . ?
C62 C61 C60 121.7(2) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 N54 125.9(2) . . ?
C61 C62 C51 118.5(2) . . ?
N54 C62 C51 115.5(2) . . ?
N51 C63 N53 118.8(2) . . ?
N51 C63 N52 123.1(2) . . ?
N53 C63 N52 117.9(2) . . ?
N52 C64 H64C 109.5 . . ?
N52 C64 H64A 109.5 . . ?
H64C C64 H64A 109.5 . . ?
N52 C64 H64B 109.5 . . ?
H64C C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N52 C65 H65A 109.5 . . ?
N52 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N52 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N53 C66 H66C 109.5 . . ?
N53 C66 H66A 109.5 . . ?
H66C C66 H66A 109.5 . . ?
N53 C66 H66B 109.5 . . ?
H66C C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N53 C67 H67A 109.5 . . ?
N53 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
N53 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
N56 C68 N54 117.5(2) . . ?
N56 C68 N55 118.2(2) . . ?
N54 C68 N55 124.1(2) . . ?
N55 C69 H69C 109.5 . . ?
N55 C69 H69A 109.5 . . ?
H69C C69 H69A 109.5 . . ?
N55 C69 H69B 109.5 . . ?
H69C C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N55 C70 H70B 109.5 . . ?
N55 C70 H70A 109.5 . . ?
H70B C70 H70A 109.5 . . ?
N55 C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
N56 C71 H71B 109.5 . . ?
N56 C71 H71A 109.5 . . ?
H71B C71 H71A 109.5 . . ?
N56 C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
N56 C72 H72A 109.5 . . ?
N56 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N56 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C102 C101 N101 124.9(2) . . ?
C102 C101 C112 119.4(2) . . ?
N101 C101 C112 115.5(2) . . ?
C101 C102 C103 121.8(2) . . ?
C101 C102 H10 119.1 . . ?
C103 C102 H10 119.1 . . ?
N107 C103 C102 119.5(2) . . ?
N107 C103 C110 122.0(2) . . ?
C102 C103 C110 118.5(2) . . ?
N107 C104 C109 121.9(2) . . ?
N107 C104 C105 119.0(2) . . ?
C109 C104 C105 119.1(2) . . ?
C106 C105 C104 120.6(3) . . ?
C106 C105 H10A 119.7 . . ?
C104 C105 H10A 119.7 . . ?
C105 C106 C107 120.6(3) . . ?
C105 C106 H10B 119.7 . . ?
C107 C106 H10B 119.7 . . ?
C108 C107 C106 120.0(3) . . ?
C108 C107 H10C 120.0 . . ?
C106 C107 H10C 120.0 . . ?
C107 C108 C109 120.8(3) . . ?
C107 C108 H10D 119.6 . . ?
C109 C108 H10D 119.6 . . ?
N108 C109 C104 121.9(2) . . ?
N108 C109 C108 119.2(2) . . ?
C104 C109 C108 118.9(2) . . ?
N108 C110 C111 119.5(2) . . ?
N108 C110 C103 121.2(2) . . ?
C111 C110 C103 119.3(2) . . ?
C112 C111 C110 121.0(2) . . ?
C112 C111 H11A 119.5 . . ?
C110 C111 H11A 119.5 . . ?
C111 C112 N104 124.9(2) . . ?
C111 C112 C101 119.9(2) . . ?
N104 C112 C101 115.2(2) . . ?
N103 C113 N102 118.8(2) . . ?
N103 C113 N101 117.3(2) . . ?
N102 C113 N101 123.7(2) . . ?
N102 C114 H11B 109.5 . . ?
N102 C114 H11D 109.5 . . ?
H11B C114 H11D 109.5 . . ?
N102 C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
H11D C114 H11C 109.5 . . ?
N102 C115 H11E 109.5 . . ?
N102 C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C115 H11G 109.5 . . ?
H11E C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
N103 C116 H11H 109.5 . . ?
N103 C116 H11J 109.5 . . ?
H11H C116 H11J 109.5 . . ?
N103 C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
H11J C116 H11I 109.5 . . ?
N103 C117 H11K 109.5 . . ?
N103 C117 H11M 109.5 . . ?
H11K C117 H11M 109.5 . . ?
N103 C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
H11M C117 H11L 109.5 . . ?
N105 C118 N104 118.3(2) . . ?
N105 C118 N106 118.6(2) . . ?
N104 C118 N106 122.9(2) . . ?
N105 C119 H11N 109.5 . . ?
N105 C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
N105 C119 H11P 109.5 . . ?
H11N C119 H11P 109.5 . . ?
H11O C119 H11P 109.5 . . ?
N105 C120 H12B 109.5 . . ?
N105 C120 H12A 109.5 . . ?
H12B C120 H12A 109.5 . . ?
N105 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
N106 C121 H12E 109.5 . . ?
N106 C121 H12D 109.5 . . ?
H12E C121 H12D 109.5 . . ?
N106 C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
N106 C122 H12H 109.5 . . ?
N106 C122 H12G 109.5 . . ?
H12H C122 H12G 109.5 . . ?
N106 C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
C152 C151 N151 124.9(2) . . ?
C152 C151 C162 119.7(2) . . ?
N151 C151 C162 115.2(2) . . ?
C151 C152 C153 121.2(2) . . ?
C151 C152 H15 119.4 . . ?
C153 C152 H15 119.4 . . ?
N157 C153 C152 118.9(2) . . ?
N157 C153 C160 121.8(2) . . ?
C152 C153 C160 119.3(2) . . ?
N157 C154 C155 118.8(2) . . ?
N157 C154 C159 122.1(2) . . ?
C155 C154 C159 119.1(2) . . ?
C156 C155 C154 120.1(3) . . ?
C156 C155 H15D 119.9 . . ?
C154 C155 H15D 119.9 . . ?
C155 C156 C157 120.8(3) . . ?
C155 C156 H15E 119.6 . . ?
C157 C156 H15E 119.6 . . ?
C158 C157 C156 120.6(3) . . ?
C158 C157 H15F 119.7 . . ?
C156 C157 H15F 119.7 . . ?
C157 C158 C159 120.6(3) . . ?
C157 C158 H15G 119.7 . . ?
C159 C158 H15G 119.7 . . ?
N158 C159 C158 120.0(2) . . ?
N158 C159 C154 121.2(2) . . ?
C158 C159 C154 118.7(2) . . ?
N158 C160 C161 119.9(2) . . ?
N158 C160 C153 121.4(2) . . ?
C161 C160 C153 118.7(2) . . ?
C162 C161 C160 121.3(2) . . ?
C162 C161 H16 119.4 . . ?
C160 C161 H16 119.4 . . ?
C161 C162 N154 124.9(2) . . ?
C161 C162 C151 119.8(2) . . ?
N154 C162 C151 115.3(2) . . ?
N151 C163 N153 123.4(2) . . ?
N151 C163 N152 118.0(2) . . ?
N153 C163 N152 118.5(2) . . ?
N152 C164 H16F 109.5 . . ?
N152 C164 H16D 109.5 . . ?
H16F C164 H16D 109.5 . . ?
N152 C164 H16E 109.5 . . ?
H16F C164 H16E 109.5 . . ?
H16D C164 H16E 109.5 . . ?
N152 C165 H16G 109.5 . . ?
N152 C165 H16I 109.5 . . ?
H16G C165 H16I 109.5 . . ?
N152 C165 H16H 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16I C165 H16H 109.5 . . ?
N153 C166 H16J 109.5 . . ?
N153 C166 H16L 109.5 . . ?
H16J C166 H16L 109.5 . . ?
N153 C166 H16K 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16L C166 H16K 109.5 . . ?
N153 C167 H16N 109.5 . . ?
N153 C167 H16M 109.5 . . ?
H16N C167 H16M 109.5 . . ?
N153 C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
H16M C167 H16O 109.5 . . ?
N154 C168 N156 117.8(2) . . ?
N154 C168 N155 122.8(2) . . ?
N156 C168 N155 119.3(2) . . ?
N155 C169 H16P 109.5 . . ?
N155 C169 H16R 109.5 . . ?
H16P C169 H16R 109.5 . . ?
N155 C169 H16Q 109.5 . . ?
H16P C169 H16Q 109.5 . . ?
H16R C169 H16Q 109.5 . . ?
N155 C170 H17D 109.5 . . ?
N155 C170 H17E 109.5 . . ?
H17D C170 H17E 109.5 . . ?
N155 C170 H17F 109.5 . . ?
H17D C170 H17F 109.5 . . ?
H17E C170 H17F 109.5 . . ?
N156 C171 H17G 109.5 . . ?
N156 C171 H17H 109.5 . . ?
H17G C171 H17H 109.5 . . ?
N156 C171 H17I 109.5 . . ?
H17G C171 H17I 109.5 . . ?
H17H C171 H17I 109.5 . . ?
N156 C172 H17K 109.5 . . ?
N156 C172 H17J 109.5 . . ?
H17K C172 H17J 109.5 . . ?
N156 C172 H17L 109.5 . . ?
H17K C172 H17L 109.5 . . ?
H17J C172 H17L 109.5 . . ?
N201 C201 C202 178.5(4) . . ?
C201 C202 H20G 109.5 . . ?
C201 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C201 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
N202 C203 C204 178.4(4) . . ?
C203 C204 H20F 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20F C204 H20E 109.5 . . ?
C203 C204 H20D 109.5 . . ?
H20F C204 H20D 109.5 . . ?
H20E C204 H20D 109.5 . . ?
N203 C205 C206 178.7(4) . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
H20O C206 H20N 109.5 . . ?
N204 C207 C208 178.0(5) . . ?
C207 C208 H20J 109.5 . . ?
C207 C208 H20K 109.5 . . ?
H20J C208 H20K 109.5 . . ?
C207 C208 H20L 109.5 . . ?
H20J C208 H20L 109.5 . . ?
H20K C208 H20L 109.5 . . ?

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
N4 Zn1 N1 C13 145.2(2) . . . . ?
Cl1 Zn1 N1 C13 -112.41(18) . . . . ?
Cl2 Zn1 N1 C13 20.4(2) . . . . ?
N4 Zn1 N1 C1 -8.75(17) . . . . ?
Cl1 Zn1 N1 C1 93.64(17) . . . . ?
Cl2 Zn1 N1 C1 -133.54(16) . . . . ?
N1 Zn1 N4 C18 163.21(19) . . . . ?
Cl1 Zn1 N4 C18 40.09(19) . . . . ?
Cl2 Zn1 N4 C18 -94.15(18) . . . . ?
N1 Zn1 N4 C12 10.82(17) . . . . ?
Cl1 Zn1 N4 C12 -112.31(16) . . . . ?
Cl2 Zn1 N4 C12 113.45(15) . . . . ?
N54 Zn2 N51 C63 -147.8(2) . . . . ?
Cl4 Zn2 N51 C63 109.94(19) . . . . ?
Cl3 Zn2 N51 C63 -23.3(2) . . . . ?
N54 Zn2 N51 C51 6.99(17) . . . . ?
Cl4 Zn2 N51 C51 -95.33(17) . . . . ?
Cl3 Zn2 N51 C51 131.44(16) . . . . ?
N51 Zn2 N54 C68 -161.64(19) . . . . ?
Cl4 Zn2 N54 C68 -39.31(19) . . . . ?
Cl3 Zn2 N54 C68 95.93(18) . . . . ?
N51 Zn2 N54 C62 -8.72(16) . . . . ?
Cl4 Zn2 N54 C62 113.61(16) . . . . ?
Cl3 Zn2 N54 C62 -111.15(15) . . . . ?
N104 Zn3 N101 C113 -157.6(2) . . . . ?
Cl5 Zn3 N101 C113 97.70(19) . . . . ?
Cl6 Zn3 N101 C113 -35.1(2) . . . . ?
N104 Zn3 N101 C101 -5.25(18) . . . . ?
Cl5 Zn3 N101 C101 -110.00(17) . . . . ?
Cl6 Zn3 N101 C101 117.23(17) . . . . ?
N101 Zn3 N104 C118 -150.2(2) . . . . ?
Cl5 Zn3 N104 C118 -28.9(2) . . . . ?
Cl6 Zn3 N104 C118 107.1(2) . . . . ?
N101 Zn3 N104 C112 1.92(18) . . . . ?
Cl5 Zn3 N104 C112 123.25(17) . . . . ?
Cl6 Zn3 N104 C112 -100.74(18) . . . . ?
N154 Zn4 N151 C163 159.6(2) . . . . ?
Cl8 Zn4 N151 C163 -97.84(19) . . . . ?
Cl7 Zn4 N151 C163 36.6(2) . . . . ?
N154 Zn4 N151 C151 5.96(17) . . . . ?
Cl8 Zn4 N151 C151 108.56(17) . . . . ?
Cl7 Zn4 N151 C151 -116.96(16) . . . . ?
N151 Zn4 N154 C168 147.4(2) . . . . ?
Cl8 Zn4 N154 C168 25.9(2) . . . . ?
Cl7 Zn4 N154 C168 -109.40(18) . . . . ?
N151 Zn4 N154 C162 -1.42(17) . . . . ?
Cl8 Zn4 N154 C162 -122.94(16) . . . . ?
Cl7 Zn4 N154 C162 101.80(17) . . . . ?
C13 N1 C1 C2 35.5(4) . . . . ?
Zn1 N1 C1 C2 -171.0(2) . . . . ?
C13 N1 C1 C12 -148.2(2) . . . . ?
Zn1 N1 C1 C12 5.4(3) . . . . ?
N1 C1 C2 C3 178.4(2) . . . . ?
C12 C1 C2 C3 2.2(4) . . . . ?
C4 N7 C3 C2 -178.4(2) . . . . ?
C4 N7 C3 C10 0.9(4) . . . . ?
C1 C2 C3 N7 179.3(2) . . . . ?
C1 C2 C3 C10 0.0(4) . . . . ?
C3 N7 C4 C9 0.6(4) . . . . ?
C3 N7 C4 C5 -179.2(2) . . . . ?
N7 C4 C5 C6 -178.3(3) . . . . ?
C9 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C10 N8 C9 C8 -178.5(2) . . . . ?
C10 N8 C9 C4 1.4(4) . . . . ?
C7 C8 C9 N8 -179.3(3) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
N7 C4 C9 N8 -1.9(4) . . . . ?
C5 C4 C9 N8 178.0(2) . . . . ?
N7 C4 C9 C8 178.0(2) . . . . ?
C5 C4 C9 C8 -2.2(4) . . . . ?
C9 N8 C10 C11 179.2(2) . . . . ?
C9 N8 C10 C3 0.2(4) . . . . ?
N7 C3 C10 N8 -1.4(4) . . . . ?
C2 C3 C10 N8 177.9(2) . . . . ?
N7 C3 C10 C11 179.6(2) . . . . ?
C2 C3 C10 C11 -1.1(4) . . . . ?
N8 C10 C11 C12 -179.1(2) . . . . ?
C3 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 N4 178.3(2) . . . . ?
C10 C11 C12 C1 2.3(4) . . . . ?
C18 N4 C12 C11 22.1(4) . . . . ?
Zn1 N4 C12 C11 172.9(2) . . . . ?
C18 N4 C12 C1 -161.7(2) . . . . ?
Zn1 N4 C12 C1 -11.0(3) . . . . ?
C2 C1 C12 C11 -3.4(4) . . . . ?
N1 C1 C12 C11 -179.9(2) . . . . ?
C2 C1 C12 N4 -179.8(2) . . . . ?
N1 C1 C12 N4 3.7(3) . . . . ?
C17 N3 C13 N1 12.3(3) . . . . ?
C16 N3 C13 N1 -147.6(2) . . . . ?
C17 N3 C13 N2 -170.8(2) . . . . ?
C16 N3 C13 N2 29.4(4) . . . . ?
C1 N1 C13 N3 -149.7(2) . . . . ?
Zn1 N1 C13 N3 58.5(3) . . . . ?
C1 N1 C13 N2 33.5(4) . . . . ?
Zn1 N1 C13 N2 -118.2(2) . . . . ?
C15 N2 C13 N3 -149.1(2) . . . . ?
C14 N2 C13 N3 40.1(4) . . . . ?
C15 N2 C13 N1 27.6(4) . . . . ?
C14 N2 C13 N1 -143.1(3) . . . . ?
C22 N6 C18 N4 23.1(3) . . . . ?
C21 N6 C18 N4 -146.2(3) . . . . ?
C22 N6 C18 N5 -161.1(2) . . . . ?
C21 N6 C18 N5 29.6(4) . . . . ?
C12 N4 C18 N6 -150.2(2) . . . . ?
Zn1 N4 C18 N6 60.2(3) . . . . ?
C12 N4 C18 N5 34.3(4) . . . . ?
Zn1 N4 C18 N5 -115.3(2) . . . . ?
C20 N5 C18 N6 -145.0(2) . . . . ?
C19 N5 C18 N6 38.1(4) . . . . ?
C20 N5 C18 N4 30.5(4) . . . . ?
C19 N5 C18 N4 -146.3(3) . . . . ?
C63 N51 C51 C52 -32.7(4) . . . . ?
Zn2 N51 C51 C52 173.1(2) . . . . ?
C63 N51 C51 C62 150.0(2) . . . . ?
Zn2 N51 C51 C62 -4.2(3) . . . . ?
N51 C51 C52 C53 -177.7(2) . . . . ?
C62 C51 C52 C53 -0.5(4) . . . . ?
C54 N57 C53 C52 -178.6(2) . . . . ?
C54 N57 C53 C60 -1.1(4) . . . . ?
C51 C52 C53 N57 176.2(2) . . . . ?
C51 C52 C53 C60 -1.4(4) . . . . ?
C53 N57 C54 C55 178.1(2) . . . . ?
C53 N57 C54 C59 -0.2(4) . . . . ?
N57 C54 C55 C56 -178.9(3) . . . . ?
C59 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C57 -0.8(4) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C59 0.4(4) . . . . ?
C60 N58 C59 C58 -179.4(2) . . . . ?
C60 N58 C59 C54 -0.3(4) . . . . ?
C57 C58 C59 N58 177.4(3) . . . . ?
C57 C58 C59 C54 -1.8(4) . . . . ?
N57 C54 C59 N58 1.0(4) . . . . ?
C55 C54 C59 N58 -177.3(2) . . . . ?
N57 C54 C59 C58 -179.9(2) . . . . ?
C55 C54 C59 C58 1.8(4) . . . . ?
C59 N58 C60 C61 177.3(2) . . . . ?
C59 N58 C60 C53 -1.0(4) . . . . ?
N57 C53 C60 N58 1.8(4) . . . . ?
C52 C53 C60 N58 179.4(2) . . . . ?
N57 C53 C60 C61 -176.5(2) . . . . ?
C52 C53 C60 C61 1.1(4) . . . . ?
N58 C60 C61 C62 -177.0(2) . . . . ?
C53 C60 C61 C62 1.3(4) . . . . ?
C60 C61 C62 N54 -179.3(2) . . . . ?
C60 C61 C62 C51 -3.3(4) . . . . ?
C68 N54 C62 C61 -23.1(4) . . . . ?
Zn2 N54 C62 C61 -174.9(2) . . . . ?
C68 N54 C62 C51 160.8(2) . . . . ?
Zn2 N54 C62 C51 9.0(3) . . . . ?
C52 C51 C62 C61 2.9(4) . . . . ?
N51 C51 C62 C61 -179.7(2) . . . . ?
C52 C51 C62 N54 179.4(2) . . . . ?
N51 C51 C62 N54 -3.2(3) . . . . ?
C51 N51 C63 N53 148.1(2) . . . . ?
Zn2 N51 C63 N53 -59.3(3) . . . . ?
C51 N51 C63 N52 -35.8(4) . . . . ?
Zn2 N51 C63 N52 116.8(2) . . . . ?
C66 N53 C63 N51 145.7(2) . . . . ?
C67 N53 C63 N51 -15.7(4) . . . . ?
C66 N53 C63 N52 -30.6(4) . . . . ?
C67 N53 C63 N52 168.0(2) . . . . ?
C65 N52 C63 N51 -26.6(4) . . . . ?
C64 N52 C63 N51 144.8(3) . . . . ?
C65 N52 C63 N53 149.5(2) . . . . ?
C64 N52 C63 N53 -39.1(4) . . . . ?
C72 N56 C68 N54 147.0(3) . . . . ?
C71 N56 C68 N54 -23.8(3) . . . . ?
C72 N56 C68 N55 -28.6(4) . . . . ?
C71 N56 C68 N55 160.6(2) . . . . ?
C62 N54 C68 N56 150.5(2) . . . . ?
Zn2 N54 C68 N56 -59.2(3) . . . . ?
C62 N54 C68 N55 -34.2(4) . . . . ?
Zn2 N54 C68 N55 116.1(2) . . . . ?
C70 N55 C68 N56 144.5(2) . . . . ?
C69 N55 C68 N56 -39.8(4) . . . . ?
C70 N55 C68 N54 -30.8(4) . . . . ?
C69 N55 C68 N54 144.9(3) . . . . ?
C113 N101 C101 C102 -26.9(4) . . . . ?
Zn3 N101 C101 C102 -177.6(2) . . . . ?
C113 N101 C101 C112 158.3(2) . . . . ?
Zn3 N101 C101 C112 7.6(3) . . . . ?
N101 C101 C102 C103 -174.3(2) . . . . ?
C112 C101 C102 C103 0.3(4) . . . . ?
C104 N107 C103 C102 -179.3(2) . . . . ?
C104 N107 C103 C110 1.2(4) . . . . ?
C101 C102 C103 N107 -179.7(2) . . . . ?
C101 C102 C103 C110 -0.2(4) . . . . ?
C103 N107 C104 C109 -1.0(4) . . . . ?
C103 N107 C104 C105 -179.4(3) . . . . ?
N107 C104 C105 C106 179.7(3) . . . . ?
C109 C104 C105 C106 1.2(4) . . . . ?
C104 C105 C106 C107 -1.2(5) . . . . ?
C105 C106 C107 C108 1.4(5) . . . . ?
C106 C107 C108 C109 -1.7(4) . . . . ?
C110 N108 C109 C104 0.2(4) . . . . ?
C110 N108 C109 C108 -179.7(2) . . . . ?
N107 C104 C109 N108 0.2(4) . . . . ?
C105 C104 C109 N108 178.7(3) . . . . ?
N107 C104 C109 C108 -179.9(2) . . . . ?
C105 C104 C109 C108 -1.5(4) . . . . ?
C107 C108 C109 N108 -178.4(3) . . . . ?
C107 C108 C109 C104 1.7(4) . . . . ?
C109 N108 C110 C111 -179.2(2) . . . . ?
C109 N108 C110 C103 0.1(4) . . . . ?
N107 C103 C110 N108 -0.8(4) . . . . ?
C102 C103 C110 N108 179.7(2) . . . . ?
N107 C103 C110 C111 178.5(3) . . . . ?
C102 C103 C110 C111 -1.0(4) . . . . ?
N108 C110 C111 C112 -178.4(2) . . . . ?
C103 C110 C111 C112 2.3(4) . . . . ?
C110 C111 C112 N104 -179.8(2) . . . . ?
C110 C111 C112 C101 -2.2(4) . . . . ?
C118 N104 C112 C111 -30.1(4) . . . . ?
Zn3 N104 C112 C111 179.3(2) . . . . ?
C118 N104 C112 C101 152.2(2) . . . . ?
Zn3 N104 C112 C101 1.6(3) . . . . ?
C102 C101 C112 C111 0.9(4) . . . . ?
N101 C101 C112 C111 176.0(2) . . . . ?
C102 C101 C112 N104 178.7(2) . . . . ?
N101 C101 C112 N104 -6.1(3) . . . . ?
C117 N103 C113 N102 157.4(3) . . . . ?
C116 N103 C113 N102 -33.4(4) . . . . ?
C117 N103 C113 N101 -26.9(4) . . . . ?
C116 N103 C113 N101 142.2(3) . . . . ?
C114 N102 C113 N103 -33.5(4) . . . . ?
C115 N102 C113 N103 152.1(3) . . . . ?
C114 N102 C113 N101 151.1(3) . . . . ?
C115 N102 C113 N101 -23.2(4) . . . . ?
C101 N101 C113 N103 143.7(3) . . . . ?
Zn3 N101 C113 N103 -66.7(3) . . . . ?
C101 N101 C113 N102 -40.8(4) . . . . ?
Zn3 N101 C113 N102 108.8(2) . . . . ?
C119 N105 C118 N104 142.6(3) . . . . ?
C120 N105 C118 N104 -22.2(4) . . . . ?
C119 N105 C118 N106 -32.4(4) . . . . ?
C120 N105 C118 N106 162.7(3) . . . . ?
C112 N104 C118 N105 151.7(3) . . . . ?
Zn3 N104 C118 N105 -58.8(3) . . . . ?
C112 N104 C118 N106 -33.5(4) . . . . ?
Zn3 N104 C118 N106 116.0(3) . . . . ?
C121 N106 C118 N105 147.4(3) . . . . ?
C122 N106 C118 N105 -34.5(4) . . . . ?
C121 N106 C118 N104 -27.4(4) . . . . ?
C122 N106 C118 N104 150.7(3) . . . . ?
C163 N151 C151 C152 24.1(4) . . . . ?
Zn4 N151 C151 C152 175.8(2) . . . . ?
C163 N151 C151 C162 -161.1(2) . . . . ?
Zn4 N151 C151 C162 -9.4(3) . . . . ?
N151 C151 C152 C153 172.4(2) . . . . ?
C162 C151 C152 C153 -2.3(4) . . . . ?
C154 N157 C153 C152 178.1(2) . . . . ?
C154 N157 C153 C160 -0.1(4) . . . . ?
C151 C152 C153 N157 -177.0(2) . . . . ?
C151 C152 C153 C160 1.2(4) . . . . ?
C153 N157 C154 C155 -179.8(2) . . . . ?
C153 N157 C154 C159 -0.5(4) . . . . ?
N157 C154 C155 C156 179.8(3) . . . . ?
C159 C154 C155 C156 0.4(4) . . . . ?
C154 C155 C156 C157 0.1(4) . . . . ?
C155 C156 C157 C158 0.2(4) . . . . ?
C156 C157 C158 C159 -1.0(4) . . . . ?
C160 N158 C159 C158 -179.1(2) . . . . ?
C160 N158 C159 C154 -0.5(4) . . . . ?
C157 C158 C159 N158 -179.9(2) . . . . ?
C157 C158 C159 C154 1.5(4) . . . . ?
N157 C154 C159 N158 0.8(4) . . . . ?
C155 C154 C159 N158 -179.8(2) . . . . ?
N157 C154 C159 C158 179.5(2) . . . . ?
C155 C154 C159 C158 -1.2(4) . . . . ?
C159 N158 C160 C161 -179.0(2) . . . . ?
C159 N158 C160 C153 -0.1(4) . . . . ?
N157 C153 C160 N158 0.3(4) . . . . ?
C152 C153 C160 N158 -177.8(2) . . . . ?
N157 C153 C160 C161 179.3(2) . . . . ?
C152 C153 C160 C161 1.1(4) . . . . ?
N158 C160 C161 C162 176.6(2) . . . . ?
C153 C160 C161 C162 -2.3(4) . . . . ?
C160 C161 C162 N154 178.6(2) . . . . ?
C160 C161 C162 C151 1.3(4) . . . . ?
C168 N154 C162 C161 32.8(4) . . . . ?
Zn4 N154 C162 C161 179.4(2) . . . . ?
C168 N154 C162 C151 -149.8(2) . . . . ?
Zn4 N154 C162 C151 -3.2(3) . . . . ?
C152 C151 C162 C161 1.0(4) . . . . ?
N151 C151 C162 C161 -174.1(2) . . . . ?
C152 C151 C162 N154 -176.5(2) . . . . ?
N151 C151 C162 N154 8.4(3) . . . . ?
C151 N151 C163 N153 41.5(4) . . . . ?
Zn4 N151 C163 N153 -109.3(2) . . . . ?
C151 N151 C163 N152 -142.0(3) . . . . ?
Zn4 N151 C163 N152 67.2(3) . . . . ?
C167 N153 C163 N151 23.7(4) . . . . ?
C166 N153 C163 N151 -151.0(3) . . . . ?
C167 N153 C163 N152 -152.7(3) . . . . ?
C166 N153 C163 N152 32.6(4) . . . . ?
C164 N152 C163 N151 -141.4(3) . . . . ?
C165 N152 C163 N151 25.7(4) . . . . ?
C164 N152 C163 N153 35.2(4) . . . . ?
C165 N152 C163 N153 -157.6(3) . . . . ?
C162 N154 C168 N156 -148.1(2) . . . . ?
Zn4 N154 C168 N156 66.1(3) . . . . ?
C162 N154 C168 N155 35.5(4) . . . . ?
Zn4 N154 C168 N155 -110.3(2) . . . . ?
C171 N156 C168 N154 14.6(4) . . . . ?
C172 N156 C168 N154 -143.6(2) . . . . ?
C171 N156 C168 N155 -168.8(2) . . . . ?
C172 N156 C168 N155 33.0(4) . . . . ?
C169 N155 C168 N154 24.4(4) . . . . ?
C170 N155 C168 N154 -151.8(3) . . . . ?
C169 N155 C168 N156 -152.0(2) . . . . ?
C170 N155 C168 N156 31.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.08
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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/. 
# 
# 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_rl21
_database_code_depnum_ccdc_archive 'CCDC 1016467'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                              
 ?                                                                             
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 N8, 2(H2 O)'
_chemical_formula_sum            'C22 H34 N8 O2'
_chemical_formula_weight         442.57

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   15.900(3)
_cell_length_b                   9.2100(18)
_cell_length_c                   16.379(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.82(3)
_cell_angle_gamma                90.00
_cell_volume                     2390.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.04

_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13359
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         30.04
_reflns_number_total             6949
_reflns_number_gt                5562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0367P)²+10.8827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6949
_refine_ls_number_parameters     309
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.2687
_refine_ls_wR_factor_gt          0.2642
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34012(17) 0.5650(3) 0.59135(16) 0.0230(5) Uani 1 1 d . . .
N2 N 0.34145(19) 0.3671(3) 0.67829(18) 0.0282(6) Uani 1 1 d . . .
N3 N 0.34492(18) 0.3274(3) 0.53851(18) 0.0267(6) Uani 1 1 d . . .
N4 N 0.17546(17) 0.4752(3) 0.54905(17) 0.0246(5) Uani 1 1 d . . .
N5 N 0.07547(18) 0.2992(3) 0.56634(18) 0.0285(6) Uani 1 1 d . . .
N6 N 0.10631(18) 0.3512(3) 0.43318(18) 0.0269(6) Uani 1 1 d . . .
N7 N 0.31589(17) 0.9285(3) 0.38225(16) 0.0233(5) Uani 1 1 d . . .
N8 N 0.14117(17) 0.8632(3) 0.35097(17) 0.0237(5) Uani 1 1 d . . .
C1 C 0.2944(2) 0.6309(3) 0.52608(19) 0.0219(6) Uani 1 1 d . . .
C2 C 0.3278(2) 0.7458(3) 0.48545(19) 0.0234(6) Uani 1 1 d . . .
H2 H 0.3839 0.7716 0.4985 0.028 Uiso 1 1 calc R . .
C3 C 0.27931(19) 0.8252(3) 0.42459(18) 0.0212(6) Uani 1 1 d . . .
C4 C 0.2673(2) 0.9982(3) 0.32227(19) 0.0229(6) Uani 1 1 d . . .
C5 C 0.3053(2) 1.1013(4) 0.2721(2) 0.0272(7) Uani 1 1 d . . .
H5 H 0.3621 1.1246 0.2825 0.033 Uiso 1 1 calc R . .
C6 C 0.2581(2) 1.1662(4) 0.2086(2) 0.0275(7) Uani 1 1 d . . .
H6 H 0.2836 1.2312 0.1749 0.033 Uiso 1 1 calc R . .
C7 C 0.1712(2) 1.1354(4) 0.1937(2) 0.0278(7) Uani 1 1 d . . .
H7 H 0.1399 1.1810 0.1506 0.033 Uiso 1 1 calc R . .
C8 C 0.1324(2) 1.0392(4) 0.2419(2) 0.0263(6) Uani 1 1 d . . .
H8 H 0.0748 1.0220 0.2321 0.032 Uiso 1 1 calc R . .
C9 C 0.1795(2) 0.9654(3) 0.30707(19) 0.0222(6) Uani 1 1 d . . .
C10 C 0.1904(2) 0.7915(3) 0.40774(18) 0.0219(6) Uani 1 1 d . . .
C11 C 0.1562(2) 0.6745(4) 0.4506(2) 0.0243(6) Uani 1 1 d . . .
H11 H 0.0990 0.6535 0.4412 0.029 Uiso 1 1 calc R . .
C12 C 0.2054(2) 0.5911(3) 0.50562(19) 0.0223(6) Uani 1 1 d . . .
C13 C 0.3399(2) 0.4226(3) 0.60116(19) 0.0228(6) Uani 1 1 d . . .
C14 C 0.3115(3) 0.4561(4) 0.7431(2) 0.0378(9) Uani 1 1 d . . .
H14B H 0.3560 0.5190 0.7647 0.057 Uiso 1 1 calc R . .
H14A H 0.2942 0.3946 0.7859 0.057 Uiso 1 1 calc R . .
H14C H 0.2644 0.5134 0.7213 0.057 Uiso 1 1 calc R . .
C15 C 0.3906(3) 0.2391(5) 0.7041(3) 0.0527(13) Uani 1 1 d . . .
H15A H 0.4234 0.2085 0.6606 0.079 Uiso 1 1 calc R . .
H15B H 0.3532 0.1622 0.7171 0.079 Uiso 1 1 calc R . .
H15C H 0.4277 0.2622 0.7516 0.079 Uiso 1 1 calc R . .
C16 C 0.3955(2) 0.3592(4) 0.4708(2) 0.0328(8) Uani 1 1 d . . .
H16B H 0.4380 0.2857 0.4679 0.049 Uiso 1 1 calc R . .
H16A H 0.4221 0.4522 0.4793 0.049 Uiso 1 1 calc R . .
H16C H 0.3599 0.3605 0.4205 0.049 Uiso 1 1 calc R . .
C17 C 0.3085(3) 0.1817(4) 0.5400(3) 0.0360(8) Uani 1 1 d . . .
H17A H 0.2827 0.1580 0.4865 0.054 Uiso 1 1 calc R . .
H17B H 0.2667 0.1788 0.5790 0.054 Uiso 1 1 calc R . .
H17C H 0.3522 0.1126 0.5554 0.054 Uiso 1 1 calc R . .
C18 C 0.1209(2) 0.3812(3) 0.5157(2) 0.0237(6) Uani 1 1 d . . .
C19 C 0.0845(3) 0.3324(4) 0.6546(2) 0.0353(8) Uani 1 1 d . . .
H19A H 0.0373 0.2929 0.6800 0.053 Uiso 1 1 calc R . .
H19B H 0.0861 0.4357 0.6622 0.053 Uiso 1 1 calc R . .
H19C H 0.1358 0.2902 0.6789 0.053 Uiso 1 1 calc R . .
C20 C 0.0637(3) 0.1433(4) 0.5505(3) 0.0372(8) Uani 1 1 d . . .
H20A H 0.0690 0.1238 0.4936 0.056 Uiso 1 1 calc R . .
H20B H 0.0087 0.1144 0.5644 0.056 Uiso 1 1 calc R . .
H20C H 0.1059 0.0895 0.5833 0.056 Uiso 1 1 calc R . .
C21 C 0.1699(2) 0.3735(4) 0.3763(2) 0.0319(7) Uani 1 1 d . . .
H21A H 0.1721 0.2900 0.3414 0.048 Uiso 1 1 calc R . .
H21B H 0.2238 0.3874 0.4062 0.048 Uiso 1 1 calc R . .
H21C H 0.1558 0.4578 0.3435 0.048 Uiso 1 1 calc R . .
C22 C 0.0241(2) 0.3101(5) 0.3952(2) 0.0361(8) Uani 1 1 d . . .
H22B H 0.0094 0.3722 0.3492 0.054 Uiso 1 1 calc R . .
H22A H -0.0172 0.3196 0.4343 0.054 Uiso 1 1 calc R . .
H22C H 0.0259 0.2111 0.3770 0.054 Uiso 1 1 calc R . .
O1 O 0.47494(18) 0.7433(3) 0.66827(18) 0.0392(7) Uani 1 1 d D . .
H1B H 0.466(3) 0.822(3) 0.643(3) 0.059 Uiso 1 1 d D . .
H1A H 0.434(2) 0.685(4) 0.651(3) 0.059 Uiso 1 1 d D . .
O2 O 0.49295(16) 0.9973(3) 0.41511(16) 0.0326(6) Uani 1 1 d D . .
H2B H 0.4408(14) 0.978(5) 0.413(3) 0.049 Uiso 1 1 d D . .
H2A H 0.502(3) 1.080(3) 0.400(3) 0.049 Uiso 1 1 d 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
N1 C13 1.321(4) . ?
N1 C1 1.382(4) . ?
N2 C13 1.361(4) . ?
N2 C14 1.452(5) . ?
N2 C15 1.458(5) . ?
N3 C13 1.357(4) . ?
N3 C16 1.454(4) . ?
N3 C17 1.463(5) . ?
N4 C18 1.312(4) . ?
N4 C12 1.389(4) . ?
N5 C18 1.372(4) . ?
N5 C20 1.469(5) . ?
N5 C19 1.472(5) . ?
N6 C18 1.379(4) . ?
N6 C21 1.446(4) . ?
N6 C22 1.449(4) . ?
N7 C3 1.339(4) . ?
N7 C4 1.359(4) . ?
N8 C10 1.338(4) . ?
N8 C9 1.359(4) . ?
C1 C2 1.380(4) . ?
C1 C12 1.473(4) . ?
C2 C3 1.412(4) . ?
C2 H2 0.9300 . ?
C3 C10 1.452(4) . ?
C4 C5 1.423(4) . ?
C4 C9 1.430(4) . ?
C5 C6 1.367(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.423(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.419(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C14 H14B 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
O1 H1B 0.841(19) . ?
O1 H1A 0.865(19) . ?
O2 H2B 0.846(19) . ?
O2 H2A 0.825(19) . ?

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
C13 N1 C1 121.6(3) . . ?
C13 N2 C14 119.0(3) . . ?
C13 N2 C15 122.7(3) . . ?
C14 N2 C15 116.4(3) . . ?
C13 N3 C16 121.2(3) . . ?
C13 N3 C17 122.1(3) . . ?
C16 N3 C17 116.3(3) . . ?
C18 N4 C12 122.5(3) . . ?
C18 N5 C20 119.8(3) . . ?
C18 N5 C19 117.8(3) . . ?
C20 N5 C19 112.1(3) . . ?
C18 N6 C21 122.3(3) . . ?
C18 N6 C22 122.9(3) . . ?
C21 N6 C22 114.5(3) . . ?
C3 N7 C4 117.7(3) . . ?
C10 N8 C9 116.6(3) . . ?
C2 C1 N1 120.7(3) . . ?
C2 C1 C12 118.9(3) . . ?
N1 C1 C12 120.0(3) . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
N7 C3 C2 119.9(3) . . ?
N7 C3 C10 120.8(3) . . ?
C2 C3 C10 119.3(3) . . ?
N7 C4 C5 119.3(3) . . ?
N7 C4 C9 120.9(3) . . ?
C5 C4 C9 119.7(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N8 C9 C8 119.8(3) . . ?
N8 C9 C4 121.9(3) . . ?
C8 C9 C4 118.2(3) . . ?
N8 C10 C11 119.5(3) . . ?
N8 C10 C3 122.0(3) . . ?
C11 C10 C3 118.4(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 N4 124.3(3) . . ?
C11 C12 C1 119.5(3) . . ?
N4 C12 C1 116.0(3) . . ?
N1 C13 N3 123.2(3) . . ?
N1 C13 N2 119.0(3) . . ?
N3 C13 N2 117.5(3) . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N5 118.3(3) . . ?
N4 C18 N6 126.2(3) . . ?
N5 C18 N6 115.4(3) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H1B O1 H1A 106(4) . . ?
H2B O2 H2A 113(4) . . ?

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
C13 N1 C1 C2 -139.5(3) . . . . ?
C13 N1 C1 C12 48.1(4) . . . . ?
N1 C1 C2 C3 -173.0(3) . . . . ?
C12 C1 C2 C3 -0.4(5) . . . . ?
C4 N7 C3 C2 177.6(3) . . . . ?
C4 N7 C3 C10 -1.2(4) . . . . ?
C1 C2 C3 N7 -174.9(3) . . . . ?
C1 C2 C3 C10 4.0(5) . . . . ?
C3 N7 C4 C5 -175.6(3) . . . . ?
C3 N7 C4 C9 2.1(5) . . . . ?
N7 C4 C5 C6 176.3(3) . . . . ?
C9 C4 C5 C6 -1.4(5) . . . . ?
C4 C5 C6 C7 2.0(5) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C10 N8 C9 C8 175.8(3) . . . . ?
C10 N8 C9 C4 -1.9(4) . . . . ?
C7 C8 C9 N8 -175.7(3) . . . . ?
C7 C8 C9 C4 2.1(5) . . . . ?
N7 C4 C9 N8 -0.6(5) . . . . ?
C5 C4 C9 N8 177.1(3) . . . . ?
N7 C4 C9 C8 -178.3(3) . . . . ?
C5 C4 C9 C8 -0.7(5) . . . . ?
C9 N8 C10 C11 -174.3(3) . . . . ?
C9 N8 C10 C3 2.8(4) . . . . ?
N7 C3 C10 N8 -1.3(5) . . . . ?
C2 C3 C10 N8 179.9(3) . . . . ?
N7 C3 C10 C11 175.8(3) . . . . ?
C2 C3 C10 C11 -3.0(4) . . . . ?
N8 C10 C11 C12 175.6(3) . . . . ?
C3 C10 C11 C12 -1.6(5) . . . . ?
C10 C11 C12 N4 -179.8(3) . . . . ?
C10 C11 C12 C1 5.1(5) . . . . ?
C18 N4 C12 C11 40.9(5) . . . . ?
C18 N4 C12 C1 -143.9(3) . . . . ?
C2 C1 C12 C11 -4.2(5) . . . . ?
N1 C1 C12 C11 168.4(3) . . . . ?
C2 C1 C12 N4 -179.6(3) . . . . ?
N1 C1 C12 N4 -7.0(4) . . . . ?
C1 N1 C13 N3 42.2(5) . . . . ?
C1 N1 C13 N2 -143.1(3) . . . . ?
C16 N3 C13 N1 35.3(5) . . . . ?
C17 N3 C13 N1 -152.1(3) . . . . ?
C16 N3 C13 N2 -139.5(3) . . . . ?
C17 N3 C13 N2 33.1(5) . . . . ?
C14 N2 C13 N1 23.3(5) . . . . ?
C15 N2 C13 N1 -140.7(4) . . . . ?
C14 N2 C13 N3 -161.7(3) . . . . ?
C15 N2 C13 N3 34.3(5) . . . . ?
C12 N4 C18 N5 -160.2(3) . . . . ?
C12 N4 C18 N6 22.6(5) . . . . ?
C20 N5 C18 N4 -136.3(3) . . . . ?
C19 N5 C18 N4 6.2(5) . . . . ?
C20 N5 C18 N6 41.2(4) . . . . ?
C19 N5 C18 N6 -176.3(3) . . . . ?
C21 N6 C18 N4 25.8(5) . . . . ?
C22 N6 C18 N4 -147.5(4) . . . . ?
C21 N6 C18 N5 -151.5(3) . . . . ?
C22 N6 C18 N5 35.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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/. 
# 
# 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_hi_eb5
_database_code_depnum_ccdc_archive 'CCDC 1016468'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Apr 08 10:50:43 2013'
;

_audit_block_code                hi_eb5
_audit_block_refno               1743
_audit_block_usercomment         ebrl11

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(B F4), C32 H54 N14'
_chemical_formula_sum            'C32 H54 B2 F8 N14'
_chemical_formula_weight         808.51
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      110(1)
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   8.10458(13)
_cell_length_b                   30.8148(4)
_cell_length_c                   8.16009(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.0820(16)
_cell_angle_gamma                90
_cell_volume                     2032.74(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18126
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      70.2740
_cell_measurement_theta_min      5.6140
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.0850
_exptl_crystal_size_mid          0.0680
_exptl_crystal_size_min          0.0298
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            57051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.499
_diffrn_reflns_theta_min         5.622
_diffrn_detector_area_resol_mean 7.9621
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3247
_reflns_number_total             3867
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (Giacovazzo et al., 2011)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0466P)²+0.9375P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group with stretchable bonds:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
F1 F 0.79297(12) 0.26961(3) 0.75914(13) 0.0367(2) Uani 1 1 d . . . . .
F2 F 0.75647(16) 0.34209(4) 0.77018(17) 0.0596(4) Uani 1 1 d . . . . .
F3 F 0.98212(15) 0.31472(4) 0.65562(14) 0.0532(3) Uani 1 1 d . . . . .
F4 F 0.95977(17) 0.31084(4) 0.93015(15) 0.0621(4) Uani 1 1 d . . . . .
B B 0.8741(2) 0.30935(6) 0.7782(2) 0.0305(4) Uani 1 1 d . . . . .
N1 N 0.80244(16) 0.14421(4) 0.28492(16) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.90525(15) 0.21331(4) 0.26212(16) 0.0231(3) Uani 1 1 d . . . . .
N3 N 0.90165(15) 0.18177(4) 0.52068(15) 0.0223(3) Uani 1 1 d . . . . .
N4 N 0.61987(15) 0.08775(4) 0.11750(14) 0.0202(3) Uani 1 1 d . . . . .
N5 N 0.37818(16) 0.08046(4) -0.04663(15) 0.0263(3) Uani 1 1 d . . . . .
N6 N 0.38641(15) 0.05340(4) 0.21935(15) 0.0232(3) Uani 1 1 d . . . . .
N7 N 0.89937(14) -0.03115(4) 0.41113(14) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.83757(17) 0.10091(4) 0.32597(17) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.73158(17) 0.06989(5) 0.23545(17) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.75635(17) 0.02644(5) 0.26553(17) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.688(2) 0.0055(5) 0.207(2) 0.022 Uiso 1 1 d . U . . .
C4 C 0.87986(17) 0.01176(4) 0.38429(17) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.98215(17) 0.04297(4) 0.47406(17) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.95958(18) 0.08782(5) 0.43815(18) 0.0199(3) Uani 1 1 d . . . . .
H6 H 1.035(2) 0.1082(6) 0.493(2) 0.024 Uiso 1 1 d . U . . .
C7 C 0.87152(17) 0.18006(5) 0.35719(18) 0.0206(3) Uani 1 1 d . . . . .
C8 C 0.9251(2) 0.20770(5) 0.08655(19) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.9603(15) 0.1782(4) 0.0661(4) 0.046 Uiso 1 1 calc R U . . .
H8B H 1.0078(14) 0.2279(4) 0.0522(6) 0.046 Uiso 1 1 calc R U . . .
H8C H 0.8204(13) 0.2133(4) 0.0250(8) 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9157(2) 0.25797(5) 0.3239(2) 0.0296(4) Uani 1 1 d . . . . .
H9A H 0.8570(14) 0.26019(10) 0.4239(14) 0.044 Uiso 1 1 calc R U . . .
H9B H 0.8655(14) 0.2776(2) 0.2408(11) 0.044 Uiso 1 1 calc R U . . .
H9C H 1.0316(13) 0.26583(17) 0.3480(14) 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7943(2) 0.16053(5) 0.63240(19) 0.0279(3) Uani 1 1 d . . . . .
H10A H 0.6936(13) 0.1506(3) 0.5709(7) 0.042 Uiso 1 1 calc R U . . .
H10B H 0.7656(12) 0.1811(2) 0.7169(13) 0.042 Uiso 1 1 calc R U . . .
H10C H 0.8519(8) 0.1357(4) 0.6841(12) 0.042 Uiso 1 1 calc R U . . .
C11 C 1.05145(19) 0.20181(5) 0.5972(2) 0.0278(3) Uani 1 1 d . . . . .
H11A H 1.1261(11) 0.2097(4) 0.5114(10) 0.042 Uiso 1 1 calc R U . . .
H11B H 1.1079(10) 0.1811(3) 0.6747(14) 0.042 Uiso 1 1 calc R U . . .
H11C H 1.0215(4) 0.2282(4) 0.6572(14) 0.042 Uiso 1 1 calc R U . . .
C12 C 0.46760(18) 0.07377(4) 0.09964(17) 0.0203(3) Uani 1 1 d . . . . .
C13 C 0.4650(2) 0.09769(6) -0.1827(2) 0.0375(4) Uani 1 1 d . . . . .
H13A H 0.4847(15) 0.1293(4) -0.1659(9) 0.056 Uiso 1 1 calc R U . . .
H13B H 0.3968(11) 0.0930(4) -0.2874(13) 0.056 Uiso 1 1 calc R U . . .
H13C H 0.5729(15) 0.0825(4) -0.1876(10) 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2055(2) 0.09448(7) -0.0488(2) 0.0432(5) Uani 1 1 d . . . . .
H14A H 0.1630(8) 0.0890(4) 0.0597(15) 0.065 Uiso 1 1 calc R U . . .
H14B H 0.1387(9) 0.0781(4) -0.1337(17) 0.065 Uiso 1 1 calc R U . . .
H14C H 0.1983(3) 0.1258(4) -0.0739(17) 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2725(2) 0.01782(6) 0.1853(2) 0.0423(5) Uani 1 1 d . . . . .
H15A H 0.1590(15) 0.02729(19) 0.2048(17) 0.063 Uiso 1 1 calc R U . . .
H15B H 0.3040(11) -0.0069(4) 0.2582(15) 0.063 Uiso 1 1 calc R U . . .
H15C H 0.2766(13) 0.0087(3) 0.0694(15) 0.063 Uiso 1 1 calc R U . . .
C16 C 0.42429(19) 0.06385(5) 0.39145(18) 0.0262(3) Uani 1 1 d . . . . .
H16A H 0.4947(14) 0.0410(3) 0.4431(7) 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3212(11) 0.0658(4) 0.4472(7) 0.039 Uiso 1 1 calc R U . . .
H16C H 0.4826(14) 0.0918(3) 0.4004(2) 0.039 Uiso 1 1 calc R U . . .
H1 H 0.732(2) 0.1478(6) 0.204(2) 0.033(5) Uiso 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
F1 B 1.394(2) . ?
F2 B 1.386(2) . ?
F3 B 1.385(2) . ?
F4 B 1.378(2) . ?
N1 C1 1.4001(18) . ?
N1 C7 1.3545(19) . ?
N1 H1 0.85(2) . ?
N2 C7 1.3253(19) . ?
N2 C8 1.463(2) . ?
N2 C9 1.4660(19) . ?
N3 C7 1.3401(19) . ?
N3 C10 1.459(2) . ?
N3 C11 1.4619(19) . ?
N4 C2 1.3874(18) . ?
N4 C12 1.3055(19) . ?
N5 C12 1.3672(19) . ?
N5 C13 1.456(2) . ?
N5 C14 1.464(2) . ?
N6 C12 1.3684(19) . ?
N6 C15 1.448(2) . ?
N6 C16 1.4521(19) . ?
N7 C4 1.3476(18) . ?
N7 C5 1.3433(18) 3_756 ?
C1 C2 1.451(2) . ?
C1 C6 1.360(2) . ?
C2 C3 1.373(2) . ?
C3 H3 0.958(17) . ?
C3 C4 1.417(2) . ?
C4 C5 1.4362(19) . ?
C5 N7 1.3433(18) 3_756 ?
C5 C6 1.422(2) . ?
C6 H6 0.964(18) . ?
C8 H8A 0.970(11) . ?
C8 H8B 0.970(11) . ?
C8 H8C 0.970(11) . ?
C9 H9A 0.976(11) . ?
C9 H9B 0.976(11) . ?
C9 H9C 0.976(11) . ?
C10 H10A 0.976(11) . ?
C10 H10B 0.976(11) . ?
C10 H10C 0.976(11) . ?
C11 H11A 0.988(11) . ?
C11 H11B 0.988(11) . ?
C11 H11C 0.988(11) . ?
C13 H13A 0.995(12) . ?
C13 H13B 0.995(12) . ?
C13 H13C 0.995(12) . ?
C14 H14A 0.987(13) . ?
C14 H14B 0.987(13) . ?
C14 H14C 0.987(13) . ?
C15 H15A 0.989(12) . ?
C15 H15B 0.989(12) . ?
C15 H15C 0.989(12) . ?
C16 H16A 0.981(10) . ?
C16 H16B 0.981(10) . ?
C16 H16C 0.981(10) . ?

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
F2 B F1 108.46(15) . . ?
F3 B F1 109.98(14) . . ?
F3 B F2 110.29(15) . . ?
F4 B F1 109.47(14) . . ?
F4 B F2 108.60(16) . . ?
F4 B F3 110.00(16) . . ?
C1 N1 H1 115.1(13) . . ?
C7 N1 C1 127.04(13) . . ?
C7 N1 H1 117.8(13) . . ?
C7 N2 C8 121.56(13) . . ?
C7 N2 C9 122.27(13) . . ?
C8 N2 C9 116.08(12) . . ?
C7 N3 C10 121.99(13) . . ?
C7 N3 C11 121.93(13) . . ?
C10 N3 C11 115.88(12) . . ?
C12 N4 C2 120.76(12) . . ?
C12 N5 C13 117.75(13) . . ?
C12 N5 C14 120.14(13) . . ?
C13 N5 C14 113.37(14) . . ?
C12 N6 C15 122.87(13) . . ?
C12 N6 C16 120.63(12) . . ?
C15 N6 C16 116.22(13) . . ?
C5 N7 C4 116.69(12) 3_756 . ?
N1 C1 C2 113.76(12) . . ?
C6 C1 N1 124.71(13) . . ?
C6 C1 C2 121.53(13) . . ?
N4 C2 C1 115.16(12) . . ?
C3 C2 N4 126.20(13) . . ?
C3 C2 C1 118.51(13) . . ?
C2 C3 H3 119.6(10) . . ?
C2 C3 C4 121.38(13) . . ?
C4 C3 H3 119.0(10) . . ?
N7 C4 C3 119.56(13) . . ?
N7 C4 C5 121.16(13) . . ?
C3 C4 C5 119.28(13) . . ?
N7 C5 C4 122.15(13) 3_756 . ?
N7 C5 C6 118.85(13) 3_756 . ?
C6 C5 C4 118.99(13) . . ?
C1 C6 C5 120.25(13) . . ?
C1 C6 H6 121.9(10) . . ?
C5 C6 H6 117.9(10) . . ?
N2 C7 N1 118.15(13) . . ?
N2 C7 N3 121.44(13) . . ?
N3 C7 N1 120.40(13) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 119.06(13) . . ?
N4 C12 N6 124.78(13) . . ?
N5 C12 N6 116.13(13) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
N1 C1 C2 N4 3.44(17) . . . . ?
N1 C1 C2 C3 179.55(12) . . . . ?
N1 C1 C6 C5 178.31(13) . . . . ?
N4 C2 C3 C4 176.92(13) . . . . ?
N7 C4 C5 N7 -0.4(2) . . . 3_756 ?
N7 C4 C5 C6 178.35(12) . . . . ?
N7 C5 C6 C1 -178.10(13) 3_756 . . . ?
C1 N1 C7 N2 140.84(14) . . . . ?
C1 N1 C7 N3 -40.3(2) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C2 N4 C12 N5 -157.95(13) . . . . ?
C2 N4 C12 N6 23.8(2) . . . . ?
C2 C1 C6 C5 -2.4(2) . . . . ?
C2 C3 C4 N7 179.46(13) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 N7 179.59(12) . . . 3_756 ?
C3 C4 C5 C6 -1.66(19) . . . . ?
C4 C5 C6 C1 3.1(2) . . . . ?
C5 N7 C4 C3 -179.61(12) 3_756 . . . ?
C5 N7 C4 C5 0.4(2) 3_756 . . . ?
C6 C1 C2 N4 -175.92(13) . . . . ?
C6 C1 C2 C3 0.2(2) . . . . ?
C7 N1 C1 C2 174.56(13) . . . . ?
C7 N1 C1 C6 -6.1(2) . . . . ?
C8 N2 C7 N1 -21.6(2) . . . . ?
C8 N2 C7 N3 159.60(14) . . . . ?
C9 N2 C7 N1 154.95(13) . . . . ?
C9 N2 C7 N3 -23.9(2) . . . . ?
C10 N3 C7 N1 -33.7(2) . . . . ?
C10 N3 C7 N2 145.06(14) . . . . ?
C11 N3 C7 N1 140.86(14) . . . . ?
C11 N3 C7 N2 -40.3(2) . . . . ?
C12 N4 C2 C1 -137.93(13) . . . . ?
C12 N4 C2 C3 46.3(2) . . . . ?
C13 N5 C12 N4 8.2(2) . . . . ?
C13 N5 C12 N6 -173.44(13) . . . . ?
C14 N5 C12 N4 -137.30(16) . . . . ?
C14 N5 C12 N6 41.1(2) . . . . ?
C15 N6 C12 N4 -142.45(16) . . . . ?
C15 N6 C12 N5 39.3(2) . . . . ?
C16 N6 C12 N4 31.1(2) . . . . ?
C16 N6 C12 N5 -147.14(14) . . . . ?

_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.913
_cell_oxdiff_length_a            8.1037(2)
_cell_oxdiff_length_b            30.8158(6)
_cell_oxdiff_length_c            8.16042(19)
_cell_oxdiff_angle_alpha         90.0029(18)
_cell_oxdiff_angle_beta          94.051(2)
_cell_oxdiff_angle_gamma         90.0039(19)
_cell_oxdiff_volume              2032.74(8)
_cell_oxdiff_measurement_reflns_used 18126
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 13 -1 0.0149 -4.0008 12.9877 -0.9993 0.9100 -0.0485 0.4782
-2 -16 -2 0.0400 -2.0008 -16.0063 -2.0022 -0.5642 -0.0613 0.7923
2 16 2 0.0400 2.0008 16.0063 2.0022 0.5642 0.0613 -0.7923
4 -13 1 0.0149 4.0008 -12.9877 0.9993 -0.9100 0.0485 -0.4782
2 3 5 0.0382 1.9992 3.0165 5.0014 -0.0284 -0.5565 -0.8968
5 8 -2 0.0219 4.5032 8.0003 -2.4992 0.0061 0.8837 -0.5311
-3 -5 5 0.0289 -2.5029 -4.9918 4.5000 -0.0316 -0.9774 -0.0367
-2 -3 -5 0.0382 -1.9992 -3.0165 -5.0014 0.0284 0.5565 0.8968
_diffrn_radiation_monochromator  mirror
_diffrn_orient_matrix_UB_11      -0.0798684000
_diffrn_orient_matrix_UB_12      0.0453739000
_diffrn_orient_matrix_UB_13      -0.0011134000
_diffrn_orient_matrix_UB_21      0.0894192000
_diffrn_orient_matrix_UB_22      0.0119434000
_diffrn_orient_matrix_UB_23      -0.1542246000
_diffrn_orient_matrix_UB_31      -0.1481450000
_diffrn_orient_matrix_UB_32      -0.0172578000
_diffrn_orient_matrix_UB_33      -0.1096904000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   29.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   -3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -69.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   77.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega  -40.00   -9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   77.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega  -11.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   78.0000  -58.3936 56

#__ type_ start__ end____ width___ exp.time_
 10 omega    0.00   38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   80.0000   21.4430 38

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0000   79.0000  121.3669 28

#__ type_ start__ end____ width___ exp.time_
 12 omega    8.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   80.0000  167.8694 28

#__ type_ start__ end____ width___ exp.time_
 13 omega    9.00   34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   80.0000 -140.8397 25

#__ type_ start__ end____ width___ exp.time_
 14 omega    7.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   79.0000   21.3240 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   80.0000 -160.2866 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   78.0000   68.1790 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  150.3670 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   21.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   77.0000  134.0582 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   10.7056 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   69.00  123.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   77.0000  134.0582 54

#__ type_ start__ end____ width___ exp.time_
 21 omega   19.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  -97.6279 25

#__ type_ start__ end____ width___ exp.time_
 22 omega    0.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 23 omega   54.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 24 omega   26.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   76.0000 -152.4884 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   91.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   76.0000 -152.4884 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   77.8010 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   84.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -106.2395 30

#__ type_ start__ end____ width___ exp.time_
 28 omega   24.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -106.2395 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   25.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  164.1428 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  102.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   77.8010 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   24.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  156.4932 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   30.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   75.0000  -68.9384 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   99.00  125.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  164.1428 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   29.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  -66.0066 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   30.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   74.0000   92.7914 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   96.00  122.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   74.0000   92.7914 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   86.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  -66.0066 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   31.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000   34.6567 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   89.00  130.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   68.0000  -14.8102 41

#__ type_ start__ end____ width___ exp.time_
 40 omega   35.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   69.0000  155.3620 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   45.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  178.8947 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   30.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000 -118.9754 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   68.0000  -14.8102 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   30.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000  -75.1396 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   34.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   74.0000   12.5257 27

#__ type_ start__ end____ width___ exp.time_
 46 omega   45.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   72.0000 -125.6729 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   37.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   68.0000  127.3466 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   44.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   56.0000  -41.9476 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   40.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   74.0000   50.2622 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   37.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  -56.0943 79

#__ type_ start__ end____ width___ exp.time_
 51 omega   -3.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000  -80.0000  155.8874 104

#__ type_ start__ end____ width___ exp.time_
 52 omega   46.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   66.0000   55.2469 65

#__ type_ start__ end____ width___ exp.time_
 53 omega   41.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   76.0000  155.0819 32

#__ type_ start__ end____ width___ exp.time_
 54 omega   49.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   70.0000 -105.3465 26

#__ type_ start__ end____ width___ exp.time_
 55 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000  134.9034 29

#__ type_ start__ end____ width___ exp.time_
 56 omega   43.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000 -163.5325 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   47.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000 -153.6495 26

#__ type_ start__ end____ width___ exp.time_
 58 omega   50.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   67.0000  -68.1410 44

#__ type_ start__ end____ width___ exp.time_
 59 omega   46.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   74.0000    7.2386 26

#__ type_ start__ end____ width___ exp.time_
 60 omega   46.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   74.0000   85.2941 26

#__ type_ start__ end____ width___ exp.time_
 61 omega    6.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000  -80.0000  -78.1395 103

#__ type_ start__ end____ width___ exp.time_
 62 omega   45.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   76.0000  109.5625 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   68.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000  -80.0000 -126.4382 38

#__ type_ start__ end____ width___ exp.time_
 64 omega   92.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   51.0000   88.2699 29

#__ type_ start__ end____ width___ exp.time_
 65 omega   56.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   51.0000   88.2699 26

#__ type_ start__ end____ width___ exp.time_
 66 omega   55.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   65.0000  142.2776 45

#__ type_ start__ end____ width___ exp.time_
 67 omega   51.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   77.0000  -66.7181 26

#__ type_ start__ end____ width___ exp.time_
 68 omega  122.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   53.0000   -7.0322 26

#__ type_ start__ end____ width___ exp.time_
 69 omega   59.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   53.0000   -7.0322 31

#__ type_ start__ end____ width___ exp.time_
 70 omega   56.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   62.0000  106.1838 40

#__ type_ start__ end____ width___ exp.time_
 71 omega   62.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   60.0000   27.7038 25

#__ type_ start__ end____ width___ exp.time_
 72 omega   55.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   74.0000 -135.9074 28

#__ type_ start__ end____ width___ exp.time_
 73 omega   56.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   70.0000  174.7294 26

#__ type_ start__ end____ width___ exp.time_
 74 omega   93.00  136.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   77.0000 -160.8121 43

#__ type_ start__ end____ width___ exp.time_
 75 omega   54.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   77.0000 -160.8121 34

#__ type_ start__ end____ width___ exp.time_
 76 omega   89.00  154.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   74.0000 -135.9074 65

#__ type_ start__ end____ width___ exp.time_
 77 omega  112.00  156.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   60.0000 -105.0661 44

#__ type_ start__ end____ width___ exp.time_
 78 omega   57.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000  -80.0000 -151.9206 25

#__ type_ start__ end____ width___ exp.time_
 79 omega   66.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   60.0000 -105.0661 26

#__ type_ start__ end____ width___ exp.time_
 80 omega   61.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   76.0000   27.0638 25

#__ type_ start__ end____ width___ exp.time_
 81 omega   96.00  134.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   76.0000   27.0638 38

#__ type_ start__ end____ width___ exp.time_
 82 omega   70.00  122.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   74.0000   88.0790 52

#__ type_ start__ end____ width___ exp.time_
 83 omega   83.00  164.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 84 omega   82.00  163.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 85 omega   73.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -127.0382 28

#__ type_ start__ end____ width___ exp.time_
 86 omega   44.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -127.0382 26

#__ type_ start__ end____ width___ exp.time_
 87 omega   83.00  133.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 88 omega   84.00  158.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
 89 omega   83.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 90 omega   83.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 91 omega   84.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 92 omega   77.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 93 omega   37.00  128.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -21.6389 91

#__ type_ start__ end____ width___ exp.time_
 94 omega  117.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
 95 omega   83.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 96 omega   77.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 97 omega   76.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 98 omega   84.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 99 omega  107.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
100 omega   77.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
101 omega   76.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
102 omega  138.00  164.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
103 omega   76.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
104 omega   69.00  137.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  132.9638 68

#__ type_ start__ end____ width___ exp.time_
105 omega  148.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
106 omega   76.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
107 omega  123.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
108 omega   83.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
109 omega   76.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
110 omega   77.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
111 omega  126.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
112 omega   77.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
113 omega  116.00  169.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
114 omega   83.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
115 omega   37.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000 -169.1267 58

#__ type_ start__ end____ width___ exp.time_
116 omega  153.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   75.0000  -33.2465 25

#__ type_ start__ end____ width___ exp.time_
117 omega   85.00  173.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
118 omega   84.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
119 omega   78.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   75.0000  -33.2465 25

#__ type_ start__ end____ width___ exp.time_
120 omega   65.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000 -154.8946 27

#__ type_ start__ end____ width___ exp.time_
121 omega   39.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -79.0000   40.7288 102

#__ type_ start__ end____ width___ exp.time_
122 omega   86.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
123 omega   43.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000  -65.4167 53

#__ type_ start__ end____ width___ exp.time_
124 omega  -22.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
125 omega  -27.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
126 omega  -22.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
127 omega  -11.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   75.0000  158.2213 102

#__ type_ start__ end____ width___ exp.time_
128 omega    1.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0000   50.0000   20.2355 94

#__ type_ start__ end____ width___ exp.time_
129 omega   -6.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0000   74.0000   13.3221 100

#__ type_ start__ end____ width___ exp.time_
130 omega   15.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   80.0000 -160.2866 31

#__ type_ start__ end____ width___ exp.time_
131 omega   19.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   10.7056 27

#__ type_ start__ end____ width___ exp.time_
132 omega   41.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   76.0000  155.0819 102

#__ type_ start__ end____ width___ exp.time_
133 omega   43.00  142.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   72.0000 -104.5760 99

#__ type_ start__ end____ width___ exp.time_
134 omega   41.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000 -163.5325 102

#__ type_ start__ end____ width___ exp.time_
135 omega   46.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   66.0000   55.2469 50

#__ type_ start__ end____ width___ exp.time_
136 omega    5.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000  -80.0000  -78.1395 104

#__ type_ start__ end____ width___ exp.time_
137 omega   46.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   74.0000   85.2941 100

#__ type_ start__ end____ width___ exp.time_
138 omega   45.00  147.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   76.0000  109.5625 102

#__ type_ start__ end____ width___ exp.time_
139 omega   47.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000 -153.6495 99

#__ type_ start__ end____ width___ exp.time_
140 omega    5.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000  -80.0000 -126.4382 104

#__ type_ start__ end____ width___ exp.time_
141 omega   55.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   65.0000  142.2776 93

#__ type_ start__ end____ width___ exp.time_
142 omega   58.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   53.0000   -7.0322 92

#__ type_ start__ end____ width___ exp.time_
143 omega   58.00  148.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   60.0000   27.7038 90

#__ type_ start__ end____ width___ exp.time_
144 omega   48.00  151.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   77.0000  -66.7181 103

;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Agilent EOS'
_diffrn_measurement_specimen_support 'polyimid foil'


####################################################################### 
# 
# 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/. 
# 
# 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_eb243
_database_code_depnum_ccdc_archive 'CCDC 1016832'
_audit_update_record             
;
2014-07-29 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                               
 ?                                                                              
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68.70 H113.40 Cl19.40 N28 Zn5'
_chemical_formula_weight         2346.25

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.629(4)
_cell_length_b                   18.298(4)
_cell_length_c                   18.587(4)
_cell_angle_alpha                90.87(3)
_cell_angle_beta                 104.98(3)
_cell_angle_gamma                108.66(3)
_cell_volume                     5455.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       'box shaped'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2403
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45548
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.52
_reflns_number_total             24658
_reflns_number_gt                17936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0996P)²+15.5076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24658
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09398(3) 0.13244(3) 0.19879(3) 0.03387(12) Uani 1 1 d . . .
Zn2 Zn 0.85253(3) 0.40205(4) 0.20667(3) 0.04977(16) Uani 1 1 d . A .
Zn3 Zn 0.72222(3) 0.84381(4) 0.16926(3) 0.05072(16) Uani 1 1 d . . .
Zn4 Zn 0.60720(3) 0.25975(3) 0.52947(3) 0.04410(14) Uani 1 1 d . . .
Zn5 Zn 0.46334(3) 0.45896(3) 0.21528(3) 0.03946(13) Uani 1 1 d . . .
Cl1 Cl -0.02775(7) 0.08266(9) 0.11402(7) 0.0559(3) Uani 1 1 d . . .
Cl2 Cl 0.09557(8) 0.13016(7) 0.31998(6) 0.0464(3) Uani 1 1 d . . .
Cl3 Cl 0.94678(8) 0.39300(9) 0.30902(7) 0.0560(3) Uani 1 1 d . . .
Cl4 Cl 0.90780(10) 0.46409(12) 0.11957(9) 0.0773(5) Uani 1 1 d . . .
Cl5 Cl 0.80603(8) 0.80571(9) 0.11620(7) 0.0589(3) Uani 1 1 d . . .
Cl6 Cl 0.68993(10) 0.94730(11) 0.13292(9) 0.0738(4) Uani 1 1 d . . .
Cl7 Cl 0.52101(8) 0.20909(8) 0.59784(7) 0.0555(3) Uani 1 1 d . . .
Cl8 Cl 0.68540(9) 0.18844(8) 0.51406(9) 0.0596(3) Uani 1 1 d . . .
Cl9 Cl 0.36760(7) 0.48073(7) 0.26417(7) 0.0506(3) Uani 1 1 d . . .
Cl10 Cl 0.45530(8) 0.48662(8) 0.09726(6) 0.0520(3) Uani 1 1 d . . .
N1 N 0.1708(2) 0.2358(2) 0.18038(19) 0.0350(7) Uani 1 1 d . . .
N2 N 0.1678(2) 0.3278(2) 0.0934(2) 0.0396(8) Uani 1 1 d . . .
N3 N 0.1192(2) 0.3350(2) 0.1971(2) 0.0418(8) Uani 1 1 d . . .
N4 N 0.1755(2) 0.0907(2) 0.16626(19) 0.0347(7) Uani 1 1 d . . .
N5 N 0.1039(2) -0.0415(2) 0.1485(2) 0.0413(8) Uani 1 1 d . . .
N6 N 0.1834(2) 0.0105(2) 0.0689(2) 0.0409(8) Uani 1 1 d . . .
N7 N 0.7589(2) 0.4431(3) 0.2104(2) 0.0447(9) Uani 1 1 d . A .
N8 N 0.8235(2) 0.5755(3) 0.2289(2) 0.0492(10) Uani 1 1 d . A .
N9 N 0.7130(2) 0.5219(3) 0.1224(2) 0.0498(10) Uani 1 1 d . A .
N10 N 0.7601(2) 0.2982(3) 0.1896(3) 0.0585(13) Uani 1 1 d . . .
N13 N 0.4650(2) 0.3454(2) 0.19959(19) 0.0368(8) Uani 1 1 d . A .
N14 N 0.4695(2) 0.1928(2) 0.1805(2) 0.0395(8) Uani 1 1 d . . .
N51 N 0.6180(2) 0.7529(3) 0.1699(2) 0.0533(11) Uani 1 1 d . . .
N52 N 0.5272(3) 0.7418(3) 0.0520(2) 0.0694(15) Uani 1 1 d . . .
N53 N 0.4740(3) 0.7192(3) 0.1538(2) 0.0556(11) Uani 1 1 d . . .
N54 N 0.7543(2) 0.8286(3) 0.2808(2) 0.0452(9) Uani 1 1 d . . .
N55 N 0.8677(2) 0.9358(2) 0.3399(2) 0.0445(9) Uani 1 1 d . . .
N56 N 0.7774(2) 0.8746(3) 0.4074(2) 0.0493(10) Uani 1 1 d . . .
N57 N 0.5389(2) 0.2996(2) 0.4439(2) 0.0405(8) Uani 1 1 d . . .
N58 N 0.4191(2) 0.1968(2) 0.3897(2) 0.0417(8) Uani 1 1 d . . .
N59 N 0.4067(2) 0.3109(2) 0.4339(2) 0.0416(8) Uani 1 1 d . . .
N60 N 0.6870(2) 0.3709(2) 0.5412(2) 0.0478(10) Uani 1 1 d . . .
N61 N 0.7907(3) 0.3876(3) 0.6517(3) 0.0706(16) Uani 1 1 d . . .
N62 N 0.8282(3) 0.4070(3) 0.5409(4) 0.0750(17) Uani 1 1 d . . .
N63 N 0.5704(2) 0.5210(2) 0.30031(19) 0.0403(8) Uani 1 1 d . . .
N64 N 0.7226(2) 0.5988(2) 0.4097(2) 0.0451(9) Uani 1 1 d . . .
C1 C 0.2476(2) 0.2288(3) 0.1790(2) 0.0343(9) Uani 1 1 d . . .
C2 C 0.2509(2) 0.1505(3) 0.1716(2) 0.0336(8) Uani 1 1 d . . .
C3 C 0.3244(2) 0.1411(3) 0.1726(2) 0.0363(9) Uani 1 1 d . . .
H3 H 0.3265 0.0911 0.1680 0.044 Uiso 1 1 calc R . .
C4 C 0.3985(2) 0.2053(3) 0.1804(2) 0.0380(9) Uani 1 1 d . . .
C5 C 0.3953(2) 0.2825(3) 0.1889(2) 0.0367(9) Uani 1 1 d . . .
C6 C 0.3190(2) 0.2916(3) 0.1882(2) 0.0371(9) Uani 1 1 d . . .
H6 H 0.3168 0.3413 0.1942 0.045 Uiso 1 1 calc R . .
C7 C 0.6836(3) 0.3833(3) 0.2013(2) 0.0433(11) Uani 1 1 d . . .
C8 C 0.6846(3) 0.3053(3) 0.1940(2) 0.0440(11) Uani 1 1 d . A .
C9 C 0.6127(3) 0.2439(3) 0.1861(3) 0.0439(11) Uani 1 1 d . . .
H9 H 0.6132 0.1937 0.1791 0.053 Uiso 1 1 calc R A .
C10 C 0.5375(3) 0.2552(3) 0.1884(2) 0.0422(10) Uani 1 1 d . A .
C11 C 0.5369(2) 0.3325(3) 0.1969(2) 0.0384(9) Uani 1 1 d . . .
C12 C 0.6105(3) 0.3956(3) 0.2032(2) 0.0427(10) Uani 1 1 d . A .
H12 H 0.6100 0.4460 0.2086 0.051 Uiso 1 1 calc R . .
C13 C 0.1546(2) 0.2997(3) 0.1575(2) 0.0360(9) Uani 1 1 d . . .
C14 C 0.1694(3) 0.2769(3) 0.0332(3) 0.0486(11) Uani 1 1 d . . .
H14A H 0.2261 0.2814 0.0368 0.073 Uiso 1 1 calc R . .
H14B H 0.1448 0.2916 -0.0142 0.073 Uiso 1 1 calc R . .
H14C H 0.1384 0.2242 0.0375 0.073 Uiso 1 1 calc R . .
C15 C 0.1985(3) 0.4106(3) 0.0859(3) 0.0516(12) Uani 1 1 d . . .
H15A H 0.2098 0.4396 0.1331 0.077 Uiso 1 1 calc R . .
H15B H 0.1571 0.4238 0.0489 0.077 Uiso 1 1 calc R . .
H15C H 0.2488 0.4227 0.0706 0.077 Uiso 1 1 calc R . .
C16 C 0.0667(4) 0.3797(4) 0.1635(3) 0.0566(13) Uani 1 1 d . . .
H16A H 0.0977 0.4341 0.1761 0.085 Uiso 1 1 calc R . .
H16B H 0.0187 0.3669 0.1823 0.085 Uiso 1 1 calc R . .
H16C H 0.0491 0.3677 0.1101 0.085 Uiso 1 1 calc R . .
C17 C 0.1324(4) 0.3306(3) 0.2773(3) 0.0528(12) Uani 1 1 d . . .
H17A H 0.1630 0.2959 0.2932 0.079 Uiso 1 1 calc R . .
H17B H 0.0794 0.3116 0.2881 0.079 Uiso 1 1 calc R . .
H17C H 0.1634 0.3812 0.3036 0.079 Uiso 1 1 calc R . .
C18 C 0.1560(2) 0.0210(3) 0.1286(2) 0.0367(9) Uani 1 1 d . . .
C19 C 0.0917(4) -0.0421(3) 0.2219(3) 0.0558(13) Uani 1 1 d . . .
H19A H 0.1394 -0.0049 0.2564 0.084 Uiso 1 1 calc R . .
H19B H 0.0846 -0.0929 0.2380 0.084 Uiso 1 1 calc R . .
H19C H 0.0429 -0.0288 0.2206 0.084 Uiso 1 1 calc R . .
C20 C 0.0395(4) -0.1021(3) 0.0928(3) 0.0567(13) Uani 1 1 d . . .
H20A H 0.0403 -0.0879 0.0435 0.085 Uiso 1 1 calc R . .
H20B H -0.0141 -0.1079 0.0998 0.085 Uiso 1 1 calc R . .
H20C H 0.0502 -0.1503 0.0988 0.085 Uiso 1 1 calc R . .
C21 C 0.2003(3) -0.0611(4) 0.0532(3) 0.0580(14) Uani 1 1 d . . .
H21A H 0.2054 -0.0879 0.0972 0.087 Uiso 1 1 calc R . .
H21B H 0.2513 -0.0481 0.0390 0.087 Uiso 1 1 calc R . .
H21C H 0.1553 -0.0939 0.0131 0.087 Uiso 1 1 calc R . .
C22 C 0.2003(3) 0.0687(3) 0.0178(3) 0.0515(12) Uani 1 1 d . . .
H22A H 0.1771 0.1079 0.0260 0.077 Uiso 1 1 calc R . .
H22B H 0.1756 0.0448 -0.0329 0.077 Uiso 1 1 calc R . .
H22C H 0.2594 0.0920 0.0264 0.077 Uiso 1 1 calc R . .
C23 C 0.7633(3) 0.5132(3) 0.1873(3) 0.0460(11) Uani 1 1 d . . .
C24 C 0.8691(3) 0.6420(4) 0.1954(3) 0.0652(16) Uani 1 1 d . . .
H24A H 0.8504 0.6315 0.1418 0.098 Uiso 1 1 calc R A .
H24B H 0.9278 0.6501 0.2123 0.098 Uiso 1 1 calc R . .
H24C H 0.8589 0.6876 0.2102 0.098 Uiso 1 1 calc R . .
C25 C 0.8619(3) 0.5721(4) 0.3075(3) 0.0545(13) Uani 1 1 d . . .
H25A H 0.8246 0.5317 0.3265 0.082 Uiso 1 1 calc R A .
H25B H 0.8737 0.6209 0.3354 0.082 Uiso 1 1 calc R . .
H25C H 0.9129 0.5615 0.3125 0.082 Uiso 1 1 calc R . .
C26 C 0.6727(3) 0.4592(4) 0.0615(3) 0.0573(14) Uani 1 1 d . . .
H26A H 0.7006 0.4216 0.0690 0.086 Uiso 1 1 calc R A .
H26B H 0.6754 0.4798 0.0147 0.086 Uiso 1 1 calc R . .
H26C H 0.6154 0.4349 0.0608 0.086 Uiso 1 1 calc R . .
C27 C 0.6901(3) 0.5913(4) 0.1094(3) 0.0592(15) Uani 1 1 d . . .
H27A H 0.7129 0.6263 0.1546 0.089 Uiso 1 1 calc R A .
H27B H 0.6304 0.5771 0.0947 0.089 Uiso 1 1 calc R . .
H27C H 0.7118 0.6162 0.0704 0.089 Uiso 1 1 calc R . .
C28 C 0.7775(8) 0.2258(9) 0.2214(8) 0.030(3) Uani 0.50 1 d PD A 1
N11 N 0.8247(4) 0.1978(5) 0.1884(5) 0.0363(16) Uani 0.50 1 d PD A 1
C29 C 0.8295(10) 0.2132(11) 0.1129(7) 0.066(4) Uani 0.50 1 d P A 1
H29A H 0.7759 0.2121 0.0825 0.099 Uiso 0.50 1 calc PR A 1
H29B H 0.8456 0.1742 0.0919 0.099 Uiso 0.50 1 calc PR A 1
H29C H 0.8699 0.2633 0.1145 0.099 Uiso 0.50 1 calc PR A 1
C30 C 0.8832(7) 0.1617(8) 0.2297(6) 0.053(3) Uani 0.50 1 d P A 1
H30A H 0.8853 0.1652 0.2818 0.079 Uiso 0.50 1 calc PR A 1
H30B H 0.9377 0.1879 0.2240 0.079 Uiso 0.50 1 calc PR A 1
H30C H 0.8652 0.1081 0.2104 0.079 Uiso 0.50 1 calc PR A 1
N12 N 0.7579(7) 0.1936(9) 0.2807(8) 0.037(3) Uani 0.50 1 d PD A 1
C31 C 0.7324(7) 0.1107(7) 0.2835(8) 0.057(3) Uani 0.50 1 d P A 1
H31A H 0.6746 0.0913 0.2824 0.085 Uiso 0.50 1 calc PR A 1
H31B H 0.7653 0.0992 0.3288 0.085 Uiso 0.50 1 calc PR A 1
H31C H 0.7402 0.0864 0.2411 0.085 Uiso 0.50 1 calc PR A 1
C32 C 0.7429(9) 0.2357(9) 0.3393(7) 0.047(3) Uani 0.50 1 d P A 1
H32A H 0.7730 0.2900 0.3417 0.071 Uiso 0.50 1 calc PR A 1
H32B H 0.7616 0.2173 0.3865 0.071 Uiso 0.50 1 calc PR A 1
H32C H 0.6844 0.2275 0.3286 0.071 Uiso 0.50 1 calc PR A 1
C128 C 0.7771(8) 0.2436(10) 0.1882(10) 0.053(4) Uani 0.50 1 d PD A 2
N111 N 0.8164(8) 0.2269(7) 0.1386(11) 0.080(5) Uani 0.50 1 d PD A 2
C129 C 0.8120(12) 0.2596(10) 0.0688(11) 0.103(7) Uani 0.50 1 d P A 2
H12A H 0.8645 0.2987 0.0714 0.155 Uiso 0.50 1 calc PR A 2
H12B H 0.7689 0.2825 0.0587 0.155 Uiso 0.50 1 calc PR A 2
H12C H 0.7997 0.2196 0.0293 0.155 Uiso 0.50 1 calc PR A 2
C130 C 0.8722(14) 0.1874(11) 0.156(2) 0.156(13) Uani 0.50 1 d P A 2
H13A H 0.8829 0.1799 0.2085 0.233 Uiso 0.50 1 calc PR A 2
H13B H 0.9233 0.2168 0.1460 0.233 Uiso 0.50 1 calc PR A 2
H13C H 0.8492 0.1379 0.1268 0.233 Uiso 0.50 1 calc PR A 2
N112 N 0.7585(8) 0.1947(9) 0.2410(13) 0.055(4) Uani 0.50 1 d PD A 2
C131 C 0.7345(9) 0.1087(8) 0.2224(13) 0.093(6) Uani 0.50 1 d P A 2
H13D H 0.6748 0.0859 0.2074 0.139 Uiso 0.50 1 calc PR A 2
H13E H 0.7572 0.0864 0.2656 0.139 Uiso 0.50 1 calc PR A 2
H13F H 0.7560 0.0989 0.1821 0.139 Uiso 0.50 1 calc PR A 2
C132 C 0.7479(9) 0.2193(10) 0.3079(10) 0.057(4) Uani 0.50 1 d P A 2
H13G H 0.7649 0.2750 0.3138 0.086 Uiso 0.50 1 calc PR A 2
H13H H 0.7812 0.2023 0.3491 0.086 Uiso 0.50 1 calc PR A 2
H13I H 0.6903 0.1978 0.3069 0.086 Uiso 0.50 1 calc PR A 2
C51 C 0.6362(3) 0.7114(3) 0.2306(2) 0.0475(12) Uani 1 1 d . . .
C52 C 0.7127(3) 0.7509(3) 0.2889(2) 0.0453(11) Uani 1 1 d . . .
C53 C 0.7402(3) 0.7113(3) 0.3455(3) 0.0481(11) Uani 1 1 d . . .
H53 H 0.7910 0.7356 0.3810 0.058 Uiso 1 1 calc R . .
C54 C 0.6936(3) 0.6341(3) 0.3517(3) 0.0436(10) Uani 1 1 d . . .
C55 C 0.6159(3) 0.5949(3) 0.2954(2) 0.0434(11) Uani 1 1 d . . .
C56 C 0.5908(3) 0.6363(3) 0.2351(3) 0.0477(12) Uani 1 1 d . . .
H56 H 0.5420 0.6116 0.1974 0.057 Uiso 1 1 calc R . .
C57 C 0.5798(3) 0.3752(3) 0.4316(2) 0.0385(9) Uani 1 1 d . . .
C58 C 0.6618(3) 0.4137(3) 0.4841(3) 0.0418(10) Uani 1 1 d . . .
C59 C 0.7049(3) 0.4877(3) 0.4760(3) 0.0459(11) Uani 1 1 d . . .
H59 H 0.7550 0.5138 0.5116 0.055 Uiso 1 1 calc R . .
C60 C 0.6757(3) 0.5261(3) 0.4152(3) 0.0431(10) Uani 1 1 d . . .
C61 C 0.5971(3) 0.4868(3) 0.3609(2) 0.0412(10) Uani 1 1 d . . .
C62 C 0.5505(3) 0.4121(3) 0.3733(2) 0.0412(10) Uani 1 1 d . . .
H62 H 0.4980 0.3871 0.3406 0.049 Uiso 1 1 calc R . .
C63 C 0.5405(3) 0.7374(3) 0.1264(3) 0.0566(14) Uani 1 1 d . . .
C64 C 0.5866(4) 0.7343(5) 0.0134(3) 0.079(2) Uani 1 1 d . . .
H64A H 0.6204 0.7849 0.0063 0.119 Uiso 1 1 calc R . .
H64B H 0.5572 0.7046 -0.0344 0.119 Uiso 1 1 calc R . .
H64C H 0.6216 0.7085 0.0429 0.119 Uiso 1 1 calc R . .
C65 C 0.4619(4) 0.7704(5) 0.0090(4) 0.089(3) Uani 1 1 d . . .
H65A H 0.4375 0.7892 0.0427 0.133 Uiso 1 1 calc R . .
H65B H 0.4196 0.7289 -0.0256 0.133 Uiso 1 1 calc R . .
H65C H 0.4858 0.8118 -0.0180 0.133 Uiso 1 1 calc R . .
C66 C 0.4806(3) 0.7439(4) 0.2315(3) 0.0555(13) Uani 1 1 d . . .
H66A H 0.4824 0.7019 0.2615 0.083 Uiso 1 1 calc R . .
H66B H 0.4332 0.7583 0.2326 0.083 Uiso 1 1 calc R . .
H66C H 0.5306 0.7875 0.2510 0.083 Uiso 1 1 calc R . .
C67 C 0.3922(3) 0.6648(4) 0.1131(3) 0.0648(16) Uani 1 1 d . . .
H67A H 0.3962 0.6410 0.0684 0.097 Uiso 1 1 calc R . .
H67B H 0.3531 0.6922 0.0998 0.097 Uiso 1 1 calc R . .
H67C H 0.3734 0.6255 0.1442 0.097 Uiso 1 1 calc R . .
C68 C 0.7994(3) 0.8780(3) 0.3418(3) 0.0421(10) Uani 1 1 d . . .
C69 C 0.9122(3) 0.9333(3) 0.2832(3) 0.0554(13) Uani 1 1 d . . .
H69A H 0.8974 0.8806 0.2626 0.083 Uiso 1 1 calc R . .
H69B H 0.9712 0.9541 0.3061 0.083 Uiso 1 1 calc R . .
H69C H 0.8968 0.9637 0.2439 0.083 Uiso 1 1 calc R . .
C70 C 0.8990(3) 1.0093(3) 0.3870(3) 0.0537(12) Uani 1 1 d . . .
H70A H 0.8574 1.0134 0.4100 0.081 Uiso 1 1 calc R . .
H70B H 0.9118 1.0514 0.3569 0.081 Uiso 1 1 calc R . .
H70C H 0.9485 1.0118 0.4252 0.081 Uiso 1 1 calc R . .
C71 C 0.8385(4) 0.8824(3) 0.4796(3) 0.0554(13) Uani 1 1 d . . .
H71A H 0.8257 0.8342 0.5012 0.083 Uiso 1 1 calc R . .
H71B H 0.8368 0.9225 0.5125 0.083 Uiso 1 1 calc R . .
H71C H 0.8932 0.8958 0.4725 0.083 Uiso 1 1 calc R . .
C72 C 0.6903(3) 0.8430(4) 0.4083(3) 0.0635(16) Uani 1 1 d . . .
H72A H 0.6547 0.8388 0.3586 0.095 Uiso 1 1 calc R . .
H72B H 0.6793 0.8768 0.4411 0.095 Uiso 1 1 calc R . .
H72C H 0.6799 0.7926 0.4258 0.095 Uiso 1 1 calc R . .
C73 C 0.4546(3) 0.2700(3) 0.4215(2) 0.0395(9) Uani 1 1 d . . .
C74 C 0.4689(3) 0.1583(3) 0.3629(3) 0.0503(12) Uani 1 1 d . . .
H74A H 0.5111 0.1958 0.3461 0.075 Uiso 1 1 calc R . .
H74B H 0.4336 0.1196 0.3221 0.075 Uiso 1 1 calc R . .
H74C H 0.4949 0.1341 0.4029 0.075 Uiso 1 1 calc R . .
C75 C 0.3384(3) 0.1454(3) 0.3955(3) 0.0513(12) Uani 1 1 d . . .
H75A H 0.3178 0.1718 0.4271 0.077 Uiso 1 1 calc R . .
H75B H 0.3450 0.0996 0.4167 0.077 Uiso 1 1 calc R . .
H75C H 0.2995 0.1312 0.3466 0.077 Uiso 1 1 calc R . .
C76 C 0.4392(3) 0.3756(3) 0.4928(3) 0.0509(12) Uani 1 1 d . . .
H76A H 0.4862 0.3704 0.5295 0.076 Uiso 1 1 calc R . .
H76B H 0.3966 0.3755 0.5162 0.076 Uiso 1 1 calc R . .
H76C H 0.4563 0.4235 0.4714 0.076 Uiso 1 1 calc R . .
C77 C 0.3251(3) 0.3043(3) 0.3827(3) 0.0507(12) Uani 1 1 d . . .
H77A H 0.3120 0.2665 0.3409 0.076 Uiso 1 1 calc R . .
H77B H 0.3271 0.3537 0.3649 0.076 Uiso 1 1 calc R . .
H77C H 0.2831 0.2884 0.4088 0.076 Uiso 1 1 calc R . .
C78 C 0.7693(3) 0.3900(3) 0.5772(4) 0.0595(15) Uani 1 1 d . . .
C79 C 0.7349(5) 0.3927(5) 0.6958(4) 0.090(3) Uani 1 1 d . . .
H79A H 0.6964 0.4165 0.6689 0.136 Uiso 1 1 calc R . .
H79B H 0.7670 0.4233 0.7428 0.136 Uiso 1 1 calc R . .
H79C H 0.7047 0.3415 0.7050 0.136 Uiso 1 1 calc R . .
C80 C 0.8662(4) 0.3711(4) 0.6905(5) 0.094(3) Uani 1 1 d . . .
H80A H 0.8870 0.3511 0.6545 0.141 Uiso 1 1 calc R . .
H80B H 0.8533 0.3335 0.7249 0.141 Uiso 1 1 calc R . .
H80C H 0.9078 0.4181 0.7176 0.141 Uiso 1 1 calc R . .
C81 C 0.9089(4) 0.4689(4) 0.5719(7) 0.116(4) Uani 1 1 d . . .
H81A H 0.9116 0.4895 0.6207 0.174 Uiso 1 1 calc R . .
H81B H 0.9145 0.5094 0.5395 0.174 Uiso 1 1 calc R . .
H81C H 0.9532 0.4481 0.5759 0.174 Uiso 1 1 calc R . .
C82 C 0.8091(4) 0.3791(4) 0.4632(5) 0.086(2) Uani 1 1 d . . .
H82A H 0.7592 0.3346 0.4502 0.129 Uiso 1 1 calc R . .
H82B H 0.8545 0.3649 0.4552 0.129 Uiso 1 1 calc R . .
H82C H 0.8010 0.4192 0.4326 0.129 Uiso 1 1 calc R . .
C91 C 0.6672(4) 0.1223(4) 0.7003(4) 0.0727(17) Uani 1 1 d . . .
H91A H 0.6119 0.1103 0.7069 0.087 Uiso 1 1 calc R . .
H91B H 0.6654 0.1383 0.6505 0.087 Uiso 1 1 calc R . .
Cl11 Cl 0.73818(14) 0.19840(12) 0.76776(14) 0.0962(6) Uani 1 1 d . . .
Cl12 Cl 0.69678(11) 0.04034(10) 0.70889(12) 0.0793(5) Uani 1 1 d . . .
C92 C 0.8658(4) 0.1608(4) 0.6156(4) 0.0751(18) Uani 1 1 d . . .
H92A H 0.8301 0.1552 0.6485 0.090 Uiso 1 1 calc R . .
H92B H 0.8455 0.1872 0.5739 0.090 Uiso 1 1 calc R . .
Cl13 Cl 0.96758(11) 0.21807(11) 0.66474(11) 0.0807(5) Uani 1 1 d . . .
Cl14 Cl 0.85879(16) 0.06928(12) 0.58153(11) 0.0974(7) Uani 1 1 d . . .
C93 C 1.0142(3) 0.2531(4) 0.4122(3) 0.0577(13) Uani 1 1 d . . .
H93A H 0.9888 0.2847 0.3795 0.069 Uiso 1 1 calc R . .
H93B H 1.0266 0.2177 0.3814 0.069 Uiso 1 1 calc R . .
Cl15 Cl 1.10784(9) 0.31356(9) 0.47567(8) 0.0615(3) Uani 1 1 d . . .
Cl16 Cl 0.94386(12) 0.19975(11) 0.45934(11) 0.0850(5) Uani 1 1 d . . .
C94 C 0.9355(4) 0.3954(4) -0.0530(3) 0.0572(15) Uani 0.90 1 d P . .
H94A H 0.9738 0.4347 -0.0731 0.069 Uiso 0.90 1 calc PR . .
H94B H 0.9448 0.4132 -0.0010 0.069 Uiso 0.90 1 calc PR . .
Cl17 Cl 0.95782(16) 0.31147(16) -0.05655(14) 0.1045(8) Uani 0.90 1 d P . .
Cl18 Cl 0.83301(12) 0.38595(13) -0.10279(12) 0.0826(6) Uani 0.90 1 d P . .
C96 C 0.4802(8) 1.0025(9) 0.1220(7) 0.065(4) Uani 0.50 1 d PD B 1
H96A H 0.5325 0.9989 0.1173 0.078 Uiso 0.50 1 calc PR B 1
H96B H 0.4928 1.0472 0.1573 0.078 Uiso 0.50 1 calc PR B 1
Cl21 Cl 0.42024(18) 1.0145(2) 0.03431(18) 0.0662(7) Uani 0.50 1 d PD B 1
Cl22 Cl 0.4269(3) 0.9190(2) 0.1555(2) 0.0805(10) Uani 0.50 1 d PD B 1
C97 C 0.4754(14) 0.9461(7) 0.0925(16) 0.079(7) Uani 0.30 1 d PD C 2
H97A H 0.5274 0.9415 0.1221 0.095 Uiso 0.30 1 calc PR C 2
H97B H 0.4714 0.9354 0.0402 0.095 Uiso 0.30 1 calc PR C 2
Cl23 Cl 0.3926(3) 0.8767(3) 0.1147(3) 0.0614(11) Uani 0.30 1 d PD C 2
Cl24 Cl 0.4774(4) 1.0405(4) 0.1084(5) 0.0791(18) Uani 0.30 1 d PD C 2


_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 N1 2.036(4) . ?
Zn1 N4 2.037(3) . ?
Zn1 Cl1 2.2079(15) . ?
Zn1 Cl2 2.2466(13) . ?
Zn2 N10 2.025(5) . ?
Zn2 N7 2.037(4) . ?
Zn2 Cl3 2.2268(16) . ?
Zn2 Cl4 2.2411(17) . ?
Zn3 N51 2.049(4) . ?
Zn3 N54 2.051(4) . ?
Zn3 Cl6 2.213(2) . ?
Zn3 Cl5 2.2437(17) . ?
Zn4 N57 2.030(4) . ?
Zn4 N60 2.039(4) . ?
Zn4 Cl7 2.2172(17) . ?
Zn4 Cl8 2.2427(15) . ?
Zn5 N63 2.093(4) . ?
Zn5 N13 2.104(4) . ?
Zn5 Cl10 2.2375(13) . ?
Zn5 Cl9 2.2462(14) . ?
N1 C13 1.340(6) . ?
N1 C1 1.406(5) . ?
N2 C13 1.351(6) . ?
N2 C14 1.456(6) . ?
N2 C15 1.458(6) . ?
N3 C13 1.353(6) . ?
N3 C17 1.456(6) . ?
N3 C16 1.456(6) . ?
N4 C18 1.343(6) . ?
N4 C2 1.405(5) . ?
N5 C18 1.342(6) . ?
N5 C19 1.436(6) . ?
N5 C20 1.463(6) . ?
N6 C18 1.354(6) . ?
N6 C22 1.449(7) . ?
N6 C21 1.473(7) . ?
N7 C23 1.343(7) . ?
N7 C7 1.392(6) . ?
N8 C23 1.340(6) . ?
N8 C25 1.454(6) . ?
N8 C24 1.474(7) . ?
N9 C23 1.345(6) . ?
N9 C27 1.457(8) . ?
N9 C26 1.458(7) . ?
N10 C128 1.134(17) . ?
N10 C8 1.399(6) . ?
N10 C28 1.545(15) . ?
N13 C5 1.354(5) . ?
N13 C11 1.374(5) . ?
N14 C10 1.339(6) . ?
N14 C4 1.341(5) . ?
N51 C63 1.331(7) . ?
N51 C51 1.396(7) . ?
N52 C63 1.350(6) . ?
N52 C64 1.452(9) . ?
N52 C65 1.470(9) . ?
N53 C63 1.345(7) . ?
N53 C67 1.463(7) . ?
N53 C66 1.469(7) . ?
N54 C68 1.333(6) . ?
N54 C52 1.406(6) . ?
N55 C68 1.334(6) . ?
N55 C70 1.456(7) . ?
N55 C69 1.475(6) . ?
N56 C68 1.368(6) . ?
N56 C71 1.459(6) . ?
N56 C72 1.462(7) . ?
N57 C73 1.354(6) . ?
N57 C57 1.393(6) . ?
N58 C73 1.335(6) . ?
N58 C74 1.458(7) . ?
N58 C75 1.466(6) . ?
N59 C73 1.351(6) . ?
N59 C76 1.459(6) . ?
N59 C77 1.471(6) . ?
N60 C78 1.357(6) . ?
N60 C58 1.394(6) . ?
N61 C78 1.343(8) . ?
N61 C79 1.456(10) . ?
N61 C80 1.467(7) . ?
N62 C78 1.339(9) . ?
N62 C82 1.440(11) . ?
N62 C81 1.471(8) . ?
N63 C61 1.348(6) . ?
N63 C55 1.352(6) . ?
N64 C54 1.336(6) . ?
N64 C60 1.345(6) . ?
C1 C6 1.375(6) . ?
C1 C2 1.458(6) . ?
C2 C3 1.357(6) . ?
C3 C4 1.423(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.439(7) . ?
C5 C6 1.404(6) . ?
C6 H6 0.9300 . ?
C7 C12 1.386(6) . ?
C7 C8 1.437(8) . ?
C8 C9 1.371(7) . ?
C9 C10 1.417(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.424(7) . ?
C11 C12 1.411(6) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N12 1.329(19) . ?
C28 N11 1.364(13) . ?
N11 C29 1.453(16) . ?
N11 C30 1.461(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N12 C31 1.444(19) . ?
N12 C32 1.451(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C128 N112 1.370(19) . ?
C128 N111 1.370(16) . ?
N111 C130 1.38(3) . ?
N111 C129 1.43(3) . ?
C129 H12A 0.9600 . ?
C129 H12B 0.9600 . ?
C129 H12C 0.9600 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
N112 C132 1.39(2) . ?
N112 C131 1.50(2) . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C51 C56 1.367(7) . ?
C51 C52 1.454(6) . ?
C52 C53 1.361(7) . ?
C53 C54 1.412(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.447(6) . ?
C55 C56 1.417(7) . ?
C56 H56 0.9300 . ?
C57 C62 1.360(7) . ?
C57 C58 1.461(6) . ?
C58 C59 1.356(7) . ?
C59 C60 1.412(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.440(6) . ?
C61 C62 1.410(7) . ?
C62 H62 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C91 Cl12 1.736(7) . ?
C91 Cl11 1.759(7) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 Cl14 1.737(8) . ?
C92 Cl13 1.752(7) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 Cl16 1.752(6) . ?
C93 Cl15 1.768(6) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 Cl17 1.706(7) . ?
C94 Cl18 1.756(6) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C96 Cl22 1.736(12) . ?
C96 Cl21 1.759(11) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 Cl24 1.735(15) . ?
C97 Cl23 1.747(17) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?

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
N1 Zn1 N4 82.74(14) . . ?
N1 Zn1 Cl1 116.34(12) . . ?
N4 Zn1 Cl1 107.03(10) . . ?
N1 Zn1 Cl2 111.30(11) . . ?
N4 Zn1 Cl2 116.89(11) . . ?
Cl1 Zn1 Cl2 117.63(6) . . ?
N10 Zn2 N7 82.64(18) . . ?
N10 Zn2 Cl3 103.87(17) . . ?
N7 Zn2 Cl3 122.87(11) . . ?
N10 Zn2 Cl4 126.36(15) . . ?
N7 Zn2 Cl4 105.17(13) . . ?
Cl3 Zn2 Cl4 113.89(6) . . ?
N51 Zn3 N54 81.50(16) . . ?
N51 Zn3 Cl6 111.16(15) . . ?
N54 Zn3 Cl6 120.46(14) . . ?
N51 Zn3 Cl5 111.56(15) . . ?
N54 Zn3 Cl5 107.56(13) . . ?
Cl6 Zn3 Cl5 118.69(6) . . ?
N57 Zn4 N60 81.79(16) . . ?
N57 Zn4 Cl7 104.60(12) . . ?
N60 Zn4 Cl7 127.50(14) . . ?
N57 Zn4 Cl8 123.82(12) . . ?
N60 Zn4 Cl8 103.23(12) . . ?
Cl7 Zn4 Cl8 113.95(6) . . ?
N63 Zn5 N13 107.68(15) . . ?
N63 Zn5 Cl10 118.86(11) . . ?
N13 Zn5 Cl10 97.03(11) . . ?
N63 Zn5 Cl9 98.59(11) . . ?
N13 Zn5 Cl9 120.09(10) . . ?
Cl10 Zn5 Cl9 115.69(6) . . ?
C13 N1 C1 118.4(4) . . ?
C13 N1 Zn1 130.6(3) . . ?
C1 N1 Zn1 109.8(3) . . ?
C13 N2 C14 120.3(4) . . ?
C13 N2 C15 123.1(4) . . ?
C14 N2 C15 115.4(4) . . ?
C13 N3 C17 121.2(4) . . ?
C13 N3 C16 123.1(4) . . ?
C17 N3 C16 115.8(4) . . ?
C18 N4 C2 121.9(3) . . ?
C18 N4 Zn1 125.6(3) . . ?
C2 N4 Zn1 110.9(3) . . ?
C18 N5 C19 121.3(4) . . ?
C18 N5 C20 121.9(4) . . ?
C19 N5 C20 114.5(4) . . ?
C18 N6 C22 122.9(4) . . ?
C18 N6 C21 121.4(4) . . ?
C22 N6 C21 115.6(4) . . ?
C23 N7 C7 122.7(4) . . ?
C23 N7 Zn2 118.0(3) . . ?
C7 N7 Zn2 111.8(3) . . ?
C23 N8 C25 120.6(5) . . ?
C23 N8 C24 122.4(4) . . ?
C25 N8 C24 115.1(4) . . ?
C23 N9 C27 123.3(5) . . ?
C23 N9 C26 121.5(5) . . ?
C27 N9 C26 115.1(4) . . ?
C128 N10 C8 128.3(8) . . ?
C128 N10 C28 24.8(8) . . ?
C8 N10 C28 114.9(6) . . ?
C128 N10 Zn2 118.2(7) . . ?
C8 N10 Zn2 112.5(4) . . ?
C28 N10 Zn2 121.0(6) . . ?
C5 N13 C11 117.2(4) . . ?
C5 N13 Zn5 121.9(3) . . ?
C11 N13 Zn5 120.8(3) . . ?
C10 N14 C4 117.2(4) . . ?
C63 N51 C51 121.7(4) . . ?
C63 N51 Zn3 128.0(4) . . ?
C51 N51 Zn3 109.9(3) . . ?
C63 N52 C64 121.6(5) . . ?
C63 N52 C65 121.6(6) . . ?
C64 N52 C65 115.7(5) . . ?
C63 N53 C67 123.1(5) . . ?
C63 N53 C66 122.3(4) . . ?
C67 N53 C66 114.1(4) . . ?
C68 N54 C52 119.2(4) . . ?
C68 N54 Zn3 132.3(3) . . ?
C52 N54 Zn3 108.3(3) . . ?
C68 N55 C70 123.5(4) . . ?
C68 N55 C69 121.8(4) . . ?
C70 N55 C69 114.4(4) . . ?
C68 N56 C71 121.5(4) . . ?
C68 N56 C72 121.5(4) . . ?
C71 N56 C72 115.1(4) . . ?
C73 N57 C57 120.1(4) . . ?
C73 N57 Zn4 121.7(3) . . ?
C57 N57 Zn4 113.5(3) . . ?
C73 N58 C74 119.6(4) . . ?
C73 N58 C75 123.5(4) . . ?
C74 N58 C75 115.2(4) . . ?
C73 N59 C76 121.3(4) . . ?
C73 N59 C77 123.8(4) . . ?
C76 N59 C77 114.1(4) . . ?
C78 N60 C58 119.2(5) . . ?
C78 N60 Zn4 121.6(3) . . ?
C58 N60 Zn4 113.1(3) . . ?
C78 N61 C79 121.0(5) . . ?
C78 N61 C80 121.5(7) . . ?
C79 N61 C80 117.1(6) . . ?
C78 N62 C82 121.3(5) . . ?
C78 N62 C81 121.3(7) . . ?
C82 N62 C81 115.9(7) . . ?
C61 N63 C55 118.2(4) . . ?
C61 N63 Zn5 120.1(3) . . ?
C55 N63 Zn5 121.6(3) . . ?
C54 N64 C60 117.6(4) . . ?
C6 C1 N1 123.2(4) . . ?
C6 C1 C2 119.6(4) . . ?
N1 C1 C2 117.1(4) . . ?
C3 C2 N4 125.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
N4 C2 C1 115.0(3) . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N14 C4 C3 119.6(4) . . ?
N14 C4 C5 121.7(4) . . ?
C3 C4 C5 118.7(4) . . ?
N13 C5 C6 120.3(4) . . ?
N13 C5 C4 120.9(4) . . ?
C6 C5 C4 118.8(4) . . ?
C1 C6 C5 121.7(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 N7 123.2(5) . . ?
C12 C7 C8 119.6(4) . . ?
N7 C7 C8 117.1(4) . . ?
C9 C8 N10 124.3(5) . . ?
C9 C8 C7 119.7(4) . . ?
N10 C8 C7 115.7(4) . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N14 C10 C9 118.5(5) . . ?
N14 C10 C11 122.8(4) . . ?
C9 C10 C11 118.7(4) . . ?
N13 C11 C12 120.3(4) . . ?
N13 C11 C10 120.0(4) . . ?
C12 C11 C10 119.7(4) . . ?
C7 C12 C11 120.8(5) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N1 C13 N2 122.2(4) . . ?
N1 C13 N3 119.4(4) . . ?
N2 C13 N3 118.3(4) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 N4 119.1(4) . . ?
N5 C18 N6 117.6(4) . . ?
N4 C18 N6 123.3(4) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 N7 117.9(4) . . ?
N8 C23 N9 119.8(5) . . ?
N7 C23 N9 122.2(5) . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N12 C28 N11 117.9(13) . . ?
N12 C28 N10 126.8(10) . . ?
N11 C28 N10 115.0(13) . . ?
C28 N11 C29 121.4(11) . . ?
C28 N11 C30 122.6(10) . . ?
C29 N11 C30 115.4(8) . . ?
C28 N12 C31 121.9(14) . . ?
C28 N12 C32 122.8(14) . . ?
C31 N12 C32 114.1(14) . . ?
N10 C128 N112 116.3(13) . . ?
N10 C128 N111 123.2(18) . . ?
N112 C128 N111 120.5(19) . . ?
C128 N111 C130 123(2) . . ?
C128 N111 C129 121.9(16) . . ?
C130 N111 C129 114.7(19) . . ?
N111 C129 H12A 109.5 . . ?
N111 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
N111 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
N111 C130 H13A 109.5 . . ?
N111 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
N111 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 N112 C132 122.8(14) . . ?
C128 N112 C131 120(2) . . ?
C132 N112 C131 116.8(19) . . ?
N112 C131 H13D 109.5 . . ?
N112 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
N112 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
N112 C132 H13G 109.5 . . ?
N112 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
N112 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C56 C51 N51 124.4(4) . . ?
C56 C51 C52 119.8(5) . . ?
N51 C51 C52 115.6(4) . . ?
C53 C52 N54 124.8(4) . . ?
C53 C52 C51 119.3(5) . . ?
N54 C52 C51 116.0(4) . . ?
C52 C53 C54 121.7(4) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
N64 C54 C53 119.0(4) . . ?
N64 C54 C55 121.5(4) . . ?
C53 C54 C55 119.5(5) . . ?
N63 C55 C56 122.0(4) . . ?
N63 C55 C54 120.4(4) . . ?
C56 C55 C54 117.6(4) . . ?
C51 C56 C55 122.0(4) . . ?
C51 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C62 C57 N57 124.6(4) . . ?
C62 C57 C58 119.7(4) . . ?
N57 C57 C58 115.6(4) . . ?
C59 C58 N60 125.5(4) . . ?
C59 C58 C57 118.8(4) . . ?
N60 C58 C57 115.6(4) . . ?
C58 C59 C60 121.8(4) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
N64 C60 C59 118.7(4) . . ?
N64 C60 C61 121.8(4) . . ?
C59 C60 C61 119.5(4) . . ?
N63 C61 C62 122.1(4) . . ?
N63 C61 C60 120.3(4) . . ?
C62 C61 C60 117.7(4) . . ?
C57 C62 C61 122.2(4) . . ?
C57 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
N51 C63 N53 122.6(4) . . ?
N51 C63 N52 119.6(5) . . ?
N53 C63 N52 117.8(5) . . ?
N52 C64 H64A 109.5 . . ?
N52 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N52 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N52 C65 H65A 109.5 . . ?
N52 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N52 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N53 C66 H66A 109.5 . . ?
N53 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N53 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N53 C67 H67A 109.5 . . ?
N53 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N53 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N54 C68 N55 120.1(4) . . ?
N54 C68 N56 123.0(4) . . ?
N55 C68 N56 116.8(4) . . ?
N55 C69 H69A 109.5 . . ?
N55 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N55 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N55 C70 H70A 109.5 . . ?
N55 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N55 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N56 C71 H71A 109.5 . . ?
N56 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N56 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N56 C72 H72A 109.5 . . ?
N56 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N56 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N58 C73 N59 120.1(4) . . ?
N58 C73 N57 117.9(4) . . ?
N59 C73 N57 121.9(4) . . ?
N58 C74 H74A 109.5 . . ?
N58 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N58 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N58 C75 H75A 109.5 . . ?
N58 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N58 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N59 C76 H76A 109.5 . . ?
N59 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N59 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N59 C77 H77A 109.5 . . ?
N59 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N59 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N62 C78 N61 119.7(5) . . ?
N62 C78 N60 122.5(6) . . ?
N61 C78 N60 117.7(6) . . ?
N61 C79 H79A 109.5 . . ?
N61 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N61 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N61 C80 H80A 109.5 . . ?
N61 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N61 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N62 C81 H81A 109.5 . . ?
N62 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N62 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N62 C82 H82A 109.5 . . ?
N62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Cl12 C91 Cl11 110.4(4) . . ?
Cl12 C91 H91A 109.6 . . ?
Cl11 C91 H91A 109.6 . . ?
Cl12 C91 H91B 109.6 . . ?
Cl11 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
Cl14 C92 Cl13 113.1(4) . . ?
Cl14 C92 H92A 109.0 . . ?
Cl13 C92 H92A 109.0 . . ?
Cl14 C92 H92B 109.0 . . ?
Cl13 C92 H92B 109.0 . . ?
H92A C92 H92B 107.8 . . ?
Cl16 C93 Cl15 111.4(3) . . ?
Cl16 C93 H93A 109.3 . . ?
Cl15 C93 H93A 109.3 . . ?
Cl16 C93 H93B 109.3 . . ?
Cl15 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
Cl17 C94 Cl18 113.8(4) . . ?
Cl17 C94 H94A 108.8 . . ?
Cl18 C94 H94A 108.8 . . ?
Cl17 C94 H94B 108.8 . . ?
Cl18 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
Cl22 C96 Cl21 110.6(8) . . ?
Cl22 C96 H96A 109.5 . . ?
Cl21 C96 H96A 109.5 . . ?
Cl22 C96 H96B 109.5 . . ?
Cl21 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
Cl24 C97 Cl23 113.3(13) . . ?
Cl24 C97 H97A 108.9 . . ?
Cl23 C97 H97A 108.9 . . ?
Cl24 C97 H97B 108.9 . . ?
Cl23 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?

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
N4 Zn1 N1 C13 148.9(4) . . . . ?
Cl1 Zn1 N1 C13 43.4(4) . . . . ?
Cl2 Zn1 N1 C13 -95.0(4) . . . . ?
N4 Zn1 N1 C1 -17.9(3) . . . . ?
Cl1 Zn1 N1 C1 -123.4(2) . . . . ?
Cl2 Zn1 N1 C1 98.1(3) . . . . ?
N1 Zn1 N4 C18 -147.0(4) . . . . ?
Cl1 Zn1 N4 C18 -31.6(4) . . . . ?
Cl2 Zn1 N4 C18 102.8(3) . . . . ?
N1 Zn1 N4 C2 18.4(3) . . . . ?
Cl1 Zn1 N4 C2 133.8(2) . . . . ?
Cl2 Zn1 N4 C2 -91.8(3) . . . . ?
N10 Zn2 N7 C23 -149.6(4) . . . . ?
Cl3 Zn2 N7 C23 108.6(3) . . . . ?
Cl4 Zn2 N7 C23 -23.8(4) . . . . ?
N10 Zn2 N7 C7 1.0(3) . . . . ?
Cl3 Zn2 N7 C7 -100.8(3) . . . . ?
Cl4 Zn2 N7 C7 126.7(3) . . . . ?
N7 Zn2 N10 C128 -173.7(11) . . . . ?
Cl3 Zn2 N10 C128 -51.6(11) . . . . ?
Cl4 Zn2 N10 C128 82.9(11) . . . . ?
N7 Zn2 N10 C8 -4.1(4) . . . . ?
Cl3 Zn2 N10 C8 118.0(3) . . . . ?
Cl4 Zn2 N10 C8 -107.5(3) . . . . ?
N7 Zn2 N10 C28 -145.3(7) . . . . ?
Cl3 Zn2 N10 C28 -23.2(7) . . . . ?
Cl4 Zn2 N10 C28 111.2(6) . . . . ?
N63 Zn5 N13 C5 138.3(3) . . . . ?
Cl10 Zn5 N13 C5 -98.3(3) . . . . ?
Cl9 Zn5 N13 C5 26.9(3) . . . . ?
N63 Zn5 N13 C11 -44.3(3) . . . . ?
Cl10 Zn5 N13 C11 79.1(3) . . . . ?
Cl9 Zn5 N13 C11 -155.7(3) . . . . ?
N54 Zn3 N51 C63 149.3(5) . . . . ?
Cl6 Zn3 N51 C63 29.9(5) . . . . ?
Cl5 Zn3 N51 C63 -105.1(5) . . . . ?
N54 Zn3 N51 C51 -23.3(4) . . . . ?
Cl6 Zn3 N51 C51 -142.8(3) . . . . ?
Cl5 Zn3 N51 C51 82.3(4) . . . . ?
N51 Zn3 N54 C68 -148.5(5) . . . . ?
Cl6 Zn3 N54 C68 -38.9(5) . . . . ?
Cl5 Zn3 N54 C68 101.5(4) . . . . ?
N51 Zn3 N54 C52 26.1(3) . . . . ?
Cl6 Zn3 N54 C52 135.7(3) . . . . ?
Cl5 Zn3 N54 C52 -83.9(3) . . . . ?
N60 Zn4 N57 C73 -150.8(4) . . . . ?
Cl7 Zn4 N57 C73 -24.1(4) . . . . ?
Cl8 Zn4 N57 C73 108.7(3) . . . . ?
N60 Zn4 N57 C57 5.1(3) . . . . ?
Cl7 Zn4 N57 C57 131.8(3) . . . . ?
Cl8 Zn4 N57 C57 -95.4(3) . . . . ?
N57 Zn4 N60 C78 -158.6(5) . . . . ?
Cl7 Zn4 N60 C78 99.3(5) . . . . ?
Cl8 Zn4 N60 C78 -35.6(5) . . . . ?
N57 Zn4 N60 C58 -6.3(3) . . . . ?
Cl7 Zn4 N60 C58 -108.4(3) . . . . ?
Cl8 Zn4 N60 C58 116.6(3) . . . . ?
N13 Zn5 N63 C61 -39.7(4) . . . . ?
Cl10 Zn5 N63 C61 -148.5(3) . . . . ?
Cl9 Zn5 N63 C61 85.8(3) . . . . ?
N13 Zn5 N63 C55 138.2(3) . . . . ?
Cl10 Zn5 N63 C55 29.4(4) . . . . ?
Cl9 Zn5 N63 C55 -96.3(3) . . . . ?
C13 N1 C1 C6 29.8(6) . . . . ?
Zn1 N1 C1 C6 -161.6(3) . . . . ?
C13 N1 C1 C2 -153.8(4) . . . . ?
Zn1 N1 C1 C2 14.8(4) . . . . ?
C18 N4 C2 C3 -31.5(6) . . . . ?
Zn1 N4 C2 C3 162.5(3) . . . . ?
C18 N4 C2 C1 150.6(4) . . . . ?
Zn1 N4 C2 C1 -15.4(4) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
N1 C1 C2 C3 -177.7(4) . . . . ?
C6 C1 C2 N4 176.8(4) . . . . ?
N1 C1 C2 N4 0.3(5) . . . . ?
N4 C2 C3 C4 -178.0(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C10 N14 C4 C3 -179.7(4) . . . . ?
C10 N14 C4 C5 -0.5(6) . . . . ?
C2 C3 C4 N14 -179.5(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C11 N13 C5 C6 -177.7(4) . . . . ?
Zn5 N13 C5 C6 -0.2(5) . . . . ?
C11 N13 C5 C4 4.2(6) . . . . ?
Zn5 N13 C5 C4 -178.2(3) . . . . ?
N14 C4 C5 N13 -2.0(6) . . . . ?
C3 C4 C5 N13 177.3(4) . . . . ?
N14 C4 C5 C6 180.0(4) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
N1 C1 C6 C5 177.9(4) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
N13 C5 C6 C1 -178.7(4) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C23 N7 C7 C12 -32.4(7) . . . . ?
Zn2 N7 C7 C12 178.6(3) . . . . ?
C23 N7 C7 C8 151.3(4) . . . . ?
Zn2 N7 C7 C8 2.4(5) . . . . ?
C128 N10 C8 C9 -10.4(14) . . . . ?
C28 N10 C8 C9 -35.0(8) . . . . ?
Zn2 N10 C8 C9 -178.6(4) . . . . ?
C128 N10 C8 C7 174.8(13) . . . . ?
C28 N10 C8 C7 150.2(6) . . . . ?
Zn2 N10 C8 C7 6.5(5) . . . . ?
C12 C7 C8 C9 2.5(7) . . . . ?
N7 C7 C8 C9 178.9(4) . . . . ?
C12 C7 C8 N10 177.6(4) . . . . ?
N7 C7 C8 N10 -6.0(6) . . . . ?
N10 C8 C9 C10 -177.6(4) . . . . ?
C7 C8 C9 C10 -3.0(7) . . . . ?
C4 N14 C10 C9 -177.8(4) . . . . ?
C4 N14 C10 C11 0.4(6) . . . . ?
C8 C9 C10 N14 -179.8(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C5 N13 C11 C12 176.3(4) . . . . ?
Zn5 N13 C11 C12 -1.3(5) . . . . ?
C5 N13 C11 C10 -4.2(6) . . . . ?
Zn5 N13 C11 C10 178.2(3) . . . . ?
N14 C10 C11 N13 2.0(6) . . . . ?
C9 C10 C11 N13 -179.8(4) . . . . ?
N14 C10 C11 C12 -178.5(4) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
N7 C7 C12 C11 -177.1(4) . . . . ?
C8 C7 C12 C11 -0.9(6) . . . . ?
N13 C11 C12 C7 179.4(4) . . . . ?
C10 C11 C12 C7 -0.2(6) . . . . ?
C1 N1 C13 N2 47.0(6) . . . . ?
Zn1 N1 C13 N2 -118.9(4) . . . . ?
C1 N1 C13 N3 -137.1(4) . . . . ?
Zn1 N1 C13 N3 57.0(5) . . . . ?
C14 N2 C13 N1 23.5(6) . . . . ?
C15 N2 C13 N1 -142.9(4) . . . . ?
C14 N2 C13 N3 -152.5(4) . . . . ?
C15 N2 C13 N3 41.1(6) . . . . ?
C17 N3 C13 N1 28.7(6) . . . . ?
C16 N3 C13 N1 -151.8(5) . . . . ?
C17 N3 C13 N2 -155.2(4) . . . . ?
C16 N3 C13 N2 24.3(6) . . . . ?
C19 N5 C18 N4 -22.0(6) . . . . ?
C20 N5 C18 N4 139.6(4) . . . . ?
C19 N5 C18 N6 160.7(4) . . . . ?
C20 N5 C18 N6 -37.6(6) . . . . ?
C2 N4 C18 N5 153.4(4) . . . . ?
Zn1 N4 C18 N5 -42.7(5) . . . . ?
C2 N4 C18 N6 -29.5(6) . . . . ?
Zn1 N4 C18 N6 134.4(4) . . . . ?
C22 N6 C18 N5 146.5(4) . . . . ?
C21 N6 C18 N5 -35.3(6) . . . . ?
C22 N6 C18 N4 -30.6(6) . . . . ?
C21 N6 C18 N4 147.6(4) . . . . ?
C25 N8 C23 N7 -22.1(6) . . . . ?
C24 N8 C23 N7 141.5(5) . . . . ?
C25 N8 C23 N9 161.8(4) . . . . ?
C24 N8 C23 N9 -34.6(7) . . . . ?
C7 N7 C23 N8 144.7(4) . . . . ?
Zn2 N7 C23 N8 -68.2(5) . . . . ?
C7 N7 C23 N9 -39.3(7) . . . . ?
Zn2 N7 C23 N9 107.8(4) . . . . ?
C27 N9 C23 N8 -31.0(6) . . . . ?
C26 N9 C23 N8 153.6(4) . . . . ?
C27 N9 C23 N7 153.2(4) . . . . ?
C26 N9 C23 N7 -22.3(6) . . . . ?
C128 N10 C28 N12 -165(3) . . . . ?
C8 N10 C28 N12 -36.2(14) . . . . ?
Zn2 N10 C28 N12 104.1(13) . . . . ?
C128 N10 C28 N11 21.7(18) . . . . ?
C8 N10 C28 N11 150.4(8) . . . . ?
Zn2 N10 C28 N11 -69.3(11) . . . . ?
N12 C28 N11 C29 162.4(12) . . . . ?
N10 C28 N11 C29 -23.6(16) . . . . ?
N12 C28 N11 C30 -27.5(18) . . . . ?
N10 C28 N11 C30 146.5(10) . . . . ?
N11 C28 N12 C31 -42.4(17) . . . . ?
N10 C28 N12 C31 144.4(11) . . . . ?
N11 C28 N12 C32 151.4(13) . . . . ?
N10 C28 N12 C32 -22(2) . . . . ?
C8 N10 C128 N112 -48.0(18) . . . . ?
C28 N10 C128 N112 16.4(17) . . . . ?
Zn2 N10 C128 N112 119.7(11) . . . . ?
C8 N10 C128 N111 133.9(12) . . . . ?
C28 N10 C128 N111 -162(3) . . . . ?
Zn2 N10 C128 N111 -58.4(18) . . . . ?
N10 C128 N111 C130 146.7(16) . . . . ?
N112 C128 N111 C130 -31(2) . . . . ?
N10 C128 N111 C129 -23(2) . . . . ?
N112 C128 N111 C129 158.4(14) . . . . ?
N10 C128 N112 C132 -22(2) . . . . ?
N111 C128 N112 C132 155.8(14) . . . . ?
N10 C128 N112 C131 147.1(12) . . . . ?
N111 C128 N112 C131 -35(2) . . . . ?
C63 N51 C51 C56 27.8(8) . . . . ?
Zn3 N51 C51 C56 -159.0(4) . . . . ?
C63 N51 C51 C52 -157.0(5) . . . . ?
Zn3 N51 C51 C52 16.2(6) . . . . ?
C68 N54 C52 C53 -31.3(7) . . . . ?
Zn3 N54 C52 C53 153.3(4) . . . . ?
C68 N54 C52 C51 150.4(5) . . . . ?
Zn3 N54 C52 C51 -25.0(5) . . . . ?
C56 C51 C52 C53 3.2(7) . . . . ?
N51 C51 C52 C53 -172.3(5) . . . . ?
C56 C51 C52 N54 -178.4(4) . . . . ?
N51 C51 C52 N54 6.2(7) . . . . ?
N54 C52 C53 C54 177.6(4) . . . . ?
C51 C52 C53 C54 -4.1(7) . . . . ?
C60 N64 C54 C53 178.2(4) . . . . ?
C60 N64 C54 C55 -1.9(7) . . . . ?
C52 C53 C54 N64 -178.1(5) . . . . ?
C52 C53 C54 C55 2.0(7) . . . . ?
C61 N63 C55 C56 -177.7(4) . . . . ?
Zn5 N63 C55 C56 4.4(6) . . . . ?
C61 N63 C55 C54 3.5(6) . . . . ?
Zn5 N63 C55 C54 -174.4(3) . . . . ?
N64 C54 C55 N63 0.1(7) . . . . ?
C53 C54 C55 N63 -180.0(4) . . . . ?
N64 C54 C55 C56 -178.8(4) . . . . ?
C53 C54 C55 C56 1.2(7) . . . . ?
N51 C51 C56 C55 175.0(5) . . . . ?
C52 C51 C56 C55 0.0(8) . . . . ?
N63 C55 C56 C51 179.1(5) . . . . ?
C54 C55 C56 C51 -2.1(7) . . . . ?
C73 N57 C57 C62 -30.3(6) . . . . ?
Zn4 N57 C57 C62 173.4(4) . . . . ?
C73 N57 C57 C58 153.3(4) . . . . ?
Zn4 N57 C57 C58 -3.1(5) . . . . ?
C78 N60 C58 C59 -23.8(8) . . . . ?
Zn4 N60 C58 C59 -176.8(4) . . . . ?
C78 N60 C58 C57 159.5(5) . . . . ?
Zn4 N60 C58 C57 6.5(5) . . . . ?
C62 C57 C58 C59 4.1(7) . . . . ?
N57 C57 C58 C59 -179.3(4) . . . . ?
C62 C57 C58 N60 -178.9(4) . . . . ?
N57 C57 C58 N60 -2.3(6) . . . . ?
N60 C58 C59 C60 178.2(5) . . . . ?
C57 C58 C59 C60 -5.1(7) . . . . ?
C54 N64 C60 C59 -179.9(4) . . . . ?
C54 N64 C60 C61 0.2(7) . . . . ?
C58 C59 C60 N64 -178.4(5) . . . . ?
C58 C59 C60 C61 1.5(7) . . . . ?
C55 N63 C61 C62 175.3(4) . . . . ?
Zn5 N63 C61 C62 -6.7(6) . . . . ?
C55 N63 C61 C60 -5.2(6) . . . . ?
Zn5 N63 C61 C60 172.8(3) . . . . ?
N64 C60 C61 N63 3.4(7) . . . . ?
C59 C60 C61 N63 -176.5(4) . . . . ?
N64 C60 C61 C62 -177.0(4) . . . . ?
C59 C60 C61 C62 3.1(7) . . . . ?
N57 C57 C62 C61 -175.7(4) . . . . ?
C58 C57 C62 C61 0.6(7) . . . . ?
N63 C61 C62 C57 175.5(4) . . . . ?
C60 C61 C62 C57 -4.1(7) . . . . ?
C51 N51 C63 N53 39.3(9) . . . . ?
Zn3 N51 C63 N53 -132.6(5) . . . . ?
C51 N51 C63 N52 -142.6(6) . . . . ?
Zn3 N51 C63 N52 45.5(8) . . . . ?
C67 N53 C63 N51 -146.2(6) . . . . ?
C66 N53 C63 N51 24.9(9) . . . . ?
C67 N53 C63 N52 35.6(9) . . . . ?
C66 N53 C63 N52 -153.2(6) . . . . ?
C64 N52 C63 N51 23.4(9) . . . . ?
C65 N52 C63 N51 -143.7(6) . . . . ?
C64 N52 C63 N53 -158.4(6) . . . . ?
C65 N52 C63 N53 34.5(9) . . . . ?
C52 N54 C68 N55 147.5(5) . . . . ?
Zn3 N54 C68 N55 -38.4(7) . . . . ?
C52 N54 C68 N56 -35.2(7) . . . . ?
Zn3 N54 C68 N56 138.8(4) . . . . ?
C70 N55 C68 N54 151.5(5) . . . . ?
C69 N55 C68 N54 -21.4(7) . . . . ?
C70 N55 C68 N56 -25.9(7) . . . . ?
C69 N55 C68 N56 161.2(5) . . . . ?
C71 N56 C68 N54 135.6(5) . . . . ?
C72 N56 C68 N54 -27.9(8) . . . . ?
C71 N56 C68 N55 -47.0(7) . . . . ?
C72 N56 C68 N55 149.5(5) . . . . ?
C74 N58 C73 N59 167.8(4) . . . . ?
C75 N58 C73 N59 -27.6(7) . . . . ?
C74 N58 C73 N57 -15.4(6) . . . . ?
C75 N58 C73 N57 149.2(4) . . . . ?
C76 N59 C73 N58 154.8(4) . . . . ?
C77 N59 C73 N58 -36.5(7) . . . . ?
C76 N59 C73 N57 -21.8(7) . . . . ?
C77 N59 C73 N57 146.9(5) . . . . ?
C57 N57 C73 N58 138.4(4) . . . . ?
Zn4 N57 C73 N58 -67.2(5) . . . . ?
C57 N57 C73 N59 -44.9(6) . . . . ?
Zn4 N57 C73 N59 109.5(4) . . . . ?
C82 N62 C78 N61 152.9(6) . . . . ?
C81 N62 C78 N61 -42.0(8) . . . . ?
C82 N62 C78 N60 -23.6(8) . . . . ?
C81 N62 C78 N60 141.6(6) . . . . ?
C79 N61 C78 N62 161.4(6) . . . . ?
C80 N61 C78 N62 -25.6(8) . . . . ?
C79 N61 C78 N60 -21.9(8) . . . . ?
C80 N61 C78 N60 151.1(5) . . . . ?
C58 N60 C78 N62 -43.8(7) . . . . ?
Zn4 N60 C78 N62 106.8(6) . . . . ?
C58 N60 C78 N61 139.7(5) . . . . ?
Zn4 N60 C78 N61 -69.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.107
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 1.000 0.500 204 43 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# 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_rl79ab
_database_code_depnum_ccdc_archive 'CCDC 1034621'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;                                                                             
 ?                                                                            
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H60 Cl12 N14 Zn2'
_chemical_formula_weight         1245.12

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.162(3)
_cell_length_b                   13.499(3)
_cell_length_c                   16.472(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.30(3)
_cell_angle_gamma                90.00
_cell_volume                     2778.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.03

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;                                                                               
 ?                                                                              
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16059
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         30.03
_reflns_number_total             8111
_reflns_number_gt                5396
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.9745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8111
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22579(2) 0.92801(2) 0.392604(18) 0.01941(9) Uani 1 1 d . . .
Cl1 Cl 0.29722(6) 0.80579(6) 0.48304(5) 0.03137(17) Uani 1 1 d . . .
Cl2 Cl 0.21282(5) 1.07412(5) 0.45538(4) 0.02375(15) Uani 1 1 d . . .
N1 N 0.27364(18) 0.94243(17) 0.28711(13) 0.0197(5) Uani 1 1 d . . .
N2 N 0.45118(18) 0.99192(18) 0.32959(14) 0.0229(5) Uani 1 1 d . . .
N3 N 0.39522(18) 0.86986(18) 0.22602(14) 0.0238(5) Uani 1 1 d . . .
N4 N 0.08652(17) 0.88415(17) 0.30409(13) 0.0185(4) Uani 1 1 d . . .
N5 N -0.01009(19) 0.81997(17) 0.38747(14) 0.0230(5) Uani 1 1 d . . .
N6 N -0.03235(19) 0.74793(17) 0.25687(15) 0.0233(5) Uani 1 1 d . . .
N7 N 0.10104(17) 1.02286(17) -0.01092(13) 0.0194(5) Uani 1 1 d . . .
C1 C 0.1845(2) 0.94480(19) 0.21251(16) 0.0183(5) Uani 1 1 d . . .
C2 C 0.0825(2) 0.91748(19) 0.22212(16) 0.0180(5) Uani 1 1 d . . .
C3 C -0.0100(2) 0.9293(2) 0.15511(16) 0.0204(5) Uani 1 1 d . . .
H3 H -0.0753 0.9134 0.1625 0.024 Uiso 1 1 calc R . .
C4 C -0.0077(2) 0.9654(2) 0.07463(16) 0.0190(5) Uani 1 1 d . . .
C5 C 0.0934(2) 0.98823(19) 0.06377(15) 0.0179(5) Uani 1 1 d . . .
C6 C 0.1883(2) 0.9774(2) 0.13434(16) 0.0191(5) Uani 1 1 d . . .
H6 H 0.2541 0.9926 0.1276 0.023 Uiso 1 1 calc R . .
C7 C 0.3722(2) 0.9358(2) 0.27989(16) 0.0209(5) Uani 1 1 d . . .
C8 C 0.4288(2) 1.0801(2) 0.37150(19) 0.0282(6) Uani 1 1 d . . .
H8A H 0.3577 1.1029 0.3420 0.042 Uiso 1 1 calc R . .
H8B H 0.4794 1.1310 0.3706 0.042 Uiso 1 1 calc R . .
H8C H 0.4345 1.0648 0.4297 0.042 Uiso 1 1 calc R . .
C9 C 0.5642(2) 0.9650(3) 0.3545(2) 0.0317(7) Uani 1 1 d . . .
H9A H 0.5709 0.8970 0.3398 0.048 Uiso 1 1 calc R . .
H9B H 0.5959 0.9737 0.4150 0.048 Uiso 1 1 calc R . .
H9C H 0.6001 1.0066 0.3249 0.048 Uiso 1 1 calc R . .
C10 C 0.4658(3) 0.8928(3) 0.1756(2) 0.0342(7) Uani 1 1 d . . .
H10A H 0.4910 0.9598 0.1868 0.051 Uiso 1 1 calc R . .
H10B H 0.4272 0.8855 0.1159 0.051 Uiso 1 1 calc R . .
H10C H 0.5257 0.8483 0.1910 0.051 Uiso 1 1 calc R . .
C11 C 0.3325(2) 0.7791(2) 0.20141(19) 0.0305(7) Uani 1 1 d . . .
H11A H 0.2955 0.7655 0.2420 0.046 Uiso 1 1 calc R . .
H11B H 0.3793 0.7249 0.2005 0.046 Uiso 1 1 calc R . .
H11C H 0.2814 0.7873 0.1456 0.046 Uiso 1 1 calc R . .
C12 C 0.0153(2) 0.8191(2) 0.31456(16) 0.0198(5) Uani 1 1 d . . .
C13 C 0.0041(3) 0.9082(2) 0.44046(19) 0.0287(7) Uani 1 1 d . . .
H13A H 0.0718 0.9048 0.4849 0.043 Uiso 1 1 calc R . .
H13B H -0.0524 0.9121 0.4656 0.043 Uiso 1 1 calc R . .
H13C H 0.0024 0.9658 0.4059 0.043 Uiso 1 1 calc R . .
C14 C -0.0287(3) 0.7293(2) 0.4287(2) 0.0360(8) Uani 1 1 d . . .
H14A H -0.0199 0.6731 0.3958 0.054 Uiso 1 1 calc R . .
H14B H -0.1002 0.7298 0.4321 0.054 Uiso 1 1 calc R . .
H14C H 0.0216 0.7253 0.4852 0.054 Uiso 1 1 calc R . .
C15 C -0.1433(2) 0.7192(3) 0.2408(2) 0.0331(7) Uani 1 1 d . . .
H15A H -0.1755 0.7615 0.2728 0.050 Uiso 1 1 calc R . .
H15B H -0.1464 0.6517 0.2582 0.050 Uiso 1 1 calc R . .
H15C H -0.1814 0.7255 0.1809 0.050 Uiso 1 1 calc R . .
C16 C 0.0186(2) 0.7051(2) 0.19770(18) 0.0288(6) Uani 1 1 d . . .
H16A H -0.0149 0.7309 0.1413 0.043 Uiso 1 1 calc R . .
H16B H 0.0110 0.6344 0.1970 0.043 Uiso 1 1 calc R . .
H16C H 0.0932 0.7220 0.2161 0.043 Uiso 1 1 calc R . .
C21 C -0.2637(3) 1.0686(3) 0.1271(2) 0.0435(8) Uani 1 1 d . . .
H21A H -0.2833 1.1381 0.1249 0.052 Uiso 1 1 calc R . .
H21B H -0.2017 1.0625 0.1076 0.052 Uiso 1 1 calc R . .
C22 C -0.3470(3) 0.7892(3) -0.0621(2) 0.0397(8) Uani 1 1 d . . .
H22A H -0.2999 0.7324 -0.0456 0.048 Uiso 1 1 calc R . .
H22B H -0.3112 0.8458 -0.0289 0.048 Uiso 1 1 calc R . .
Cl3 Cl -0.23128(8) 1.02503(8) 0.23418(6) 0.0491(2) Uani 1 1 d . . .
Cl4 Cl -0.37054(8) 0.99986(8) 0.05988(6) 0.0537(3) Uani 1 1 d . . .
Cl5 Cl -0.46739(8) 0.76565(7) -0.04015(6) 0.0481(2) Uani 1 1 d . . .
Cl6 Cl -0.37324(7) 0.81372(7) -0.17318(6) 0.0431(2) 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 N1 2.035(2) . ?
Zn1 N4 2.039(2) . ?
Zn1 Cl1 2.2238(9) . ?
Zn1 Cl2 2.2582(8) . ?
N1 C7 1.342(3) . ?
N1 C1 1.408(3) . ?
N2 C7 1.338(4) . ?
N2 C8 1.452(4) . ?
N2 C9 1.459(4) . ?
N3 C7 1.356(4) . ?
N3 C10 1.461(4) . ?
N3 C11 1.462(4) . ?
N4 C12 1.334(3) . ?
N4 C2 1.409(3) . ?
N5 C12 1.344(3) . ?
N5 C13 1.453(4) . ?
N5 C14 1.457(4) . ?
N6 C12 1.359(3) . ?
N6 C15 1.453(4) . ?
N6 C16 1.465(4) . ?
N7 C5 1.349(3) . ?
N7 C4 1.351(3) 3_575 ?
C1 C6 1.377(4) . ?
C1 C2 1.448(4) . ?
C2 C3 1.372(4) . ?
C3 C4 1.422(4) . ?
C3 H3 0.9300 . ?
C4 N7 1.351(3) 3_575 ?
C4 C5 1.432(4) . ?
C5 C6 1.422(4) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 Cl4 1.758(4) . ?
C21 Cl3 1.779(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 Cl5 1.761(4) . ?
C22 Cl6 1.783(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
N1 Zn1 N4 82.36(9) . . ?
N1 Zn1 Cl1 117.63(7) . . ?
N4 Zn1 Cl1 111.07(7) . . ?
N1 Zn1 Cl2 113.31(7) . . ?
N4 Zn1 Cl2 113.63(7) . . ?
Cl1 Zn1 Cl2 114.72(3) . . ?
C7 N1 C1 119.2(2) . . ?
C7 N1 Zn1 129.50(18) . . ?
C1 N1 Zn1 110.54(17) . . ?
C7 N2 C8 121.4(2) . . ?
C7 N2 C9 123.9(3) . . ?
C8 N2 C9 114.3(2) . . ?
C7 N3 C10 123.0(3) . . ?
C7 N3 C11 120.6(2) . . ?
C10 N3 C11 115.2(2) . . ?
C12 N4 C2 121.2(2) . . ?
C12 N4 Zn1 127.50(17) . . ?
C2 N4 Zn1 110.32(17) . . ?
C12 N5 C13 121.5(2) . . ?
C12 N5 C14 122.3(2) . . ?
C13 N5 C14 114.7(2) . . ?
C12 N6 C15 122.2(2) . . ?
C12 N6 C16 122.5(2) . . ?
C15 N6 C16 114.7(2) . . ?
C5 N7 C4 116.1(2) . 3_575 ?
C6 C1 N1 123.9(2) . . ?
C6 C1 C2 119.4(2) . . ?
N1 C1 C2 116.5(2) . . ?
C3 C2 N4 124.4(2) . . ?
C3 C2 C1 120.1(2) . . ?
N4 C2 C1 115.4(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N7 C4 C3 119.0(2) 3_575 . ?
N7 C4 C5 122.1(2) 3_575 . ?
C3 C4 C5 118.9(2) . . ?
N7 C5 C6 118.9(2) . . ?
N7 C5 C4 121.8(2) . . ?
C6 C5 C4 119.3(2) . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N2 C7 N1 119.6(2) . . ?
N2 C7 N3 118.8(2) . . ?
N1 C7 N3 121.5(2) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 119.5(2) . . ?
N4 C12 N6 124.3(2) . . ?
N5 C12 N6 116.2(2) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl4 C21 Cl3 110.2(2) . . ?
Cl4 C21 H21A 109.6 . . ?
Cl3 C21 H21A 109.6 . . ?
Cl4 C21 H21B 109.6 . . ?
Cl3 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
Cl5 C22 Cl6 110.30(19) . . ?
Cl5 C22 H22A 109.6 . . ?
Cl6 C22 H22A 109.6 . . ?
Cl5 C22 H22B 109.6 . . ?
Cl6 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?

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
N4 Zn1 N1 C7 -152.5(2) . . . . ?
Cl1 Zn1 N1 C7 -42.7(3) . . . . ?
Cl2 Zn1 N1 C7 95.0(2) . . . . ?
N4 Zn1 N1 C1 17.23(17) . . . . ?
Cl1 Zn1 N1 C1 127.06(15) . . . . ?
Cl2 Zn1 N1 C1 -95.26(16) . . . . ?
N1 Zn1 N4 C12 148.8(2) . . . . ?
Cl1 Zn1 N4 C12 32.1(2) . . . . ?
Cl2 Zn1 N4 C12 -99.1(2) . . . . ?
N1 Zn1 N4 C2 -19.79(17) . . . . ?
Cl1 Zn1 N4 C2 -136.52(16) . . . . ?
Cl2 Zn1 N4 C2 92.37(17) . . . . ?
C7 N1 C1 C6 -25.4(4) . . . . ?
Zn1 N1 C1 C6 163.7(2) . . . . ?
C7 N1 C1 C2 159.1(2) . . . . ?
Zn1 N1 C1 C2 -11.8(3) . . . . ?
C12 N4 C2 C3 32.7(4) . . . . ?
Zn1 N4 C2 C3 -157.9(2) . . . . ?
C12 N4 C2 C1 -150.5(2) . . . . ?
Zn1 N4 C2 C1 18.9(3) . . . . ?
C6 C1 C2 C3 -3.6(4) . . . . ?
N1 C1 C2 C3 172.1(2) . . . . ?
C6 C1 C2 N4 179.4(2) . . . . ?
N1 C1 C2 N4 -4.8(3) . . . . ?
N4 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C2 C3 C4 N7 -179.0(3) . . . 3_575 ?
C2 C3 C4 C5 0.9(4) . . . . ?
C4 N7 C5 C6 -177.9(2) 3_575 . . . ?
C4 N7 C5 C4 0.0(4) 3_575 . . . ?
N7 C4 C5 N7 0.0(4) 3_575 . . . ?
C3 C4 C5 N7 -179.9(2) . . . . ?
N7 C4 C5 C6 177.9(2) 3_575 . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
N1 C1 C6 C5 -173.0(2) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
N7 C5 C6 C1 178.3(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C8 N2 C7 N1 -19.3(4) . . . . ?
C9 N2 C7 N1 153.2(3) . . . . ?
C8 N2 C7 N3 163.8(2) . . . . ?
C9 N2 C7 N3 -23.7(4) . . . . ?
C1 N1 C7 N2 136.9(3) . . . . ?
Zn1 N1 C7 N2 -54.1(3) . . . . ?
C1 N1 C7 N3 -46.2(4) . . . . ?
Zn1 N1 C7 N3 122.8(2) . . . . ?
C10 N3 C7 N2 -42.0(4) . . . . ?
C11 N3 C7 N2 151.3(3) . . . . ?
C10 N3 C7 N1 141.1(3) . . . . ?
C11 N3 C7 N1 -25.6(4) . . . . ?
C2 N4 C12 N5 -151.5(3) . . . . ?
Zn1 N4 C12 N5 41.1(3) . . . . ?
C2 N4 C12 N6 30.8(4) . . . . ?
Zn1 N4 C12 N6 -136.6(2) . . . . ?
C13 N5 C12 N4 23.3(4) . . . . ?
C14 N5 C12 N4 -141.8(3) . . . . ?
C13 N5 C12 N6 -158.8(3) . . . . ?
C14 N5 C12 N6 36.2(4) . . . . ?
C15 N6 C12 N4 -143.0(3) . . . . ?
C16 N6 C12 N4 27.8(4) . . . . ?
C15 N6 C12 N5 39.2(4) . . . . ?
C16 N6 C12 N5 -150.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.100
