# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1521663'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H26.50 Cl2 N3 O6.83'
_chemical_formula_weight         429.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6409(4)
_cell_length_b                   10.4155(4)
_cell_length_c                   12.0145(7)
_cell_angle_alpha                111.192(5)
_cell_angle_beta                 96.107(4)
_cell_angle_gamma                98.791(4)
_cell_volume                     980.88(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3517
_cell_measurement_theta_min      3.9490
_cell_measurement_theta_max      74.0450

_exptl_crystal_description       
;
'Wed Jul 29 17:01:44 2015'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    3.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Wed Jul 29 17:01:44 2015'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            6436
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.008
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3870
_reflns_number_gt                3524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'Wed Jul 29 17:01:44 2015'
;
_computing_cell_refinement       
;
'Wed Jul 29 17:01:44 2015'
;
_computing_data_reduction        
;
'Wed Jul 29 17:01:44 2015'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²+4.0765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5552(3) 0.4893(3) 0.2173(2) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.5394(4) 0.5006(4) 0.1186(3) 0.0153(7) Uani 1 1 d . . . . .
N1 N 0.3820(3) 0.6833(3) 0.1925(3) 0.0153(6) Uani 1 1 d . . . . .
N3 N 0.2859(4) 0.5536(3) 0.3426(3) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.1573(4) 0.9417(3) 0.1515(3) 0.0100(6) Uani 1 1 d . . . . .
H5 H 0.0582 0.8982 0.1578 0.012 Uiso 1 1 calc R U . . .
C4 C 0.2429(4) 0.7396(3) 0.1719(3) 0.0153(7) Uani 1 1 d . . . . .
H7A H 0.1871 0.7523 0.2398 0.018 Uiso 1 1 calc R U . . .
H7B H 0.1719 0.6714 0.0997 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4542(5) 0.7177(4) 0.5181(3) 0.0233(8) Uani 1 1 d . . . . .
H8 H 0.5329 0.7988 0.5568 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6052(4) 0.4132(3) 0.0197(3) 0.0155(7) Uani 1 1 d . . . . .
H10 H 0.6790 0.3629 0.0354 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4454(4) 1.0703(4) 0.1344(3) 0.0211(7) Uani 1 1 d . . . . .
H11 H 0.5444 1.1148 0.1289 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4381(4) 0.5973(3) 0.0956(3) 0.0142(6) Uani 1 1 d . . . . .
C5 C 0.2811(4) 0.8781(3) 0.1565(3) 0.0151(7) Uani 1 1 d . . . . .
N2 N 0.4292(4) 0.9423(4) 0.1486(3) 0.0280(7) Uani 1 1 d . . . . .
C10 C 0.4683(4) 0.7418(4) 0.3172(3) 0.0171(7) Uani 1 1 d . . . . .
H15A H 0.4657 0.8410 0.3533 0.020 Uiso 1 1 calc R U . . .
H15B H 0.5787 0.7342 0.3162 0.020 Uiso 1 1 calc R U . . .
C14 C 0.2704(5) 0.5243(4) 0.5261(4) 0.0278(9) Uani 1 1 d . . . . .
H16 H 0.2260 0.4747 0.5696 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2196(5) 0.4804(4) 0.4038(3) 0.0233(8) Uani 1 1 d . . . . .
H17 H 0.1398 0.4005 0.3633 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4011(4) 0.6692(4) 0.3953(3) 0.0177(7) Uani 1 1 d . . . . .
C8 C 0.3158(5) 1.1316(4) 0.1283(4) 0.0247(8) Uani 1 1 d . . . . .
H21 H 0.3267 1.2166 0.1180 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1706(5) 1.0657(4) 0.1377(4) 0.0242(8) Uani 1 1 d . . . . .
H23 H 0.0821 1.1060 0.1347 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3888(5) 0.6437(4) 0.5835(3) 0.0279(9) Uani 1 1 d . . . . .
H24 H 0.4249 0.6747 0.6664 0.033 Uiso 1 1 calc R U . . .
Cl2 Cl -0.14739(10) 1.24991(10) 0.16945(8) 0.0248(3) Uani 1 1 d . . . . .
Cl1 Cl -0.18107(11) 0.79018(10) 0.15208(9) 0.0285(3) Uani 1 1 d . . . . .
O2W O 0.1354(4) 0.4074(3) 0.1050(2) 0.0308(7) Uani 1 1 d . . . A 1
O1W O -0.1927(5) 1.0846(4) 0.3403(3) 0.0431(8) Uani 1 1 d . . . B 2
O3W O -0.0652(4) 0.6057(4) 0.2932(3) 0.0410(8) Uani 1 1 d . . . C 3
O4W O 0.2608(6) 0.9771(4) 0.4488(3) 0.0488(10) Uani 1 1 d . . . D 4
O6W O 0.1080(5) 1.1975(4) 0.4808(4) 0.0535(10) Uani 1 1 d . . . E 5
O1P O -0.0263(7) 1.0807(6) 0.4975(5) 0.010(2) Uiso 0.348(11) 1 d . . P F 6
O2P O 0.1931(12) 1.0385(12) 0.4412(9) 0.027(4) Uiso 0.290(14) 1 d . . P G 7
O3P O -0.0433(13) 0.6985(12) 0.3661(10) 0.008(4) Uiso 0.191(11) 1 d . . P H 8
H1N H 0.256(5) 0.526(4) 0.272(4) 0.012(10) Uiso 1 1 d . . . . .
H2N H 0.527(5) 0.891(4) 0.152(4) 0.015(10) 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
O1 C1 1.230(4) . ?
C1 C3 1.443(5) . ?
C1 C2 1.508(5) . ?
N1 C2 1.375(4) . ?
N1 C4 1.451(4) . ?
N1 C10 1.462(4) . ?
N3 C11 1.338(5) . ?
N3 C15 1.345(5) . ?
N3 H1N 0.79(4) . ?
C6 C7 1.349(5) . ?
C6 C5 1.349(5) . ?
C6 H5 0.9300 . ?
C4 C5 1.511(4) . ?
C4 H7A 0.9700 . ?
C4 H7B 0.9700 . ?
C12 C11 1.375(5) . ?
C12 C13 1.390(5) . ?
C12 H8 0.9300 . ?
C3 C2 1.355(5) 2_665 ?
C3 H10 0.9300 . ?
C9 C8 1.379(6) . ?
C9 N2 1.393(5) . ?
C9 H11 0.9300 . ?
C2 C3 1.355(5) 2_665 ?
C5 N2 1.380(5) . ?
N2 H2N 1.07(4) . ?
C10 C11 1.511(5) . ?
C10 H15A 0.9700 . ?
C10 H15B 0.9700 . ?
C14 C15 1.370(6) . ?
C14 C13 1.382(6) . ?
C14 H16 0.9300 . ?
C15 H17 0.9300 . ?
C8 C7 1.372(6) . ?
C8 H21 0.9300 . ?
C7 H23 0.9300 . ?
C13 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C3 120.8(3) . . ?
O1 C1 C2 120.2(3) . . ?
C3 C1 C2 118.8(3) . . ?
C2 N1 C4 119.9(3) . . ?
C2 N1 C10 123.7(3) . . ?
C4 N1 C10 115.6(3) . . ?
C11 N3 C15 123.2(3) . . ?
C11 N3 H1N 118(3) . . ?
C15 N3 H1N 118(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 H5 118.5 . . ?
C5 C6 H5 118.5 . . ?
N1 C4 C5 113.7(3) . . ?
N1 C4 H7A 108.8 . . ?
C5 C4 H7A 108.8 . . ?
N1 C4 H7B 108.8 . . ?
C5 C4 H7B 108.8 . . ?
H7A C4 H7B 107.7 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H8 120.5 . . ?
C13 C12 H8 120.5 . . ?
C2 C3 C1 121.5(3) 2_665 . ?
C2 C3 H10 119.2 2_665 . ?
C1 C3 H10 119.2 . . ?
C8 C9 N2 120.6(3) . . ?
C8 C9 H11 119.7 . . ?
N2 C9 H11 119.7 . . ?
C3 C2 N1 123.0(3) 2_665 . ?
C3 C2 C1 119.1(3) 2_665 . ?
N1 C2 C1 117.5(3) . . ?
C6 C5 N2 119.1(3) . . ?
C6 C5 C4 115.4(3) . . ?
N2 C5 C4 125.5(3) . . ?
C5 N2 C9 118.7(3) . . ?
C5 N2 H2N 119(2) . . ?
C9 N2 H2N 123(2) . . ?
N1 C10 C11 113.3(3) . . ?
N1 C10 H15A 108.9 . . ?
C11 C10 H15A 108.9 . . ?
N1 C10 H15B 108.9 . . ?
C11 C10 H15B 108.9 . . ?
H15A C10 H15B 107.7 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H16 120.6 . . ?
C13 C14 H16 120.6 . . ?
N3 C15 C14 119.6(4) . . ?
N3 C15 H17 120.2 . . ?
C14 C15 H17 120.2 . . ?
N3 C11 C12 119.0(3) . . ?
N3 C11 C10 118.7(3) . . ?
C12 C11 C10 122.3(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H21 120.4 . . ?
C9 C8 H21 120.4 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H23 120.3 . . ?
C8 C7 H23 120.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H24 119.8 . . ?
C12 C13 H24 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C4 C5 -88.7(4) . . . . ?
C10 N1 C4 C5 81.8(4) . . . . ?
O1 C1 C3 C2 166.0(3) . . . 2_665 ?
C2 C1 C3 C2 -8.6(5) . . . 2_665 ?
C4 N1 C2 C3 15.9(5) . . . 2_665 ?
C10 N1 C2 C3 -153.9(3) . . . 2_665 ?
C4 N1 C2 C1 -157.9(3) . . . . ?
C10 N1 C2 C1 32.3(4) . . . . ?
O1 C1 C2 C3 -166.2(3) . . . 2_665 ?
C3 C1 C2 C3 8.4(5) . . . 2_665 ?
O1 C1 C2 N1 7.9(5) . . . . ?
C3 C1 C2 N1 -177.6(3) . . . . ?
C7 C6 C5 N2 0.7(5) . . . . ?
C7 C6 C5 C4 -179.8(3) . . . . ?
N1 C4 C5 C6 -172.5(3) . . . . ?
N1 C4 C5 N2 6.9(5) . . . . ?
C6 C5 N2 C9 -0.7(5) . . . . ?
C4 C5 N2 C9 179.9(3) . . . . ?
C8 C9 N2 C5 0.0(5) . . . . ?
C2 N1 C10 C11 -104.5(4) . . . . ?
C4 N1 C10 C11 85.3(4) . . . . ?
C11 N3 C15 C14 0.1(6) . . . . ?
C13 C14 C15 N3 0.2(6) . . . . ?
C15 N3 C11 C12 -0.8(5) . . . . ?
C15 N3 C11 C10 179.2(3) . . . . ?
C13 C12 C11 N3 1.2(6) . . . . ?
C13 C12 C11 C10 -178.7(3) . . . . ?
N1 C10 C11 N3 7.1(5) . . . . ?
N1 C10 C11 C12 -172.9(3) . . . . ?
N2 C9 C8 C7 0.7(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C9 C8 C7 C6 -0.6(6) . . . . ?
C15 C14 C13 C12 0.3(6) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.112

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1521665'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 Cl2 N3 O3'
_chemical_formula_weight         361.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.9033(4)
_cell_length_b                   15.5532(6)
_cell_length_c                   10.9352(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.474(4)
_cell_angle_gamma                90
_cell_volume                     1661.35(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3352
_cell_measurement_theta_min      4.9790
_cell_measurement_theta_max      73.9660

_exptl_crystal_description       
;
'Tue Jul 28 21:37:24 2015'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    3.677
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Tue Jul 28 21:37:24 2015'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            6173
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.990
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3271
_reflns_number_gt                3085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'Tue Jul 28 21:37:24 2015'
;
_computing_cell_refinement       
;
'Tue Jul 28 21:37:24 2015'
;
_computing_data_reduction        
;
'Tue Jul 28 21:37:24 2015'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.8324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3271
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.41066(3) 0.14104(2) 0.71659(3) 0.02102(11) Uani 1 1 d . . . . .
Cl2 Cl 0.25928(4) 0.12617(2) 1.09567(3) 0.02114(11) Uani 1 1 d . . . . .
O1 O 0.09947(10) 0.16627(6) 0.51105(9) 0.0159(2) Uani 1 1 d . . . . .
O1W O -0.35502(12) 0.27174(8) 0.79593(10) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.04480(12) 0.09335(7) 0.72678(10) 0.0124(2) Uani 1 1 d . . . . .
N3 N 0.17725(12) 0.24413(8) 0.81158(11) 0.0142(2) Uani 1 1 d . . . . .
N2 N 0.27793(12) -0.00255(8) 0.84529(11) 0.0144(2) Uani 1 1 d . . . . .
C6 C 0.13100(15) -0.10426(10) 0.91114(13) 0.0170(3) Uani 1 1 d . . . . .
H6 H 0.0434 -0.1220 0.9199 0.020 Uiso 1 1 calc R U . . .
C1 C 0.05185(13) 0.08367(9) 0.50508(12) 0.0126(3) Uani 1 1 d . . . . .
C4 C 0.04024(14) 0.04287(9) 0.83882(12) 0.0134(3) Uani 1 1 d . . . . .
H4A H -0.0481 0.0147 0.8313 0.016 Uiso 1 1 calc R U . . .
H4B H 0.0485 0.0815 0.9093 0.016 Uiso 1 1 calc R U . . .
C3 C 0.03283(13) 0.03745(9) 0.39473(12) 0.0125(3) Uani 1 1 d . . . . .
H3 H 0.0553 0.0630 0.3239 0.015 Uiso 1 1 calc R U . . .
C10 C -0.03737(14) 0.17230(9) 0.72841(13) 0.0140(3) Uani 1 1 d . . . . .
H10A H -0.1208 0.1591 0.7603 0.017 Uiso 1 1 calc R U . . .
H10B H -0.0629 0.1937 0.6444 0.017 Uiso 1 1 calc R U . . .
O2W O -0.30994(14) 0.03048(10) 0.70638(15) 0.0396(3) Uani 1 1 d . . . . .
C2 C 0.01905(13) 0.04628(9) 0.61285(12) 0.0119(3) Uani 1 1 d . . . . .
C5 C 0.15103(14) -0.02399(9) 0.86309(12) 0.0132(3) Uani 1 1 d . . . . .
C9 C 0.38730(14) -0.05366(10) 0.87831(13) 0.0171(3) Uani 1 1 d . . . . .
H9 H 0.4732 -0.0359 0.8644 0.020 Uiso 1 1 calc R U . . .
C15 C 0.25824(15) 0.30427(10) 0.87488(14) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.3523 0.3029 0.8760 0.022 Uiso 1 1 calc R U . . .
C13 C 0.06074(16) 0.36648(10) 0.93635(14) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.0202 0.4086 0.9787 0.023 Uiso 1 1 calc R U . . .
C11 C 0.04099(14) 0.24087(9) 0.80769(12) 0.0131(3) Uani 1 1 d . . . . .
C8 C 0.37271(16) -0.13187(10) 0.93240(14) 0.0198(3) Uani 1 1 d . . . . .
H8 H 0.4485 -0.1664 0.9592 0.024 Uiso 1 1 calc R U . . .
C7 C 0.24190(16) -0.15840(10) 0.94630(14) 0.0207(3) Uani 1 1 d . . . . .
H7 H 0.2288 -0.2124 0.9791 0.025 Uiso 1 1 calc R U . . .
C14 C 0.20141(16) 0.36769(10) 0.93785(14) 0.0196(3) Uani 1 1 d . . . . .
H14 H 0.2558 0.4104 0.9804 0.023 Uiso 1 1 calc R U . . .
C12 C -0.01937(15) 0.30271(9) 0.87189(13) 0.0157(3) Uani 1 1 d . . . . .
H12 H -0.1133 0.3016 0.8719 0.019 Uiso 1 1 calc R U . . .
H1N H 0.219(2) 0.2052(13) 0.7720(18) 0.024(5) Uiso 1 1 d . . . . .
H2N H 0.2931(18) 0.0477(13) 0.8092(17) 0.018(4) Uiso 1 1 d . . . . .
H1O H 0.114(2) 0.1804(16) 0.438(2) 0.042(6) Uiso 1 1 d . . . . .
H1W H -0.406(2) 0.2376(13) 0.7663(18) 0.016(5) Uiso 1 1 d . . . . .
H2W H -0.331(3) 0.2977(17) 0.737(2) 0.047(7) Uiso 1 1 d . . . . .
H3W H -0.301(3) -0.0101(18) 0.764(3) 0.052(7) Uiso 1 1 d . . . . .
H4W H -0.385(3) 0.0579(17) 0.723(2) 0.052(7) 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
O1 C1 1.3665(17) . ?
O1 H1O 0.86(3) . ?
O1W H1W 0.76(2) . ?
O1W H2W 0.83(3) . ?
N1 C2 1.4312(17) . ?
N1 C4 1.4621(17) . ?
N1 C10 1.4750(17) . ?
N3 C11 1.3441(18) . ?
N3 C15 1.3470(19) . ?
N3 H1N 0.89(2) . ?
N2 C9 1.3441(19) . ?
N2 C5 1.3450(18) . ?
N2 H2N 0.90(2) . ?
C6 C5 1.381(2) . ?
C6 C7 1.387(2) . ?
C6 H6 0.9300 . ?
C1 C3 1.3905(19) . ?
C1 C2 1.3995(19) . ?
C4 C5 1.5032(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 C2 1.3974(19) 3_556 ?
C3 H3 0.9300 . ?
C10 C11 1.5065(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O2W H3W 0.89(3) . ?
O2W H4W 0.90(3) . ?
C2 C3 1.3973(19) 3_556 ?
C9 C8 1.371(2) . ?
C9 H9 0.9300 . ?
C15 C14 1.375(2) . ?
C15 H15 0.9300 . ?
C13 C12 1.388(2) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9300 . ?
C11 C12 1.383(2) . ?
C8 C7 1.392(2) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?

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
C1 O1 H1O 107.7(16) . . ?
H1W O1W H2W 105(2) . . ?
C2 N1 C4 115.41(11) . . ?
C2 N1 C10 114.63(10) . . ?
C4 N1 C10 110.10(11) . . ?
C11 N3 C15 123.52(13) . . ?
C11 N3 H1N 120.7(13) . . ?
C15 N3 H1N 115.8(13) . . ?
C9 N2 C5 123.05(13) . . ?
C9 N2 H2N 116.5(12) . . ?
C5 N2 H2N 120.4(12) . . ?
C5 C6 C7 119.83(14) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
O1 C1 C3 121.60(13) . . ?
O1 C1 C2 118.46(12) . . ?
C3 C1 C2 119.93(13) . . ?
N1 C4 C5 113.39(11) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C1 C3 C2 121.95(13) . 3_556 ?
C1 C3 H3 119.0 . . ?
C2 C3 H3 119.0 3_556 . ?
N1 C10 C11 111.30(11) . . ?
N1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
H3W O2W H4W 100(2) . . ?
C3 C2 C1 118.12(12) 3_556 . ?
C3 C2 N1 122.65(12) 3_556 . ?
C1 C2 N1 119.19(12) . . ?
N2 C5 C6 118.37(13) . . ?
N2 C5 C4 118.37(13) . . ?
C6 C5 C4 123.09(13) . . ?
N2 C9 C8 120.22(14) . . ?
N2 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N3 C15 C14 119.81(13) . . ?
N3 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C12 C13 C14 120.22(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N3 C11 C12 118.24(13) . . ?
N3 C11 C10 117.67(12) . . ?
C12 C11 C10 124.02(12) . . ?
C9 C8 C7 118.45(14) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C6 C7 C8 119.90(14) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C15 C14 C13 118.43(14) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C11 C12 C13 119.74(13) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?

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
C2 N1 C4 C5 65.01(15) . . . . ?
C10 N1 C4 C5 -163.29(11) . . . . ?
O1 C1 C3 C2 -178.37(12) . . . 3_556 ?
C2 C1 C3 C2 0.2(2) . . . 3_556 ?
C2 N1 C10 C11 -147.30(12) . . . . ?
C4 N1 C10 C11 80.59(14) . . . . ?
O1 C1 C2 C3 178.42(11) . . . 3_556 ?
C3 C1 C2 C3 -0.2(2) . . . 3_556 ?
O1 C1 C2 N1 -4.08(18) . . . . ?
C3 C1 C2 N1 177.32(12) . . . . ?
C4 N1 C2 C3 12.02(18) . . . 3_556 ?
C10 N1 C2 C3 -117.51(14) . . . 3_556 ?
C4 N1 C2 C1 -165.37(12) . . . . ?
C10 N1 C2 C1 65.11(16) . . . . ?
C9 N2 C5 C6 -3.7(2) . . . . ?
C9 N2 C5 C4 171.72(12) . . . . ?
C7 C6 C5 N2 3.7(2) . . . . ?
C7 C6 C5 C4 -171.54(13) . . . . ?
N1 C4 C5 N2 41.85(16) . . . . ?
N1 C4 C5 C6 -142.91(13) . . . . ?
C5 N2 C9 C8 0.3(2) . . . . ?
C11 N3 C15 C14 -1.4(2) . . . . ?
C15 N3 C11 C12 0.2(2) . . . . ?
C15 N3 C11 C10 177.32(13) . . . . ?
N1 C10 C11 N3 33.26(17) . . . . ?
N1 C10 C11 C12 -149.77(13) . . . . ?
N2 C9 C8 C7 3.1(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C9 C8 C7 C6 -3.0(2) . . . . ?
N3 C15 C14 C13 1.4(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
N3 C11 C12 C13 0.9(2) . . . . ?
C10 C11 C12 C13 -176.02(13) . . . . ?
C14 C13 C12 C11 -0.8(2) . . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.053

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1521664'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl4 N6 O3 Zn'
_chemical_formula_weight         729.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.7621(6)
_cell_length_b                   11.2928(5)
_cell_length_c                   23.8251(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.600(4)
_cell_angle_gamma                90
_cell_volume                     3163.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6456
_cell_measurement_theta_min      4.1580
_cell_measurement_theta_max      74.0850

_exptl_crystal_description       
;
'Fri Jul 31 06:23:19 2015'
;
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    4.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Fri Jul 31 06:23:19 2015'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            12297
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.712
_diffrn_reflns_theta_max         74.351
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6224
_reflns_number_gt                5555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'Fri Jul 31 06:23:19 2015'
;
_computing_cell_refinement       
;
'Fri Jul 31 06:23:19 2015'
;
_computing_data_reduction        
;
'Fri Jul 31 06:23:19 2015'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1294P)²+0.2521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6224
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05225(3) 0.21515(3) 0.20554(2) 0.01785(15) Uani 1 1 d . . . . .
Cl1 Cl -0.08827(5) 0.07983(5) 0.21403(2) 0.02002(17) Uani 1 1 d . . . . .
Cl2 Cl 0.03805(5) 0.29969(5) 0.11788(2) 0.02198(17) Uani 1 1 d . . . . .
Cl4 Cl 0.22181(5) 0.11948(6) 0.21935(3) 0.02616(18) Uani 1 1 d . . . . .
Cl3 Cl 0.04127(6) 0.36100(5) 0.26992(2) 0.02398(18) Uani 1 1 d . . . . .
O1 O 0.05184(17) 0.29225(17) 0.45511(8) 0.0241(4) Uani 1 1 d . . . . .
N3 N 0.30973(19) 0.2748(2) 0.46877(9) 0.0205(4) Uani 1 1 d . . . . .
O1A O 0.81948(17) 0.12303(17) 0.46496(7) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.36347(18) 0.4864(2) 0.52203(8) 0.0184(4) Uani 1 1 d . . . . .
N1A N 0.96157(18) 0.03300(19) 0.38372(7) 0.0175(4) Uani 1 1 d . . . . .
N3A N 0.7408(2) 0.0434(2) 0.33852(8) 0.0197(4) Uani 1 1 d . . . . .
N2A N 0.8452(2) -0.1750(2) 0.36051(9) 0.0218(5) Uani 1 1 d . . . . .
C10A C 0.9202(2) 0.1458(2) 0.36160(9) 0.0194(5) Uani 1 1 d . . . . .
H9A H 0.9706 0.1716 0.3325 0.023 Uiso 1 1 calc R U . . .
H9B H 0.9246 0.2041 0.3915 0.023 Uiso 1 1 calc R U . . .
N1 N 0.19879(17) 0.4835(2) 0.43630(8) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.2143(2) 0.3912(2) 0.39415(10) 0.0205(5) Uani 1 1 d . . . . .
H11A H 0.2635 0.4217 0.3655 0.025 Uiso 1 1 calc R U . . .
H11B H 0.1410 0.3741 0.3762 0.025 Uiso 1 1 calc R U . . .
C11A C 0.8011(2) 0.1440(2) 0.33781(9) 0.0181(5) Uani 1 1 d . . . . .
C5A C 0.9574(2) -0.1728(2) 0.35127(9) 0.0198(5) Uani 1 1 d . . . . .
C9A C 0.7943(3) -0.2799(3) 0.36626(12) 0.0264(6) Uani 1 1 d . . . . .
H14 H 0.7167 -0.2814 0.3729 0.032 Uiso 1 1 calc R U . . .
C12A C 0.7506(2) 0.2449(2) 0.31427(10) 0.0220(5) Uani 1 1 d . . . . .
H15 H 0.7906 0.3159 0.3133 0.026 Uiso 1 1 calc R U . . .
C13A C 0.6403(2) 0.2383(3) 0.29233(10) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.6061 0.3051 0.2765 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2641(2) 0.2776(2) 0.41654(10) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.2813(2) 0.5797(2) 0.43835(9) 0.0189(5) Uani 1 1 d . . . . .
H18A H 0.2426 0.6538 0.4301 0.023 Uiso 1 1 calc R U . . .
H18B H 0.3370 0.5670 0.4097 0.023 Uiso 1 1 calc R U . . .
C15A C 0.6340(2) 0.0347(3) 0.31708(10) 0.0234(5) Uani 1 1 d . . . . .
H19 H 0.5961 -0.0375 0.3179 0.028 Uiso 1 1 calc R U . . .
C8A C 0.8521(3) -0.3866(3) 0.36274(12) 0.0301(6) Uani 1 1 d . . . . .
H20 H 0.8144 -0.4582 0.3672 0.036 Uiso 1 1 calc R U . . .
C14A C 0.5807(2) 0.1324(3) 0.29398(10) 0.0255(6) Uani 1 1 d . . . . .
H21 H 0.5064 0.1275 0.2798 0.031 Uiso 1 1 calc R U . . .
C3A C 0.9368(2) 0.0641(2) 0.54034(9) 0.0183(5) Uani 1 1 d . . . . .
H22 H 0.8998 0.1122 0.5657 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4299(2) 0.7007(2) 0.56965(10) 0.0214(5) Uani 1 1 d . . . . .
H23 H 0.4515 0.7727 0.5856 0.026 Uiso 1 1 calc R U . . .
C1 C 0.0246(2) 0.3902(2) 0.47310(10) 0.0176(5) Uani 1 1 d . . . . .
C9 C 0.4191(2) 0.4904(2) 0.57233(9) 0.0194(5) Uani 1 1 d . . . . .
H25 H 0.4352 0.4195 0.5908 0.023 Uiso 1 1 calc R U . . .
C1A C 0.9078(2) 0.0751(2) 0.48117(9) 0.0169(5) Uani 1 1 d . . . . .
C4A C 1.0086(2) -0.0515(2) 0.34368(9) 0.0203(5) Uani 1 1 d . . . . .
H27A H 1.0905 -0.0559 0.3494 0.024 Uiso 1 1 calc R U . . .
H27B H 0.9929 -0.0241 0.3057 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0802(2) 0.4053(2) 0.50240(10) 0.0184(5) Uani 1 1 d . . . . .
H28 H -0.1336 0.3446 0.5011 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3111(3) 0.0725(3) 0.40648(13) 0.0292(6) Uani 1 1 d . . . . .
H29 H 0.3129 0.0039 0.3850 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3422(2) 0.5889(2) 0.49523(9) 0.0167(5) Uani 1 1 d . . . . .
C7A C 0.9668(3) -0.3841(3) 0.35255(11) 0.0289(6) Uani 1 1 d . . . . .
H31 H 1.0075 -0.4543 0.3493 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2659(2) 0.1754(3) 0.38389(11) 0.0253(5) Uani 1 1 d . . . . .
H32 H 0.2369 0.1764 0.3472 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3542(3) 0.0718(3) 0.46173(13) 0.0302(6) Uani 1 1 d . . . . .
H33 H 0.3832 0.0026 0.4776 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4533(2) 0.5951(2) 0.59771(10) 0.0215(5) Uani 1 1 d . . . . .
H34 H 0.4908 0.5950 0.6326 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1038(2) 0.4946(2) 0.46814(9) 0.0158(5) Uani 1 1 d . . . . .
C15 C 0.3529(2) 0.1749(3) 0.49205(12) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.3819 0.1760 0.5288 0.031 Uiso 1 1 calc R U . . .
C2A C 0.9836(2) 0.0140(2) 0.43983(9) 0.0164(5) Uani 1 1 d . . . . .
C6A C 1.0212(3) -0.2755(3) 0.34711(10) 0.0251(6) Uani 1 1 d . . . . .
H38 H 1.0988 -0.2718 0.3408 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3739(2) 0.6975(2) 0.51736(10) 0.0204(5) Uani 1 1 d . . . . .
H39 H 0.3582 0.7671 0.4977 0.024 Uiso 1 1 calc R U . . .
O1W O 0.3733(2) 0.3439(2) 0.27626(9) 0.0319(5) Uani 1 1 d . . . . .
H2N H 0.771(3) -0.017(4) 0.3495(15) 0.024(8) Uiso 1 1 d . . . . .
H1N H 0.316(4) 0.349(5) 0.4839(19) 0.042(11) Uiso 1 1 d . . . . .
H1W H 0.328(4) 0.300(4) 0.2670(19) 0.037(12) Uiso 1 1 d . . . . .
H2W H 0.346(5) 0.415(6) 0.273(2) 0.062(16) 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
Zn1 Cl3 2.2570(6) . ?
Zn1 Cl1 2.2642(7) . ?
Zn1 Cl4 2.2840(7) . ?
Zn1 Cl2 2.2981(6) . ?
O1 C1 1.231(3) . ?
N3 C11 1.342(3) . ?
N3 C15 1.350(4) . ?
N3 H1N 0.91(5) . ?
O1A C1A 1.225(3) . ?
N2 C5 1.343(3) . ?
N2 C9 1.350(3) . ?
N1A C2A 1.372(3) . ?
N1A C10A 1.457(3) . ?
N1A C4A 1.468(3) . ?
N3A C11A 1.339(4) . ?
N3A C15A 1.347(4) . ?
N3A H2N 0.81(4) . ?
N2A C9A 1.336(4) . ?
N2A C5A 1.344(4) . ?
C10A C11A 1.497(4) . ?
C10A H9A 0.9700 . ?
C10A H9B 0.9700 . ?
N1 C2 1.374(3) . ?
N1 C4 1.457(3) . ?
N1 C10 1.462(3) . ?
C10 C11 1.503(4) . ?
C10 H11A 0.9700 . ?
C10 H11B 0.9700 . ?
C11A C12A 1.395(4) . ?
C5A C6A 1.386(4) . ?
C5A C4A 1.510(4) . ?
C9A C8A 1.388(4) . ?
C9A H14 0.9300 . ?
C12A C13A 1.388(4) . ?
C12A H15 0.9300 . ?
C13A C14A 1.387(4) . ?
C13A H16 0.9300 . ?
C11 C12 1.393(4) . ?
C4 C5 1.518(3) . ?
C4 H18A 0.9700 . ?
C4 H18B 0.9700 . ?
C15A C14A 1.376(4) . ?
C15A H19 0.9300 . ?
C8A C7A 1.378(5) . ?
C8A H20 0.9300 . ?
C14A H21 0.9300 . ?
C3A C2A 1.361(4) 3_756 ?
C3A C1A 1.446(3) . ?
C3A H22 0.9300 . ?
C7 C8 1.390(4) . ?
C7 C6 1.393(4) . ?
C7 H23 0.9300 . ?
C1 C3 1.444(4) . ?
C1 C2 1.510(3) . ?
C9 C8 1.383(4) . ?
C9 H25 0.9300 . ?
C1A C2A 1.513(3) . ?
C4A H27A 0.9700 . ?
C4A H27B 0.9700 . ?
C3 C2 1.363(3) 3_566 ?
C3 H28 0.9300 . ?
C13 C12 1.380(4) . ?
C13 C14 1.397(4) . ?
C13 H29 0.9300 . ?
C5 C6 1.382(4) . ?
C7A C6A 1.391(5) . ?
C7A H31 0.9300 . ?
C12 H32 0.9300 . ?
C14 C15 1.370(4) . ?
C14 H33 0.9300 . ?
C8 H34 0.9300 . ?
C2 C3 1.363(3) 3_566 ?
C15 H36 0.9300 . ?
C2A C3A 1.361(4) 3_756 ?
C6A H38 0.9300 . ?
C6 H39 0.9300 . ?
O1W H1W 0.75(5) . ?
O1W H2W 0.86(7) . ?

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
Cl3 Zn1 Cl1 112.09(3) . . ?
Cl3 Zn1 Cl4 108.27(3) . . ?
Cl1 Zn1 Cl4 107.73(3) . . ?
Cl3 Zn1 Cl2 108.08(2) . . ?
Cl1 Zn1 Cl2 109.08(2) . . ?
Cl4 Zn1 Cl2 111.62(3) . . ?
C11 N3 C15 122.5(2) . . ?
C11 N3 H1N 112(3) . . ?
C15 N3 H1N 125(3) . . ?
C5 N2 C9 118.2(2) . . ?
C2A N1A C10A 122.8(2) . . ?
C2A N1A C4A 117.8(2) . . ?
C10A N1A C4A 117.46(18) . . ?
C11A N3A C15A 123.1(2) . . ?
C11A N3A H2N 120(3) . . ?
C15A N3A H2N 117(3) . . ?
C9A N2A C5A 118.6(2) . . ?
N1A C10A C11A 115.1(2) . . ?
N1A C10A H9A 108.5 . . ?
C11A C10A H9A 108.5 . . ?
N1A C10A H9B 108.5 . . ?
C11A C10A H9B 108.5 . . ?
H9A C10A H9B 107.5 . . ?
C2 N1 C4 117.7(2) . . ?
C2 N1 C10 124.3(2) . . ?
C4 N1 C10 117.3(2) . . ?
N1 C10 C11 114.8(2) . . ?
N1 C10 H11A 108.6 . . ?
C11 C10 H11A 108.6 . . ?
N1 C10 H11B 108.6 . . ?
C11 C10 H11B 108.6 . . ?
H11A C10 H11B 107.5 . . ?
N3A C11A C12A 118.6(2) . . ?
N3A C11A C10A 119.8(2) . . ?
C12A C11A C10A 121.6(2) . . ?
N2A C5A C6A 122.2(3) . . ?
N2A C5A C4A 115.7(2) . . ?
C6A C5A C4A 122.1(2) . . ?
N2A C9A C8A 122.8(3) . . ?
N2A C9A H14 118.6 . . ?
C8A C9A H14 118.6 . . ?
C13A C12A C11A 119.3(3) . . ?
C13A C12A H15 120.3 . . ?
C11A C12A H15 120.3 . . ?
C14A C13A C12A 120.2(3) . . ?
C14A C13A H16 119.9 . . ?
C12A C13A H16 119.9 . . ?
N3 C11 C12 119.1(2) . . ?
N3 C11 C10 119.4(2) . . ?
C12 C11 C10 121.5(2) . . ?
N1 C4 C5 112.24(19) . . ?
N1 C4 H18A 109.2 . . ?
C5 C4 H18A 109.2 . . ?
N1 C4 H18B 109.2 . . ?
C5 C4 H18B 109.2 . . ?
H18A C4 H18B 107.9 . . ?
N3A C15A C14A 120.2(3) . . ?
N3A C15A H19 119.9 . . ?
C14A C15A H19 119.9 . . ?
C7A C8A C9A 118.5(3) . . ?
C7A C8A H20 120.8 . . ?
C9A C8A H20 120.8 . . ?
C15A C14A C13A 118.6(3) . . ?
C15A C14A H21 120.7 . . ?
C13A C14A H21 120.7 . . ?
C2A C3A C1A 122.3(2) 3_756 . ?
C2A C3A H22 118.8 3_756 . ?
C1A C3A H22 118.8 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H23 120.3 . . ?
C6 C7 H23 120.3 . . ?
O1 C1 C3 120.6(2) . . ?
O1 C1 C2 120.5(2) . . ?
C3 C1 C2 118.8(2) . . ?
N2 C9 C8 123.0(2) . . ?
N2 C9 H25 118.5 . . ?
C8 C9 H25 118.5 . . ?
O1A C1A C3A 121.3(2) . . ?
O1A C1A C2A 120.4(2) . . ?
C3A C1A C2A 117.9(2) . . ?
N1A C4A C5A 110.6(2) . . ?
N1A C4A H27A 109.5 . . ?
C5A C4A H27A 109.5 . . ?
N1A C4A H27B 109.5 . . ?
C5A C4A H27B 109.5 . . ?
H27A C4A H27B 108.1 . . ?
C2 C3 C1 122.4(2) 3_566 . ?
C2 C3 H28 118.8 3_566 . ?
C1 C3 H28 118.8 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H29 120.1 . . ?
C14 C13 H29 120.1 . . ?
N2 C5 C6 122.6(2) . . ?
N2 C5 C4 116.2(2) . . ?
C6 C5 C4 121.1(2) . . ?
C8A C7A C6A 119.4(3) . . ?
C8A C7A H31 120.3 . . ?
C6A C7A H31 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H32 120.3 . . ?
C11 C12 H32 120.3 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H33 120.6 . . ?
C13 C14 H33 120.6 . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 H34 120.9 . . ?
C7 C8 H34 120.9 . . ?
C3 C2 N1 122.8(2) 3_566 . ?
C3 C2 C1 118.2(2) 3_566 . ?
N1 C2 C1 119.0(2) . . ?
N3 C15 C14 120.2(3) . . ?
N3 C15 H36 119.9 . . ?
C14 C15 H36 119.9 . . ?
C3A C2A N1A 123.3(2) 3_756 . ?
C3A C2A C1A 118.8(2) 3_756 . ?
N1A C2A C1A 117.7(2) . . ?
C5A C6A C7A 118.6(3) . . ?
C5A C6A H38 120.7 . . ?
C7A C6A H38 120.7 . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 H39 120.7 . . ?
C7 C6 H39 120.7 . . ?
H1W O1W H2W 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
C2A N1A C10A C11A -112.1(2) . . . . ?
C4A N1A C10A C11A 84.0(3) . . . . ?
C2 N1 C10 C11 -87.0(3) . . . . ?
C4 N1 C10 C11 102.9(3) . . . . ?
C15A N3A C11A C12A 0.7(3) . . . . ?
C15A N3A C11A C10A -178.9(2) . . . . ?
N1A C10A C11A N3A 0.6(3) . . . . ?
N1A C10A C11A C12A -178.9(2) . . . . ?
C9A N2A C5A C6A 0.5(3) . . . . ?
C9A N2A C5A C4A 178.4(2) . . . . ?
C5A N2A C9A C8A -0.4(4) . . . . ?
N3A C11A C12A C13A -0.1(3) . . . . ?
C10A C11A C12A C13A 179.4(2) . . . . ?
C11A C12A C13A C14A 0.2(4) . . . . ?
C15 N3 C11 C12 -3.2(4) . . . . ?
C15 N3 C11 C10 178.1(2) . . . . ?
N1 C10 C11 N3 -12.4(3) . . . . ?
N1 C10 C11 C12 168.8(2) . . . . ?
C2 N1 C4 C5 68.2(3) . . . . ?
C10 N1 C4 C5 -121.0(2) . . . . ?
C11A N3A C15A C14A -1.3(4) . . . . ?
N2A C9A C8A C7A -0.4(4) . . . . ?
N3A C15A C14A C13A 1.3(4) . . . . ?
C12A C13A C14A C15A -0.8(4) . . . . ?
C5 N2 C9 C8 1.1(4) . . . . ?
C2A C3A C1A O1A 162.2(3) 3_756 . . . ?
C2A C3A C1A C2A -11.4(4) 3_756 . . . ?
C2A N1A C4A C5A 64.3(3) . . . . ?
C10A N1A C4A C5A -130.9(2) . . . . ?
N2A C5A C4A N1A 40.9(3) . . . . ?
C6A C5A C4A N1A -141.1(2) . . . . ?
O1 C1 C3 C2 167.6(2) . . . 3_566 ?
C2 C1 C3 C2 -8.6(4) . . . 3_566 ?
C9 N2 C5 C6 -0.7(4) . . . . ?
C9 N2 C5 C4 178.9(2) . . . . ?
N1 C4 C5 N2 35.1(3) . . . . ?
N1 C4 C5 C6 -145.3(2) . . . . ?
C9A C8A C7A C6A 1.1(4) . . . . ?
C14 C13 C12 C11 0.2(4) . . . . ?
N3 C11 C12 C13 2.1(4) . . . . ?
C10 C11 C12 C13 -179.1(3) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
N2 C9 C8 C7 -0.7(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C4 N1 C2 C3 5.2(3) . . . 3_566 ?
C10 N1 C2 C3 -164.9(2) . . . 3_566 ?
C4 N1 C2 C1 -171.92(19) . . . . ?
C10 N1 C2 C1 18.0(3) . . . . ?
O1 C1 C2 C3 -167.9(2) . . . 3_566 ?
C3 C1 C2 C3 8.2(4) . . . 3_566 ?
O1 C1 C2 N1 9.3(3) . . . . ?
C3 C1 C2 N1 -174.5(2) . . . . ?
C11 N3 C15 C14 1.8(4) . . . . ?
C13 C14 C15 N3 0.6(4) . . . . ?
C10A N1A C2A C3A -150.9(3) . . . 3_756 ?
C4A N1A C2A C3A 12.9(4) . . . 3_756 ?
C10A N1A C2A C1A 34.8(3) . . . . ?
C4A N1A C2A C1A -161.4(2) . . . . ?
O1A C1A C2A C3A -162.6(2) . . . 3_756 ?
C3A C1A C2A C3A 11.0(4) . . . 3_756 ?
O1A C1A C2A N1A 11.9(4) . . . . ?
C3A C1A C2A N1A -174.5(2) . . . . ?
N2A C5A C6A C7A 0.2(4) . . . . ?
C4A C5A C6A C7A -177.6(2) . . . . ?
C8A C7A C6A C5A -1.0(4) . . . . ?
N2 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C8 C7 C6 C5 0.7(4) . . . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.168

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1521666'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H80 Cl4 N12 O18 Zn4'
_chemical_formula_weight         1660.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3736(4)
_cell_length_b                   15.0452(5)
_cell_length_c                   26.4220(11)
_cell_angle_alpha                99.029(3)
_cell_angle_beta                 96.378(4)
_cell_angle_gamma                108.010(4)
_cell_volume                     3448.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      3.7910
_cell_measurement_theta_max      29.1140

_exptl_crystal_description       
;
'Sun Oct 11 10:18:51 2015'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    1.607
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Sun Oct 11 10:18:51 2015'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            38552
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         29.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16591
_reflns_number_gt                12523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+25.0857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16591
_refine_ls_number_parameters     884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1' Zn 0.67996(7) 0.61515(4) 0.13667(2) 0.01325(14) Uani 1 1 d . . . . .
Zn1B Zn 0.32628(7) 0.11818(4) 0.11440(2) 0.01301(14) Uani 1 1 d . . . . .
Zn1A Zn 0.66588(7) 0.35139(4) 0.39723(2) 0.01294(14) Uani 1 1 d . . . . .
Zn1 Zn 0.28864(7) 0.84773(4) 0.34955(2) 0.01318(14) Uani 1 1 d . . . . .
Cl1B Cl 0.29155(16) 0.11085(10) 0.19915(5) 0.0193(3) Uani 1 1 d . . . . .
Cl1A Cl 0.69110(16) 0.33487(10) 0.31019(5) 0.0207(3) Uani 1 1 d . . . . .
Cl1' Cl 0.69945(17) 0.61385(10) 0.04971(5) 0.0212(3) Uani 1 1 d . . . . .
Cl1 Cl 0.19119(16) 0.81384(10) 0.42328(5) 0.0200(3) Uani 1 1 d . . . . .
N1A N 0.6494(5) 0.3629(3) 0.48194(16) 0.0107(8) Uani 1 1 d . . . . .
O1 O 0.4015(4) 0.7571(3) 0.34004(14) 0.0135(7) Uani 1 1 d . . . . .
O1' O 0.6050(4) 0.7225(3) 0.15142(14) 0.0152(8) Uani 1 1 d . . . . .
N1B N 0.3572(5) 0.1347(3) 0.03206(16) 0.0111(8) Uani 1 1 d . . . . .
O1B O 0.4116(4) 0.0158(3) 0.09685(14) 0.0147(8) Uani 1 1 d . . . . .
O1A O 0.5795(4) 0.4548(3) 0.40379(14) 0.0153(8) Uani 1 1 d . . . . .
N1' N 0.6666(5) 0.6140(3) 0.22070(17) 0.0105(8) Uani 1 1 d . . . . .
N3' N 0.8981(5) 0.6163(3) 0.16467(18) 0.0139(9) Uani 1 1 d . . . . .
N1 N 0.3657(5) 0.8803(3) 0.27444(17) 0.0113(9) Uani 1 1 d . . . . .
C1A C 0.5393(6) 0.4757(4) 0.4505(2) 0.0130(10) Uani 1 1 d . . . . .
N3B N 0.5214(5) 0.2385(3) 0.12746(17) 0.0150(9) Uani 1 1 d . . . . .
N2' N 0.4903(6) 0.4942(3) 0.13222(19) 0.0186(10) Uani 1 1 d . . . . .
N3A N 0.8822(5) 0.3542(3) 0.42948(17) 0.0136(9) Uani 1 1 d . . . . .
C1 C 0.4577(6) 0.7522(4) 0.2952(2) 0.0126(10) Uani 1 1 d . . . . .
C15' C 0.9986(7) 0.6039(4) 0.1343(2) 0.0192(12) Uani 1 1 d . . . . .
H21 H 0.9761 0.6017 0.0988 0.023 Uiso 1 1 calc R U . . .
C11' C 0.9310(6) 0.6221(4) 0.2158(2) 0.0149(11) Uani 1 1 d . . . . .
N2B N 0.1110(5) 0.1176(3) 0.08250(18) 0.0173(10) Uani 1 1 d . . . . .
C3A C 0.4672(6) 0.5440(4) 0.4602(2) 0.0123(10) Uani 1 1 d . . . . .
H26 H 0.4436 0.5737 0.4337 0.015 Uiso 1 1 calc R U . . .
N2A N 0.4738(5) 0.2329(3) 0.39453(17) 0.0131(9) Uani 1 1 d . . . . .
C1' C 0.5603(6) 0.7335(4) 0.19810(19) 0.0124(10) Uani 1 1 d . . . . .
N3 N 0.0983(5) 0.8667(3) 0.30947(17) 0.0127(9) Uani 1 1 d . . . . .
C2B C 0.4331(6) 0.0675(4) 0.0152(2) 0.0114(10) Uani 1 1 d . . . . .
C3B C 0.4758(6) 0.0583(4) -0.0335(2) 0.0131(10) Uani 1 1 d . . . . .
H32 H 0.4586 0.0976 -0.0556 0.016 Uiso 1 1 calc R U . . .
C2A C 0.5695(6) 0.4320(3) 0.4917(2) 0.0115(10) Uani 1 1 d . . . . .
C9B C 0.0013(7) 0.1205(4) 0.1114(2) 0.0191(12) Uani 1 1 d . . . . .
H34 H 0.0151 0.1122 0.1455 0.023 Uiso 1 1 calc R U . . .
N2 N 0.4781(5) 0.9688(3) 0.37798(17) 0.0167(10) Uani 1 1 d . . . . .
C3' C 0.5331(6) 0.6878(4) 0.2818(2) 0.0135(10) Uani 1 1 d . . . . .
H36 H 0.5502 0.6503 0.3051 0.016 Uiso 1 1 calc R U . . .
C1B C 0.4560(6) 0.0089(4) 0.04970(19) 0.0131(10) Uani 1 1 d . . . . .
C9A C 0.3704(6) 0.1862(4) 0.3516(2) 0.0181(11) Uani 1 1 d . . . . .
H38 H 0.3928 0.1994 0.3196 0.022 Uiso 1 1 calc R U . . .
C11B C 0.5684(7) 0.2708(4) 0.0851(2) 0.0168(11) Uani 1 1 d . . . . .
C13A C 1.1475(6) 0.3349(4) 0.4765(2) 0.0186(11) Uani 1 1 d . . . . .
H40 H 1.2361 0.3278 0.4922 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4434(6) 0.8117(3) 0.2602(2) 0.0109(10) Uani 1 1 d . . . . .
C10B C 0.4522(7) 0.2351(4) 0.0358(2) 0.0162(11) Uani 1 1 d . . . . .
H43A H 0.3878 0.2746 0.0353 0.019 Uiso 1 1 calc R U . . .
H43B H 0.5040 0.2400 0.0060 0.019 Uiso 1 1 calc R U . . .
C10A C 0.8038(6) 0.3959(4) 0.5122(2) 0.0111(10) Uani 1 1 d . . . . .
H45A H 0.8017 0.3704 0.5437 0.013 Uiso 1 1 calc R U . . .
H45B H 0.8398 0.4650 0.5221 0.013 Uiso 1 1 calc R U . . .
C5B C 0.0906(6) 0.1276(4) 0.0330(2) 0.0156(11) Uani 1 1 d . . . . .
C12 C -0.0014(6) 0.9175(4) 0.2364(2) 0.0176(11) Uani 1 1 d . . . . .
H47 H 0.0074 0.9324 0.2038 0.021 Uiso 1 1 calc R U . . .
C12A C 1.0418(6) 0.3528(4) 0.5061(2) 0.0167(11) Uani 1 1 d . . . . .
H48 H 1.0578 0.3567 0.5419 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4914(6) 0.8015(4) 0.2124(2) 0.0131(10) Uani 1 1 d . . . . .
H49 H 0.4775 0.8404 0.1896 0.016 Uiso 1 1 calc R U . . .
C5 C 0.5555(6) 1.0087(4) 0.3427(2) 0.0145(11) Uani 1 1 d . . . . .
C15B C 0.6187(7) 0.2704(4) 0.1732(2) 0.0198(12) Uani 1 1 d . . . . .
H51 H 0.5862 0.2482 0.2023 0.024 Uiso 1 1 calc R U . . .
C2' C 0.5833(6) 0.6784(4) 0.2345(2) 0.0118(10) Uani 1 1 d . . . . .
C5' C 0.4617(7) 0.4684(4) 0.1777(2) 0.0176(11) Uani 1 1 d . . . . .
C11A C 0.9117(6) 0.3646(4) 0.4814(2) 0.0128(10) Uani 1 1 d . . . . .
C9' C 0.3830(7) 0.4553(4) 0.0893(2) 0.0222(13) Uani 1 1 d . . . . .
H56 H 0.4035 0.4735 0.0581 0.027 Uiso 1 1 calc R U . . .
C10' C 0.8243(6) 0.6492(4) 0.2490(2) 0.0183(12) Uani 1 1 d . . . . .
H57A H 0.8282 0.6228 0.2801 0.022 Uiso 1 1 calc R U . . .
H57B H 0.8571 0.7182 0.2596 0.022 Uiso 1 1 calc R U . . .
C4A C 0.5634(6) 0.2658(3) 0.4880(2) 0.0123(10) Uani 1 1 d . . . . .
H58A H 0.5171 0.2699 0.5189 0.015 Uiso 1 1 calc R U . . .
H58B H 0.6327 0.2302 0.4923 0.015 Uiso 1 1 calc R U . . .
C7B C -0.1483(7) 0.1494(4) 0.0413(2) 0.0211(12) Uani 1 1 d . . . . .
H59 H -0.2348 0.1612 0.0274 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1072(6) 0.8867(4) 0.2617(2) 0.0153(11) Uani 1 1 d . . . . .
C6B C -0.0372(7) 0.1456(4) 0.0117(2) 0.0209(12) Uani 1 1 d . . . . .
H61 H -0.0479 0.1550 -0.0223 0.025 Uiso 1 1 calc R U . . .
C14B C 0.7637(7) 0.3340(4) 0.1788(2) 0.0227(13) Uani 1 1 d . . . . .
H62 H 0.8286 0.3541 0.2107 0.027 Uiso 1 1 calc R U . . .
C5A C 0.4402(6) 0.2135(4) 0.4408(2) 0.0136(10) Uani 1 1 d . . . . .
C12' C 1.0636(7) 0.6092(4) 0.2384(2) 0.0202(12) Uani 1 1 d . . . . .
H64 H 1.0825 0.6101 0.2738 0.024 Uiso 1 1 calc R U . . .
C14' C 1.1345(7) 0.5943(4) 0.1541(2) 0.0220(12) Uani 1 1 d . . . . .
H65 H 1.2040 0.5874 0.1325 0.026 Uiso 1 1 calc R U . . .
C12B C 0.7114(7) 0.3365(4) 0.0881(2) 0.0212(12) Uani 1 1 d . . . . .
H66 H 0.7406 0.3594 0.0588 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2336(6) 0.8690(4) 0.2352(2) 0.0146(11) Uani 1 1 d . . . . .
H68A H 0.1979 0.8050 0.2142 0.018 Uiso 1 1 calc R U . . .
H68B H 0.2631 0.9139 0.2125 0.018 Uiso 1 1 calc R U . . .
C8' C 0.2432(7) 0.3891(4) 0.0901(3) 0.0307(15) Uani 1 1 d . . . . .
H69 H 0.1702 0.3634 0.0601 0.037 Uiso 1 1 calc R U . . .
C6' C 0.3250(7) 0.4015(4) 0.1807(3) 0.0273(14) Uani 1 1 d . . . . .
H70 H 0.3073 0.3832 0.2121 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6907(7) 1.0564(4) 0.4446(2) 0.0237(13) Uani 1 1 d . . . . .
H71 H 0.7342 1.0719 0.4796 0.028 Uiso 1 1 calc R U . . .
C14 C -0.1334(6) 0.9018(4) 0.3083(2) 0.0186(11) Uani 1 1 d . . . . .
H72 H -0.2152 0.9048 0.3246 0.022 Uiso 1 1 calc R U . . .
C14A C 1.1189(7) 0.3280(4) 0.4237(2) 0.0204(12) Uani 1 1 d . . . . .
H73 H 1.1889 0.3174 0.4032 0.024 Uiso 1 1 calc R U . . .
C4B C 0.2075(7) 0.1136(4) 0.0001(2) 0.0192(12) Uani 1 1 d . . . . .
H74A H 0.1730 0.0481 -0.0190 0.023 Uiso 1 1 calc R U . . .
H74B H 0.2168 0.1549 -0.0249 0.023 Uiso 1 1 calc R U . . .
C8A C 0.2317(7) 0.1193(4) 0.3530(2) 0.0217(12) Uani 1 1 d . . . . .
H75 H 0.1625 0.0881 0.3226 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4707(6) 0.9799(4) 0.2872(2) 0.0157(11) Uani 1 1 d . . . . .
H76A H 0.4131 1.0223 0.2819 0.019 Uiso 1 1 calc R U . . .
H76B H 0.5439 0.9876 0.2636 0.019 Uiso 1 1 calc R U . . .
C8B C -0.1293(7) 0.1354(4) 0.0921(2) 0.0220(12) Uani 1 1 d . . . . .
H77 H -0.2037 0.1362 0.1125 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0206(6) 0.8733(4) 0.3318(2) 0.0186(11) Uani 1 1 d . . . . .
H78 H -0.0273 0.8582 0.3644 0.022 Uiso 1 1 calc R U . . .
C6A C 0.3043(7) 0.1474(4) 0.4453(2) 0.0187(11) Uani 1 1 d . . . . .
H79 H 0.2843 0.1349 0.4776 0.022 Uiso 1 1 calc R U . . .
C13' C 1.1654(7) 0.5951(4) 0.2068(2) 0.0211(12) Uani 1 1 d . . . . .
H80 H 1.2543 0.5861 0.2208 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7014(7) 1.0732(4) 0.3561(2) 0.0199(12) Uani 1 1 d . . . . .
H81 H 0.7528 1.1001 0.3312 0.024 Uiso 1 1 calc R U . . .
C15A C 0.9851(6) 0.3370(4) 0.4012(2) 0.0190(12) Uani 1 1 d . . . . .
H82 H 0.9655 0.3310 0.3653 0.023 Uiso 1 1 calc R U . . .
C7A C 0.1982(7) 0.0997(4) 0.4005(3) 0.0247(13) Uani 1 1 d . . . . .
H84 H 0.1058 0.0552 0.4026 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5460(7) 0.9925(4) 0.4282(2) 0.0206(12) Uani 1 1 d . . . . .
H85 H 0.4929 0.9646 0.4525 0.025 Uiso 1 1 calc R U . . .
C4' C 0.5880(7) 0.5141(4) 0.2238(2) 0.0168(11) Uani 1 1 d . . . . .
H86A H 0.5462 0.5122 0.2558 0.020 Uiso 1 1 calc R U . . .
H86B H 0.6596 0.4794 0.2239 0.020 Uiso 1 1 calc R U . . .
C13B C 0.8103(7) 0.3676(4) 0.1348(3) 0.0238(13) Uani 1 1 d . . . . .
H87 H 0.9075 0.4107 0.1371 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7702(7) 1.0971(4) 0.4088(3) 0.0238(13) Uani 1 1 d . . . . .
H88 H 0.8687 1.1401 0.4192 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1227(6) 0.9257(4) 0.2599(2) 0.0189(12) Uani 1 1 d . . . . .
H89 H -0.1955 0.9469 0.2437 0.023 Uiso 1 1 calc R U . . .
C7' C 0.2150(8) 0.3621(4) 0.1367(3) 0.0334(16) Uani 1 1 d . . . . .
H90 H 0.1222 0.3176 0.1383 0.040 Uiso 1 1 calc R U . . .
O1W O 0.2604(5) -0.1621(3) 0.10931(18) 0.0281(10) Uani 1 1 d . . . A 15
O2W O 0.7492(5) 0.8936(3) 0.12808(17) 0.0260(9) Uani 1 1 d . . . B 14
O11W O 0.3678(5) 0.7007(3) 0.06812(17) 0.0283(10) Uani 1 1 d . . . C 13
O5W O 0.7316(5) 0.6229(3) 0.37699(18) 0.0298(10) Uani 1 1 d . . . D 12
O10W O 0.6514(5) 0.0321(3) 0.17615(17) 0.0278(10) Uani 1 1 d . . . E 11
O4W O 0.2514(5) 0.5788(3) 0.35561(18) 0.0302(10) Uani 1 1 d . . . F 10
O6W O 0.328(3) 0.411(3) 0.3219(6) 0.029(5) Uiso 0.43(8) 1 d . . P G 9
O9W O 0.8308(6) 0.1756(3) 0.25809(18) 0.0330(11) Uani 1 1 d . . . H 8
O3W O 0.6615(5) 0.7826(3) 0.41554(17) 0.0312(11) Uani 1 1 d . . . I 7
O12W O 0.9630(5) 0.8132(4) 0.1075(2) 0.0350(11) Uani 1 1 d . . . J 6
O13W O 0.8430(6) 0.4620(3) -0.0070(2) 0.0366(12) Uani 1 1 d . . . K 5
O14W O -0.0553(5) 0.9179(3) 0.46120(19) 0.0348(11) Uani 1 1 d . . . L 4
O7W O 0.1412(6) 0.2579(4) 0.2593(2) 0.0419(13) Uani 1 1 d . . . M 3
O8W O 0.9483(6) 0.5451(4) 0.3529(2) 0.0415(13) Uani 1 1 d . . . N 2
O1P O 0.3537(18) 0.4382(17) 0.3192(4) 0.029(4) Uiso 0.66(8) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1' O1' 1.955(4) . ?
Zn1' N3' 2.089(5) . ?
Zn1' N2' 2.090(5) . ?
Zn1' N1' 2.240(4) . ?
Zn1' Cl1' 2.3227(14) . ?
Zn1B O1B 1.961(4) . ?
Zn1B N3B 2.088(5) . ?
Zn1B N2B 2.095(5) . ?
Zn1B N1B 2.268(4) . ?
Zn1B Cl1B 2.3131(14) . ?
Zn1A O1A 1.957(4) . ?
Zn1A N2A 2.091(5) . ?
Zn1A N3A 2.096(5) . ?
Zn1A N1A 2.244(4) . ?
Zn1A Cl1A 2.3203(14) . ?
Zn1 O1 1.971(4) . ?
Zn1 N2 2.076(5) . ?
Zn1 N3 2.092(4) . ?
Zn1 N1 2.259(4) . ?
Zn1 Cl1 2.3041(15) . ?
N1A C2A 1.465(6) . ?
N1A C10A 1.468(6) . ?
N1A C4A 1.478(6) . ?
O1 C1 1.350(6) . ?
O1' C1' 1.348(6) . ?
N1B C2B 1.449(6) . ?
N1B C4B 1.469(7) . ?
N1B C10B 1.479(7) . ?
O1B C1B 1.356(6) . ?
O1A C1A 1.348(6) . ?
N1' C2' 1.451(6) . ?
N1' C10' 1.473(7) . ?
N1' C4' 1.474(7) . ?
N3' C11' 1.334(7) . ?
N3' C15' 1.341(7) . ?
N1 C2 1.463(6) . ?
N1 C10 1.472(7) . ?
N1 C4 1.478(7) . ?
C1A C3A 1.401(7) . ?
C1A C2A 1.403(7) . ?
N3B C11B 1.352(7) . ?
N3B C15B 1.352(7) . ?
N2' C9' 1.348(7) . ?
N2' C5' 1.349(7) . ?
N3A C11A 1.343(7) . ?
N3A C15A 1.344(7) . ?
C1 C3' 1.391(7) . ?
C1 C2 1.408(7) . ?
C15' C14' 1.381(8) . ?
C15' H21 0.9300 . ?
C11' C12' 1.401(8) . ?
C11' C10' 1.507(8) . ?
N2B C5B 1.339(7) . ?
N2B C9B 1.355(7) . ?
C3A C2A 1.376(7) 2_666 ?
C3A H26 0.9300 . ?
N2A C9A 1.343(7) . ?
N2A C5A 1.350(7) . ?
C1' C3 1.395(7) . ?
C1' C2' 1.404(7) . ?
N3 C15 1.340(7) . ?
N3 C11 1.349(7) . ?
C2B C3B 1.388(7) . ?
C2B C1B 1.408(7) . ?
C3B C1B 1.392(7) 2_655 ?
C3B H32 0.9300 . ?
C2A C3A 1.376(7) 2_666 ?
C9B C8B 1.370(8) . ?
C9B H34 0.9300 . ?
N2 C5 1.346(7) . ?
N2 C9 1.347(7) . ?
C3' C2' 1.386(7) . ?
C3' H36 0.9300 . ?
C1B C3B 1.392(7) 2_655 ?
C9A C8A 1.385(8) . ?
C9A H38 0.9300 . ?
C11B C12B 1.383(8) . ?
C11B C10B 1.509(8) . ?
C13A C14A 1.373(8) . ?
C13A C12A 1.392(8) . ?
C13A H40 0.9300 . ?
C2 C3 1.389(7) . ?
C10B H43A 0.9700 . ?
C10B H43B 0.9700 . ?
C10A C11A 1.504(7) . ?
C10A H45A 0.9700 . ?
C10A H45B 0.9700 . ?
C5B C6B 1.387(8) . ?
C5B C4B 1.515(8) . ?
C12 C13 1.383(8) . ?
C12 C11 1.390(7) . ?
C12 H47 0.9300 . ?
C12A C11A 1.392(7) . ?
C12A H48 0.9300 . ?
C3 H49 0.9300 . ?
C5 C6 1.379(8) . ?
C5 C4 1.517(7) . ?
C15B C14B 1.376(8) . ?
C15B H51 0.9300 . ?
C5' C6' 1.383(8) . ?
C5' C4' 1.507(8) . ?
C9' C8' 1.384(9) . ?
C9' H56 0.9300 . ?
C10' H57A 0.9700 . ?
C10' H57B 0.9700 . ?
C4A C5A 1.522(7) . ?
C4A H58A 0.9700 . ?
C4A H58B 0.9700 . ?
C7B C6B 1.379(8) . ?
C7B C8B 1.392(9) . ?
C7B H59 0.9300 . ?
C11 C10 1.511(7) . ?
C6B H61 0.9300 . ?
C14B C13B 1.398(9) . ?
C14B H62 0.9300 . ?
C5A C6A 1.383(8) . ?
C12' C13' 1.378(8) . ?
C12' H64 0.9300 . ?
C14' C13' 1.390(9) . ?
C14' H65 0.9300 . ?
C12B C13B 1.378(9) . ?
C12B H66 0.9300 . ?
C10 H68A 0.9700 . ?
C10 H68B 0.9700 . ?
C8' C7' 1.382(11) . ?
C8' H69 0.9300 . ?
C6' C7' 1.381(10) . ?
C6' H70 0.9300 . ?
C8 C7 1.372(9) . ?
C8 C9 1.373(8) . ?
C8 H71 0.9300 . ?
C14 C15 1.380(8) . ?
C14 C13 1.387(8) . ?
C14 H72 0.9300 . ?
C14A C15A 1.382(8) . ?
C14A H73 0.9300 . ?
C4B H74A 0.9700 . ?
C4B H74B 0.9700 . ?
C8A C7A 1.382(9) . ?
C8A H75 0.9300 . ?
C4 H76A 0.9700 . ?
C4 H76B 0.9700 . ?
C8B H77 0.9300 . ?
C15 H78 0.9300 . ?
C6A C7A 1.390(8) . ?
C6A H79 0.9300 . ?
C13' H80 0.9300 . ?
C6 C7 1.408(9) . ?
C6 H81 0.9300 . ?
C15A H82 0.9300 . ?
C7A H84 0.9300 . ?
C9 H85 0.9300 . ?
C4' H86A 0.9700 . ?
C4' H86B 0.9700 . ?
C13B H87 0.9300 . ?
C7 H88 0.9300 . ?
C13 H89 0.9300 . ?
C7' H90 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' Zn1' N3' 125.25(17) . . ?
O1' Zn1' N2' 104.67(17) . . ?
N3' Zn1' N2' 120.37(18) . . ?
O1' Zn1' N1' 82.13(15) . . ?
N3' Zn1' N1' 78.90(16) . . ?
N2' Zn1' N1' 77.87(17) . . ?
O1' Zn1' Cl1' 99.56(12) . . ?
N3' Zn1' Cl1' 99.49(13) . . ?
N2' Zn1' Cl1' 102.30(14) . . ?
N1' Zn1' Cl1' 178.16(11) . . ?
O1B Zn1B N3B 101.02(17) . . ?
O1B Zn1B N2B 125.77(17) . . ?
N3B Zn1B N2B 122.88(18) . . ?
O1B Zn1B N1B 81.79(15) . . ?
N3B Zn1B N1B 78.29(17) . . ?
N2B Zn1B N1B 78.20(17) . . ?
O1B Zn1B Cl1B 101.95(11) . . ?
N3B Zn1B Cl1B 100.15(13) . . ?
N2B Zn1B Cl1B 99.97(14) . . ?
N1B Zn1B Cl1B 176.19(11) . . ?
O1A Zn1A N2A 101.48(17) . . ?
O1A Zn1A N3A 128.69(17) . . ?
N2A Zn1A N3A 120.45(17) . . ?
O1A Zn1A N1A 82.75(15) . . ?
N2A Zn1A N1A 79.00(16) . . ?
N3A Zn1A N1A 78.14(16) . . ?
O1A Zn1A Cl1A 100.09(11) . . ?
N2A Zn1A Cl1A 101.06(13) . . ?
N3A Zn1A Cl1A 99.40(13) . . ?
N1A Zn1A Cl1A 177.06(12) . . ?
O1 Zn1 N2 96.26(17) . . ?
O1 Zn1 N3 136.62(16) . . ?
N2 Zn1 N3 116.98(18) . . ?
O1 Zn1 N1 82.41(14) . . ?
N2 Zn1 N1 79.57(17) . . ?
N3 Zn1 N1 77.53(16) . . ?
O1 Zn1 Cl1 100.61(11) . . ?
N2 Zn1 Cl1 103.27(14) . . ?
N3 Zn1 Cl1 98.03(13) . . ?
N1 Zn1 Cl1 175.51(12) . . ?
C2A N1A C10A 113.0(4) . . ?
C2A N1A C4A 114.1(4) . . ?
C10A N1A C4A 110.8(4) . . ?
C2A N1A Zn1A 103.7(3) . . ?
C10A N1A Zn1A 108.7(3) . . ?
C4A N1A Zn1A 106.0(3) . . ?
C1 O1 Zn1 114.4(3) . . ?
C1' O1' Zn1' 114.1(3) . . ?
C2B N1B C4B 112.9(4) . . ?
C2B N1B C10B 112.9(4) . . ?
C4B N1B C10B 110.7(4) . . ?
C2B N1B Zn1B 104.4(3) . . ?
C4B N1B Zn1B 109.2(3) . . ?
C10B N1B Zn1B 106.3(3) . . ?
C1B O1B Zn1B 114.9(3) . . ?
C1A O1A Zn1A 114.1(3) . . ?
C2' N1' C10' 112.6(4) . . ?
C2' N1' C4' 114.4(4) . . ?
C10' N1' C4' 111.7(4) . . ?
C2' N1' Zn1' 103.9(3) . . ?
C10' N1' Zn1' 106.8(3) . . ?
C4' N1' Zn1' 106.6(3) . . ?
C11' N3' C15' 119.5(5) . . ?
C11' N3' Zn1' 116.2(4) . . ?
C15' N3' Zn1' 124.1(4) . . ?
C2 N1 C10 112.9(4) . . ?
C2 N1 C4 112.4(4) . . ?
C10 N1 C4 111.1(4) . . ?
C2 N1 Zn1 103.8(3) . . ?
C10 N1 Zn1 110.1(3) . . ?
C4 N1 Zn1 106.1(3) . . ?
O1A C1A C3A 121.1(5) . . ?
O1A C1A C2A 122.0(5) . . ?
C3A C1A C2A 116.9(5) . . ?
C11B N3B C15B 118.6(5) . . ?
C11B N3B Zn1B 117.0(4) . . ?
C15B N3B Zn1B 122.6(4) . . ?
C9' N2' C5' 119.4(5) . . ?
C9' N2' Zn1' 122.8(4) . . ?
C5' N2' Zn1' 116.3(4) . . ?
C11A N3A C15A 118.9(5) . . ?
C11A N3A Zn1A 116.8(3) . . ?
C15A N3A Zn1A 124.0(4) . . ?
O1 C1 C3' 120.9(5) . . ?
O1 C1 C2 121.9(4) . . ?
C3' C1 C2 117.2(5) . . ?
N3' C15' C14' 121.9(5) . . ?
N3' C15' H21 119.0 . . ?
C14' C15' H21 119.0 . . ?
N3' C11' C12' 121.8(5) . . ?
N3' C11' C10' 117.2(5) . . ?
C12' C11' C10' 120.8(5) . . ?
C5B N2B C9B 119.3(5) . . ?
C5B N2B Zn1B 117.3(4) . . ?
C9B N2B Zn1B 122.8(4) . . ?
C2A C3A C1A 121.3(5) 2_666 . ?
C2A C3A H26 119.4 2_666 . ?
C1A C3A H26 119.4 . . ?
C9A N2A C5A 118.3(5) . . ?
C9A N2A Zn1A 124.5(4) . . ?
C5A N2A Zn1A 116.2(3) . . ?
O1' C1' C3 120.9(5) . . ?
O1' C1' C2' 121.6(5) . . ?
C3 C1' C2' 117.4(5) . . ?
C15 N3 C11 119.0(5) . . ?
C15 N3 Zn1 122.8(4) . . ?
C11 N3 Zn1 117.4(4) . . ?
C3B C2B C1B 121.2(5) . . ?
C3B C2B N1B 121.9(5) . . ?
C1B C2B N1B 116.9(4) . . ?
C2B C3B C1B 121.1(5) . 2_655 ?
C2B C3B H32 119.5 . . ?
C1B C3B H32 119.5 2_655 . ?
C3A C2A C1A 121.8(5) 2_666 . ?
C3A C2A N1A 121.3(5) 2_666 . ?
C1A C2A N1A 116.8(4) . . ?
N2B C9B C8B 122.2(6) . . ?
N2B C9B H34 118.9 . . ?
C8B C9B H34 118.9 . . ?
C5 N2 C9 118.8(5) . . ?
C5 N2 Zn1 116.9(4) . . ?
C9 N2 Zn1 122.1(4) . . ?
C2' C3' C1 121.3(5) . . ?
C2' C3' H36 119.4 . . ?
C1 C3' H36 119.4 . . ?
O1B C1B C3B 120.6(5) . 2_655 ?
O1B C1B C2B 121.7(5) . . ?
C3B C1B C2B 117.7(5) 2_655 . ?
N2A C9A C8A 122.7(6) . . ?
N2A C9A H38 118.7 . . ?
C8A C9A H38 118.7 . . ?
N3B C11B C12B 121.5(5) . . ?
N3B C11B C10B 115.8(5) . . ?
C12B C11B C10B 122.6(5) . . ?
C14A C13A C12A 118.9(5) . . ?
C14A C13A H40 120.6 . . ?
C12A C13A H40 120.6 . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 N1 121.1(5) . . ?
C1 C2 N1 117.3(4) . . ?
N1B C10B C11B 110.9(4) . . ?
N1B C10B H43A 109.5 . . ?
C11B C10B H43A 109.5 . . ?
N1B C10B H43B 109.5 . . ?
C11B C10B H43B 109.5 . . ?
H43A C10B H43B 108.1 . . ?
N1A C10A C11A 111.2(4) . . ?
N1A C10A H45A 109.4 . . ?
C11A C10A H45A 109.4 . . ?
N1A C10A H45B 109.4 . . ?
C11A C10A H45B 109.4 . . ?
H45A C10A H45B 108.0 . . ?
N2B C5B C6B 121.1(5) . . ?
N2B C5B C4B 117.9(5) . . ?
C6B C5B C4B 120.9(5) . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H47 120.1 . . ?
C11 C12 H47 120.1 . . ?
C11A C12A C13A 119.1(5) . . ?
C11A C12A H48 120.5 . . ?
C13A C12A H48 120.5 . . ?
C2 C3 C1' 120.9(5) . . ?
C2 C3 H49 119.5 . . ?
C1' C3 H49 119.5 . . ?
N2 C5 C6 122.4(5) . . ?
N2 C5 C4 115.7(5) . . ?
C6 C5 C4 121.9(5) . . ?
N3B C15B C14B 123.0(6) . . ?
N3B C15B H51 118.5 . . ?
C14B C15B H51 118.5 . . ?
C3' C2' C1' 121.5(5) . . ?
C3' C2' N1' 121.9(5) . . ?
C1' C2' N1' 116.5(4) . . ?
N2' C5' C6' 121.0(6) . . ?
N2' C5' C4' 116.3(5) . . ?
C6' C5' C4' 122.7(6) . . ?
N3A C11A C12A 121.5(5) . . ?
N3A C11A C10A 117.3(5) . . ?
C12A C11A C10A 121.1(5) . . ?
N2' C9' C8' 122.1(6) . . ?
N2' C9' H56 118.9 . . ?
C8' C9' H56 118.9 . . ?
N1' C10' C11' 111.4(4) . . ?
N1' C10' H57A 109.3 . . ?
C11' C10' H57A 109.3 . . ?
N1' C10' H57B 109.3 . . ?
C11' C10' H57B 109.3 . . ?
H57A C10' H57B 108.0 . . ?
N1A C4A C5A 111.0(4) . . ?
N1A C4A H58A 109.4 . . ?
C5A C4A H58A 109.4 . . ?
N1A C4A H58B 109.4 . . ?
C5A C4A H58B 109.4 . . ?
H58A C4A H58B 108.0 . . ?
C6B C7B C8B 119.0(5) . . ?
C6B C7B H59 120.5 . . ?
C8B C7B H59 120.5 . . ?
N3 C11 C12 121.0(5) . . ?
N3 C11 C10 117.8(5) . . ?
C12 C11 C10 121.1(5) . . ?
C7B C6B C5B 119.6(6) . . ?
C7B C6B H61 120.2 . . ?
C5B C6B H61 120.2 . . ?
C15B C14B C13B 117.8(6) . . ?
C15B C14B H62 121.1 . . ?
C13B C14B H62 121.1 . . ?
N2A C5A C6A 122.2(5) . . ?
N2A C5A C4A 116.1(5) . . ?
C6A C5A C4A 121.6(5) . . ?
C13' C12' C11' 118.2(6) . . ?
C13' C12' H64 120.9 . . ?
C11' C12' H64 120.9 . . ?
C15' C14' C13' 118.7(5) . . ?
C15' C14' H65 120.7 . . ?
C13' C14' H65 120.7 . . ?
C13B C12B C11B 119.3(6) . . ?
C13B C12B H66 120.3 . . ?
C11B C12B H66 120.3 . . ?
N1 C10 C11 110.0(4) . . ?
N1 C10 H68A 109.7 . . ?
C11 C10 H68A 109.7 . . ?
N1 C10 H68B 109.7 . . ?
C11 C10 H68B 109.7 . . ?
H68A C10 H68B 108.2 . . ?
C7' C8' C9' 118.2(6) . . ?
C7' C8' H69 120.9 . . ?
C9' C8' H69 120.9 . . ?
C7' C6' C5' 119.4(6) . . ?
C7' C6' H70 120.3 . . ?
C5' C6' H70 120.3 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H71 120.4 . . ?
C9 C8 H71 120.4 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H72 120.6 . . ?
C13 C14 H72 120.6 . . ?
C13A C14A C15A 119.3(5) . . ?
C13A C14A H73 120.3 . . ?
C15A C14A H73 120.3 . . ?
N1B C4B C5B 111.8(4) . . ?
N1B C4B H74A 109.3 . . ?
C5B C4B H74A 109.3 . . ?
N1B C4B H74B 109.3 . . ?
C5B C4B H74B 109.3 . . ?
H74A C4B H74B 107.9 . . ?
C7A C8A C9A 118.7(5) . . ?
C7A C8A H75 120.7 . . ?
C9A C8A H75 120.7 . . ?
N1 C4 C5 112.7(4) . . ?
N1 C4 H76A 109.1 . . ?
C5 C4 H76A 109.1 . . ?
N1 C4 H76B 109.1 . . ?
C5 C4 H76B 109.1 . . ?
H76A C4 H76B 107.8 . . ?
C9B C8B C7B 118.7(5) . . ?
C9B C8B H77 120.7 . . ?
C7B C8B H77 120.7 . . ?
N3 C15 C14 122.6(5) . . ?
N3 C15 H78 118.7 . . ?
C14 C15 H78 118.7 . . ?
C5A C6A C7A 118.9(6) . . ?
C5A C6A H79 120.6 . . ?
C7A C6A H79 120.6 . . ?
C12' C13' C14' 119.7(5) . . ?
C12' C13' H80 120.2 . . ?
C14' C13' H80 120.2 . . ?
C5 C6 C7 118.0(6) . . ?
C5 C6 H81 121.0 . . ?
C7 C6 H81 121.0 . . ?
N3A C15A C14A 122.3(5) . . ?
N3A C15A H82 118.9 . . ?
C14A C15A H82 118.9 . . ?
C8A C7A C6A 119.2(6) . . ?
C8A C7A H84 120.4 . . ?
C6A C7A H84 120.4 . . ?
N2 C9 C8 122.3(6) . . ?
N2 C9 H85 118.9 . . ?
C8 C9 H85 118.9 . . ?
N1' C4' C5' 109.2(4) . . ?
N1' C4' H86A 109.8 . . ?
C5' C4' H86A 109.8 . . ?
N1' C4' H86B 109.8 . . ?
C5' C4' H86B 109.8 . . ?
H86A C4' H86B 108.3 . . ?
C12B C13B C14B 119.7(6) . . ?
C12B C13B H87 120.1 . . ?
C14B C13B H87 120.1 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H88 120.3 . . ?
C6 C7 H88 120.3 . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 H89 120.7 . . ?
C14 C13 H89 120.7 . . ?
C6' C7' C8' 119.8(6) . . ?
C6' C7' H90 120.1 . . ?
C8' C7' H90 120.1 . . ?

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
Zn1A O1A C1A C3A -176.0(4) . . . . ?
Zn1A O1A C1A C2A 5.1(6) . . . . ?
Zn1 O1 C1 C3' -176.6(4) . . . . ?
Zn1 O1 C1 C2 3.6(6) . . . . ?
C11' N3' C15' C14' 1.8(8) . . . . ?
Zn1' N3' C15' C14' -172.4(4) . . . . ?
C15' N3' C11' C12' -4.4(8) . . . . ?
Zn1' N3' C11' C12' 170.2(4) . . . . ?
C15' N3' C11' C10' 171.9(5) . . . . ?
Zn1' N3' C11' C10' -13.4(6) . . . . ?
O1A C1A C3A C2A -177.8(5) . . . 2_666 ?
C2A C1A C3A C2A 1.1(8) . . . 2_666 ?
Zn1' O1' C1' C3 -174.2(4) . . . . ?
Zn1' O1' C1' C2' 6.9(6) . . . . ?
C4B N1B C2B C3B 63.2(6) . . . . ?
C10B N1B C2B C3B -63.2(6) . . . . ?
Zn1B N1B C2B C3B -178.2(4) . . . . ?
C4B N1B C2B C1B -114.2(5) . . . . ?
C10B N1B C2B C1B 119.3(5) . . . . ?
Zn1B N1B C2B C1B 4.3(5) . . . . ?
C1B C2B C3B C1B -0.5(9) . . . 2_655 ?
N1B C2B C3B C1B -177.8(5) . . . 2_655 ?
O1A C1A C2A C3A 177.7(5) . . . 2_666 ?
C3A C1A C2A C3A -1.2(8) . . . 2_666 ?
O1A C1A C2A N1A 0.9(7) . . . . ?
C3A C1A C2A N1A -178.0(4) . . . . ?
C10A N1A C2A C3A -64.7(6) . . . 2_666 ?
C4A N1A C2A C3A 63.0(6) . . . 2_666 ?
Zn1A N1A C2A C3A 177.8(4) . . . 2_666 ?
C10A N1A C2A C1A 112.2(5) . . . . ?
C4A N1A C2A C1A -120.1(5) . . . . ?
Zn1A N1A C2A C1A -5.3(5) . . . . ?
C5B N2B C9B C8B -1.4(8) . . . . ?
Zn1B N2B C9B C8B 169.4(4) . . . . ?
O1 C1 C3' C2' 176.2(5) . . . . ?
C2 C1 C3' C2' -4.0(8) . . . . ?
Zn1B O1B C1B C3B 177.4(4) . . . 2_655 ?
Zn1B O1B C1B C2B -3.7(6) . . . . ?
C3B C2B C1B O1B -178.5(5) . . . . ?
N1B C2B C1B O1B -1.0(7) . . . . ?
C3B C2B C1B C3B 0.5(9) . . . 2_655 ?
N1B C2B C1B C3B 177.9(4) . . . 2_655 ?
C5A N2A C9A C8A -0.2(8) . . . . ?
Zn1A N2A C9A C8A -168.2(4) . . . . ?
C15B N3B C11B C12B -1.3(8) . . . . ?
Zn1B N3B C11B C12B -166.3(4) . . . . ?
C15B N3B C11B C10B -177.9(5) . . . . ?
Zn1B N3B C11B C10B 17.2(6) . . . . ?
O1 C1 C2 C3 -175.1(5) . . . . ?
C3' C1 C2 C3 5.1(8) . . . . ?
O1 C1 C2 N1 0.5(7) . . . . ?
C3' C1 C2 N1 -179.3(4) . . . . ?
C10 N1 C2 C3 52.9(6) . . . . ?
C4 N1 C2 C3 -73.7(6) . . . . ?
Zn1 N1 C2 C3 172.1(4) . . . . ?
C10 N1 C2 C1 -122.7(5) . . . . ?
C4 N1 C2 C1 110.6(5) . . . . ?
Zn1 N1 C2 C1 -3.6(5) . . . . ?
C2B N1B C10B C11B -78.6(5) . . . . ?
C4B N1B C10B C11B 153.7(4) . . . . ?
Zn1B N1B C10B C11B 35.3(5) . . . . ?
N3B C11B C10B N1B -36.6(6) . . . . ?
C12B C11B C10B N1B 146.8(5) . . . . ?
C2A N1A C10A C11A -143.6(4) . . . . ?
C4A N1A C10A C11A 87.0(5) . . . . ?
Zn1A N1A C10A C11A -29.1(5) . . . . ?
C9B N2B C5B C6B 3.2(8) . . . . ?
Zn1B N2B C5B C6B -168.0(4) . . . . ?
C9B N2B C5B C4B -173.6(5) . . . . ?
Zn1B N2B C5B C4B 15.1(6) . . . . ?
C14A C13A C12A C11A -1.1(8) . . . . ?
C1 C2 C3 C1' -2.1(8) . . . . ?
N1 C2 C3 C1' -177.5(5) . . . . ?
O1' C1' C3 C2 179.1(5) . . . . ?
C2' C1' C3 C2 -2.0(8) . . . . ?
C9 N2 C5 C6 -0.3(8) . . . . ?
Zn1 N2 C5 C6 -163.5(4) . . . . ?
C9 N2 C5 C4 -178.9(5) . . . . ?
Zn1 N2 C5 C4 17.9(6) . . . . ?
C11B N3B C15B C14B -0.1(8) . . . . ?
Zn1B N3B C15B C14B 163.9(4) . . . . ?
C1 C3' C2' C1' 0.0(8) . . . . ?
C1 C3' C2' N1' 177.8(5) . . . . ?
O1' C1' C2' C3' -178.0(5) . . . . ?
C3 C1' C2' C3' 3.1(8) . . . . ?
O1' C1' C2' N1' 4.0(7) . . . . ?
C3 C1' C2' N1' -174.9(4) . . . . ?
C10' N1' C2' C3' -73.5(6) . . . . ?
C4' N1' C2' C3' 55.4(7) . . . . ?
Zn1' N1' C2' C3' 171.3(4) . . . . ?
C10' N1' C2' C1' 104.5(5) . . . . ?
C4' N1' C2' C1' -126.7(5) . . . . ?
Zn1' N1' C2' C1' -10.8(5) . . . . ?
C9' N2' C5' C6' 1.1(8) . . . . ?
Zn1' N2' C5' C6' 167.6(4) . . . . ?
C9' N2' C5' C4' 179.3(5) . . . . ?
Zn1' N2' C5' C4' -14.2(6) . . . . ?
C15A N3A C11A C12A -3.6(8) . . . . ?
Zn1A N3A C11A C12A 170.0(4) . . . . ?
C15A N3A C11A C10A 172.5(5) . . . . ?
Zn1A N3A C11A C10A -13.9(6) . . . . ?
C13A C12A C11A N3A 3.6(8) . . . . ?
C13A C12A C11A C10A -172.4(5) . . . . ?
N1A C10A C11A N3A 29.8(6) . . . . ?
N1A C10A C11A C12A -154.1(5) . . . . ?
C5' N2' C9' C8' -0.1(8) . . . . ?
Zn1' N2' C9' C8' -165.7(4) . . . . ?
C2' N1' C10' C11' -145.5(5) . . . . ?
C4' N1' C10' C11' 84.3(6) . . . . ?
Zn1' N1' C10' C11' -32.0(5) . . . . ?
N3' C11' C10' N1' 32.0(7) . . . . ?
C12' C11' C10' N1' -151.6(5) . . . . ?
C2A N1A C4A C5A 77.6(5) . . . . ?
C10A N1A C4A C5A -153.6(4) . . . . ?
Zn1A N1A C4A C5A -35.9(4) . . . . ?
C15 N3 C11 C12 2.5(7) . . . . ?
Zn1 N3 C11 C12 -168.1(4) . . . . ?
C15 N3 C11 C10 -173.9(5) . . . . ?
Zn1 N3 C11 C10 15.5(6) . . . . ?
C13 C12 C11 N3 -1.5(8) . . . . ?
C13 C12 C11 C10 174.8(5) . . . . ?
C8B C7B C6B C5B 0.2(8) . . . . ?
N2B C5B C6B C7B -2.7(8) . . . . ?
C4B C5B C6B C7B 174.1(5) . . . . ?
N3B C15B C14B C13B 0.8(9) . . . . ?
C9A N2A C5A C6A 0.5(7) . . . . ?
Zn1A N2A C5A C6A 169.5(4) . . . . ?
C9A N2A C5A C4A 178.0(4) . . . . ?
Zn1A N2A C5A C4A -13.0(6) . . . . ?
N1A C4A C5A N2A 34.5(6) . . . . ?
N1A C4A C5A C6A -147.9(5) . . . . ?
N3' C11' C12' C13' 3.4(8) . . . . ?
C10' C11' C12' C13' -172.8(5) . . . . ?
N3' C15' C14' C13' 1.7(8) . . . . ?
N3B C11B C12B C13B 2.1(8) . . . . ?
C10B C11B C12B C13B 178.4(5) . . . . ?
C2 N1 C10 C11 142.7(4) . . . . ?
C4 N1 C10 C11 -90.0(5) . . . . ?
Zn1 N1 C10 C11 27.2(5) . . . . ?
N3 C11 C10 N1 -29.2(6) . . . . ?
C12 C11 C10 N1 154.4(5) . . . . ?
N2' C9' C8' C7' -0.5(9) . . . . ?
N2' C5' C6' C7' -1.4(8) . . . . ?
C4' C5' C6' C7' -179.5(5) . . . . ?
C12A C13A C14A C15A -1.2(8) . . . . ?
C2B N1B C4B C5B 139.2(5) . . . . ?
C10B N1B C4B C5B -93.2(5) . . . . ?
Zn1B N1B C4B C5B 23.5(5) . . . . ?
N2B C5B C4B N1B -26.6(7) . . . . ?
C6B C5B C4B N1B 156.5(5) . . . . ?
N2A C9A C8A C7A 0.1(8) . . . . ?
C2 N1 C4 C5 -82.7(5) . . . . ?
C10 N1 C4 C5 149.6(4) . . . . ?
Zn1 N1 C4 C5 30.0(5) . . . . ?
N2 C5 C4 N1 -33.6(6) . . . . ?
C6 C5 C4 N1 147.8(5) . . . . ?
N2B C9B C8B C7B -1.0(8) . . . . ?
C6B C7B C8B C9B 1.5(8) . . . . ?
C11 N3 C15 C14 -1.3(8) . . . . ?
Zn1 N3 C15 C14 168.7(4) . . . . ?
C13 C14 C15 N3 -0.9(8) . . . . ?
N2A C5A C6A C7A -0.6(8) . . . . ?
C4A C5A C6A C7A -177.9(5) . . . . ?
C11' C12' C13' C14' 0.2(8) . . . . ?
C15' C14' C13' C12' -2.6(8) . . . . ?
N2 C5 C6 C7 0.2(8) . . . . ?
C4 C5 C6 C7 178.7(5) . . . . ?
C11A N3A C15A C14A 1.2(8) . . . . ?
Zn1A N3A C15A C14A -171.9(4) . . . . ?
C13A C14A C15A N3A 1.2(9) . . . . ?
C9A C8A C7A C6A -0.2(8) . . . . ?
C5A C6A C7A C8A 0.4(8) . . . . ?
C5 N2 C9 C8 0.5(8) . . . . ?
Zn1 N2 C9 C8 162.8(4) . . . . ?
C7 C8 C9 N2 -0.6(9) . . . . ?
C2' N1' C4' C5' 75.6(5) . . . . ?
C10' N1' C4' C5' -155.0(4) . . . . ?
Zn1' N1' C4' C5' -38.7(5) . . . . ?
N2' C5' C4' N1' 36.9(6) . . . . ?
C6' C5' C4' N1' -144.9(5) . . . . ?
C11B C12B C13B C14B -1.4(8) . . . . ?
C15B C14B C13B C12B 0.0(8) . . . . ?
C9 C8 C7 C6 0.5(8) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C15 C14 C13 C12 1.9(8) . . . . ?
C5' C6' C7' C8' 0.7(9) . . . . ?
C9' C8' C7' C6' 0.2(9) . . . . ?

_refine_diff_density_max         1.352
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.150

_shelxl_version_number           2014-3

