# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ZnL1
_database_code_depnum_ccdc_archive 'CCDC 2154815'
loop_
_audit_author_name
_audit_author_address
'Patrizia Rossi'
;University of Firenze
Italy
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26.50 Cl2 N5 O8.50 Zn'
_chemical_formula_weight         585.21

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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.3975(18)
_cell_length_b                   17.3975(18)
_cell_length_c                   31.318(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9479(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8666
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      69.28

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             4824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.026
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick, 2015'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20634
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         62.370
_diffrn_reflns_theta_full        62.370
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3755
_reflns_number_gt                2597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.1539P)²+86.9911P] 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         3755
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.1049
_refine_ls_wR_factor_ref         0.3117
_refine_ls_wR_factor_gt          0.2813
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.62288(7) 0.48126(7) 0.70313(4) 0.0629(5) Uani 1 1 d . . . . .
N1 N 0.6884(6) 0.5458(6) 0.6583(3) 0.087(3) Uani 1 1 d . . . . .
N2 N 0.7292(5) 0.4335(5) 0.7189(3) 0.083(3) Uani 1 1 d . . . . .
H2 H 0.735184 0.384822 0.702209 0.100 Uiso 1 1 calc R U . . .
N3 N 0.6006(5) 0.4673(4) 0.7707(2) 0.067(2) Uani 1 1 d . . . . .
N4 N 0.5668(5) 0.5867(5) 0.7123(3) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.510584 0.580021 0.706784 0.090 Uiso 1 1 calc R U . . .
N5 N 0.5382(4) 0.4025(4) 0.6982(2) 0.0563(17) Uani 1 1 d . . . . .
C1 C 0.7665(8) 0.5155(8) 0.6594(5) 0.104(4) Uani 1 1 d . . . . .
H1A H 0.802786 0.555905 0.649915 0.125 Uiso 1 1 calc R U . . .
H1B H 0.770667 0.471823 0.639219 0.125 Uiso 1 1 calc R U . . .
C2 C 0.7884(7) 0.4890(8) 0.7034(5) 0.105(4) Uani 1 1 d . . . . .
H2A H 0.839476 0.463824 0.702582 0.126 Uiso 1 1 calc R U . . .
H2B H 0.791431 0.533548 0.722937 0.126 Uiso 1 1 calc R U . . .
C3 C 0.7320(8) 0.4139(8) 0.7637(5) 0.103(4) Uani 1 1 d . . . . .
H3A H 0.785347 0.420704 0.774076 0.123 Uiso 1 1 calc R U . . .
H3B H 0.718378 0.359038 0.767078 0.123 Uiso 1 1 calc R U . . .
C4 C 0.6775(7) 0.4629(8) 0.7916(4) 0.090(3) Uani 1 1 d . . . . .
H4A H 0.672418 0.439387 0.820267 0.108 Uiso 1 1 calc R U . . .
H4B H 0.698837 0.515285 0.795133 0.108 Uiso 1 1 calc R U . . .
C5 C 0.5565(7) 0.5357(6) 0.7841(3) 0.079(3) Uani 1 1 d . . . . .
H5A H 0.566137 0.546047 0.814743 0.094 Uiso 1 1 calc R U . . .
H5B H 0.500848 0.525674 0.780463 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5791(7) 0.6045(6) 0.7582(4) 0.084(3) Uani 1 1 d . . . . .
H6A H 0.547555 0.649354 0.766616 0.101 Uiso 1 1 calc R U . . .
H6B H 0.633795 0.617061 0.763371 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5984(9) 0.6430(8) 0.6819(5) 0.112(5) Uani 1 1 d . . . . .
H7A H 0.593058 0.695537 0.693706 0.134 Uiso 1 1 calc R U . . .
H7B H 0.569303 0.640694 0.654718 0.134 Uiso 1 1 calc R U . . .
C8 C 0.6821(8) 0.6259(7) 0.6736(4) 0.099(4) Uani 1 1 d . . . . .
H8A H 0.702700 0.661639 0.651791 0.119 Uiso 1 1 calc R U . . .
H8B H 0.712232 0.632441 0.700145 0.119 Uiso 1 1 calc R U . . .
C9 C 0.5549(8) 0.3967(7) 0.7755(4) 0.089(3) Uani 1 1 d . . . . .
H9A H 0.517804 0.403619 0.799147 0.107 Uiso 1 1 calc R U . . .
H9B H 0.589554 0.353707 0.783241 0.107 Uiso 1 1 calc R U . . .
C10 C 0.5113(5) 0.3758(5) 0.7350(3) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.4456(6) 0.3276(6) 0.7368(4) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.425794 0.310735 0.763447 0.092 Uiso 1 1 calc R U . . .
C12 C 0.4111(6) 0.3059(6) 0.6991(4) 0.080(3) Uani 1 1 d . . . . .
H12 H 0.367763 0.272685 0.699844 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4389(5) 0.3319(5) 0.6595(4) 0.068(3) Uani 1 1 d . . . . .
C14 C 0.4065(6) 0.3116(6) 0.6198(4) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.364834 0.276298 0.618861 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4338(7) 0.3414(6) 0.5835(4) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.410136 0.328111 0.557198 0.101 Uiso 1 1 calc R U . . .
C16 C 0.4967(6) 0.3920(6) 0.5834(3) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.515180 0.412933 0.557346 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5311(6) 0.4107(6) 0.6216(3) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.574708 0.443606 0.621738 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5028(5) 0.3820(5) 0.6601(3) 0.059(2) Uani 1 1 d . . . . .
Cl1 Cl 0.61822(17) 0.60371(16) 0.54614(10) 0.0839(8) Uiso 1 1 d . . . . .
O11 O 0.5866(7) 0.6559(8) 0.5767(4) 0.086(3) Uiso 0.5911 1 d . . P A 1
O12 O 0.6803(13) 0.6470(13) 0.5258(8) 0.147(7) Uiso 0.5911 1 d . . P A 1
O13 O 0.5687(18) 0.5818(18) 0.5180(9) 0.185(10) Uiso 0.5911 1 d . . P A 1
O14 O 0.6426(9) 0.5332(9) 0.5651(5) 0.107(4) Uiso 0.5911 1 d . . P A 1
O15 O 0.6979(12) 0.6271(12) 0.5507(7) 0.092(5) Uiso 0.4089 1 d . . P A 2
O16 O 0.6052(17) 0.5421(17) 0.5150(9) 0.129(9) Uiso 0.4089 1 d . . P A 2
O17 O 0.5706(14) 0.6665(14) 0.5261(8) 0.115(7) Uiso 0.4089 1 d . . P A 2
O18 O 0.5726(16) 0.5888(16) 0.5850(9) 0.130(8) Uiso 0.4089 1 d . . P A 2
Cl2 Cl 0.7899(3) 0.2709(3) 0.65475(16) 0.0688(15) Uiso 0.6302 1 d . . P B 1
O21 O 0.8518(11) 0.3039(10) 0.6326(6) 0.128(5) Uiso 0.6302 1 d . . P B 1
O22 O 0.7228(6) 0.3184(6) 0.6480(3) 0.070(3) Uiso 0.6302 1 d . . P B 1
O23 O 0.8077(8) 0.2668(7) 0.7001(4) 0.077(4) Uiso 0.6302 1 d . . P B 1
O24 O 0.7763(8) 0.1922(8) 0.6416(5) 0.090(4) Uiso 0.6302 1 d . . P B 1
O1W O 1.000000 0.250000 0.6696(6) 0.079(5) Uani 0.5 2 d S T P C 1
Cl3 Cl 0.8133(5) 0.2681(4) 0.6560(3) 0.061(2) Uiso 0.3698 1 d . . P D 2
O31 O 0.775(2) 0.332(2) 0.6368(13) 0.162(12) Uiso 0.3698 1 d . . P D 2
O32 O 0.7753(13) 0.2700(12) 0.6984(7) 0.071(6) Uiso 0.3698 1 d . . P D 2
O33 O 0.8013(13) 0.2105(12) 0.6267(7) 0.080(6) Uiso 0.3698 1 d . . P D 2
O34 O 0.8906(18) 0.2765(18) 0.6641(11) 0.135(9) Uiso 0.3698 1 d . . P D 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 N5 2.019(7) . ?
Zn1 N2 2.088(9) . ?
Zn1 N4 2.097(9) . ?
Zn1 N1 2.129(9) . ?
Zn1 N3 2.166(8) . ?
N1 C1 1.459(17) . ?
N1 C8 1.477(15) . ?
N2 C3 1.444(17) . ?
N2 C2 1.494(16) . ?
N2 H2 1.0000 . ?
N3 C9 1.470(14) . ?
N3 C5 1.477(13) . ?
N3 C4 1.490(13) . ?
N4 C7 1.473(15) . ?
N4 C6 1.488(14) . ?
N4 H4 1.0000 . ?
N5 C10 1.328(11) . ?
N5 C18 1.389(11) . ?
C1 C2 1.50(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.547(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.498(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.417(14) . ?
C11 C12 1.377(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(15) . ?
C13 C18 1.413(12) . ?
C14 C15 1.338(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(13) . ?
C17 H17 0.9500 . ?
Cl1 O13 1.29(3) . ?
Cl1 O11 1.428(13) . ?
Cl1 O14 1.427(16) . ?
Cl1 O12 1.46(2) . ?
Cl1 O15 1.45(2) . ?
Cl1 O16 1.47(3) . ?
Cl1 O18 1.48(3) . ?
Cl1 O17 1.51(3) . ?
Cl2 O21 1.40(2) . ?
Cl2 O24 1.448(15) . ?
Cl2 O23 1.455(14) . ?
Cl2 O22 1.446(12) . ?
Cl3 O34 1.38(3) . ?
Cl3 O33 1.37(2) . ?
Cl3 O31 1.42(4) . ?
Cl3 O32 1.49(2) . ?

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
N5 Zn1 N2 113.3(3) . . ?
N5 Zn1 N4 105.4(3) . . ?
N2 Zn1 N4 136.7(4) . . ?
N5 Zn1 N1 134.3(3) . . ?
N2 Zn1 N1 83.8(4) . . ?
N4 Zn1 N1 83.0(4) . . ?
N5 Zn1 N3 82.4(3) . . ?
N2 Zn1 N3 83.2(3) . . ?
N4 Zn1 N3 83.2(3) . . ?
N1 Zn1 N3 143.1(3) . . ?
C1 N1 C8 113.7(9) . . ?
C1 N1 Zn1 107.0(8) . . ?
C8 N1 Zn1 104.1(7) . . ?
C3 N2 C2 116.4(11) . . ?
C3 N2 Zn1 110.7(7) . . ?
C2 N2 Zn1 106.1(8) . . ?
C3 N2 H2 107.8 . . ?
C2 N2 H2 107.8 . . ?
Zn1 N2 H2 107.8 . . ?
C9 N3 C5 111.3(9) . . ?
C9 N3 C4 113.4(9) . . ?
C5 N3 C4 112.5(8) . . ?
C9 N3 Zn1 106.9(6) . . ?
C5 N3 Zn1 106.3(6) . . ?
C4 N3 Zn1 105.9(7) . . ?
C7 N4 C6 115.7(9) . . ?
C7 N4 Zn1 108.7(8) . . ?
C6 N4 Zn1 104.3(6) . . ?
C7 N4 H4 109.3 . . ?
C6 N4 H4 109.3 . . ?
Zn1 N4 H4 109.3 . . ?
C10 N5 C18 120.0(8) . . ?
C10 N5 Zn1 115.4(6) . . ?
C18 N5 Zn1 124.3(6) . . ?
N1 C1 C2 111.7(11) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 108.8(10) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 113.5(10) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C3 109.3(9) . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 110.7(9) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 108.7(8) . . ?
N4 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N4 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
N4 C7 C8 109.8(11) . . ?
N4 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C7 108.2(10) . . ?
N1 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N3 C9 C10 112.6(9) . . ?
N3 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N5 C10 C11 121.7(10) . . ?
N5 C10 C9 117.6(9) . . ?
C11 C10 C9 120.6(9) . . ?
C12 C11 C10 118.6(10) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 121.1(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 124.0(10) . . ?
C12 C13 C18 117.4(10) . . ?
C14 C13 C18 118.7(10) . . ?
C15 C14 C13 120.7(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.5(10) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 119.0(11) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.8(10) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N5 C18 C17 119.6(8) . . ?
N5 C18 C13 121.1(9) . . ?
C17 C18 C13 119.3(9) . . ?
O13 Cl1 O11 112.8(15) . . ?
O13 Cl1 O14 103.2(15) . . ?
O11 Cl1 O14 112.5(9) . . ?
O13 Cl1 O12 110.4(16) . . ?
O11 Cl1 O12 104.4(10) . . ?
O14 Cl1 O12 113.8(11) . . ?
O15 Cl1 O16 114.7(15) . . ?
O15 Cl1 O18 118.8(14) . . ?
O16 Cl1 O18 109.7(16) . . ?
O15 Cl1 O17 111.3(13) . . ?
O16 Cl1 O17 99.7(15) . . ?
O18 Cl1 O17 100.0(14) . . ?
O21 Cl2 O24 111.8(10) . . ?
O21 Cl2 O23 109.8(10) . . ?
O24 Cl2 O23 105.4(8) . . ?
O21 Cl2 O22 108.3(9) . . ?
O24 Cl2 O22 111.5(8) . . ?
O23 Cl2 O22 110.0(8) . . ?
O34 Cl3 O33 110.4(17) . . ?
O34 Cl3 O31 117(2) . . ?
O33 Cl3 O31 102.6(19) . . ?
O34 Cl3 O32 105.5(18) . . ?
O33 Cl3 O32 123.1(14) . . ?
O31 Cl3 O32 99(2) . . ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.121

