# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_pb_74
_database_code_depnum_ccdc_archive 'CCDC 1985488'
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_publ_section_authors            
;Sujaya Chakraborty, Somenath Lohar,  Koushik Dhara, Raktim Ghosh, Somasri Dam, Ennio Zangrando and Pabitra Chattopadhyay 
;

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 N2 O2'
_chemical_formula_weight         331.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   16.0146(5)
_cell_length_b                   7.3894(3)
_cell_length_c                   14.6908(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.708(2)
_cell_angle_gamma                90.00
_cell_volume                     1702.31(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3591
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      26.70

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'Ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26400
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         26.70
_reflns_number_total             3591
_reflns_number_gt                2225
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.3286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3591
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.14290(10) 0.7750(3) -0.10049(11) 0.0927(5) Uani 1 1 d . . .
O2 O 0.05944(8) 0.8205(2) 0.10794(9) 0.0671(4) Uani 1 1 d . . .
H1 H 0.0970 0.8408 0.1537 0.101 Uiso 1 1 calc R . .
N1 N 0.12419(9) 0.9066(2) 0.27891(10) 0.0569(4) Uani 1 1 d . . .
N2 N 0.27669(10) 1.0150(2) 0.24468(11) 0.0702(5) Uani 1 1 d . . .
H13 H 0.2299 1.0523 0.2102 0.084 Uiso 1 1 calc R . .
C1 C -0.08398(14) 0.7863(3) -0.03558(14) 0.0753(6) Uani 1 1 d . . .
H2 H -0.0302 0.7566 -0.0458 0.090 Uiso 1 1 calc R . .
C2 C -0.08993(11) 0.8426(2) 0.05801(12) 0.0565(4) Uani 1 1 d . . .
C7 C -0.01703(11) 0.8603(2) 0.12737(12) 0.0524(4) Uani 1 1 d . . .
C6 C -0.02514(11) 0.9184(2) 0.21635(12) 0.0519(4) Uani 1 1 d . . .
C9 C 0.04845(12) 0.9376(2) 0.29049(12) 0.0559(4) Uani 1 1 d . . .
H8 H 0.0406 0.9737 0.3488 0.067 Uiso 1 1 calc R . .
C10 C 0.19488(12) 0.9132(2) 0.35439(12) 0.0582(5) Uani 1 1 d . . .
C15 C 0.27327(12) 0.9629(3) 0.33483(13) 0.0616(5) Uani 1 1 d . . .
C16 C 0.34857(11) 1.0127(3) 0.20467(13) 0.0615(5) Uani 1 1 d . . .
C17 C 0.41135(13) 0.8829(3) 0.22706(16) 0.0778(6) Uani 1 1 d . . .
H14 H 0.4069 0.7944 0.2708 0.093 Uiso 1 1 calc R . .
C18 C 0.48078(14) 0.8840(4) 0.18457(17) 0.0884(7) Uani 1 1 d . . .
H15 H 0.5235 0.7978 0.2010 0.106 Uiso 1 1 calc R . .
C19 C 0.48729(14) 1.0101(4) 0.11888(16) 0.0889(8) Uani 1 1 d . . .
H16 H 0.5343 1.0107 0.0907 0.107 Uiso 1 1 calc R . .
C3 C -0.16945(12) 0.8796(3) 0.07844(14) 0.0613(5) Uani 1 1 d . . .
H3 H -0.2177 0.8667 0.0316 0.074 Uiso 1 1 calc R . .
C4 C -0.17938(12) 0.9344(3) 0.16480(14) 0.0603(5) Uani 1 1 d . . .
C5 C -0.10596(12) 0.9531(2) 0.23242(13) 0.0573(5) Uani 1 1 d . . .
H4 H -0.1111 0.9909 0.2914 0.069 Uiso 1 1 calc R . .
C21 C 0.35592(12) 1.1393(3) 0.13749(13) 0.0669(5) Uani 1 1 d . . .
H18 H 0.3142 1.2276 0.1213 0.080 Uiso 1 1 calc R . .
C20 C 0.42430(14) 1.1355(4) 0.09464(15) 0.0813(6) Uani 1 1 d . . .
H17 H 0.4278 1.2195 0.0484 0.098 Uiso 1 1 calc R . .
C14 C 0.34434(14) 0.9632(3) 0.40700(15) 0.0771(6) Uani 1 1 d . . .
H12 H 0.3969 1.0004 0.3960 0.093 Uiso 1 1 calc R . .
C13 C 0.33740(18) 0.9087(4) 0.49489(16) 0.0891(7) Uani 1 1 d . . .
H11 H 0.3857 0.9070 0.5423 0.107 Uiso 1 1 calc R . .
C12 C 0.26010(17) 0.8566(4) 0.51367(15) 0.0839(7) Uani 1 1 d . . .
H10 H 0.2561 0.8195 0.5731 0.101 Uiso 1 1 calc R . .
C11 C 0.18929(14) 0.8601(3) 0.44376(14) 0.0704(5) Uani 1 1 d . . .
H9 H 0.1367 0.8266 0.4561 0.084 Uiso 1 1 calc R . .
C8 C -0.26608(13) 0.9729(3) 0.18454(18) 0.0806(6) Uani 1 1 d . . .
H6 H -0.2960 1.0550 0.1386 0.121 Uiso 1 1 calc R . .
H5 H -0.2600 1.0264 0.2451 0.121 Uiso 1 1 calc R . .
H7 H -0.2976 0.8620 0.1825 0.121 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.201(2) . ?
O2 C7 1.345(2) . ?
O2 H1 0.8200 . ?
N1 C9 1.279(2) . ?
N1 C10 1.416(2) . ?
N2 C15 1.391(2) . ?
N2 C16 1.395(2) . ?
N2 H13 0.8600 . ?
C1 C2 1.458(3) . ?
C1 H2 0.9300 . ?
C2 C7 1.391(2) . ?
C2 C3 1.393(2) . ?
C7 C6 1.407(2) . ?
C6 C5 1.386(2) . ?
C6 C9 1.440(2) . ?
C9 H8 0.9300 . ?
C10 C11 1.390(3) . ?
C10 C15 1.393(3) . ?
C15 C14 1.389(3) . ?
C16 C17 1.380(3) . ?
C16 C21 1.382(3) . ?
C17 C18 1.381(3) . ?
C17 H14 0.9300 . ?
C18 C19 1.360(4) . ?
C18 H15 0.9300 . ?
C19 C20 1.363(3) . ?
C19 H16 0.9300 . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 C8 1.502(3) . ?
C5 H4 0.9300 . ?
C21 C20 1.370(3) . ?
C21 H18 0.9300 . ?
C20 H17 0.9300 . ?
C14 C13 1.378(3) . ?
C14 H12 0.9300 . ?
C13 C12 1.377(3) . ?
C13 H11 0.9300 . ?
C12 C11 1.367(3) . ?
C12 H10 0.9300 . ?
C11 H9 0.9300 . ?
C8 H6 0.9600 . ?
C8 H5 0.9600 . ?
C8 H7 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 H1 109.5 . . ?
C9 N1 C10 121.26(16) . . ?
C15 N2 C16 126.39(16) . . ?
C15 N2 H13 116.8 . . ?
C16 N2 H13 116.8 . . ?
O1 C1 C2 125.3(2) . . ?
O1 C1 H2 117.4 . . ?
C2 C1 H2 117.4 . . ?
C7 C2 C3 119.44(17) . . ?
C7 C2 C1 120.78(17) . . ?
C3 C2 C1 119.78(17) . . ?
O2 C7 C2 119.27(16) . . ?
O2 C7 C6 121.57(15) . . ?
C2 C7 C6 119.16(16) . . ?
C5 C6 C7 118.71(17) . . ?
C5 C6 C9 120.14(16) . . ?
C7 C6 C9 121.14(16) . . ?
N1 C9 C6 122.30(16) . . ?
N1 C9 H8 118.8 . . ?
C6 C9 H8 118.8 . . ?
C11 C10 C15 120.17(18) . . ?
C11 C10 N1 122.38(18) . . ?
C15 C10 N1 117.29(16) . . ?
C14 C15 N2 122.81(19) . . ?
C14 C15 C10 118.43(18) . . ?
N2 C15 C10 118.74(16) . . ?
C17 C16 C21 118.51(19) . . ?
C17 C16 N2 122.10(19) . . ?
C21 C16 N2 119.33(17) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H14 119.9 . . ?
C18 C17 H14 119.9 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H15 119.7 . . ?
C17 C18 H15 119.7 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H16 120.3 . . ?
C20 C19 H16 120.3 . . ?
C4 C3 C2 122.67(18) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.91(17) . . ?
C3 C4 C8 121.32(19) . . ?
C5 C4 C8 121.77(19) . . ?
C4 C5 C6 123.10(17) . . ?
C4 C5 H4 118.5 . . ?
C6 C5 H4 118.5 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H18 119.8 . . ?
C16 C21 H18 119.8 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H17 119.6 . . ?
C21 C20 H17 119.6 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H12 119.8 . . ?
C15 C14 H12 119.8 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H11 119.5 . . ?
C14 C13 H11 119.5 . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 H10 120.4 . . ?
C13 C12 H10 120.4 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H9 119.6 . . ?
C10 C11 H9 119.6 . . ?
C4 C8 H6 109.5 . . ?
C4 C8 H5 109.5 . . ?
H6 C8 H5 109.5 . . ?
C4 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.70
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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 1985489'
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_publ_section_authors            
;Sujaya Chakraborty, Somenath Lohar,  Koushik Dhara, Raktim Ghosh, Somasri Dam, Ennio Zangrando and Pabitra Chattopadhyay 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H60 N8 O8 Zn2, C2 H3 N, O, O'
_chemical_formula_sum            'C86 H63 N9 O10 Zn2'
_chemical_formula_weight         1513.19

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.562(5)
_cell_length_b                   21.886(5)
_cell_length_c                   15.803(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.202(5)
_cell_angle_gamma                90
_cell_volume                     7399(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9254
_cell_measurement_theta_min      2.598
_cell_measurement_theta_max      28.409

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'Ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60596
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9254
_reflns_number_gt                6639
_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-2014/7 (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)+(0.0680P)²+6.6206P] 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         9254
_refine_ls_number_parameters     480
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51071(2) 0.60781(2) 0.35715(2) 0.03548(9) Uani 1 1 d . . . . .
N1 N 0.50247(8) 0.70391(9) 0.35570(12) 0.0357(4) Uani 1 1 d . . . . .
N2 N 0.46759(9) 0.79359(9) 0.39766(13) 0.0412(4) Uani 1 1 d . . . . .
N3 N 0.60178(9) 0.60989(8) 0.41524(12) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.70518(9) 0.61468(8) 0.42026(12) 0.0350(4) Uani 1 1 d . . . . .
O1 O 0.45547(8) 0.61047(8) 0.45317(11) 0.0458(4) Uani 1 1 d . . . . .
O2 O 0.55897(7) 0.59159(7) 0.23980(10) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.29809(12) 0.51935(12) 0.48533(17) 0.0849(8) Uani 1 1 d . . . . .
O4 O 0.48961(8) 0.51083(8) 0.11747(12) 0.0500(4) Uani 1 1 d . . . . .
C1 C 0.40324(11) 0.64016(11) 0.43905(15) 0.0406(5) Uani 1 1 d . . . . .
C2 C 0.34547(12) 0.61251(12) 0.45255(17) 0.0463(6) Uani 1 1 d . . . . .
C3 C 0.28932(12) 0.64427(14) 0.43510(17) 0.0519(7) Uani 1 1 d . . . . .
H3 H 0.2524 0.6247 0.4438 0.062 Uiso 1 1 calc R U . . .
C4 C 0.28635(12) 0.70365(13) 0.40533(18) 0.0503(6) Uani 1 1 d . . . . .
C5 C 0.22530(13) 0.73768(16) 0.3857(2) 0.0675(9) Uani 1 1 d . . . . .
H5A H 0.2146 0.7406 0.3250 0.101 Uiso 1 1 calc R U . . .
H5B H 0.2296 0.7780 0.4098 0.101 Uiso 1 1 calc R U . . .
H5C H 0.1929 0.7161 0.4097 0.101 Uiso 1 1 calc R U . . .
C6 C 0.34227(11) 0.73144(12) 0.39334(16) 0.0438(5) Uani 1 1 d . . . . .
H6 H 0.3414 0.7717 0.3742 0.053 Uiso 1 1 calc R U . . .
C7 C 0.39974(10) 0.70194(11) 0.40856(15) 0.0382(5) Uani 1 1 d . . . . .
C8 C 0.45667(11) 0.73169(10) 0.38869(14) 0.0367(5) Uani 1 1 d . . . . .
C9 C 0.43845(12) 0.83703(12) 0.44790(18) 0.0486(6) Uani 1 1 d . . . . .
C10 C 0.44949(16) 0.83356(16) 0.5347(2) 0.0648(8) Uani 1 1 d . . . . .
H10 H 0.4742 0.8023 0.5608 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4237(2) 0.8768(2) 0.5834(3) 0.0897(12) Uani 1 1 d . . . . .
H11 H 0.4311 0.8746 0.6426 0.108 Uiso 1 1 calc R U . . .
C12 C 0.3884(2) 0.9216(2) 0.5463(4) 0.1035(16) Uani 1 1 d . . . . .
H12 H 0.3718 0.9508 0.5798 0.124 Uiso 1 1 calc R U . . .
C13 C 0.3766(2) 0.92523(19) 0.4604(4) 0.1150(18) Uani 1 1 d . . . . .
H13 H 0.3508 0.9560 0.4353 0.138 Uiso 1 1 calc R U . . .
C14 C 0.4029(2) 0.88304(16) 0.4091(3) 0.0862(12) Uani 1 1 d . . . . .
H14 H 0.3963 0.8862 0.3500 0.103 Uiso 1 1 calc R U . . .
C15 C 0.54568(10) 0.74871(11) 0.34196(14) 0.0376(5) Uani 1 1 d . . . . .
C16 C 0.52443(11) 0.80478(11) 0.36783(15) 0.0414(5) Uani 1 1 d . . . . .
C17 C 0.55778(14) 0.85876(13) 0.36311(18) 0.0553(7) Uani 1 1 d . . . . .
H17 H 0.5429 0.8961 0.3801 0.066 Uiso 1 1 calc R U . . .
C18 C 0.61420(15) 0.85344(15) 0.33170(19) 0.0625(8) Uani 1 1 d . . . . .
H18 H 0.6384 0.8883 0.3278 0.075 Uiso 1 1 calc R U . . .
C19 C 0.63619(13) 0.79771(15) 0.30564(18) 0.0561(7) Uani 1 1 d . . . . .
H19 H 0.6746 0.7963 0.2848 0.067 Uiso 1 1 calc R U . . .
C20 C 0.60249(11) 0.74452(13) 0.30996(16) 0.0454(6) Uani 1 1 d . . . . .
H20 H 0.6173 0.7074 0.2921 0.054 Uiso 1 1 calc R U . . .
C21 C 0.59814(10) 0.54601(10) 0.24521(14) 0.0348(5) Uani 1 1 d . . . . .
C22 C 0.59383(11) 0.49632(11) 0.18662(15) 0.0406(5) Uani 1 1 d . . . . .
C23 C 0.64114(13) 0.45178(12) 0.19279(18) 0.0517(6) Uani 1 1 d . . . . .
H23 H 0.6388 0.4209 0.1520 0.062 Uiso 1 1 calc R U . . .
C24 C 0.69056(13) 0.45198(13) 0.25651(19) 0.0562(7) Uani 1 1 d . . . . .
C25 C 0.7401(2) 0.40307(18) 0.2644(3) 0.1013(16) Uani 1 1 d . . . . .
H25A H 0.7247 0.3678 0.2323 0.152 Uiso 1 1 calc R U . . .
H25B H 0.7504 0.3921 0.3233 0.152 Uiso 1 1 calc R U . . .
H25C H 0.7768 0.4182 0.2426 0.152 Uiso 1 1 calc R U . . .
C26 C 0.69247(12) 0.49846(12) 0.31687(17) 0.0449(6) Uani 1 1 d . . . . .
H26 H 0.7247 0.4986 0.3619 0.054 Uiso 1 1 calc R U . . .
C27 C 0.64826(10) 0.54447(10) 0.31237(14) 0.0352(5) Uani 1 1 d . . . . .
C28 C 0.65086(10) 0.58991(10) 0.38089(14) 0.0342(5) Uani 1 1 d . . . . .
C29 C 0.76572(11) 0.61147(11) 0.39234(16) 0.0395(5) Uani 1 1 d . . . . .
C30 C 0.77235(13) 0.62548(13) 0.30914(17) 0.0506(6) Uani 1 1 d . . . . .
H30 H 0.7377 0.6365 0.2710 0.061 Uiso 1 1 calc R U . . .
C31 C 0.83073(16) 0.62306(17) 0.2829(2) 0.0686(9) Uani 1 1 d . . . . .
H31 H 0.8353 0.6312 0.2263 0.082 Uiso 1 1 calc R U . . .
C32 C 0.88211(16) 0.60880(18) 0.3393(3) 0.0793(11) Uani 1 1 d . . . . .
H32 H 0.9216 0.6080 0.3214 0.095 Uiso 1 1 calc R U . . .
C33 C 0.87529(14) 0.59591(19) 0.4216(3) 0.0776(10) Uani 1 1 d . . . . .
H33 H 0.9104 0.5867 0.4599 0.093 Uiso 1 1 calc R U . . .
C34 C 0.81670(13) 0.59626(14) 0.44934(19) 0.0565(7) Uani 1 1 d . . . . .
H34 H 0.8121 0.5864 0.5055 0.068 Uiso 1 1 calc R U . . .
C35 C 0.62481(11) 0.64828(10) 0.48165(14) 0.0356(5) Uani 1 1 d . . . . .
C36 C 0.59284(12) 0.68171(11) 0.53776(15) 0.0435(5) Uani 1 1 d . . . . .
H36 H 0.5496 0.6797 0.5355 0.052 Uiso 1 1 calc R U . . .
C37 C 0.62818(14) 0.71771(12) 0.59648(16) 0.0510(6) Uani 1 1 d . . . . .
H37 H 0.6084 0.7404 0.6350 0.061 Uiso 1 1 calc R U . . .
C38 C 0.69298(14) 0.72113(12) 0.59975(16) 0.0516(6) Uani 1 1 d . . . . .
H38 H 0.7152 0.7464 0.6400 0.062 Uiso 1 1 calc R U . . .
C39 C 0.72491(13) 0.68827(12) 0.54534(15) 0.0447(6) Uani 1 1 d . . . . .
H39 H 0.7682 0.6904 0.5480 0.054 Uiso 1 1 calc R U . . .
C40 C 0.68941(11) 0.65169(10) 0.48618(14) 0.0350(5) Uani 1 1 d . . . . .
C41 C 0.34542(16) 0.54987(14) 0.48412(19) 0.0611(8) Uani 1 1 d . . . . .
H41 H 0.3836 0.5322 0.5045 0.073 Uiso 1 1 calc R U . . .
C42 C 0.53973(13) 0.48406(11) 0.12533(17) 0.0471(6) Uani 1 1 d . . . . .
H42 H 0.5435 0.4521 0.0875 0.057 Uiso 1 1 calc R U . . .
O1W O 0.2041(4) 0.4929(4) 0.3589(6) 0.152(3) Uiso 0.5 1 d . . P . .
O2W O 1.0000 0.2898(3) 0.7500 0.166(2) Uiso 1 2 d S . P A 1
N5 N 1.0450(5) 0.1593(5) 0.8045(7) 0.144(3) Uiso 0.5 1 d D . P B 2
C51 C 1.0157(3) 0.1885(3) 0.7680(4) 0.0671(17) Uiso 0.5 1 d D . P B 2
C52 C 0.9715(5) 0.2398(6) 0.7229(8) 0.138(4) Uiso 0.5 1 d D . P B 2
H52A H 0.9859 0.2792 0.7437 0.208 Uiso 0.5 1 calc R U P B 2
H52B H 0.9725 0.2380 0.6623 0.208 Uiso 0.5 1 calc R U P B 2
H52C H 0.9295 0.2334 0.7351 0.208 Uiso 0.5 1 calc R U P B 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 O2 2.0382(16) 2_655 ?
Zn1 O1 2.0440(17) . ?
Zn1 N3 2.0612(19) . ?
Zn1 N1 2.111(2) . ?
Zn1 O4 2.1602(19) 2_655 ?
Zn1 O2 2.2654(17) . ?
N1 C8 1.321(3) . ?
N1 C15 1.388(3) . ?
N2 C8 1.379(3) . ?
N2 C16 1.389(3) . ?
N2 C9 1.433(3) . ?
N3 C28 1.323(3) . ?
N3 C35 1.387(3) . ?
N4 C28 1.367(3) . ?
N4 C40 1.395(3) . ?
N4 C29 1.431(3) . ?
O1 C1 1.295(3) . ?
O2 C21 1.303(3) . ?
O2 Zn1 2.0381(16) 2_655 ?
O3 C41 1.222(4) . ?
O4 C42 1.222(3) . ?
O4 Zn1 2.1601(18) 2_655 ?
C1 C2 1.425(3) . ?
C1 C7 1.434(3) . ?
C2 C3 1.393(4) . ?
C2 C41 1.459(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(4) . ?
C4 C5 1.510(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.458(3) . ?
C9 C14 1.364(4) . ?
C9 C10 1.364(4) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.332(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.386(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C27 1.417(3) . ?
C21 C22 1.424(3) . ?
C22 C23 1.405(3) . ?
C22 C42 1.445(4) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9300 . ?
C24 C26 1.392(4) . ?
C24 C25 1.507(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.466(3) . ?
C29 C34 1.372(4) . ?
C29 C30 1.375(4) . ?
C30 C31 1.375(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.355(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.388(3) . ?
C35 C36 1.396(3) . ?
C36 C37 1.373(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N5 C51 1.023(10) . ?
N5 C51 1.747(12) 2_756 ?
N5 C52 1.838(15) 2_756 ?
C51 C51 0.827(12) 2_756 ?
C51 C52 1.161(12) 2_756 ?
C51 C52 1.583(10) . ?
C51 N5 1.747(12) 2_756 ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 96.87(7) 2_655 . ?
O2 Zn1 N3 155.51(7) 2_655 . ?
O1 Zn1 N3 106.26(8) . . ?
O2 Zn1 N1 96.44(7) 2_655 . ?
O1 Zn1 N1 85.61(7) . . ?
N3 Zn1 N1 93.27(7) . . ?
O2 Zn1 O4 87.09(7) 2_655 2_655 ?
O1 Zn1 O4 82.79(7) . 2_655 ?
N3 Zn1 O4 87.95(7) . 2_655 ?
N1 Zn1 O4 168.21(8) . 2_655 ?
O2 Zn1 O2 74.24(7) 2_655 . ?
O1 Zn1 O2 169.25(7) . . ?
N3 Zn1 O2 81.86(7) . . ?
N1 Zn1 O2 101.18(6) . . ?
O4 Zn1 O2 90.61(7) 2_655 . ?
C8 N1 C15 106.62(19) . . ?
C8 N1 Zn1 121.36(15) . . ?
C15 N1 Zn1 130.41(15) . . ?
C8 N2 C16 106.55(19) . . ?
C8 N2 C9 128.9(2) . . ?
C16 N2 C9 122.5(2) . . ?
C28 N3 C35 106.37(19) . . ?
C28 N3 Zn1 125.19(15) . . ?
C35 N3 Zn1 125.53(15) . . ?
C28 N4 C40 107.16(18) . . ?
C28 N4 C29 127.05(19) . . ?
C40 N4 C29 125.16(19) . . ?
C1 O1 Zn1 117.49(15) . . ?
C21 O2 Zn1 126.39(14) . 2_655 ?
C21 O2 Zn1 115.26(14) . . ?
Zn1 O2 Zn1 102.54(7) 2_655 . ?
C42 O4 Zn1 118.40(17) . 2_655 ?
O1 C1 C2 121.2(2) . . ?
O1 C1 C7 122.6(2) . . ?
C2 C1 C7 116.1(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C41 119.9(2) . . ?
C1 C2 C41 119.2(3) . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C6 117.1(2) . . ?
C3 C4 C5 122.4(3) . . ?
C6 C4 C5 120.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 123.0(2) . . ?
C4 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C1 120.2(2) . . ?
C6 C7 C8 120.7(2) . . ?
C1 C7 C8 118.9(2) . . ?
N1 C8 N2 111.5(2) . . ?
N1 C8 C7 124.8(2) . . ?
N2 C8 C7 123.6(2) . . ?
C14 C9 C10 120.7(3) . . ?
C14 C9 N2 120.1(3) . . ?
C10 C9 N2 119.1(3) . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 118.3(4) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C20 C15 N1 130.7(2) . . ?
C20 C15 C16 120.4(2) . . ?
N1 C15 C16 109.0(2) . . ?
N2 C16 C15 106.4(2) . . ?
N2 C16 C17 130.7(2) . . ?
C15 C16 C17 122.9(2) . . ?
C18 C17 C16 115.8(3) . . ?
C18 C17 H17 122.1 . . ?
C16 C17 H17 122.1 . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C15 117.2(3) . . ?
C19 C20 H20 121.4 . . ?
C15 C20 H20 121.4 . . ?
O2 C21 C27 119.64(19) . . ?
O2 C21 C22 123.6(2) . . ?
C27 C21 C22 116.8(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 C42 115.8(2) . . ?
C21 C22 C42 124.0(2) . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C26 117.3(2) . . ?
C23 C24 C25 122.4(3) . . ?
C26 C24 C25 120.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 122.4(2) . . ?
C27 C26 H26 118.8 . . ?
C24 C26 H26 118.8 . . ?
C26 C27 C21 120.8(2) . . ?
C26 C27 C28 119.6(2) . . ?
C21 C27 C28 119.47(19) . . ?
N3 C28 N4 111.45(19) . . ?
N3 C28 C27 124.7(2) . . ?
N4 C28 C27 123.8(2) . . ?
C34 C29 C30 120.7(2) . . ?
C34 C29 N4 119.7(2) . . ?
C30 C29 N4 119.5(2) . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 118.7(3) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N3 C35 C40 109.48(19) . . ?
N3 C35 C36 129.8(2) . . ?
C40 C35 C36 120.7(2) . . ?
C37 C36 C35 117.0(2) . . ?
C37 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C36 C37 C38 121.7(2) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 116.6(2) . . ?
C38 C39 H39 121.7 . . ?
C40 C39 H39 121.7 . . ?
C39 C40 C35 122.1(2) . . ?
C39 C40 N4 132.3(2) . . ?
C35 C40 N4 105.50(19) . . ?
O3 C41 C2 123.7(3) . . ?
O3 C41 H41 118.1 . . ?
C2 C41 H41 118.1 . . ?
O4 C42 C22 127.5(2) . . ?
O4 C42 H42 116.3 . . ?
C22 C42 H42 116.3 . . ?
C51 N5 C51 17.2(4) . 2_756 ?
C51 N5 C52 35.1(6) . 2_756 ?
C51 N5 C52 52.3(4) 2_756 2_756 ?
C51 C51 N5 141.3(8) 2_756 . ?
C51 C51 C52 104.2(7) 2_756 2_756 ?
N5 C51 C52 114.4(11) . 2_756 ?
C51 C51 C52 45.3(5) 2_756 . ?
N5 C51 C52 172.0(10) . . ?
C52 C51 C52 59.3(11) 2_756 . ?
C51 C51 N5 21.5(4) 2_756 2_756 ?
N5 C51 N5 120.0(11) . 2_756 ?
C52 C51 N5 125.5(8) 2_756 2_756 ?
C52 C51 N5 66.8(6) . 2_756 ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Zn1 O1 C1 C2 127.5(2) . . . . ?
Zn1 O1 C1 C7 -52.0(3) . . . . ?
O1 C1 C2 C3 -178.3(2) . . . . ?
C7 C1 C2 C3 1.2(4) . . . . ?
O1 C1 C2 C41 1.0(4) . . . . ?
C7 C1 C2 C41 -179.6(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C41 C2 C3 C4 179.8(3) . . . . ?
C2 C3 C4 C6 -0.2(4) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C6 C7 1.1(4) . . . . ?
C5 C4 C6 C7 -178.5(3) . . . . ?
C4 C6 C7 C1 -0.8(4) . . . . ?
C4 C6 C7 C8 175.3(2) . . . . ?
O1 C1 C7 C6 179.1(2) . . . . ?
C2 C1 C7 C6 -0.4(3) . . . . ?
O1 C1 C7 C8 3.0(3) . . . . ?
C2 C1 C7 C8 -176.5(2) . . . . ?
C15 N1 C8 N2 0.0(3) . . . . ?
Zn1 N1 C8 N2 166.93(15) . . . . ?
C15 N1 C8 C7 176.5(2) . . . . ?
Zn1 N1 C8 C7 -16.6(3) . . . . ?
C16 N2 C8 N1 0.1(3) . . . . ?
C9 N2 C8 N1 -163.7(2) . . . . ?
C16 N2 C8 C7 -176.5(2) . . . . ?
C9 N2 C8 C7 19.8(4) . . . . ?
C6 C7 C8 N1 -140.8(2) . . . . ?
C1 C7 C8 N1 35.2(3) . . . . ?
C6 C7 C8 N2 35.2(3) . . . . ?
C1 C7 C8 N2 -148.7(2) . . . . ?
C8 N2 C9 C14 -115.0(4) . . . . ?
C16 N2 C9 C14 83.6(4) . . . . ?
C8 N2 C9 C10 68.4(4) . . . . ?
C16 N2 C9 C10 -93.0(3) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
N2 C9 C10 C11 177.3(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C10 C9 C14 C13 -1.9(6) . . . . ?
N2 C9 C14 C13 -178.4(4) . . . . ?
C12 C13 C14 C9 2.5(8) . . . . ?
C8 N1 C15 C20 178.9(2) . . . . ?
Zn1 N1 C15 C20 13.5(4) . . . . ?
C8 N1 C15 C16 0.0(2) . . . . ?
Zn1 N1 C15 C16 -165.35(16) . . . . ?
C8 N2 C16 C15 -0.1(3) . . . . ?
C9 N2 C16 C15 164.9(2) . . . . ?
C8 N2 C16 C17 -179.2(3) . . . . ?
C9 N2 C16 C17 -14.2(4) . . . . ?
C20 C15 C16 N2 -179.0(2) . . . . ?
N1 C15 C16 N2 0.0(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
N1 C15 C16 C17 179.2(2) . . . . ?
N2 C16 C17 C18 178.3(3) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
N1 C15 C20 C19 -178.5(2) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
Zn1 O2 C21 C27 173.36(15) 2_655 . . . ?
Zn1 O2 C21 C27 -56.4(2) . . . . ?
Zn1 O2 C21 C22 -6.7(3) 2_655 . . . ?
Zn1 O2 C21 C22 123.6(2) . . . . ?
O2 C21 C22 C23 174.4(2) . . . . ?
C27 C21 C22 C23 -5.6(3) . . . . ?
O2 C21 C22 C42 -12.8(4) . . . . ?
C27 C21 C22 C42 167.2(2) . . . . ?
C21 C22 C23 C24 3.7(4) . . . . ?
C42 C22 C23 C24 -169.6(3) . . . . ?
C22 C23 C24 C26 0.4(5) . . . . ?
C22 C23 C24 C25 178.1(4) . . . . ?
C23 C24 C26 C27 -2.5(4) . . . . ?
C25 C24 C26 C27 179.8(3) . . . . ?
C24 C26 C27 C21 0.4(4) . . . . ?
C24 C26 C27 C28 176.3(3) . . . . ?
O2 C21 C27 C26 -176.3(2) . . . . ?
C22 C21 C27 C26 3.7(3) . . . . ?
O2 C21 C27 C28 7.7(3) . . . . ?
C22 C21 C27 C28 -172.3(2) . . . . ?
C35 N3 C28 N4 -1.6(2) . . . . ?
Zn1 N3 C28 N4 159.92(15) . . . . ?
C35 N3 C28 C27 175.3(2) . . . . ?
Zn1 N3 C28 C27 -23.2(3) . . . . ?
C40 N4 C28 N3 1.9(3) . . . . ?
C29 N4 C28 N3 -169.3(2) . . . . ?
C40 N4 C28 C27 -175.0(2) . . . . ?
C29 N4 C28 C27 13.7(4) . . . . ?
C26 C27 C28 N3 -136.7(2) . . . . ?
C21 C27 C28 N3 39.2(3) . . . . ?
C26 C27 C28 N4 39.8(3) . . . . ?
C21 C27 C28 N4 -144.2(2) . . . . ?
C28 N4 C29 C34 -133.1(3) . . . . ?
C40 N4 C29 C34 57.2(3) . . . . ?
C28 N4 C29 C30 48.8(3) . . . . ?
C40 N4 C29 C30 -120.9(3) . . . . ?
C34 C29 C30 C31 1.1(4) . . . . ?
N4 C29 C30 C31 179.2(3) . . . . ?
C29 C30 C31 C32 -2.1(5) . . . . ?
C30 C31 C32 C33 1.1(6) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C30 C29 C34 C33 0.7(4) . . . . ?
N4 C29 C34 C33 -177.4(3) . . . . ?
C32 C33 C34 C29 -1.6(5) . . . . ?
C28 N3 C35 C40 0.7(2) . . . . ?
Zn1 N3 C35 C40 -160.76(15) . . . . ?
C28 N3 C35 C36 179.2(2) . . . . ?
Zn1 N3 C35 C36 17.7(3) . . . . ?
N3 C35 C36 C37 -178.1(2) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C35 0.1(4) . . . . ?
C38 C39 C40 N4 177.2(2) . . . . ?
N3 C35 C40 C39 178.2(2) . . . . ?
C36 C35 C40 C39 -0.5(3) . . . . ?
N3 C35 C40 N4 0.4(2) . . . . ?
C36 C35 C40 N4 -178.2(2) . . . . ?
C28 N4 C40 C39 -178.8(2) . . . . ?
C29 N4 C40 C39 -7.3(4) . . . . ?
C28 N4 C40 C35 -1.4(2) . . . . ?
C29 N4 C40 C35 170.1(2) . . . . ?
C3 C2 C41 O3 10.9(5) . . . . ?
C1 C2 C41 O3 -168.4(3) . . . . ?
Zn1 O4 C42 C22 34.5(4) 2_655 . . . ?
C23 C22 C42 O4 168.3(3) . . . . ?
C21 C22 C42 O4 -4.6(4) . . . . ?
C52 N5 C51 C51 179(3) 2_756 . . 2_756 ?
C51 N5 C51 C52 -179(3) 2_756 . . 2_756 ?
C51 N5 C51 N5 -3(2) 2_756 . . 2_756 ?
C52 N5 C51 N5 176.8(15) 2_756 . . 2_756 ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064

