# 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_inu82
_database_code_depnum_ccdc_archive 'CCDC 2051912'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H16 N2'
_chemical_formula_sum            'C26 H16 N2'
_chemical_formula_weight         356.41
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0306(6)
_cell_length_b                   5.4848(3)
_cell_length_c                   13.9759(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.922(3)
_cell_angle_gamma                90
_cell_volume                     845.07(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.444
_cell_measurement_theta_min      3.401
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.7745.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.991
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1179
_reflns_number_total             1599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+0.1548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.97409(12) 0.2285(3) 0.42284(9) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.88778(14) 0.3902(3) 0.40038(11) 0.0288(4) Uani 1 1 d . . . . .
H1 H 0.8844 0.5347 0.4377 0.035 Uiso 1 1 calc R U . . .
C2 C 0.80234(14) 0.3613(3) 0.32590(11) 0.0278(4) Uani 1 1 d . . . . .
H2 H 0.7430 0.4839 0.3137 0.033 Uiso 1 1 calc R U . . .
C3 C 0.80369(13) 0.1530(3) 0.26921(10) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.89417(14) -0.0169(3) 0.29319(11) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.9002 -0.1632 0.2573 0.030 Uiso 1 1 calc R U . . .
C5 C 0.97466(14) 0.0269(3) 0.36879(11) 0.0280(4) Uani 1 1 d . . . . .
H5 H 1.0343 -0.0934 0.3835 0.034 Uiso 1 1 calc R U . . .
C6 C 0.71364(13) 0.1097(3) 0.18923(10) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.60930(13) 0.2531(3) 0.17843(10) 0.0228(4) Uani 1 1 d . . . . .
H7 H 0.5962 0.3809 0.2228 0.027 Uiso 1 1 calc R U . . .
C8 C 0.52408(13) 0.2134(3) 0.10421(10) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.54279(13) 0.0213(3) 0.03821(10) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.64787(13) -0.1273(3) 0.04879(10) 0.0217(4) Uani 1 1 d . . . . .
C11 C 0.73113(13) -0.0792(3) 0.12358(11) 0.0236(4) Uani 1 1 d . . . . .
H11 H 0.8019 -0.1773 0.1303 0.028 Uiso 1 1 calc R U . . .
C12 C 0.41738(13) 0.3619(3) 0.09097(11) 0.0246(4) Uani 1 1 d . . . . .
H12 H 0.4040 0.4918 0.1343 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33587(14) 0.3215(3) 0.01867(11) 0.0256(4) Uani 1 1 d . . . . .
H13 H 0.2664 0.4232 0.0122 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.331(2) . ?
N1 C5 1.339(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 C4 1.398(2) . ?
C3 C6 1.489(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(2) . ?
C6 C11 1.402(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(2) . ?
C8 C9 1.420(2) . ?
C8 C12 1.438(2) . ?
C9 C9 1.421(3) 3_655 ?
C9 C10 1.421(2) . ?
C10 C11 1.393(2) . ?
C10 C13 1.438(2) 3_655 ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.348(2) . ?
C13 C10 1.437(2) 3_655 ?
C13 H13 0.9500 . ?

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 N1 C5 115.71(13) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.23(15) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.04(15) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 115.61(14) . . ?
C2 C3 C6 122.62(14) . . ?
C4 C3 C6 121.76(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.24(15) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 124.16(15) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 C3 121.15(14) . . ?
C7 C6 C11 118.44(14) . . ?
C11 C6 C3 120.41(14) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.65(14) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 119.37(14) . . ?
C7 C8 C12 122.42(14) . . ?
C9 C8 C12 118.21(13) . . ?
C8 C9 C9 120.21(17) . 3_655 ?
C8 C9 C10 119.61(13) . . ?
C10 C9 C9 120.18(17) . 3_655 ?
C9 C10 C13 118.43(13) . 3_655 ?
C11 C10 C9 118.96(14) . . ?
C11 C10 C13 122.61(14) . 3_655 ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 121.97(14) . . ?
C10 C11 H11 119.0 . . ?
C8 C12 H12 119.1 . . ?
C13 C12 C8 121.71(14) . . ?
C13 C12 H12 119.1 . . ?
C10 C13 H13 119.4 3_655 . ?
C12 C13 C10 121.25(14) . 3_655 ?
C12 C13 H13 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(3) . . . . ?
C1 N1 C5 C4 0.9(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C3 C6 179.15(14) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C6 C7 -12.4(2) . . . . ?
C2 C3 C6 C11 168.47(14) . . . . ?
C3 C4 C5 N1 -0.7(2) . . . . ?
C3 C6 C7 C8 -179.62(13) . . . . ?
C3 C6 C11 C10 178.99(13) . . . . ?
C4 C3 C6 C7 166.36(14) . . . . ?
C4 C3 C6 C11 -12.7(2) . . . . ?
C5 N1 C1 C2 -0.5(2) . . . . ?
C6 C3 C4 C5 -178.80(14) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
C6 C7 C8 C12 -178.84(14) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C7 C8 C9 C9 -179.71(16) . . . 3_655 ?
C7 C8 C9 C10 0.0(2) . . . . ?
C7 C8 C12 C13 179.86(15) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C8 C9 C10 C13 179.60(13) . . . 3_655 ?
C8 C12 C13 C10 -0.1(2) . . . 3_655 ?
C9 C8 C12 C13 0.5(2) . . . . ?
C9 C9 C10 C11 179.09(16) 3_655 . . . ?
C9 C9 C10 C13 -0.7(2) 3_655 . . 3_655 ?
C9 C10 C11 C6 0.7(2) . . . . ?
C11 C6 C7 C8 -0.5(2) . . . . ?
C12 C8 C9 C9 -0.3(2) . . . 3_655 ?
C12 C8 C9 C10 179.44(13) . . . . ?
C13 C10 C11 C6 -179.54(14) 3_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_inu62-3
_database_code_depnum_ccdc_archive 'CCDC 2051913'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C140 H88 N12 Zn2, 2(C3 N O), 2(C3 H7 N O)'
_chemical_formula_sum            'C152 H102 N16 O4 Zn2'
_chemical_formula_weight         2347.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.2278(13)
_cell_length_b                   20.3428(14)
_cell_length_c                   20.3837(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.889(6)
_cell_angle_gamma                90
_cell_volume                     5899.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8688
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.035
_cell_measurement_theta_min      2.332
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.5561.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38331
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.690
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             6068
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.074
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1412
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²+190.8862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3535
_refine_ls_wR_factor_ref         0.3713
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C43
 1.4 with sigma of 0.02
 N6-C42 = N5-C41 = N6-C44 = N5-C40 = N6-C43 = N5-C39
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C42 \\sim N6 \\sim C44 \\sim C43: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C39) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: C38(0.75) H38(0.75) C24(0.75) H24(0.75) C23(0.75) H23(0.75)
 C37(0.75) H37(0.75) C24A(0.25) H24A(0.25) C23A(0.25) H23A(0.25) C37A(0.25)
 H37A(0.25) C38A(0.25) H38A(0.25) C42(0.5) N6(0.5) C39(0.5) H39(0.5) O1(0.5)
 O2(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) N5(0.5) C44(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) H41C(0.5) C43(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C7(H7), C15(H15), C12(H12), C18(H18), C27(H27), C8(H8),
 C29(H29), C30(H30), C22(H22), C34(H34), C21(H21), C20(H20), C16(H16), C14(H14),
  C19(H19), C38(H38), C24(H24), C23(H23), C13(H13), C37(H37), C24A(H24A),
 C23A(H23A), C37A(H37A), C38A(H38A), C39(H39)
5.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.0000 0.62751(6) 0.2500 0.0194(4) Uani 1 2 d S T P . .
N3 N 0.0000 0.5125(5) 0.2500 0.029(2) Uani 1 2 d S T P . .
N2 N 0.0516(4) 0.6268(3) 0.3574(4) 0.0222(14) Uani 1 1 d . . . . .
N1 N -0.1360(4) 0.6279(3) 0.2491(4) 0.0228(14) Uani 1 1 d . . . . .
N4 N 0.0000 -0.2569(4) 0.2500 0.025(2) Uani 1 2 d S T P . .
C3 C -0.2625(5) 0.6251(4) 0.2833(5) 0.0292(18) Uani 1 1 d . . . . .
H3 H -0.2987 0.6234 0.3128 0.035 Uiso 1 1 calc R U . . .
C11 C -0.1414(6) 0.6146(4) 0.4312(5) 0.0294(18) Uani 1 1 d . . . . .
C25 C 0.0000 0.3738(6) 0.2500 0.028(2) Uani 1 2 d S T P . .
C2 C -0.2975(5) 0.6290(4) 0.2132(5) 0.0267(17) Uani 1 1 d . . . . .
H2 H -0.3620 0.6303 0.1841 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0638(7) 0.6204(4) 0.4731(5) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.0458 0.6156 0.5130 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3191(6) 0.6359(4) 0.4349(4) 0.0293(18) Uani 1 1 d . . . . .
C15 C -0.2069(7) 0.6615(6) 0.5123(5) 0.044(2) Uani 1 1 d . . . . .
H15 H -0.2191 0.6993 0.5349 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1597(5) 0.6241(4) 0.3076(4) 0.0219(16) Uani 1 1 d . . . . .
C12 C -0.1596(12) 0.5536(6) 0.4527(7) 0.071(4) Uani 1 1 d . . . . .
H12 H -0.1427 0.5154 0.4330 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3536(8) 0.6963(5) 0.4665(6) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.3162 0.7345 0.4504 0.068 Uiso 1 1 calc R U . . .
C27 C -0.0296(6) 0.2660(4) 0.1870(5) 0.0275(18) Uani 1 1 d . . . . .
H27 H -0.0494 0.2895 0.1439 0.033 Uiso 1 1 calc R U . B .
C35 C 0.0000 -0.0461(6) 0.2500 0.027(3) Uani 1 2 d S T P . .
C36 C 0.0000 -0.1190(5) 0.2500 0.023(2) Uani 1 2 d S TU P . .
C8 C 0.1531(7) 0.6264(5) 0.4741(5) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.2091 0.6280 0.5144 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0985(5) 0.6205(4) 0.3759(4) 0.0235(16) Uani 1 1 d . . . . .
C6 C 0.0007(5) 0.6229(4) 0.4007(4) 0.0250(17) Uani 1 1 d . . . . .
C29 C -0.0622(6) 0.1599(4) 0.1210(5) 0.0284(18) Uani 1 1 d . . . . .
H29 H -0.0834 0.1828 0.0775 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0620(7) 0.0936(4) 0.1209(5) 0.0301(19) Uani 1 1 d . . . . .
H30 H -0.0828 0.0706 0.0775 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2227(5) 0.6317(4) 0.3791(5) 0.0242(17) Uani 1 1 d . . . . .
C22 C 0.3753(6) 0.5827(4) 0.4579(5) 0.0301(19) Uani 1 1 d . . . . .
H22 H 0.3540 0.5410 0.4374 0.036 Uiso 1 1 calc R U . . .
C31 C -0.0309(6) 0.0575(4) 0.1857(5) 0.0275(18) Uani 1 1 d . . . . .
C9 C 0.1459(5) 0.6295(4) 0.4024(5) 0.0258(17) Uani 1 1 d . . . . .
C34 C -0.0303(6) -0.0117(4) 0.1870(5) 0.0260(18) Uani 1 1 d . . . . .
H34 H -0.0511 -0.0353 0.1439 0.031 Uiso 1 1 calc R U . A .
C1 C -0.2168(5) 0.6306(4) 0.1905(4) 0.0220(16) Uani 1 1 d . . . . .
C28 C -0.0309(5) 0.1970(4) 0.1857(5) 0.0228(17) Uani 1 1 d . . . . .
C21 C 0.4639(7) 0.5874(5) 0.5112(5) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.5016 0.5492 0.5267 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4960(8) 0.6472(6) 0.5409(6) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.5569 0.6510 0.5760 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0000 0.3008(5) 0.2500 0.025(2) Uani 1 2 d S T P B .
C16 C -0.1670(7) 0.6689(5) 0.4615(5) 0.040(2) Uani 1 1 d . . . . .
H16 H -0.1569 0.7119 0.4472 0.049 Uiso 1 1 calc R U . . .
C14 C -0.2291(10) 0.6009(7) 0.5305(6) 0.066(4) Uani 1 1 d . . . . .
H14 H -0.2624 0.5962 0.5618 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4388(10) 0.7027(6) 0.5193(7) 0.065(4) Uani 1 1 d . . . . .
H19 H 0.4587 0.7441 0.5411 0.077 Uiso 1 1 calc R U . . .
C38 C -0.0592(9) -0.2208(5) 0.1976(6) 0.035(3) Uani 0.75 1 d . . P A 1
H38 H -0.1026 -0.2436 0.1590 0.042 Uiso 0.75 1 calc R U P A 1
C24 C 0.0561(10) 0.4130(6) 0.3078(7) 0.039(3) Uani 0.75 1 d . U P B 1
H24 H 0.0960 0.3917 0.3492 0.047 Uiso 0.75 1 calc R U P B 1
C23 C 0.0541(12) 0.4815(6) 0.3053(7) 0.046(4) Uani 0.75 1 d . . P B 1
H23 H 0.0930 0.5058 0.3448 0.055 Uiso 0.75 1 calc R U P B 1
C13 C -0.2015(14) 0.5465(7) 0.5020(8) 0.093(6) Uani 1 1 d . . . . .
H13 H -0.2116 0.5038 0.5166 0.112 Uiso 1 1 calc R U . . .
C37 C -0.0617(10) -0.1518(6) 0.1958(6) 0.035(3) Uani 0.75 1 d . . P A 1
H37 H -0.1057 -0.1290 0.1575 0.042 Uiso 0.75 1 calc R U P A 1
C24A C -0.004(2) 0.4051(17) 0.3038(19) 0.025(7) Uani 0.25 1 d . U P B 2
H24A H -0.0088 0.3807 0.3422 0.030 Uiso 0.25 1 calc R U P B 2
C23A C -0.003(2) 0.4733(17) 0.3074(17) 0.023(7) Uani 0.25 1 d . U P B 2
H23A H -0.0041 0.4942 0.3488 0.027 Uiso 0.25 1 calc R U P B 2
C37A C 0.005(2) -0.1590(17) 0.194(2) 0.030(7) Uani 0.25 1 d . U P A 2
H37A H 0.0079 -0.1389 0.1532 0.036 Uiso 0.25 1 calc R U P A 2
C38A C 0.004(3) -0.2300(18) 0.1992(19) 0.030(7) Uani 0.25 1 d . U P A 2
H38A H 0.0081 -0.2557 0.1613 0.035 Uiso 0.25 1 calc R U P A 2
C42 C 0.2868(16) 0.4356(13) 0.2899(13) 0.045(6) Uani 0.5 1 d D U P C 1
N6 N 0.262(3) 0.3841(17) 0.2454(19) 0.097(12) Uani 0.5 1 d D U P C 1
C39 C 0.252(3) 0.3131(15) 0.2913(15) 0.040(8) Uani 0.5 1 d D U P D 2
H39 H 0.2383 0.2685 0.2779 0.048 Uiso 0.5 1 calc R U P D 2
O1 O 0.2826(11) 0.3250(9) 0.3502(9) 0.057(4) Uani 0.5 1 d . . P D 2
O2 O 0.3278(11) 0.4300(9) 0.3498(9) 0.059(4) Uani 0.5 1 d . U P C 1
C40 C 0.192(3) 0.345(2) 0.1702(12) 0.105(12) Uani 0.5 1 d D U P D 2
H40A H 0.1910 0.2976 0.1627 0.158 Uiso 0.5 1 calc R U P D 2
H40B H 0.2271 0.3665 0.1439 0.158 Uiso 0.5 1 calc R U P D 2
H40C H 0.1277 0.3622 0.1539 0.158 Uiso 0.5 1 calc R U P D 2
N5 N 0.2350(13) 0.3585(12) 0.2401(8) 0.045(5) Uani 0.5 1 d D . P D 2
C44 C 0.239(6) 0.398(4) 0.176(2) 0.20(3) Uani 0.5 1 d D U P C 1
C41 C 0.255(2) 0.4242(12) 0.2532(16) 0.061(8) Uani 0.5 1 d D . P D 2
H41A H 0.1968 0.4498 0.2343 0.091 Uiso 0.5 1 calc R U P D 2
H41B H 0.2989 0.4383 0.2305 0.091 Uiso 0.5 1 calc R U P D 2
H41C H 0.2835 0.4314 0.3039 0.091 Uiso 0.5 1 calc R U P D 2
C43 C 0.257(3) 0.3234(19) 0.273(2) 0.058(9) Uani 0.5 1 d D U P C 1
C33 C 0.0000 0.1584(5) 0.2500 0.0145(19) Uani 1 2 d S TU P . .
C32 C 0.0000 0.0879(5) 0.2500 0.022(2) Uani 1 2 d S TU 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 N3 2.340(10) . ?
Zn1 N2 2.046(7) 2 ?
Zn1 N2 2.046(7) . ?
Zn1 N1 2.065(6) . ?
Zn1 N1 2.065(6) 2 ?
Zn1 N4 2.351(9) 1_565 ?
N3 C23 1.299(13) . ?
N3 C23 1.299(13) 2 ?
N3 C23A 1.43(3) 2 ?
N3 C23A 1.43(3) . ?
N2 C6 1.367(10) . ?
N2 C9 1.402(10) . ?
N1 C4 1.365(10) . ?
N1 C1 1.376(10) . ?
N4 Zn1 2.352(9) 1_545 ?
N4 C38 1.343(11) . ?
N4 C38 1.344(11) 2 ?
N4 C38A 1.19(4) 2 ?
N4 C38A 1.19(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.337(12) . ?
C3 C4 1.465(10) . ?
C11 C12 1.377(15) . ?
C11 C5 1.495(11) . ?
C11 C16 1.388(13) . ?
C25 C26 1.484(16) . ?
C25 C24 1.426(14) 2 ?
C25 C24 1.426(14) . ?
C25 C24A 1.29(3) 2 ?
C25 C24A 1.29(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.460(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(14) . ?
C7 C6 1.447(13) . ?
C17 C18 1.401(13) . ?
C17 C10 1.505(11) . ?
C17 C22 1.356(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(14) . ?
C15 C14 1.364(17) . ?
C4 C5 1.375(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(11) . ?
C27 C26 1.394(10) . ?
C35 C36 1.483(15) . ?
C35 C34 1.390(10) . ?
C35 C34 1.390(10) 2 ?
C36 C37 1.345(12) . ?
C36 C37 1.344(12) 2 ?
C36 C37A 1.42(4) 2 ?
C36 C37A 1.42(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(13) . ?
C5 C6 1.413(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.349(11) . ?
C29 C28 1.445(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.436(12) . ?
C10 C9 1.413(10) . ?
C10 C1 1.388(12) 2 ?
C22 H22 0.9500 . ?
C22 C21 1.402(13) . ?
C31 C34 1.407(11) . ?
C31 C32 1.372(10) . ?
C34 H34 0.9500 . ?
C1 C10 1.388(12) 2 ?
C28 C33 1.454(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.369(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(16) . ?
C26 C27 1.394(10) 2 ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.383(19) . ?
C19 H19 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.404(15) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(17) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C37 H37 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.39(5) . ?
C23A H23A 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.45(5) . ?
C38A H38A 0.9500 . ?
C42 N6 1.349(19) . ?
C42 O2 1.16(3) . ?
N6 C44 1.36(2) . ?
N6 C43 1.371(14) . ?
C39 H39 0.9500 . ?
C39 O1 1.15(3) . ?
C39 N5 1.349(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N5 1.365(18) . ?
N5 C41 1.376(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C33 C28 1.454(10) 2 ?
C33 C32 1.434(14) . ?
C32 C31 1.372(10) 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
N3 Zn1 N4 180.0 . 1_565 ?
N2 Zn1 N3 89.57(18) . . ?
N2 Zn1 N3 89.57(18) 2 . ?
N2 Zn1 N2 179.1(4) . 2 ?
N2 Zn1 N1 89.4(3) . 2 ?
N2 Zn1 N1 89.4(3) 2 . ?
N2 Zn1 N1 90.7(3) . . ?
N2 Zn1 N1 90.7(3) 2 2 ?
N2 Zn1 N4 90.43(18) . 1_565 ?
N2 Zn1 N4 90.43(18) 2 1_565 ?
N1 Zn1 N3 90.21(19) 2 . ?
N1 Zn1 N3 90.22(19) . . ?
N1 Zn1 N1 179.6(4) 2 . ?
N1 Zn1 N4 89.79(19) 2 1_565 ?
N1 Zn1 N4 89.78(19) . 1_565 ?
C23 N3 Zn1 119.0(7) . . ?
C23 N3 Zn1 119.0(7) 2 . ?
C23 N3 C23 121.9(13) . 2 ?
C23A N3 Zn1 123.9(14) 2 . ?
C23A N3 Zn1 123.9(14) . . ?
C23A N3 C23A 112(3) 2 . ?
C6 N2 Zn1 126.9(5) . . ?
C6 N2 C9 105.3(6) . . ?
C9 N2 Zn1 127.8(5) . . ?
C4 N1 Zn1 124.6(5) . . ?
C4 N1 C1 109.1(6) . . ?
C1 N1 Zn1 126.3(5) . . ?
C38 N4 Zn1 123.1(6) 2 1_545 ?
C38 N4 Zn1 123.1(6) . 1_545 ?
C38 N4 C38 113.7(11) . 2 ?
C38A N4 Zn1 117.2(18) . 1_545 ?
C38A N4 Zn1 117.2(18) 2 1_545 ?
C38A N4 C38A 126(4) 2 . ?
C2 C3 H3 125.3 . . ?
C2 C3 C4 109.4(7) . . ?
C4 C3 H3 125.3 . . ?
C12 C11 C5 120.2(8) . . ?
C12 C11 C16 117.1(9) . . ?
C16 C11 C5 122.7(8) . . ?
C24 C25 C26 124.0(6) . . ?
C24 C25 C26 124.0(6) 2 . ?
C24 C25 C24 112.0(12) 2 . ?
C24A C25 C26 119.6(17) 2 . ?
C24A C25 C26 119.6(17) . . ?
C24A C25 C24A 121(3) . 2 ?
C3 C2 H2 126.8 . . ?
C3 C2 C1 106.3(7) . . ?
C1 C2 H2 126.8 . . ?
C8 C7 H7 126.0 . . ?
C8 C7 C6 108.0(9) . . ?
C6 C7 H7 126.0 . . ?
C18 C17 C10 120.1(8) . . ?
C22 C17 C18 117.0(8) . . ?
C22 C17 C10 122.9(8) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(10) . . ?
N1 C4 C3 106.7(7) . . ?
N1 C4 C5 126.4(7) . . ?
C5 C4 C3 126.9(7) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(12) . . ?
C13 C12 H12 119.2 . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.8(10) . . ?
C19 C18 H18 118.6 . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.5(8) . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 C36 120.2(5) 2 . ?
C34 C35 C34 119.5(11) 2 . ?
C37 C36 C35 119.8(6) 2 . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 C37 120.5(12) 2 . ?
C37A C36 C35 125.0(15) . . ?
C37A C36 C35 125.0(15) 2 . ?
C37A C36 C37A 110(3) . 2 ?
C7 C8 H8 127.0 . . ?
C7 C8 C9 106.1(8) . . ?
C9 C8 H8 127.0 . . ?
C4 C5 C11 116.5(7) . . ?
C4 C5 C6 127.7(7) . . ?
C6 C5 C11 115.7(8) . . ?
N2 C6 C7 109.7(7) . . ?
N2 C6 C5 123.5(8) . . ?
C5 C6 C7 126.8(8) . . ?
C30 C29 H29 119.2 . . ?
C30 C29 C28 121.5(8) . . ?
C28 C29 H29 119.2 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(8) . . ?
C31 C30 H30 119.7 . . ?
C9 C10 C17 116.7(8) . . ?
C1 C10 C17 117.6(7) 2 . ?
C1 C10 C9 125.7(8) 2 . ?
C17 C22 H22 119.1 . . ?
C17 C22 C21 121.9(9) . . ?
C21 C22 H22 119.1 . . ?
C34 C31 C30 121.7(8) . . ?
C32 C31 C30 122.5(8) . . ?
C32 C31 C34 115.8(8) . . ?
N2 C9 C8 110.8(7) . . ?
N2 C9 C10 124.0(8) . . ?
C10 C9 C8 125.1(8) . . ?
C35 C34 C31 121.2(8) . . ?
C35 C34 H34 119.4 . . ?
C31 C34 H34 119.4 . . ?
N1 C1 C2 108.5(7) . . ?
N1 C1 C10 126.8(7) . 2 ?
C10 C1 C2 124.7(7) 2 . ?
C27 C28 C29 122.4(8) . . ?
C27 C28 C33 121.7(8) . . ?
C29 C28 C33 115.9(7) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(10) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(9) . . ?
C19 C20 H20 120.2 . . ?
C27 C26 C25 120.6(5) 2 . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 C27 118.9(10) 2 . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(10) . . ?
C15 C16 H16 119.5 . . ?
C15 C14 H14 121.1 . . ?
C15 C14 C13 117.8(11) . . ?
C13 C14 H14 121.1 . . ?
C18 C19 C20 118.9(10) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N4 C38 H38 117.6 . . ?
N4 C38 C37 124.9(10) . . ?
C37 C38 H38 117.6 . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 122.0(11) . . ?
C23 C24 H24 119.0 . . ?
N3 C23 C24 121.0(11) . . ?
N3 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C12 C13 C14 120.9(12) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C36 C37 C38 118.0(10) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C25 C24A H24A 118.8 . . ?
C25 C24A C23A 122(3) . . ?
C23A C24A H24A 118.8 . . ?
N3 C23A H23A 119.4 . . ?
C24A C23A N3 121(3) . . ?
C24A C23A H23A 119.4 . . ?
C36 C37A H37A 119.5 . . ?
C36 C37A C38A 121(3) . . ?
C38A C37A H37A 119.5 . . ?
N4 C38A C37A 121(3) . . ?
N4 C38A H38A 119.4 . . ?
C37A C38A H38A 119.4 . . ?
O2 C42 N6 123(3) . . ?
C42 N6 C44 116(5) . . ?
C42 N6 C43 118(3) . . ?
C44 N6 C43 126(5) . . ?
O1 C39 H39 118.0 . . ?
O1 C39 N5 124(3) . . ?
N5 C39 H39 118.0 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
C39 N5 C40 124(3) . . ?
C39 N5 C41 123(2) . . ?
C40 N5 C41 113(3) . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C33 C28 114.6(9) 2 . ?
C32 C33 C28 122.7(5) . . ?
C32 C33 C28 122.7(5) . 2 ?
C31 C32 C31 126.5(11) . 2 ?
C31 C32 C33 116.8(5) 2 . ?
C31 C32 C33 116.8(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 N3 C23 C24 179.7(12) . . . . ?
Zn1 N3 C23A C24A 179(2) . . . . ?
Zn1 N2 C6 C7 177.1(5) . . . . ?
Zn1 N2 C6 C5 -1.8(11) . . . . ?
Zn1 N2 C9 C8 -178.7(6) . . . . ?
Zn1 N2 C9 C10 -1.6(11) . . . . ?
Zn1 N1 C4 C3 -179.3(5) . . . . ?
Zn1 N1 C4 C5 1.0(11) . . . . ?
Zn1 N1 C1 C2 179.3(5) . . . . ?
Zn1 N1 C1 C10 2.0(11) . . . 2 ?
Zn1 N4 C38 C37 179.7(11) 1_545 . . . ?
Zn1 N4 C38A C37A 180(3) 1_545 . . . ?
N1 C4 C5 C11 -178.2(7) . . . . ?
N1 C4 C5 C6 3.2(13) . . . . ?
N4 C38 C37 C36 1(2) . . . . ?
C3 C2 C1 N1 -0.2(9) . . . . ?
C3 C2 C1 C10 177.1(8) . . . 2 ?
C3 C4 C5 C11 2.2(12) . . . . ?
C3 C4 C5 C6 -176.4(8) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C11 C5 C6 N2 178.6(7) . . . . ?
C11 C5 C6 C7 -0.2(12) . . . . ?
C25 C24 C23 N3 1(2) . . . . ?
C25 C24A C23A N3 2(5) . . . . ?
C2 C3 C4 N1 0.4(10) . . . . ?
C2 C3 C4 C5 -180.0(8) . . . . ?
C7 C8 C9 N2 1.1(10) . . . . ?
C7 C8 C9 C10 -175.9(8) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C17 C10 C9 N2 178.9(7) . . . . ?
C17 C10 C9 C8 -4.5(12) . . . . ?
C17 C22 C21 C20 -0.6(15) . . . . ?
C15 C14 C13 C12 -5(3) . . . . ?
C4 N1 C1 C2 0.4(9) . . . . ?
C4 N1 C1 C10 -176.8(8) . . . 2 ?
C4 C3 C2 C1 -0.1(10) . . . . ?
C4 C5 C6 N2 -2.8(13) . . . . ?
C4 C5 C6 C7 178.5(8) . . . . ?
C12 C11 C5 C4 90.5(12) . . . . ?
C12 C11 C5 C6 -90.7(12) . . . . ?
C12 C11 C16 C15 1.4(16) . . . . ?
C18 C17 C10 C9 -80.2(12) . . . . ?
C18 C17 C10 C1 99.6(11) . . . 2 ?
C18 C17 C22 C21 0.3(14) . . . . ?
C27 C28 C33 C28 0.5(5) . . . 2 ?
C27 C28 C33 C32 -179.5(5) . . . . ?
C35 C36 C37 C38 179.7(10) . . . . ?
C35 C36 C37A C38A 180(2) . . . . ?
C36 C35 C34 C31 -180.0(5) . . . . ?
C36 C37A C38A N4 0(5) . . . . ?
C8 C7 C6 N2 3.2(10) . . . . ?
C8 C7 C6 C5 -177.9(8) . . . . ?
C5 C11 C12 C13 -178.2(14) . . . . ?
C5 C11 C16 C15 179.7(9) . . . . ?
C6 N2 C9 C8 0.8(9) . . . . ?
C6 N2 C9 C10 177.8(7) . . . . ?
C6 C7 C8 C9 -2.5(10) . . . . ?
C29 C30 C31 C34 179.8(8) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C29 C28 C33 C28 -179.8(7) . . . 2 ?
C29 C28 C33 C32 0.2(7) . . . . ?
C30 C29 C28 C27 179.4(8) . . . . ?
C30 C29 C28 C33 -0.3(11) . . . . ?
C30 C31 C34 C35 180.0(7) . . . . ?
C30 C31 C32 C31 180.0(9) . . . 2 ?
C30 C31 C32 C33 0.0(9) . . . . ?
C10 C17 C18 C19 177.2(12) . . . . ?
C10 C17 C22 C21 -178.4(8) . . . . ?
C22 C17 C18 C19 -1.6(19) . . . . ?
C22 C17 C10 C9 98.5(10) . . . . ?
C22 C17 C10 C1 -81.7(10) . . . 2 ?
C22 C21 C20 C19 2.0(18) . . . . ?
C9 N2 C6 C7 -2.4(9) . . . . ?
C9 N2 C6 C5 178.7(7) . . . . ?
C34 C35 C36 C37 -27.7(8) . . . . ?
C34 C35 C36 C37 152.3(8) . . . 2 ?
C34 C35 C36 C37 152.3(8) 2 . . . ?
C34 C35 C36 C37 -27.7(8) 2 . . 2 ?
C34 C35 C36 C37A -155.7(17) 2 . . . ?
C34 C35 C36 C37A 24.3(17) 2 . . 2 ?
C34 C35 C36 C37A -155.7(17) . . . 2 ?
C34 C35 C36 C37A 24.3(17) . . . . ?
C34 C35 C34 C31 0.0(5) 2 . . . ?
C34 C31 C32 C31 0.0(5) . . . 2 ?
C34 C31 C32 C33 -180.0(5) . . . . ?
C1 N1 C4 C3 -0.5(9) . . . . ?
C1 N1 C4 C5 179.9(8) . . . . ?
C1 C10 C9 N2 -0.9(13) 2 . . . ?
C1 C10 C9 C8 175.7(8) 2 . . . ?
C28 C27 C26 C25 -179.5(5) . . . . ?
C28 C27 C26 C27 0.5(5) . . . 2 ?
C28 C29 C30 C31 0.3(13) . . . . ?
C28 C33 C32 C31 -180.0(5) . . . 2 ?
C28 C33 C32 C31 180.0(5) 2 . . . ?
C28 C33 C32 C31 0.0(5) 2 . . 2 ?
C28 C33 C32 C31 0.0(5) . . . . ?
C21 C20 C19 C18 -3(2) . . . . ?
C26 C25 C24 C23 179.7(12) . . . . ?
C26 C25 C24A C23A 179(2) . . . . ?
C26 C27 C28 C29 179.4(6) . . . . ?
C26 C27 C28 C33 -1.0(10) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
C16 C11 C5 C4 -87.8(11) . . . . ?
C16 C11 C5 C6 91.0(10) . . . . ?
C16 C15 C14 C13 7(2) . . . . ?
C14 C15 C16 C11 -5.0(16) . . . . ?
C38 N4 C38 C37 -0.3(11) 2 . . . ?
C38 N4 C38A C37A 69(3) . . . . ?
C38 N4 C38A C37A -43(4) 2 . . . ?
C24 C25 C26 C27 -158.1(9) . . . . ?
C24 C25 C26 C27 -158.1(9) 2 . . 2 ?
C24 C25 C26 C27 21.9(9) . . . 2 ?
C24 C25 C26 C27 21.9(9) 2 . . . ?
C24 C25 C24 C23 -0.3(12) 2 . . . ?
C24 C25 C24A C23A -39(3) 2 . . . ?
C24 C25 C24A C23A 70(3) . . . . ?
C23 N3 C23 C24 -0.3(12) 2 . . . ?
C23 N3 C23A C24A -86(3) . . . . ?
C23 N3 C23A C24A 38(3) 2 . . . ?
C37 C36 C37 C38 -0.3(10) 2 . . . ?
C37 C36 C37A C38A 44(3) 2 . . . ?
C37 C36 C37A C38A -82(3) . . . . ?
C24A C25 C26 C27 156.2(18) . . . . ?
C24A C25 C26 C27 156.2(18) 2 . . 2 ?
C24A C25 C26 C27 -23.8(18) 2 . . . ?
C24A C25 C26 C27 -23.8(18) . . . 2 ?
C24A C25 C24 C23 -84(3) . . . . ?
C24A C25 C24 C23 39(2) 2 . . . ?
C24A C25 C24A C23A -1(2) 2 . . . ?
C23A N3 C23 C24 71(3) . . . . ?
C23A N3 C23 C24 -37(2) 2 . . . ?
C23A N3 C23A C24A -1(2) 2 . . . ?
C37A C36 C37 C38 -41(2) 2 . . . ?
C37A C36 C37 C38 69(2) . . . . ?
C37A C36 C37A C38A 0(2) 2 . . . ?
C38A N4 C38 C37 45(2) 2 . . . ?
C38A N4 C38 C37 -84(3) . . . . ?
C38A N4 C38A C37A 0(3) 2 . . . ?
O1 C39 N5 C40 -175(3) . . . . ?
O1 C39 N5 C41 2(5) . . . . ?
O2 C42 N6 C44 -162(5) . . . . ?
O2 C42 N6 C43 21(5) . . . . ?
C32 C31 C34 C35 -0.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
