# 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_MOMOTQEN-Cd(ClO4)2-220418-1
_database_code_depnum_ccdc_archive 'CCDC 2205441'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C44 H40 Cd Cl2 N6 O10'
_chemical_formula_moiety         'C44 H40 Cd Cl2 N6 O10'
_chemical_formula_weight         996.15
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.1523(6)
_cell_length_b                   16.5107(15)
_cell_length_c                   20.3375(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.160(3)
_cell_angle_gamma                90.0000
_cell_volume                     4069.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13162
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032.00
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.801

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            30977
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9310
_reflns_number_gt                8475
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0981
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9310
_refine_ls_number_parameters     569
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0502P)²+5.2135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cd1 Cd 0.27354(2) 0.16325(2) 0.83335(2) 0.02329(7) Uani 1 1 d . . . . .
Cl1 Cl 0.72189(7) 0.34549(4) 0.99455(4) 0.04197(17) Uani 1 1 d . . . . .
Cl2 Cl 0.39539(6) 0.40886(5) 0.65628(3) 0.04126(16) Uani 1 1 d . . . . .
O1 O 0.12280(16) 0.21372(13) 0.71651(10) 0.0414(5) Uani 1 1 d . . . . .
O2 O -0.00807(19) 0.30001(15) 0.66173(11) 0.0512(5) Uani 1 1 d . . . . .
O3 O 0.7646(3) 0.41884(17) 0.97265(13) 0.0763(9) Uani 1 1 d . . . . .
O4 O 0.7468(2) 0.28064(17) 0.95313(17) 0.0756(9) Uani 1 1 d . . . . .
O5 O 0.7574(5) 0.33484(18) 1.06072(19) 0.152(3) Uani 1 1 d . . . . .
O6 O 0.6066(3) 0.3513(3) 0.9920(3) 0.146(2) Uani 1 1 d . . . . .
O7 O 0.4337(2) 0.47251(17) 0.61694(12) 0.0639(7) Uani 1 1 d . . . . .
O8 O 0.2817(2) 0.39428(19) 0.63539(15) 0.0709(8) Uani 1 1 d . . . . .
O9 O 0.4075(3) 0.4348(2) 0.72303(12) 0.0803(9) Uani 1 1 d . . . . .
O10 O 0.4573(3) 0.33725(17) 0.6479(2) 0.0815(10) Uani 1 1 d . . . . .
N1 N 0.46154(17) 0.20232(13) 0.84396(11) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.3284(2) 0.15091(14) 0.94977(11) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.33855(19) 0.16969(12) 0.72697(10) 0.0278(4) Uani 1 1 d . . . . .
N4 N 0.27350(16) 0.30764(13) 0.85054(10) 0.0268(4) Uani 1 1 d . . . . .
N5 N 0.30482(17) 0.01906(13) 0.85380(10) 0.0284(4) Uani 1 1 d . . . . .
N6 N 0.11724(18) 0.13278(14) 0.89143(11) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.5087(2) 0.17926(19) 0.91097(15) 0.0390(6) Uani 1 1 d . . . . .
H1A H 0.578770 0.208866 0.921000 0.047 Uiso 1 1 calc R U . . .
H1B H 0.525362 0.120560 0.911799 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4306(2) 0.19819(18) 0.96286(14) 0.0376(6) Uani 1 1 d . . . . .
H2A H 0.465286 0.184340 1.006972 0.045 Uiso 1 1 calc R U . . .
H2B H 0.413245 0.256780 0.962243 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5140(2) 0.15698(17) 0.79288(15) 0.0361(6) Uani 1 1 d . . . . .
H3A H 0.526425 0.100494 0.807974 0.043 Uiso 1 1 calc R U . . .
H3B H 0.586816 0.181338 0.786377 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4464(2) 0.15628(15) 0.72857(14) 0.0334(6) Uani 1 1 d . . . . .
C5 C 0.5015(3) 0.1351(2) 0.67198(16) 0.0446(7) Uani 1 1 d . . . . .
H5 H 0.579613 0.130387 0.674327 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4416(3) 0.12172(19) 0.61509(16) 0.0472(7) Uani 1 1 d . . . . .
H6 H 0.477323 0.104382 0.577531 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2614(3) 0.11609(19) 0.55283(15) 0.0490(8) Uani 1 1 d . . . . .
H7 H 0.293343 0.094025 0.515516 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1523(3) 0.13111(19) 0.55036(14) 0.0485(8) Uani 1 1 d . . . . .
H8 H 0.108165 0.118594 0.511207 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1018(3) 0.16489(17) 0.60421(16) 0.0435(7) Uani 1 1 d . . . . .
H9 H 0.025159 0.176981 0.600515 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1645(3) 0.18048(17) 0.66282(14) 0.0372(6) Uani 1 1 d . . . . .
C11 C 0.2773(3) 0.16247(15) 0.66777(13) 0.0333(6) Uani 1 1 d . . . . .
C12 C 0.3274(3) 0.13289(17) 0.61015(13) 0.0405(7) Uani 1 1 d . . . . .
C13 C 0.0088(3) 0.2391(2) 0.70792(16) 0.0474(7) Uani 1 1 d . . . . .
H13A H -0.037479 0.191890 0.694059 0.057 Uiso 1 1 calc R U . . .
H13B H -0.015083 0.258298 0.750741 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0257(3) 0.3782(2) 0.6856(2) 0.0575(9) Uani 1 1 d . . . . .
H14A H 0.104903 0.377514 0.698554 0.069 Uiso 1 1 calc R U . . .
H14B H -0.015200 0.392225 0.723780 0.069 Uiso 1 1 calc R U . . .
H14C H 0.010412 0.418472 0.650695 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4688(2) 0.29004(16) 0.83174(14) 0.0340(5) Uani 1 1 d . . . . .
H15A H 0.475546 0.298560 0.784019 0.041 Uiso 1 1 calc R U . . .
H15B H 0.537258 0.310676 0.855327 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3731(2) 0.33988(15) 0.85237(12) 0.0281(5) Uani 1 1 d . . . . .
C17 C 0.3944(2) 0.42143(16) 0.86986(13) 0.0327(5) Uani 1 1 d . . . . .
H17 H 0.467437 0.442068 0.870905 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3100(2) 0.47033(16) 0.88520(13) 0.0322(5) Uani 1 1 d . . . . .
H18 H 0.323500 0.525359 0.896777 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1100(2) 0.48488(16) 0.90092(13) 0.0342(5) Uani 1 1 d . . . . .
H19 H 0.119761 0.540257 0.912631 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0081(2) 0.45079(17) 0.90076(14) 0.0363(6) Uani 1 1 d . . . . .
H20 H -0.052897 0.482534 0.912084 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0072(2) 0.36911(18) 0.88396(14) 0.0363(6) Uani 1 1 d . . . . .
H21 H -0.078375 0.345450 0.884810 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0796(2) 0.32312(16) 0.86633(14) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.067836 0.268097 0.854127 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1869(2) 0.35659(15) 0.86608(11) 0.0269(5) Uani 1 1 d . . . . .
C24 C 0.2020(2) 0.43849(15) 0.88375(11) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.3439(3) 0.06575(18) 0.96897(14) 0.0404(6) Uani 1 1 d . . . . .
H25A H 0.297540 0.054944 1.006068 0.048 Uiso 1 1 calc R U . . .
H25B H 0.421733 0.058741 0.985966 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3183(2) 0.00189(16) 0.91720(12) 0.0299(5) Uani 1 1 d . . . . .
C27 C 0.3137(2) -0.07825(17) 0.94187(14) 0.0377(6) Uani 1 1 d . . . . .
H27 H 0.323755 -0.087928 0.987962 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2951(3) -0.14089(18) 0.89970(15) 0.0419(7) Uani 1 1 d . . . . .
H28 H 0.291080 -0.194664 0.915968 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2645(2) -0.18799(17) 0.78424(16) 0.0409(6) Uani 1 1 d . . . . .
H29 H 0.259458 -0.242591 0.798433 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2551(2) -0.17084(17) 0.71858(16) 0.0403(7) Uani 1 1 d . . . . .
H30 H 0.243970 -0.213322 0.687301 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2619(2) -0.09031(17) 0.69719(14) 0.0364(6) Uani 1 1 d . . . . .
H31 H 0.255601 -0.078509 0.651351 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2776(2) -0.02854(16) 0.74194(13) 0.0330(5) Uani 1 1 d . . . . .
H32 H 0.281335 0.025746 0.726775 0.040 Uiso 1 1 calc R U . . .
C33 C 0.28808(19) -0.04453(15) 0.80985(12) 0.0282(5) Uani 1 1 d . . . . .
C34 C 0.2817(2) -0.12575(17) 0.83158(13) 0.0335(6) Uani 1 1 d . . . . .
C35 C 0.2358(2) 0.18680(19) 0.98240(13) 0.0374(6) Uani 1 1 d . . . . .
H35A H 0.238000 0.246447 0.977652 0.045 Uiso 1 1 calc R U . . .
H35B H 0.243919 0.173911 1.030047 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1263(2) 0.15578(17) 0.95363(13) 0.0354(6) Uani 1 1 d . . . . .
C37 C 0.0348(3) 0.1574(2) 0.99300(16) 0.0504(8) Uani 1 1 d . . . . .
H37 H 0.044171 0.171555 1.038343 0.061 Uiso 1 1 calc R U . . .
C38 C -0.0662(3) 0.1385(2) 0.96473(18) 0.0567(9) Uani 1 1 d . . . . .
H38 H -0.128840 0.142690 0.989875 0.068 Uiso 1 1 calc R U . . .
C39 C -0.1825(3) 0.0904(2) 0.86641(19) 0.0567(9) Uani 1 1 d . . . . .
H39 H -0.247437 0.093904 0.889595 0.068 Uiso 1 1 calc R U . . .
C40 C -0.1900(3) 0.0644(2) 0.80317(19) 0.0551(9) Uani 1 1 d . . . . .
H40 H -0.259695 0.050202 0.782147 0.066 Uiso 1 1 calc R U . . .
C41 C -0.0944(3) 0.0585(2) 0.76880(17) 0.0498(8) Uani 1 1 d . . . . .
H41 H -0.099622 0.039641 0.724545 0.060 Uiso 1 1 calc R U . . .
C42 C 0.0068(2) 0.07957(19) 0.79832(14) 0.0409(6) Uani 1 1 d . . . . .
H42 H 0.070944 0.074846 0.774549 0.049 Uiso 1 1 calc R U . . .
C43 C 0.0157(2) 0.10811(17) 0.86359(14) 0.0336(5) Uani 1 1 d . . . . .
C44 C -0.0799(2) 0.1126(2) 0.89871(16) 0.0451(7) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cd1 N3 2.359(2) . ?
Cd1 N6 2.363(2) . ?
Cd1 N1 2.369(2) . ?
Cd1 N4 2.409(2) . ?
Cd1 N2 2.421(2) . ?
Cd1 N5 2.442(2) . ?
Cl1 O5 1.394(3) . ?
Cl1 O6 1.402(4) . ?
Cl1 O3 1.403(3) . ?
Cl1 O4 1.409(3) . ?
Cl2 O10 1.418(3) . ?
Cl2 O7 1.420(3) . ?
Cl2 O9 1.421(3) . ?
Cl2 O8 1.436(3) . ?
O1 C10 1.353(4) . ?
O1 C13 1.445(4) . ?
O2 C13 1.381(4) . ?
O2 C14 1.428(5) . ?
N1 C3 1.463(3) . ?
N1 C15 1.473(3) . ?
N1 C1 1.489(4) . ?
N2 C25 1.468(4) . ?
N2 C35 1.471(4) . ?
N2 C2 1.475(4) . ?
N3 C4 1.327(4) . ?
N3 C11 1.374(3) . ?
N4 C16 1.320(3) . ?
N4 C23 1.382(3) . ?
N5 C26 1.319(3) . ?
N5 C33 1.384(3) . ?
N6 C36 1.318(3) . ?
N6 C43 1.382(3) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.493(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.417(4) . ?
C5 C6 1.340(5) . ?
C5 H5 0.9500 . ?
C6 C12 1.395(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.345(5) . ?
C7 C12 1.395(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C11 C12 1.444(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.509(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.412(3) . ?
C17 C18 1.359(4) . ?
C17 H17 0.9500 . ?
C18 C24 1.412(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.360(4) . ?
C19 C24 1.419(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.416(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(4) . ?
C25 C26 1.507(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.418(4) . ?
C27 C28 1.352(4) . ?
C27 H27 0.9500 . ?
C28 C34 1.406(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(5) . ?
C29 C34 1.413(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(4) . ?
C35 C36 1.505(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.416(4) . ?
C37 C38 1.354(5) . ?
C37 H37 0.9500 . ?
C38 C44 1.407(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(5) . ?
C39 C44 1.414(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.405(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.409(4) . ?

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 Cd1 N6 143.42(8) . . ?
N3 Cd1 N1 71.71(8) . . ?
N6 Cd1 N1 144.84(8) . . ?
N3 Cd1 N4 95.28(7) . . ?
N6 Cd1 N4 97.44(7) . . ?
N1 Cd1 N4 74.20(7) . . ?
N3 Cd1 N2 144.49(8) . . ?
N6 Cd1 N2 70.57(8) . . ?
N1 Cd1 N2 74.85(8) . . ?
N4 Cd1 N2 86.81(7) . . ?
N3 Cd1 N5 98.15(7) . . ?
N6 Cd1 N5 80.10(7) . . ?
N1 Cd1 N5 96.48(7) . . ?
N4 Cd1 N5 160.33(7) . . ?
N2 Cd1 N5 73.92(7) . . ?
O5 Cl1 O6 106.4(4) . . ?
O5 Cl1 O3 108.6(2) . . ?
O6 Cl1 O3 108.7(3) . . ?
O5 Cl1 O4 114.6(3) . . ?
O6 Cl1 O4 106.72(19) . . ?
O3 Cl1 O4 111.46(19) . . ?
O10 Cl2 O7 110.52(19) . . ?
O10 Cl2 O9 110.3(2) . . ?
O7 Cl2 O9 107.44(19) . . ?
O10 Cl2 O8 109.4(2) . . ?
O7 Cl2 O8 107.79(18) . . ?
O9 Cl2 O8 111.32(19) . . ?
C10 O1 C13 115.6(2) . . ?
C13 O2 C14 113.7(3) . . ?
C3 N1 C15 110.4(2) . . ?
C3 N1 C1 111.1(2) . . ?
C15 N1 C1 112.4(2) . . ?
C3 N1 Cd1 105.23(16) . . ?
C15 N1 Cd1 108.76(15) . . ?
C1 N1 Cd1 108.56(16) . . ?
C25 N2 C35 110.7(2) . . ?
C25 N2 C2 111.6(2) . . ?
C35 N2 C2 111.5(2) . . ?
C25 N2 Cd1 111.21(16) . . ?
C35 N2 Cd1 104.01(16) . . ?
C2 N2 Cd1 107.48(16) . . ?
C4 N3 C11 118.6(2) . . ?
C4 N3 Cd1 111.46(17) . . ?
C11 N3 Cd1 127.13(18) . . ?
C16 N4 C23 118.0(2) . . ?
C16 N4 Cd1 113.16(16) . . ?
C23 N4 Cd1 128.31(16) . . ?
C26 N5 C33 118.0(2) . . ?
C26 N5 Cd1 112.51(17) . . ?
C33 N5 Cd1 128.01(16) . . ?
C36 N6 C43 119.2(2) . . ?
C36 N6 Cd1 113.86(18) . . ?
C43 N6 Cd1 125.78(17) . . ?
N1 C1 C2 111.6(2) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.3(2) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 112.7(2) . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C5 123.1(3) . . ?
N3 C4 C3 120.0(2) . . ?
C5 C4 C3 116.8(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C12 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C12 C6 H6 119.5 . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C12 C7 H7 120.0 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O1 C10 C9 123.6(3) . . ?
O1 C10 C11 116.8(3) . . ?
C9 C10 C11 119.7(3) . . ?
N3 C11 C10 120.7(3) . . ?
N3 C11 C12 120.4(3) . . ?
C10 C11 C12 118.8(3) . . ?
C7 C12 C6 122.9(3) . . ?
C7 C12 C11 119.6(3) . . ?
C6 C12 C11 117.5(3) . . ?
O2 C13 O1 112.8(3) . . ?
O2 C13 H13A 109.0 . . ?
O1 C13 H13A 109.0 . . ?
O2 C13 H13B 109.0 . . ?
O1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 115.6(2) . . ?
N1 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
N4 C16 C17 122.9(2) . . ?
N4 C16 C15 119.7(2) . . ?
C17 C16 C15 117.3(2) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C24 119.3(2) . . ?
C17 C18 H18 120.3 . . ?
C24 C18 H18 120.3 . . ?
C20 C19 C24 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C24 C19 H19 119.7 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
N4 C23 C24 122.2(2) . . ?
N4 C23 C22 119.3(2) . . ?
C24 C23 C22 118.5(2) . . ?
C23 C24 C18 117.9(2) . . ?
C23 C24 C19 119.4(2) . . ?
C18 C24 C19 122.8(2) . . ?
N2 C25 C26 117.9(2) . . ?
N2 C25 H25A 107.8 . . ?
C26 C25 H25A 107.8 . . ?
N2 C25 H25B 107.8 . . ?
C26 C25 H25B 107.8 . . ?
H25A C25 H25B 107.2 . . ?
N5 C26 C27 122.8(2) . . ?
N5 C26 C25 122.5(2) . . ?
C27 C26 C25 114.7(2) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C34 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C34 C28 H28 120.3 . . ?
C30 C29 C34 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C34 C29 H29 119.5 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N5 C33 C32 119.4(2) . . ?
N5 C33 C34 121.7(2) . . ?
C32 C33 C34 118.8(2) . . ?
C28 C34 C29 122.9(3) . . ?
C28 C34 C33 118.1(3) . . ?
C29 C34 C33 119.0(3) . . ?
N2 C35 C36 111.8(2) . . ?
N2 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
N2 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
N6 C36 C37 122.3(3) . . ?
N6 C36 C35 118.8(2) . . ?
C37 C36 C35 118.8(3) . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C44 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C44 C38 H38 119.5 . . ?
C40 C39 C44 121.3(3) . . ?
C40 C39 H39 119.3 . . ?
C44 C39 H39 119.3 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
N6 C43 C42 119.4(2) . . ?
N6 C43 C44 121.4(3) . . ?
C42 C43 C44 119.1(3) . . ?
C38 C44 C43 117.0(3) . . ?
C38 C44 C39 124.1(3) . . ?
C43 C44 C39 118.8(3) . . ?

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
C3 N1 C1 C2 -157.6(2) . . . . ?
C15 N1 C1 C2 78.0(3) . . . . ?
Cd1 N1 C1 C2 -42.4(3) . . . . ?
C25 N2 C2 C1 76.2(3) . . . . ?
C35 N2 C2 C1 -159.4(2) . . . . ?
Cd1 N2 C2 C1 -46.0(3) . . . . ?
N1 C1 C2 N2 61.8(3) . . . . ?
C15 N1 C3 C4 -74.0(3) . . . . ?
C1 N1 C3 C4 160.5(2) . . . . ?
Cd1 N1 C3 C4 43.2(2) . . . . ?
C11 N3 C4 C5 0.2(4) . . . . ?
Cd1 N3 C4 C5 162.5(2) . . . . ?
C11 N3 C4 C3 -175.0(2) . . . . ?
Cd1 N3 C4 C3 -12.8(3) . . . . ?
N1 C3 C4 N3 -22.1(3) . . . . ?
N1 C3 C4 C5 162.4(2) . . . . ?
N3 C4 C5 C6 -5.3(5) . . . . ?
C3 C4 C5 C6 170.1(3) . . . . ?
C4 C5 C6 C12 3.7(5) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C10 -2.6(5) . . . . ?
C13 O1 C10 C9 -5.0(4) . . . . ?
C13 O1 C10 C11 174.1(2) . . . . ?
C8 C9 C10 O1 179.1(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C4 N3 C11 C10 -176.3(2) . . . . ?
Cd1 N3 C11 C10 24.5(3) . . . . ?
C4 N3 C11 C12 6.3(3) . . . . ?
Cd1 N3 C11 C12 -152.92(19) . . . . ?
O1 C10 C11 N3 7.4(4) . . . . ?
C9 C10 C11 N3 -173.4(2) . . . . ?
O1 C10 C11 C12 -175.2(2) . . . . ?
C9 C10 C11 C12 4.0(4) . . . . ?
C8 C7 C12 C6 -177.4(3) . . . . ?
C8 C7 C12 C11 3.2(4) . . . . ?
C5 C6 C12 C7 -176.9(3) . . . . ?
C5 C6 C12 C11 2.5(4) . . . . ?
N3 C11 C12 C7 171.8(2) . . . . ?
C10 C11 C12 C7 -5.7(4) . . . . ?
N3 C11 C12 C6 -7.6(4) . . . . ?
C10 C11 C12 C6 174.9(3) . . . . ?
C14 O2 C13 O1 -77.4(3) . . . . ?
C10 O1 C13 O2 -63.2(3) . . . . ?
C3 N1 C15 C16 147.1(2) . . . . ?
C1 N1 C15 C16 -88.2(3) . . . . ?
Cd1 N1 C15 C16 32.1(3) . . . . ?
C23 N4 C16 C17 0.5(4) . . . . ?
Cd1 N4 C16 C17 -172.0(2) . . . . ?
C23 N4 C16 C15 -176.3(2) . . . . ?
Cd1 N4 C16 C15 11.2(3) . . . . ?
N1 C15 C16 N4 -30.9(4) . . . . ?
N1 C15 C16 C17 152.2(2) . . . . ?
N4 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C18 176.3(2) . . . . ?
C16 C17 C18 C24 0.4(4) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C16 N4 C23 C24 -0.2(4) . . . . ?
Cd1 N4 C23 C24 170.95(17) . . . . ?
C16 N4 C23 C22 -178.2(2) . . . . ?
Cd1 N4 C23 C22 -7.1(3) . . . . ?
C21 C22 C23 N4 177.5(2) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
N4 C23 C24 C18 0.1(3) . . . . ?
C22 C23 C24 C18 178.1(2) . . . . ?
N4 C23 C24 C19 -178.3(2) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C17 C18 C24 C23 -0.2(4) . . . . ?
C17 C18 C24 C19 178.1(2) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C20 C19 C24 C18 -177.9(3) . . . . ?
C35 N2 C25 C26 111.7(3) . . . . ?
C2 N2 C25 C26 -123.4(3) . . . . ?
Cd1 N2 C25 C26 -3.4(3) . . . . ?
C33 N5 C26 C27 -1.5(4) . . . . ?
Cd1 N5 C26 C27 166.0(2) . . . . ?
C33 N5 C26 C25 176.2(2) . . . . ?
Cd1 N5 C26 C25 -16.4(3) . . . . ?
N2 C25 C26 N5 14.2(4) . . . . ?
N2 C25 C26 C27 -168.0(3) . . . . ?
N5 C26 C27 C28 0.1(4) . . . . ?
C25 C26 C27 C28 -177.7(3) . . . . ?
C26 C27 C28 C34 0.8(4) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C26 N5 C33 C32 -177.7(2) . . . . ?
Cd1 N5 C33 C32 17.1(3) . . . . ?
C26 N5 C33 C34 2.0(3) . . . . ?
Cd1 N5 C33 C34 -163.19(18) . . . . ?
C31 C32 C33 N5 179.4(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C27 C28 C34 C29 178.5(3) . . . . ?
C27 C28 C34 C33 -0.2(4) . . . . ?
C30 C29 C34 C28 -178.1(3) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
N5 C33 C34 C28 -1.2(4) . . . . ?
C32 C33 C34 C28 178.5(2) . . . . ?
N5 C33 C34 C29 180.0(2) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C25 N2 C35 C36 -72.5(3) . . . . ?
C2 N2 C35 C36 162.5(2) . . . . ?
Cd1 N2 C35 C36 47.0(3) . . . . ?
C43 N6 C36 C37 -1.0(4) . . . . ?
Cd1 N6 C36 C37 167.5(2) . . . . ?
C43 N6 C36 C35 -176.7(3) . . . . ?
Cd1 N6 C36 C35 -8.2(3) . . . . ?
N2 C35 C36 N6 -28.6(4) . . . . ?
N2 C35 C36 C37 155.5(3) . . . . ?
N6 C36 C37 C38 -3.3(5) . . . . ?
C35 C36 C37 C38 172.4(3) . . . . ?
C36 C37 C38 C44 4.0(6) . . . . ?
C44 C39 C40 C41 0.5(6) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C36 N6 C43 C42 -176.7(3) . . . . ?
Cd1 N6 C43 C42 16.2(4) . . . . ?
C36 N6 C43 C44 4.7(4) . . . . ?
Cd1 N6 C43 C44 -162.3(2) . . . . ?
C41 C42 C43 N6 -176.9(3) . . . . ?
C41 C42 C43 C44 1.7(5) . . . . ?
C37 C38 C44 C43 -0.5(6) . . . . ?
C37 C38 C44 C39 178.8(4) . . . . ?
N6 C43 C44 C38 -3.9(5) . . . . ?
C42 C43 C44 C38 177.5(3) . . . . ?
N6 C43 C44 C39 176.7(3) . . . . ?
C42 C43 C44 C39 -1.8(5) . . . . ?
C40 C39 C44 C38 -178.6(4) . . . . ?
C40 C39 C44 C43 0.7(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_8-OHTQEN-Zn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2205442'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H42 Cl2 N8 O9 Zn'
_chemical_formula_moiety         'C46 H42 Cl2 N8 O9 Zn'
_chemical_formula_weight         987.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.352(2)
_cell_length_b                   12.177(3)
_cell_length_c                   20.024(4)
_cell_angle_alpha                68.874(5)
_cell_angle_beta                 71.806(7)
_cell_angle_gamma                84.582(8)
_cell_volume                     2236.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4646
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      30.60
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020.00
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.978

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            23466
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10158
_reflns_number_gt                6757
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1653
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10158
_refine_ls_number_parameters     601
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1039P)²+0.3845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.82
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21697(4) 0.36553(3) 0.28344(2) 0.03360(15) Uani 1 1 d . . . . .
Cl1 Cl 0.44472(10) 0.81072(9) 0.30666(5) 0.0448(2) Uani 1 1 d . . . . .
Cl2 Cl 0.29927(11) 0.26616(10) 0.01359(5) 0.0519(3) Uani 1 1 d . . . . .
O1 O 0.1424(2) 0.4769(2) 0.34866(13) 0.0345(5) Uani 1 1 d . . . . .
O2 O 0.4639(4) 0.7333(4) 0.3744(2) 0.0947(14) Uani 1 1 d . . . . .
O3 O 0.3045(3) 0.8214(4) 0.3136(2) 0.0916(13) Uani 1 1 d . . . . .
O4 O 0.5110(3) 0.7677(3) 0.24765(18) 0.0643(9) Uani 1 1 d . . . . .
O5 O 0.4993(5) 0.9225(4) 0.2887(3) 0.1153(18) Uani 1 1 d . . . . .
O6 O 0.4287(5) 0.2618(8) 0.0203(3) 0.178(3) Uani 1 1 d . . . . .
O7 O 0.2091(5) 0.1860(5) 0.0728(3) 0.140(2) Uani 1 1 d . . . . .
O8 O 0.3128(6) 0.2587(8) -0.0533(3) 0.180(3) Uani 1 1 d . . . . .
O9 O 0.2523(7) 0.3712(6) 0.0143(7) 0.260(6) Uani 1 1 d . . . . .
N1 N 0.3697(3) 0.2361(3) 0.24412(17) 0.0407(7) Uani 1 1 d . . . . .
N2 N 0.3715(3) 0.4905(3) 0.18563(17) 0.0362(7) Uani 1 1 d . . . . .
N3 N 0.3312(3) 0.3172(3) 0.35806(16) 0.0353(6) Uani 1 1 d . . . . .
N4 N 0.1112(3) 0.1924(3) 0.33768(17) 0.0362(7) Uani 1 1 d . . . . .
N5 N 0.0977(3) 0.4692(3) 0.20906(15) 0.0329(6) Uani 1 1 d . . . . .
N6 N 0.1775(3) 0.6757(3) 0.24408(17) 0.0352(7) Uani 1 1 d . . . . .
N7 N -0.2142(6) 0.2055(6) 0.2465(4) 0.1049(18) Uani 1 1 d . . . . .
N8 N 0.2314(7) 0.8552(5) -0.0710(3) 0.112(2) Uani 1 1 d . . . . .
C1 C 0.4749(4) 0.3026(4) 0.1746(2) 0.0486(10) Uani 1 1 d . . . . .
H1A H 0.444762 0.311869 0.130557 0.058 Uiso 1 1 calc R U . . .
H1B H 0.560433 0.258170 0.170355 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5002(4) 0.4225(4) 0.1750(2) 0.0441(9) Uani 1 1 d . . . . .
H2A H 0.539269 0.412970 0.215936 0.053 Uiso 1 1 calc R U . . .
H2B H 0.567161 0.467162 0.126874 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4312(4) 0.1704(3) 0.3052(2) 0.0444(9) Uani 1 1 d . . . . .
H3A H 0.528662 0.158642 0.282375 0.053 Uiso 1 1 calc R U . . .
H3B H 0.386479 0.091694 0.332755 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4188(4) 0.2316(3) 0.3604(2) 0.0385(8) Uani 1 1 d . . . . .
C5 C 0.4881(4) 0.1972(4) 0.4149(2) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.551370 0.135193 0.416443 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4639(4) 0.2531(4) 0.4652(2) 0.0468(10) Uani 1 1 d . . . . .
H6 H 0.511471 0.229873 0.501553 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3366(5) 0.4101(4) 0.5132(2) 0.0512(11) Uani 1 1 d . . . . .
H7 H 0.380478 0.394813 0.550777 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2400(5) 0.4960(4) 0.5057(2) 0.0527(11) Uani 1 1 d . . . . .
H8 H 0.218111 0.539628 0.538528 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1727(4) 0.5212(3) 0.4509(2) 0.0437(9) Uani 1 1 d . . . . .
H9 H 0.105921 0.580429 0.447697 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2031(4) 0.4603(3) 0.40153(19) 0.0345(8) Uani 1 1 d . . . . .
C11 C 0.3031(4) 0.3734(3) 0.40879(19) 0.0356(8) Uani 1 1 d . . . . .
C12 C 0.3695(4) 0.3452(3) 0.4645(2) 0.0410(9) Uani 1 1 d . . . . .
C13 C 0.2845(4) 0.1592(4) 0.2325(2) 0.0486(10) Uani 1 1 d . . . . .
H13A H 0.336024 0.088494 0.227347 0.058 Uiso 1 1 calc R U . . .
H13B H 0.261241 0.201382 0.185430 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1552(4) 0.1220(3) 0.2974(2) 0.0395(8) Uani 1 1 d . . . . .
C15 C 0.0850(5) 0.0174(3) 0.3138(3) 0.0485(10) Uani 1 1 d . . . . .
H15 H 0.118286 -0.030284 0.283707 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0298(5) -0.0152(4) 0.3724(3) 0.0504(10) Uani 1 1 d . . . . .
H16 H -0.078641 -0.084497 0.382458 0.060 Uiso 1 1 calc R U . . .
C17 C -0.1949(4) 0.0234(3) 0.4815(2) 0.0472(10) Uani 1 1 d . . . . .
H17 H -0.248297 -0.043974 0.492962 0.057 Uiso 1 1 calc R U . . .
C18 C -0.2322(4) 0.0901(4) 0.5256(2) 0.0489(10) Uani 1 1 d . . . . .
H18 H -0.311880 0.069587 0.567566 0.059 Uiso 1 1 calc R U . . .
C19 C -0.1536(4) 0.1895(3) 0.5097(2) 0.0433(9) Uani 1 1 d . . . . .
H19 H -0.179594 0.235146 0.541342 0.052 Uiso 1 1 calc R U . . .
C20 C -0.0398(4) 0.2211(3) 0.4488(2) 0.0375(8) Uani 1 1 d . . . . .
H20 H 0.013242 0.287797 0.438998 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0007(4) 0.1560(3) 0.4007(2) 0.0346(8) Uani 1 1 d . . . . .
C22 C -0.0771(4) 0.0531(3) 0.4184(2) 0.0413(9) Uani 1 1 d . . . . .
C23 C 0.3211(4) 0.5223(3) 0.1195(2) 0.0402(8) Uani 1 1 d . . . . .
H23A H 0.344105 0.459612 0.097348 0.048 Uiso 1 1 calc R U . . .
H23B H 0.366392 0.596412 0.081080 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1699(4) 0.5377(3) 0.14161(19) 0.0352(8) Uani 1 1 d . . . . .
C25 C 0.1115(4) 0.6259(3) 0.0918(2) 0.0430(9) Uani 1 1 d . . . . .
H25 H 0.166380 0.670593 0.042980 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0233(4) 0.6463(4) 0.1141(2) 0.0441(9) Uani 1 1 d . . . . .
H26 H -0.063300 0.705769 0.081076 0.053 Uiso 1 1 calc R U . . .
C27 C -0.2433(4) 0.6002(4) 0.2158(2) 0.0440(9) Uani 1 1 d . . . . .
H27 H -0.286875 0.661384 0.185723 0.053 Uiso 1 1 calc R U . . .
C28 C -0.3157(4) 0.5340(4) 0.2865(2) 0.0434(9) Uani 1 1 d . . . . .
H28 H -0.408685 0.550160 0.305939 0.052 Uiso 1 1 calc R U . . .
C29 C -0.2542(4) 0.4426(3) 0.3306(2) 0.0394(8) Uani 1 1 d . . . . .
H29 H -0.306421 0.395115 0.379321 0.047 Uiso 1 1 calc R U . . .
C30 C -0.1184(4) 0.4202(3) 0.3042(2) 0.0381(8) Uani 1 1 d . . . . .
H30 H -0.077303 0.358015 0.335117 0.046 Uiso 1 1 calc R U . . .
C31 C -0.0404(3) 0.4891(3) 0.23189(18) 0.0323(7) Uani 1 1 d . . . . .
C32 C -0.1040(4) 0.5794(3) 0.1862(2) 0.0359(8) Uani 1 1 d . . . . .
C33 C 0.4010(4) 0.5976(3) 0.1987(2) 0.0406(8) Uani 1 1 d . . . . .
H33A H 0.490154 0.631451 0.163102 0.049 Uiso 1 1 calc R U . . .
H33B H 0.409026 0.573185 0.250060 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2966(4) 0.6925(3) 0.1903(2) 0.0375(8) Uani 1 1 d . . . . .
C35 C 0.3216(4) 0.7978(3) 0.1287(2) 0.0447(9) Uani 1 1 d . . . . .
H35 H 0.407255 0.811780 0.090978 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2231(4) 0.8803(3) 0.1226(2) 0.0465(9) Uani 1 1 d . . . . .
H36 H 0.241256 0.951705 0.080714 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0146(5) 0.9391(4) 0.1733(2) 0.0507(10) Uani 1 1 d . . . . .
H37 H -0.002960 1.011088 0.132016 0.061 Uiso 1 1 calc R U . . .
C38 C -0.1369(4) 0.9125(4) 0.2275(2) 0.0505(10) Uani 1 1 d . . . . .
H38 H -0.210211 0.965134 0.223459 0.061 Uiso 1 1 calc R U . . .
C39 C -0.1545(4) 0.8060(4) 0.2899(2) 0.0440(9) Uani 1 1 d . . . . .
H39 H -0.240012 0.788305 0.327703 0.053 Uiso 1 1 calc R U . . .
C40 C -0.0511(4) 0.7285(3) 0.2968(2) 0.0405(8) Uani 1 1 d . . . . .
H40 H -0.063633 0.657933 0.339160 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0738(4) 0.7548(3) 0.2402(2) 0.0355(8) Uani 1 1 d . . . . .
C42 C 0.0952(4) 0.8616(3) 0.1773(2) 0.0408(8) Uani 1 1 d . . . . .
C43 C -0.1555(6) 0.2660(6) 0.1862(4) 0.0785(17) Uani 1 1 d . . . . .
C44 C -0.0883(6) 0.3423(6) 0.1122(4) 0.100(2) Uani 1 1 d . . . . .
H44A H 0.008790 0.347788 0.106164 0.120 Uiso 1 1 calc R U . . .
H44B H -0.127632 0.420810 0.103877 0.120 Uiso 1 1 calc R U . . .
H44C H -0.099884 0.310977 0.075666 0.120 Uiso 1 1 calc R U . . .
C45 C 0.3077(8) 0.9190(5) -0.0790(3) 0.0828(19) Uani 1 1 d . . . . .
C46 C 0.4097(9) 1.0005(6) -0.0910(4) 0.117(3) Uani 1 1 d . . . . .
H46A H 0.486029 0.957410 -0.075029 0.140 Uiso 1 1 calc R U . . .
H46B H 0.371535 1.051756 -0.061793 0.140 Uiso 1 1 calc R U . . .
H46C H 0.441748 1.048375 -0.144440 0.140 Uiso 1 1 calc R U . . .
H4 H 0.161(4) 0.607(3) 0.289(2) 0.039(10) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.078(3) . ?
Zn1 O1 2.142(2) . ?
Zn1 N5 2.199(3) . ?
Zn1 N4 2.206(3) . ?
Zn1 N2 2.250(3) . ?
Zn1 N1 2.291(3) . ?
Cl1 O5 1.402(4) . ?
Cl1 O2 1.407(3) . ?
Cl1 O3 1.412(3) . ?
Cl1 O4 1.419(3) . ?
Cl2 O9 1.328(6) . ?
Cl2 O8 1.337(5) . ?
Cl2 O7 1.370(4) . ?
Cl2 O6 1.382(5) . ?
O1 C10 1.339(4) . ?
N1 C13 1.466(5) . ?
N1 C1 1.479(5) . ?
N1 C3 1.492(5) . ?
N2 C23 1.482(5) . ?
N2 C33 1.495(5) . ?
N2 C2 1.500(4) . ?
N3 C4 1.312(5) . ?
N3 C11 1.365(5) . ?
N4 C14 1.338(5) . ?
N4 C21 1.383(5) . ?
N5 C24 1.324(4) . ?
N5 C31 1.384(4) . ?
N6 C34 1.335(5) . ?
N6 C41 1.374(5) . ?
N6 H4 0.96(4) . ?
N7 C43 1.165(8) . ?
N8 C45 1.097(7) . ?
C1 C2 1.511(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.407(5) . ?
C5 C6 1.358(6) . ?
C5 H5 0.9500 . ?
C6 C12 1.415(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(6) . ?
C7 C12 1.410(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(5) . ?
C11 C12 1.412(5) . ?
C13 C14 1.513(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.408(6) . ?
C15 C16 1.353(6) . ?
C15 H15 0.9500 . ?
C16 C22 1.404(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(6) . ?
C17 C22 1.416(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(5) . ?
C23 C24 1.501(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.413(5) . ?
C25 C26 1.354(6) . ?
C25 H25 0.9500 . ?
C26 C32 1.405(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.359(5) . ?
C27 C32 1.414(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.406(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(5) . ?
C33 C34 1.506(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.399(5) . ?
C35 C36 1.364(6) . ?
C35 H35 0.9500 . ?
C36 C42 1.406(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.360(6) . ?
C37 C42 1.410(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.366(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.399(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.423(5) . ?
C43 C44 1.424(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.422(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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 O1 76.90(11) . . ?
N3 Zn1 N5 162.21(11) . . ?
O1 Zn1 N5 87.67(10) . . ?
N3 Zn1 N4 91.01(11) . . ?
O1 Zn1 N4 111.75(10) . . ?
N5 Zn1 N4 103.06(11) . . ?
N3 Zn1 N2 97.27(11) . . ?
O1 Zn1 N2 98.98(10) . . ?
N5 Zn1 N2 76.20(11) . . ?
N4 Zn1 N2 149.24(11) . . ?
N3 Zn1 N1 76.35(12) . . ?
O1 Zn1 N1 152.68(11) . . ?
N5 Zn1 N1 117.68(11) . . ?
N4 Zn1 N1 74.25(11) . . ?
N2 Zn1 N1 79.01(11) . . ?
O5 Cl1 O2 110.1(3) . . ?
O5 Cl1 O3 108.6(3) . . ?
O2 Cl1 O3 110.0(2) . . ?
O5 Cl1 O4 108.7(3) . . ?
O2 Cl1 O4 110.0(2) . . ?
O3 Cl1 O4 109.4(2) . . ?
O9 Cl2 O8 109.6(7) . . ?
O9 Cl2 O7 105.6(5) . . ?
O8 Cl2 O7 114.5(4) . . ?
O9 Cl2 O6 106.0(5) . . ?
O8 Cl2 O6 106.8(3) . . ?
O7 Cl2 O6 114.0(4) . . ?
C10 O1 Zn1 113.5(2) . . ?
C13 N1 C1 113.1(3) . . ?
C13 N1 C3 111.9(3) . . ?
C1 N1 C3 111.1(3) . . ?
C13 N1 Zn1 103.0(2) . . ?
C1 N1 Zn1 109.1(2) . . ?
C3 N1 Zn1 108.2(2) . . ?
C23 N2 C33 111.4(3) . . ?
C23 N2 C2 110.9(3) . . ?
C33 N2 C2 107.6(3) . . ?
C23 N2 Zn1 107.3(2) . . ?
C33 N2 Zn1 114.0(2) . . ?
C2 N2 Zn1 105.5(2) . . ?
C4 N3 C11 121.2(3) . . ?
C4 N3 Zn1 122.4(3) . . ?
C11 N3 Zn1 116.3(2) . . ?
C14 N4 C21 118.4(3) . . ?
C14 N4 Zn1 112.7(2) . . ?
C21 N4 Zn1 128.4(2) . . ?
C24 N5 C31 117.6(3) . . ?
C24 N5 Zn1 115.3(2) . . ?
C31 N5 Zn1 125.3(2) . . ?
C34 N6 C41 123.0(3) . . ?
C34 N6 H4 121(2) . . ?
C41 N6 H4 116(2) . . ?
N1 C1 C2 110.6(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.4(3) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 113.8(3) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C5 120.4(4) . . ?
N3 C4 C3 115.5(3) . . ?
C5 C4 C3 123.9(3) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C12 121.5(4) . . ?
C5 C6 H6 119.3 . . ?
C12 C6 H6 119.3 . . ?
C8 C7 C12 119.2(4) . . ?
C8 C7 H7 120.4 . . ?
C12 C7 H7 120.4 . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O1 C10 C9 124.5(3) . . ?
O1 C10 C11 118.1(3) . . ?
C9 C10 C11 117.3(3) . . ?
N3 C11 C10 115.2(3) . . ?
N3 C11 C12 121.9(3) . . ?
C10 C11 C12 122.9(3) . . ?
C7 C12 C11 117.9(4) . . ?
C7 C12 C6 126.7(4) . . ?
C11 C12 C6 115.4(4) . . ?
N1 C13 C14 111.1(3) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 122.0(4) . . ?
N4 C14 C13 117.2(3) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C22 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C22 C16 H16 119.9 . . ?
C18 C17 C22 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C22 C17 H17 119.6 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N4 C21 C20 119.7(3) . . ?
N4 C21 C22 121.4(3) . . ?
C20 C21 C22 118.9(3) . . ?
C16 C22 C17 123.4(4) . . ?
C16 C22 C21 117.6(4) . . ?
C17 C22 C21 118.9(4) . . ?
N2 C23 C24 110.6(3) . . ?
N2 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N5 C24 C25 123.0(3) . . ?
N5 C24 C23 117.5(3) . . ?
C25 C24 C23 119.5(3) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C32 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C32 C26 H26 120.0 . . ?
C28 C27 C32 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C32 C27 H27 119.6 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
N5 C31 C30 118.7(3) . . ?
N5 C31 C32 122.2(3) . . ?
C30 C31 C32 119.0(3) . . ?
C26 C32 C31 117.6(3) . . ?
C26 C32 C27 123.5(3) . . ?
C31 C32 C27 118.9(3) . . ?
N2 C33 C34 115.2(3) . . ?
N2 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
N2 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N6 C34 C35 119.3(3) . . ?
N6 C34 C33 118.6(3) . . ?
C35 C34 C33 122.0(3) . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C42 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C42 C36 H36 119.4 . . ?
C38 C37 C42 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C42 C37 H37 119.4 . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 118.9(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
N6 C41 C40 120.0(3) . . ?
N6 C41 C42 118.8(3) . . ?
C40 C41 C42 121.2(3) . . ?
C36 C42 C37 124.8(4) . . ?
C36 C42 C41 117.5(3) . . ?
C37 C42 C41 117.7(4) . . ?
N7 C43 C44 177.8(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 178.2(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C13 N1 C1 C2 146.2(3) . . . . ?
C3 N1 C1 C2 -87.0(4) . . . . ?
Zn1 N1 C1 C2 32.3(4) . . . . ?
C23 N2 C2 C1 -67.7(4) . . . . ?
C33 N2 C2 C1 170.2(3) . . . . ?
Zn1 N2 C2 C1 48.2(3) . . . . ?
N1 C1 C2 N2 -56.0(4) . . . . ?
C13 N1 C3 C4 -133.3(3) . . . . ?
C1 N1 C3 C4 99.2(4) . . . . ?
Zn1 N1 C3 C4 -20.6(4) . . . . ?
C11 N3 C4 C5 -1.2(5) . . . . ?
Zn1 N3 C4 C5 -176.2(3) . . . . ?
C11 N3 C4 C3 175.0(3) . . . . ?
Zn1 N3 C4 C3 0.0(4) . . . . ?
N1 C3 C4 N3 15.0(5) . . . . ?
N1 C3 C4 C5 -168.9(3) . . . . ?
N3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C6 -175.9(4) . . . . ?
C4 C5 C6 C12 0.5(6) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
Zn1 O1 C10 C9 -179.9(3) . . . . ?
Zn1 O1 C10 C11 -1.2(4) . . . . ?
C8 C9 C10 O1 178.7(4) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C4 N3 C11 C10 -177.6(3) . . . . ?
Zn1 N3 C11 C10 -2.3(4) . . . . ?
C4 N3 C11 C12 2.1(5) . . . . ?
Zn1 N3 C11 C12 177.3(3) . . . . ?
O1 C10 C11 N3 2.3(5) . . . . ?
C9 C10 C11 N3 -178.9(3) . . . . ?
O1 C10 C11 C12 -177.3(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C8 C7 C12 C6 -178.9(4) . . . . ?
N3 C11 C12 C7 178.3(3) . . . . ?
C10 C11 C12 C7 -2.1(5) . . . . ?
N3 C11 C12 C6 -1.5(5) . . . . ?
C10 C11 C12 C6 178.1(3) . . . . ?
C5 C6 C12 C7 -179.5(4) . . . . ?
C5 C6 C12 C11 0.3(5) . . . . ?
C1 N1 C13 C14 -163.0(3) . . . . ?
C3 N1 C13 C14 70.6(4) . . . . ?
Zn1 N1 C13 C14 -45.4(3) . . . . ?
C21 N4 C14 C15 5.1(5) . . . . ?
Zn1 N4 C14 C15 -167.5(3) . . . . ?
C21 N4 C14 C13 -175.0(3) . . . . ?
Zn1 N4 C14 C13 12.4(4) . . . . ?
N1 C13 C14 N4 24.7(5) . . . . ?
N1 C13 C14 C15 -155.4(3) . . . . ?
N4 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C22 -2.0(6) . . . . ?
C22 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C14 N4 C21 C20 172.8(3) . . . . ?
Zn1 N4 C21 C20 -15.9(5) . . . . ?
C14 N4 C21 C22 -6.9(5) . . . . ?
Zn1 N4 C21 C22 164.4(3) . . . . ?
C19 C20 C21 N4 177.1(3) . . . . ?
C19 C20 C21 C22 -3.2(5) . . . . ?
C15 C16 C22 C17 -178.8(4) . . . . ?
C15 C16 C22 C21 0.2(6) . . . . ?
C18 C17 C22 C16 177.1(4) . . . . ?
C18 C17 C22 C21 -1.8(6) . . . . ?
N4 C21 C22 C16 4.3(5) . . . . ?
C20 C21 C22 C16 -175.4(3) . . . . ?
N4 C21 C22 C17 -176.7(3) . . . . ?
C20 C21 C22 C17 3.6(5) . . . . ?
C33 N2 C23 C24 -86.4(4) . . . . ?
C2 N2 C23 C24 153.8(3) . . . . ?
Zn1 N2 C23 C24 39.0(3) . . . . ?
C31 N5 C24 C25 -2.4(5) . . . . ?
Zn1 N5 C24 C25 -167.9(3) . . . . ?
C31 N5 C24 C23 175.2(3) . . . . ?
Zn1 N5 C24 C23 9.8(4) . . . . ?
N2 C23 C24 N5 -34.1(5) . . . . ?
N2 C23 C24 C25 143.7(3) . . . . ?
N5 C24 C25 C26 3.0(6) . . . . ?
C23 C24 C25 C26 -174.6(4) . . . . ?
C24 C25 C26 C32 -0.4(6) . . . . ?
C32 C27 C28 C29 -1.4(6) . . . . ?
C27 C28 C29 C30 2.1(6) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
C24 N5 C31 C30 -177.8(3) . . . . ?
Zn1 N5 C31 C30 -13.9(4) . . . . ?
C24 N5 C31 C32 -0.7(5) . . . . ?
Zn1 N5 C31 C32 163.2(3) . . . . ?
C29 C30 C31 N5 175.8(3) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
C25 C26 C32 C31 -2.5(5) . . . . ?
C25 C26 C32 C27 175.6(4) . . . . ?
N5 C31 C32 C26 3.1(5) . . . . ?
C30 C31 C32 C26 -179.8(3) . . . . ?
N5 C31 C32 C27 -175.1(3) . . . . ?
C30 C31 C32 C27 2.1(5) . . . . ?
C28 C27 C32 C26 -178.8(4) . . . . ?
C28 C27 C32 C31 -0.7(6) . . . . ?
C23 N2 C33 C34 42.7(4) . . . . ?
C2 N2 C33 C34 164.4(3) . . . . ?
Zn1 N2 C33 C34 -78.9(3) . . . . ?
C41 N6 C34 C35 3.4(5) . . . . ?
C41 N6 C34 C33 -177.4(3) . . . . ?
N2 C33 C34 N6 73.9(4) . . . . ?
N2 C33 C34 C35 -106.9(4) . . . . ?
N6 C34 C35 C36 -2.2(6) . . . . ?
C33 C34 C35 C36 178.7(4) . . . . ?
C34 C35 C36 C42 -0.4(6) . . . . ?
C42 C37 C38 C39 1.0(7) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C34 N6 C41 C40 176.6(3) . . . . ?
C34 N6 C41 C42 -2.1(5) . . . . ?
C39 C40 C41 N6 -177.0(3) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C35 C36 C42 C37 -176.2(4) . . . . ?
C35 C36 C42 C41 1.7(6) . . . . ?
C38 C37 C42 C36 177.7(4) . . . . ?
C38 C37 C42 C41 -0.2(6) . . . . ?
N6 C41 C42 C36 -0.5(5) . . . . ?
C40 C41 C42 C36 -179.2(4) . . . . ?
N6 C41 C42 C37 177.5(3) . . . . ?
C40 C41 C42 C37 -1.1(5) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N6 H4 O1 . . . 2.533(3) 0.96(3) 1.59(4) 166(5) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


