# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_BQDMEN-Cd(ClO4)2-220614S
_database_code_depnum_ccdc_archive 'CCDC 2242815'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C48 H52 Cd2 Cl4 N8 O8'
_chemical_formula_moiety         'C48 H52 Cd2 Cl4 N8 O8'
_chemical_formula_weight         1235.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   45.845(14)
_cell_length_b                   13.759(4)
_cell_length_c                   26.417(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.426(3)
_cell_angle_gamma                90.0000
_cell_volume                     15899(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    24759
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      30.70
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7488.00
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.808

#==============================================================================
# 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            91605
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_theta_max         30.758
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             23213
_reflns_number_gt                19225
_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          0.0643
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1465
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         23213
_refine_ls_number_parameters     998
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0823P)²+54.7070P] 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          0.002
_refine_diff_density_max         2.39
_refine_diff_density_min         -1.15
_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 0.32913(2) 0.88575(2) 0.41428(2) 0.03141(6) Uani 1 1 d . . . . .
Cd2 Cd 0.33585(2) 0.62546(2) 0.41922(2) 0.03156(6) Uani 1 1 d . . . . .
Cd3 Cd 0.500000 0.36670(2) 0.250000 0.03450(8) Uani 1 2 d S T P . .
Cd4 Cd 0.500000 0.09841(2) 0.250000 0.03272(8) Uani 1 2 d S T P . .
Cl1 Cl 0.29059(2) 0.74344(5) 0.40228(3) 0.03181(14) Uani 1 1 d . . . . .
Cl2 Cl 0.37442(2) 0.76752(5) 0.44086(3) 0.02935(13) Uani 1 1 d . . . . .
Cl3 Cl 0.45899(2) 0.23178(5) 0.22363(3) 0.03189(14) Uani 1 1 d . . . . .
Cl4 Cl 0.32007(5) 1.26851(10) 0.27280(5) 0.0860(5) Uani 1 1 d . . . . .
Cl5 Cl 0.46347(4) 0.69686(12) 0.37582(5) 0.0769(4) Uani 1 1 d . . . . .
Cl6 Cl 0.37635(11) 0.6930(4) 0.08611(18) 0.0965(15) Uani 0.5 1 d . . P . .
Cl7 Cl 0.28662(10) 1.2052(3) 0.53441(14) 0.0950(10) Uani 0.5 1 d . . P . .
O1 O 0.31191(16) 1.2778(3) 0.32098(18) 0.121(2) Uani 1 1 d . . . . .
O2 O 0.3145(2) 1.1753(5) 0.2570(2) 0.170(3) Uani 1 1 d . . . . .
O3 O 0.35104(16) 1.2854(8) 0.2806(3) 0.186(4) Uani 1 1 d . . . . .
O4 O 0.3025(2) 1.3294(7) 0.2347(3) 0.208(5) Uani 1 1 d . . . . .
O5 O 0.4695(4) 0.6122(10) 0.3885(7) 0.417(13) Uani 1 1 d . . . . .
O6 O 0.43661(15) 0.7281(5) 0.3880(3) 0.134(2) Uani 1 1 d . . . . .
O7 O 0.46071(17) 0.7107(5) 0.3229(2) 0.138(2) Uani 1 1 d . . . . .
O8 O 0.4812(3) 0.7720(14) 0.3973(6) 0.425(14) Uani 1 1 d . . . . .
O9 O 0.3905(8) 0.7531(17) 0.1139(10) 0.41(2) Uani 0.5 1 d . . P . .
O10 O 0.3906(2) 0.7015(5) 0.0774(4) 0.071(3) Uani 0.5 1 d . . P . .
O11 O 0.3740(4) 0.6147(8) 0.0869(5) 0.178(8) Uani 0.5 1 d . . P . .
O12 O 0.3800(3) 0.7221(8) 0.0309(4) 0.132(5) Uani 0.5 1 d . . P . .
O13 O 0.2942(6) 1.1487(9) 0.5520(5) 0.247(15) Uani 0.5 1 d . . P . .
O14 O 0.2797(3) 1.2200(8) 0.4806(5) 0.136(5) Uani 0.5 1 d . . P . .
O15 O 0.2912(5) 1.2858(10) 0.5495(6) 0.219(10) Uani 0.5 1 d . . P . .
O16 O 0.2858(4) 1.1022(13) 0.5648(6) 0.160(7) Uani 0.5 1 d . . P . .
N1 N 0.35770(7) 1.0296(2) 0.43471(12) 0.0402(6) Uani 1 1 d . . . . .
N2 N 0.29066(7) 1.0017(2) 0.38429(13) 0.0439(7) Uani 1 1 d . . . . .
N3 N 0.33728(6) 0.9250(2) 0.50930(10) 0.0350(5) Uani 1 1 d . . . . .
N4 N 0.31994(7) 0.9057(2) 0.31807(11) 0.0399(6) Uani 1 1 d . . . . .
N5 N 0.30700(6) 0.4847(2) 0.41617(11) 0.0398(6) Uani 1 1 d . . . . .
N6 N 0.37266(6) 0.5074(2) 0.42175(12) 0.0409(6) Uani 1 1 d . . . . .
N7 N 0.33199(6) 0.58949(19) 0.51079(10) 0.0318(5) Uani 1 1 d . . . . .
N8 N 0.33925(7) 0.6021(2) 0.32747(11) 0.0390(6) Uani 1 1 d . . . . .
N9 N 0.46761(7) 0.4972(2) 0.21542(12) 0.0424(6) Uani 1 1 d . . . . .
N10 N 0.49978(7) 0.3950(2) 0.34347(12) 0.0389(6) Uani 1 1 d . . . . .
N11 N 0.53356(9) -0.0335(3) 0.25885(13) 0.0568(9) Uani 1 1 d . . . . .
N12 N 0.49104(7) 0.0683(2) 0.33696(11) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.33452(9) 1.1065(3) 0.43177(16) 0.0450(8) Uani 1 1 d . . . . .
H1A H 0.343919 1.170911 0.430523 0.054 Uiso 1 1 calc R U . . .
H1B H 0.327978 1.104080 0.464222 0.054 Uiso 1 1 calc R U . . .
C2 C 0.30670(9) 1.0952(3) 0.38348(16) 0.0470(8) Uani 1 1 d . . . . .
H2A H 0.292407 1.149692 0.382373 0.056 Uiso 1 1 calc R U . . .
H2B H 0.313174 1.098492 0.350975 0.056 Uiso 1 1 calc R U . . .
C3 C 0.37809(8) 1.0182(3) 0.48903(15) 0.0456(8) Uani 1 1 d . . . . .
H3A H 0.386565 1.082718 0.502385 0.055 Uiso 1 1 calc R U . . .
H3B H 0.395417 0.975990 0.488171 0.055 Uiso 1 1 calc R U . . .
C4 C 0.36285(8) 0.9753(3) 0.52759(14) 0.0396(7) Uani 1 1 d . . . . .
C5 C 0.37694(9) 0.9902(3) 0.58235(15) 0.0499(9) Uani 1 1 d . . . . .
H5 H 0.395552 1.025595 0.594165 0.060 Uiso 1 1 calc R U . . .
C6 C 0.36384(9) 0.9540(3) 0.61798(14) 0.0482(9) Uani 1 1 d . . . . .
H6 H 0.373594 0.962231 0.654887 0.058 Uiso 1 1 calc R U . . .
C7 C 0.31988(10) 0.8694(3) 0.63497(14) 0.0479(8) Uani 1 1 d . . . . .
H7 H 0.328605 0.877555 0.672165 0.057 Uiso 1 1 calc R U . . .
C8 C 0.29223(10) 0.8244(3) 0.61585(14) 0.0475(8) Uani 1 1 d . . . . .
H8 H 0.281602 0.802750 0.639591 0.057 Uiso 1 1 calc R U . . .
C9 C 0.27953(9) 0.8102(3) 0.56096(14) 0.0451(8) Uani 1 1 d . . . . .
H9 H 0.260304 0.778640 0.547692 0.054 Uiso 1 1 calc R U . . .
C10 C 0.29482(8) 0.8417(3) 0.52612(13) 0.0387(7) Uani 1 1 d . . . . .
H10 H 0.286234 0.830332 0.489158 0.046 Uiso 1 1 calc R U . . .
C11 C 0.32286(8) 0.8903(2) 0.54488(12) 0.0359(6) Uani 1 1 d . . . . .
C12 C 0.33567(8) 0.9040(3) 0.60036(13) 0.0409(7) Uani 1 1 d . . . . .
C13 C 0.37579(10) 1.0519(3) 0.39826(18) 0.0539(10) Uani 1 1 d . . . . .
H13A H 0.389630 0.997697 0.398151 0.065 Uiso 1 1 calc R U . . .
H13B H 0.387754 1.111151 0.410156 0.065 Uiso 1 1 calc R U . . .
H13C H 0.361972 1.061743 0.362328 0.065 Uiso 1 1 calc R U . . .
C14 C 0.27305(9) 0.9722(3) 0.32998(16) 0.0523(9) Uani 1 1 d . . . . .
H14A H 0.259223 1.025895 0.312946 0.063 Uiso 1 1 calc R U . . .
H14B H 0.260237 0.915263 0.332012 0.063 Uiso 1 1 calc R U . . .
C15 C 0.29311(9) 0.9466(3) 0.29598(14) 0.0448(8) Uani 1 1 d . . . . .
C16 C 0.28149(10) 0.9652(3) 0.24106(16) 0.0563(10) Uani 1 1 d . . . . .
H16 H 0.262092 0.995268 0.226881 0.068 Uiso 1 1 calc R U . . .
C17 C 0.29826(11) 0.9398(3) 0.20878(16) 0.0593(11) Uani 1 1 d . . . . .
H17 H 0.290517 0.951215 0.171689 0.071 Uiso 1 1 calc R U . . .
C18 C 0.34581(12) 0.8673(3) 0.19935(16) 0.0589(12) Uani 1 1 d . . . . .
H18 H 0.338855 0.877071 0.162052 0.071 Uiso 1 1 calc R U . . .
C19 C 0.37351(12) 0.8256(3) 0.22156(17) 0.0593(12) Uani 1 1 d . . . . .
H19 H 0.385748 0.806883 0.199855 0.071 Uiso 1 1 calc R U . . .
C20 C 0.38425(10) 0.8097(3) 0.27727(16) 0.0508(9) Uani 1 1 d . . . . .
H20 H 0.403622 0.780280 0.292744 0.061 Uiso 1 1 calc R U . . .
C21 C 0.36657(8) 0.8372(3) 0.30877(14) 0.0422(7) Uani 1 1 d . . . . .
H21 H 0.373955 0.827159 0.346024 0.051 Uiso 1 1 calc R U . . .
C22 C 0.33753(9) 0.8801(3) 0.28623(13) 0.0402(7) Uani 1 1 d . . . . .
C23 C 0.32721(10) 0.8963(3) 0.23013(14) 0.0489(9) Uani 1 1 d . . . . .
C24 C 0.26985(9) 1.0081(3) 0.41728(18) 0.0560(10) Uani 1 1 d . . . . .
H24A H 0.260262 0.944656 0.418077 0.067 Uiso 1 1 calc R U . . .
H24B H 0.253995 1.056674 0.402239 0.067 Uiso 1 1 calc R U . . .
H24C H 0.281463 1.027113 0.453450 0.067 Uiso 1 1 calc R U . . .
C25 C 0.32979(9) 0.4062(3) 0.43414(15) 0.0449(8) Uani 1 1 d . . . . .
H25A H 0.319524 0.342370 0.425351 0.054 Uiso 1 1 calc R U . . .
H25B H 0.338793 0.409756 0.473146 0.054 Uiso 1 1 calc R U . . .
C26 C 0.35521(9) 0.4143(3) 0.40785(15) 0.0459(8) Uani 1 1 d . . . . .
H26A H 0.369458 0.358917 0.419237 0.055 Uiso 1 1 calc R U . . .
H26B H 0.346150 0.410397 0.368864 0.055 Uiso 1 1 calc R U . . .
C27 C 0.28920(8) 0.4969(3) 0.45386(14) 0.0446(8) Uani 1 1 d . . . . .
H27A H 0.280840 0.432899 0.459570 0.053 Uiso 1 1 calc R U . . .
H27B H 0.271681 0.540373 0.437678 0.053 Uiso 1 1 calc R U . . .
C28 C 0.30711(7) 0.5382(2) 0.50717(13) 0.0369(6) Uani 1 1 d . . . . .
C29 C 0.29563(8) 0.5205(3) 0.54985(16) 0.0472(8) Uani 1 1 d . . . . .
H29 H 0.277581 0.483063 0.544896 0.057 Uiso 1 1 calc R U . . .
C30 C 0.31056(9) 0.5574(3) 0.59839(16) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.302641 0.547885 0.627393 0.056 Uiso 1 1 calc R U . . .
C31 C 0.35500(8) 0.6476(3) 0.65527(14) 0.0425(7) Uani 1 1 d . . . . .
H31 H 0.348027 0.638668 0.685384 0.051 Uiso 1 1 calc R U . . .
C32 C 0.38144(8) 0.6966(3) 0.66016(13) 0.0429(7) Uani 1 1 d . . . . .
H32 H 0.393069 0.720764 0.693848 0.051 Uiso 1 1 calc R U . . .
C33 C 0.39169(8) 0.7117(3) 0.61568(13) 0.0411(7) Uani 1 1 d . . . . .
H33 H 0.410123 0.746543 0.619642 0.049 Uiso 1 1 calc R U . . .
C34 C 0.37548(7) 0.6768(3) 0.56650(12) 0.0365(6) Uani 1 1 d . . . . .
H34 H 0.382749 0.687259 0.536835 0.044 Uiso 1 1 calc R U . . .
C35 C 0.34809(7) 0.6255(2) 0.56033(12) 0.0317(6) Uani 1 1 d . . . . .
C36 C 0.33782(8) 0.6099(3) 0.60542(13) 0.0374(7) Uani 1 1 d . . . . .
C37 C 0.28566(9) 0.4650(3) 0.36308(15) 0.0523(9) Uani 1 1 d . . . . .
H37A H 0.274269 0.405177 0.364182 0.063 Uiso 1 1 calc R U . . .
H37B H 0.297201 0.457419 0.337528 0.063 Uiso 1 1 calc R U . . .
H37C H 0.271331 0.519381 0.352255 0.063 Uiso 1 1 calc R U . . .
C38 C 0.38760(8) 0.5336(3) 0.38130(16) 0.0480(8) Uani 1 1 d . . . . .
H38A H 0.399784 0.477412 0.375726 0.058 Uiso 1 1 calc R U . . .
H38B H 0.401908 0.588045 0.394946 0.058 Uiso 1 1 calc R U . . .
C39 C 0.36552(9) 0.5628(3) 0.32844(15) 0.0442(8) Uani 1 1 d . . . . .
C40 C 0.37466(11) 0.5484(3) 0.28227(18) 0.0564(10) Uani 1 1 d . . . . .
H40 H 0.393615 0.517694 0.284864 0.068 Uiso 1 1 calc R U . . .
C41 C 0.35643(11) 0.5781(3) 0.23462(17) 0.0578(11) Uani 1 1 d . . . . .
H41 H 0.362738 0.570456 0.203722 0.069 Uiso 1 1 calc R U . . .
C42 C 0.30719(12) 0.6548(3) 0.18290(15) 0.0583(12) Uani 1 1 d . . . . .
H42 H 0.312409 0.648888 0.150837 0.070 Uiso 1 1 calc R U . . .
C43 C 0.28034(11) 0.6952(3) 0.18156(14) 0.0555(11) Uani 1 1 d . . . . .
H43 H 0.267029 0.718256 0.148891 0.067 Uiso 1 1 calc R U . . .
C44 C 0.27178(10) 0.7035(3) 0.22819(15) 0.0488(9) Uani 1 1 d . . . . .
H44 H 0.252590 0.731324 0.226771 0.059 Uiso 1 1 calc R U . . .
C45 C 0.29108(9) 0.6714(3) 0.27607(14) 0.0435(8) Uani 1 1 d . . . . .
H45 H 0.284996 0.676666 0.307322 0.052 Uiso 1 1 calc R U . . .
C46 C 0.31967(9) 0.6311(3) 0.27878(13) 0.0413(7) Uani 1 1 d . . . . .
C47 C 0.32818(10) 0.6203(3) 0.23117(15) 0.0488(9) Uani 1 1 d . . . . .
C48 C 0.39571(9) 0.5019(3) 0.47445(15) 0.0518(9) Uani 1 1 d . . . . .
H48A H 0.411171 0.453220 0.473692 0.062 Uiso 1 1 calc R U . . .
H48B H 0.385732 0.483478 0.501059 0.062 Uiso 1 1 calc R U . . .
H48C H 0.405534 0.565476 0.483584 0.062 Uiso 1 1 calc R U . . .
C49 C 0.48837(9) 0.5826(2) 0.22292(16) 0.0462(8) Uani 1 1 d . . . . .
H49A H 0.476125 0.643019 0.218335 0.055 Uiso 1 1 calc R U . . .
H49B H 0.499079 0.581708 0.195475 0.055 Uiso 1 1 calc R U . . .
C50 C 0.45323(8) 0.4782(3) 0.15849(15) 0.0480(8) Uani 1 1 d . . . . .
H50A H 0.443861 0.539270 0.141227 0.058 Uiso 1 1 calc R U . . .
H50B H 0.436592 0.430305 0.154551 0.058 Uiso 1 1 calc R U . . .
C51 C 0.52501(8) 0.4404(3) 0.37033(14) 0.0428(7) Uani 1 1 d . . . . .
C52 C 0.53358(10) 0.4527(3) 0.42570(16) 0.0550(10) Uani 1 1 d . . . . .
H52 H 0.551900 0.486410 0.443293 0.066 Uiso 1 1 calc R U . . .
C53 C 0.51571(11) 0.4167(3) 0.45414(16) 0.0576(10) Uani 1 1 d . . . . .
H53 H 0.521915 0.422226 0.491710 0.069 Uiso 1 1 calc R U . . .
C54 C 0.46745(11) 0.3346(3) 0.45370(17) 0.0554(10) Uani 1 1 d . . . . .
H54 H 0.472607 0.339740 0.491214 0.066 Uiso 1 1 calc R U . . .
C55 C 0.44055(11) 0.2925(3) 0.42579(18) 0.0569(10) Uani 1 1 d . . . . .
H55 H 0.426923 0.268433 0.443741 0.068 Uiso 1 1 calc R U . . .
C56 C 0.43299(11) 0.2848(3) 0.36987(19) 0.0544(9) Uani 1 1 d . . . . .
H56 H 0.414080 0.256282 0.350474 0.065 Uiso 1 1 calc R U . . .
C57 C 0.45239(9) 0.3177(3) 0.34348(16) 0.0476(8) Uani 1 1 d . . . . .
H57 H 0.446926 0.311492 0.305987 0.057 Uiso 1 1 calc R U . . .
C58 C 0.48068(9) 0.3611(3) 0.37144(14) 0.0411(7) Uani 1 1 d . . . . .
C59 C 0.48773(10) 0.3707(3) 0.42704(15) 0.0473(8) Uani 1 1 d . . . . .
C60 C 0.44344(9) 0.5132(3) 0.24129(18) 0.0534(9) Uani 1 1 d . . . . .
H60A H 0.431341 0.570419 0.225728 0.064 Uiso 1 1 calc R U . . .
H60B H 0.452902 0.523664 0.279389 0.064 Uiso 1 1 calc R U . . .
H60C H 0.430096 0.456032 0.235863 0.064 Uiso 1 1 calc R U . . .
C61 C 0.51383(15) -0.1182(3) 0.2400(2) 0.0786(18) Uani 1 1 d . . . . .
H61A H 0.525779 -0.178298 0.252041 0.094 Uiso 1 1 calc R U . . .
H61B H 0.506943 -0.118399 0.200712 0.094 Uiso 1 1 calc R U . . .
C62 C 0.55273(10) -0.0138(4) 0.22450(17) 0.0671(14) Uani 1 1 d . . . . .
H62A H 0.563304 -0.074540 0.220224 0.081 Uiso 1 1 calc R U . . .
H62B H 0.568583 0.034121 0.242387 0.081 Uiso 1 1 calc R U . . .
C63 C 0.46436(8) 0.0246(3) 0.32987(15) 0.0466(8) Uani 1 1 d . . . . .
C64 C 0.45078(9) 0.0124(4) 0.37103(18) 0.0573(10) Uani 1 1 d . . . . .
H64 H 0.431711 -0.020160 0.364215 0.069 Uiso 1 1 calc R U . . .
C65 C 0.46508(9) 0.0473(3) 0.42021(18) 0.0550(10) Uani 1 1 d . . . . .
H65 H 0.455741 0.041731 0.447692 0.066 Uiso 1 1 calc R U . . .
C66 C 0.51081(10) 0.1266(3) 0.48102(15) 0.0513(9) Uani 1 1 d . . . . .
H66 H 0.502218 0.122781 0.509527 0.062 Uiso 1 1 calc R U . . .
C67 C 0.53921(11) 0.1653(3) 0.48926(14) 0.0525(9) Uani 1 1 d . . . . .
H67 H 0.550534 0.187016 0.523672 0.063 Uiso 1 1 calc R U . . .
C68 C 0.55186(10) 0.1732(3) 0.44691(14) 0.0503(9) Uani 1 1 d . . . . .
H68 H 0.571774 0.199559 0.453061 0.060 Uiso 1 1 calc R U . . .
C69 C 0.53559(9) 0.1430(3) 0.39674(13) 0.0436(8) Uani 1 1 d . . . . .
H69 H 0.544091 0.150568 0.368302 0.052 Uiso 1 1 calc R U . . .
C70 C 0.50638(8) 0.1011(3) 0.38723(13) 0.0378(7) Uani 1 1 d . . . . .
C71 C 0.49407(9) 0.0920(3) 0.43023(15) 0.0431(8) Uani 1 1 d . . . . .
C72 C 0.55325(13) -0.0467(5) 0.31384(18) 0.087(2) Uani 1 1 d . . . . .
H72A H 0.564791 0.013201 0.326089 0.104 Uiso 1 1 calc R U . . .
H72B H 0.567507 -0.100358 0.315194 0.104 Uiso 1 1 calc R U . . .
H72C H 0.540547 -0.061536 0.336796 0.104 Uiso 1 1 calc R U . . .


#==============================================================================
_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 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 N2 2.334(3) . ?
Cd1 N1 2.345(3) . ?
Cd1 N4 2.464(3) . ?
Cd1 N3 2.484(3) . ?
Cd1 Cl2 2.5643(9) . ?
Cd1 Cl1 2.5925(9) . ?
Cd2 N6 2.329(3) . ?
Cd2 N5 2.334(3) . ?
Cd2 N8 2.496(3) . ?
Cd2 N7 2.527(3) . ?
Cd2 Cl1 2.5661(9) . ?
Cd2 Cl2 2.5822(9) . ?
Cd3 N9 2.334(3) 2_655 ?
Cd3 N9 2.334(3) . ?
Cd3 N10 2.503(3) 2_655 ?
Cd3 N10 2.503(3) . ?
Cd3 Cl3 2.5848(9) 2_655 ?
Cd3 Cl3 2.5849(9) . ?
Cd4 N11 2.346(3) . ?
Cd4 N11 2.346(3) 2_655 ?
Cd4 N12 2.486(3) 2_655 ?
Cd4 N12 2.487(3) . ?
Cd4 Cl3 2.5696(9) 2_655 ?
Cd4 Cl3 2.5696(9) . ?
Cl4 O2 1.349(6) . ?
Cl4 O4 1.370(7) . ?
Cl4 O3 1.392(7) . ?
Cl4 O1 1.436(4) . ?
Cl5 O5 1.221(9) . ?
Cl5 O8 1.332(12) . ?
Cl5 O7 1.377(5) . ?
Cl5 O6 1.429(6) . ?
Cl6 O10 0.763(10) . ?
Cl6 O11 1.084(11) . ?
Cl6 O9 1.165(16) . ?
Cl6 O12 1.569(13) . ?
Cl7 O13 0.919(11) . ?
Cl7 O15 1.176(14) . ?
Cl7 O14 1.376(14) . ?
Cl7 O16 1.636(19) . ?
O9 O10 1.200(15) . ?
O10 O12 1.211(13) . ?
O10 O11 1.477(13) . ?
O13 O16 0.87(3) . ?
N1 C3 1.468(5) . ?
N1 C13 1.479(5) . ?
N1 C1 1.485(5) . ?
N2 C24 1.475(5) . ?
N2 C14 1.477(5) . ?
N2 C2 1.486(5) . ?
N3 C4 1.321(4) . ?
N3 C11 1.386(4) . ?
N4 C15 1.319(5) . ?
N4 C22 1.375(5) . ?
N5 C27 1.474(5) . ?
N5 C37 1.475(4) . ?
N5 C25 1.479(5) . ?
N6 C48 1.476(4) . ?
N6 C38 1.477(5) . ?
N6 C26 1.496(5) . ?
N7 C28 1.321(4) . ?
N7 C35 1.387(4) . ?
N8 C39 1.313(5) . ?
N8 C46 1.388(5) . ?
N9 C50 1.473(5) . ?
N9 C60 1.482(5) . ?
N9 C49 1.488(5) . ?
N10 C51 1.319(4) . ?
N10 C58 1.385(5) . ?
N11 C62 1.465(6) . ?
N11 C61 1.467(7) . ?
N11 C72 1.474(5) . ?
N12 C63 1.325(4) . ?
N12 C70 1.379(4) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.518(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.412(5) . ?
C5 C6 1.354(6) . ?
C5 H5 0.9500 . ?
C6 C12 1.414(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(6) . ?
C7 C12 1.408(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.507(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.411(5) . ?
C16 C17 1.354(7) . ?
C16 H16 0.9500 . ?
C17 C23 1.410(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.357(7) . ?
C18 C23 1.401(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.432(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.401(5) . ?
C29 C30 1.358(6) . ?
C29 H29 0.9500 . ?
C30 C36 1.407(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.359(5) . ?
C31 C36 1.415(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.406(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.422(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.513(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.417(5) . ?
C40 C41 1.349(7) . ?
C40 H40 0.9500 . ?
C41 C47 1.397(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.342(7) . ?
C42 C47 1.429(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.432(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C49 1.506(7) 2_655 ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.517(5) 2_655 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.407(5) . ?
C52 C53 1.360(7) . ?
C52 H52 0.9500 . ?
C53 C59 1.417(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.362(7) . ?
C54 C59 1.414(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.417(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.361(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.418(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.413(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C61 1.513(13) 2_655 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.511(6) 2_655 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.416(5) . ?
C64 C65 1.356(6) . ?
C64 H64 0.9500 . ?
C65 C71 1.416(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.363(6) . ?
C66 C71 1.414(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.410(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.410(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.417(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
N2 Cd1 N1 79.31(11) . . ?
N2 Cd1 N4 72.25(11) . . ?
N1 Cd1 N4 93.13(10) . . ?
N2 Cd1 N3 93.67(10) . . ?
N1 Cd1 N3 71.29(10) . . ?
N4 Cd1 N3 161.01(10) . . ?
N2 Cd1 Cl2 173.79(8) . . ?
N1 Cd1 Cl2 97.00(8) . . ?
N4 Cd1 Cl2 103.15(7) . . ?
N3 Cd1 Cl2 89.83(7) . . ?
N2 Cd1 Cl1 93.24(8) . . ?
N1 Cd1 Cl1 168.15(7) . . ?
N4 Cd1 Cl1 93.33(7) . . ?
N3 Cd1 Cl1 100.29(7) . . ?
Cl2 Cd1 Cl1 91.18(3) . . ?
N6 Cd2 N5 79.64(11) . . ?
N6 Cd2 N8 71.51(10) . . ?
N5 Cd2 N8 93.40(10) . . ?
N6 Cd2 N7 95.37(10) . . ?
N5 Cd2 N7 70.67(9) . . ?
N8 Cd2 N7 161.30(10) . . ?
N6 Cd2 Cl1 170.90(7) . . ?
N5 Cd2 Cl1 95.67(8) . . ?
N8 Cd2 Cl1 101.21(7) . . ?
N7 Cd2 Cl1 90.35(6) . . ?
N6 Cd2 Cl2 94.57(8) . . ?
N5 Cd2 Cl2 168.38(7) . . ?
N8 Cd2 Cl2 94.28(7) . . ?
N7 Cd2 Cl2 100.13(6) . . ?
Cl1 Cd2 Cl2 91.38(3) . . ?
N9 Cd3 N9 79.48(15) 2_655 . ?
N9 Cd3 N10 94.38(10) 2_655 2_655 ?
N9 Cd3 N10 71.59(10) . 2_655 ?
N9 Cd3 N10 71.59(10) 2_655 . ?
N9 Cd3 N10 94.38(10) . . ?
N10 Cd3 N10 162.09(14) 2_655 . ?
N9 Cd3 Cl3 96.93(8) 2_655 2_655 ?
N9 Cd3 Cl3 169.68(8) . 2_655 ?
N10 Cd3 Cl3 99.22(7) 2_655 2_655 ?
N10 Cd3 Cl3 93.63(7) . 2_655 ?
N9 Cd3 Cl3 169.68(8) 2_655 . ?
N9 Cd3 Cl3 96.93(8) . . ?
N10 Cd3 Cl3 93.63(7) 2_655 . ?
N10 Cd3 Cl3 99.22(7) . . ?
Cl3 Cd3 Cl3 88.19(4) 2_655 . ?
N11 Cd4 N11 78.6(2) . 2_655 ?
N11 Cd4 N12 71.23(11) . 2_655 ?
N11 Cd4 N12 93.67(12) 2_655 2_655 ?
N11 Cd4 N12 93.67(12) . . ?
N11 Cd4 N12 71.23(11) 2_655 . ?
N12 Cd4 N12 160.83(14) 2_655 . ?
N11 Cd4 Cl3 96.95(11) . 2_655 ?
N11 Cd4 Cl3 169.91(8) 2_655 2_655 ?
N12 Cd4 Cl3 93.41(7) 2_655 2_655 ?
N12 Cd4 Cl3 100.27(7) . 2_655 ?
N11 Cd4 Cl3 169.91(8) . . ?
N11 Cd4 Cl3 96.95(11) 2_655 . ?
N12 Cd4 Cl3 100.27(7) 2_655 . ?
N12 Cd4 Cl3 93.41(7) . . ?
Cl3 Cd4 Cl3 88.85(4) 2_655 . ?
Cd2 Cl1 Cd1 88.31(3) . . ?
Cd1 Cl2 Cd2 88.57(3) . . ?
Cd4 Cl3 Cd3 91.48(3) . . ?
O2 Cl4 O4 109.8(6) . . ?
O2 Cl4 O3 107.2(6) . . ?
O4 Cl4 O3 110.8(5) . . ?
O2 Cl4 O1 106.4(3) . . ?
O4 Cl4 O1 110.2(4) . . ?
O3 Cl4 O1 112.3(4) . . ?
O5 Cl5 O8 124.4(12) . . ?
O5 Cl5 O7 110.7(8) . . ?
O8 Cl5 O7 100.6(8) . . ?
O5 Cl5 O6 111.4(7) . . ?
O8 Cl5 O6 97.4(6) . . ?
O7 Cl5 O6 111.3(4) . . ?
O10 Cl6 O11 104.8(13) . . ?
O10 Cl6 O9 73.7(14) . . ?
O11 Cl6 O9 137(2) . . ?
O10 Cl6 O12 48.8(9) . . ?
O11 Cl6 O12 108.1(8) . . ?
O9 Cl6 O12 102.2(12) . . ?
O13 Cl7 O15 128.7(14) . . ?
O13 Cl7 O14 125.7(12) . . ?
O15 Cl7 O14 99.9(9) . . ?
O13 Cl7 O16 23(2) . . ?
O15 Cl7 O16 132.8(9) . . ?
O14 Cl7 O16 127.2(7) . . ?
Cl6 O9 O10 37.6(6) . . ?
Cl6 O10 O9 68.7(15) . . ?
Cl6 O10 O12 102.9(13) . . ?
O9 O10 O12 125(2) . . ?
Cl6 O10 O11 45.2(10) . . ?
O9 O10 O11 102.4(14) . . ?
O12 O10 O11 107.0(10) . . ?
Cl6 O11 O10 30.0(5) . . ?
O10 O12 Cl6 28.3(6) . . ?
O16 O13 Cl7 133(4) . . ?
O13 O16 Cl7 24.4(18) . . ?
C3 N1 C13 110.0(3) . . ?
C3 N1 C1 111.3(3) . . ?
C13 N1 C1 110.5(3) . . ?
C3 N1 Cd1 106.5(2) . . ?
C13 N1 Cd1 114.1(2) . . ?
C1 N1 Cd1 104.4(2) . . ?
C24 N2 C14 109.2(3) . . ?
C24 N2 C2 111.6(3) . . ?
C14 N2 C2 110.7(3) . . ?
C24 N2 Cd1 113.4(2) . . ?
C14 N2 Cd1 106.2(2) . . ?
C2 N2 Cd1 105.7(2) . . ?
C4 N3 C11 118.9(3) . . ?
C4 N3 Cd1 109.4(2) . . ?
C11 N3 Cd1 130.7(2) . . ?
C15 N4 C22 118.6(3) . . ?
C15 N4 Cd1 110.7(2) . . ?
C22 N4 Cd1 130.7(2) . . ?
C27 N5 C37 108.6(3) . . ?
C27 N5 C25 110.3(3) . . ?
C37 N5 C25 112.0(3) . . ?
C27 N5 Cd2 107.7(2) . . ?
C37 N5 Cd2 113.1(2) . . ?
C25 N5 Cd2 104.9(2) . . ?
C48 N6 C38 109.8(3) . . ?
C48 N6 C26 111.5(3) . . ?
C38 N6 C26 111.2(3) . . ?
C48 N6 Cd2 111.7(2) . . ?
C38 N6 Cd2 107.3(2) . . ?
C26 N6 Cd2 105.1(2) . . ?
C28 N7 C35 117.6(3) . . ?
C28 N7 Cd2 110.0(2) . . ?
C35 N7 Cd2 131.6(2) . . ?
C39 N8 C46 118.1(3) . . ?
C39 N8 Cd2 110.9(2) . . ?
C46 N8 Cd2 130.7(2) . . ?
C50 N9 C60 109.2(3) . . ?
C50 N9 C49 110.4(3) . . ?
C60 N9 C49 111.0(3) . . ?
C50 N9 Cd3 107.5(2) . . ?
C60 N9 Cd3 114.2(2) . . ?
C49 N9 Cd3 104.4(2) . . ?
C51 N10 C58 117.7(3) . . ?
C51 N10 Cd3 110.0(2) . . ?
C58 N10 Cd3 131.6(2) . . ?
C62 N11 C61 111.1(4) . . ?
C62 N11 C72 109.2(4) . . ?
C61 N11 C72 111.8(4) . . ?
C62 N11 Cd4 107.0(3) . . ?
C61 N11 Cd4 105.2(3) . . ?
C72 N11 Cd4 112.5(3) . . ?
C63 N12 C70 117.9(3) . . ?
C63 N12 Cd4 110.2(2) . . ?
C70 N12 Cd4 131.1(2) . . ?
N1 C1 C2 112.3(3) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 111.8(3) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 114.3(3) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N3 C4 C5 122.3(3) . . ?
N3 C4 C3 119.7(3) . . ?
C5 C4 C3 118.0(3) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C12 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C12 C6 H6 119.9 . . ?
C8 C7 C12 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N3 C11 C10 119.9(3) . . ?
N3 C11 C12 121.4(3) . . ?
C10 C11 C12 118.7(3) . . ?
C7 C12 C6 123.2(3) . . ?
C7 C12 C11 119.5(3) . . ?
C6 C12 C11 117.3(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 112.9(3) . . ?
N2 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 C16 123.2(4) . . ?
N4 C15 C14 119.4(3) . . ?
C16 C15 C14 117.4(3) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C23 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C23 C17 H17 119.9 . . ?
C19 C18 C23 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C23 C18 H18 119.2 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N4 C22 C21 120.0(3) . . ?
N4 C22 C23 121.4(4) . . ?
C21 C22 C23 118.6(4) . . ?
C18 C23 C17 123.5(4) . . ?
C18 C23 C22 119.1(4) . . ?
C17 C23 C22 117.4(4) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 111.2(3) . . ?
N5 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N6 C26 C25 112.1(3) . . ?
N6 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N6 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N5 C27 C28 114.6(3) . . ?
N5 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
N5 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N7 C28 C29 124.0(3) . . ?
N7 C28 C27 119.0(3) . . ?
C29 C28 C27 117.0(3) . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C36 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C36 C30 H30 120.2 . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C36 C31 H31 119.9 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N7 C35 C34 119.5(3) . . ?
N7 C35 C36 121.4(3) . . ?
C34 C35 C36 119.1(3) . . ?
C30 C36 C31 122.4(3) . . ?
C30 C36 C35 118.1(3) . . ?
C31 C36 C35 119.5(3) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 113.9(3) . . ?
N6 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N6 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N8 C39 C40 123.1(4) . . ?
N8 C39 C38 118.9(3) . . ?
C40 C39 C38 117.9(4) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C47 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C47 C41 H41 120.3 . . ?
C43 C42 C47 121.9(4) . . ?
C43 C42 H42 119.1 . . ?
C47 C42 H42 119.1 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N8 C46 C45 119.7(3) . . ?
N8 C46 C47 120.9(4) . . ?
C45 C46 C47 119.4(4) . . ?
C41 C47 C42 124.0(4) . . ?
C41 C47 C46 118.5(4) . . ?
C42 C47 C46 117.5(4) . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C49 111.7(3) . 2_655 ?
N9 C49 H49A 109.3 . . ?
C49 C49 H49A 109.3 2_655 . ?
N9 C49 H49B 109.3 . . ?
C49 C49 H49B 109.3 2_655 . ?
H49A C49 H49B 107.9 . . ?
N9 C50 C51 114.4(3) . 2_655 ?
N9 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 2_655 . ?
N9 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 2_655 . ?
H50A C50 H50B 107.6 . . ?
N10 C51 C52 122.9(4) . . ?
N10 C51 C50 119.7(3) . 2_655 ?
C52 C51 C50 117.4(3) . 2_655 ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C59 119.2(4) . . ?
C52 C53 H53 120.4 . . ?
C59 C53 H53 120.4 . . ?
C55 C54 C59 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C59 C54 H54 119.9 . . ?
C54 C55 C56 119.7(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
N10 C58 C59 122.6(3) . . ?
N10 C58 C57 119.3(3) . . ?
C59 C58 C57 118.0(4) . . ?
C58 C59 C54 120.4(4) . . ?
C58 C59 C53 117.2(4) . . ?
C54 C59 C53 122.4(4) . . ?
N9 C60 H60A 109.5 . . ?
N9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N11 C61 C61 112.2(3) . 2_655 ?
N11 C61 H61A 109.2 . . ?
C61 C61 H61A 109.2 2_655 . ?
N11 C61 H61B 109.2 . . ?
C61 C61 H61B 109.2 2_655 . ?
H61A C61 H61B 107.9 . . ?
N11 C62 C63 114.7(3) . 2_655 ?
N11 C62 H62A 108.6 . . ?
C63 C62 H62A 108.6 2_655 . ?
N11 C62 H62B 108.6 . . ?
C63 C62 H62B 108.6 2_655 . ?
H62A C62 H62B 107.6 . . ?
N12 C63 C64 123.0(4) . . ?
N12 C63 C62 119.1(3) . 2_655 ?
C64 C63 C62 117.8(3) . 2_655 ?
C65 C64 C63 119.7(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C71 119.4(4) . . ?
C64 C65 H65 120.3 . . ?
C71 C65 H65 120.3 . . ?
C67 C66 C71 120.3(4) . . ?
C67 C66 H66 119.9 . . ?
C71 C66 H66 119.9 . . ?
C66 C67 C68 120.2(4) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
N12 C70 C69 119.3(3) . . ?
N12 C70 C71 122.2(3) . . ?
C69 C70 C71 118.6(3) . . ?
C66 C71 C65 122.4(4) . . ?
C66 C71 C70 119.9(4) . . ?
C65 C71 C70 117.7(4) . . ?
N11 C72 H72A 109.5 . . ?
N11 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N11 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
O11 Cl6 O9 O10 94(2) . . . . ?
O12 Cl6 O9 O10 -40.0(13) . . . . ?
O11 Cl6 O10 O9 -135(2) . . . . ?
O12 Cl6 O10 O9 123(2) . . . . ?
O11 Cl6 O10 O12 101.3(11) . . . . ?
O9 Cl6 O10 O12 -123(2) . . . . ?
O9 Cl6 O10 O11 135(2) . . . . ?
O12 Cl6 O10 O11 -101.3(11) . . . . ?
Cl6 O9 O10 O12 90.9(17) . . . . ?
Cl6 O9 O10 O11 -30.7(15) . . . . ?
O9 Cl6 O11 O10 -82(2) . . . . ?
O12 Cl6 O11 O10 50.9(10) . . . . ?
O9 O10 O11 Cl6 42(2) . . . . ?
O12 O10 O11 Cl6 -91.4(14) . . . . ?
O9 O10 O12 Cl6 -73(2) . . . . ?
O11 O10 O12 Cl6 46.7(11) . . . . ?
O11 Cl6 O12 O10 -94.1(15) . . . . ?
O9 Cl6 O12 O10 55(2) . . . . ?
O15 Cl7 O13 O16 110(3) . . . . ?
O14 Cl7 O13 O16 -102(4) . . . . ?
O15 Cl7 O16 O13 -90(4) . . . . ?
O14 Cl7 O16 O13 95(3) . . . . ?
C3 N1 C1 C2 -158.5(3) . . . . ?
C13 N1 C1 C2 79.1(4) . . . . ?
Cd1 N1 C1 C2 -44.0(3) . . . . ?
C24 N2 C2 C1 82.7(4) . . . . ?
C14 N2 C2 C1 -155.5(3) . . . . ?
Cd1 N2 C2 C1 -41.0(4) . . . . ?
N1 C1 C2 N2 61.5(4) . . . . ?
C13 N1 C3 C4 -168.1(3) . . . . ?
C1 N1 C3 C4 69.1(4) . . . . ?
Cd1 N1 C3 C4 -44.0(3) . . . . ?
C11 N3 C4 C5 3.7(5) . . . . ?
Cd1 N3 C4 C5 -166.2(3) . . . . ?
C11 N3 C4 C3 -176.9(3) . . . . ?
Cd1 N3 C4 C3 13.3(4) . . . . ?
N1 C3 C4 N3 20.7(5) . . . . ?
N1 C3 C4 C5 -159.8(3) . . . . ?
N3 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C4 C5 C6 C12 -1.9(6) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C4 N3 C11 C10 176.3(3) . . . . ?
Cd1 N3 C11 C10 -16.4(5) . . . . ?
C4 N3 C11 C12 -2.8(5) . . . . ?
Cd1 N3 C11 C12 164.5(2) . . . . ?
C9 C10 C11 N3 -177.3(3) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C8 C7 C12 C6 177.8(4) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
C5 C6 C12 C7 -176.2(4) . . . . ?
C5 C6 C12 C11 2.6(5) . . . . ?
N3 C11 C12 C7 178.6(3) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
N3 C11 C12 C6 -0.3(5) . . . . ?
C10 C11 C12 C6 -179.5(3) . . . . ?
C24 N2 C14 C15 -169.8(3) . . . . ?
C2 N2 C14 C15 67.0(4) . . . . ?
Cd1 N2 C14 C15 -47.2(3) . . . . ?
C22 N4 C15 C16 0.1(6) . . . . ?
Cd1 N4 C15 C16 -178.7(3) . . . . ?
C22 N4 C15 C14 178.0(3) . . . . ?
Cd1 N4 C15 C14 -0.9(4) . . . . ?
N2 C14 C15 N4 33.5(5) . . . . ?
N2 C14 C15 C16 -148.6(3) . . . . ?
N4 C15 C16 C17 0.5(6) . . . . ?
C14 C15 C16 C17 -177.4(4) . . . . ?
C15 C16 C17 C23 -0.8(6) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C15 N4 C22 C21 179.2(3) . . . . ?
Cd1 N4 C22 C21 -2.2(5) . . . . ?
C15 N4 C22 C23 -0.4(5) . . . . ?
Cd1 N4 C22 C23 178.2(2) . . . . ?
C20 C21 C22 N4 179.0(3) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C19 C18 C23 C17 -179.9(4) . . . . ?
C19 C18 C23 C22 -1.0(6) . . . . ?
C16 C17 C23 C18 179.5(4) . . . . ?
C16 C17 C23 C22 0.6(6) . . . . ?
N4 C22 C23 C18 -178.9(3) . . . . ?
C21 C22 C23 C18 1.4(5) . . . . ?
N4 C22 C23 C17 0.1(5) . . . . ?
C21 C22 C23 C17 -179.6(3) . . . . ?
C27 N5 C25 C26 -160.5(3) . . . . ?
C37 N5 C25 C26 78.3(4) . . . . ?
Cd2 N5 C25 C26 -44.8(3) . . . . ?
C48 N6 C26 C25 80.5(4) . . . . ?
C38 N6 C26 C25 -156.6(3) . . . . ?
Cd2 N6 C26 C25 -40.7(3) . . . . ?
N5 C25 C26 N6 61.8(4) . . . . ?
C37 N5 C27 C28 -167.7(3) . . . . ?
C25 N5 C27 C28 69.1(4) . . . . ?
Cd2 N5 C27 C28 -44.8(3) . . . . ?
C35 N7 C28 C29 1.9(5) . . . . ?
Cd2 N7 C28 C29 -168.8(3) . . . . ?
C35 N7 C28 C27 -179.3(3) . . . . ?
Cd2 N7 C28 C27 10.0(4) . . . . ?
N5 C27 C28 N7 22.9(5) . . . . ?
N5 C27 C28 C29 -158.2(3) . . . . ?
N7 C28 C29 C30 -0.1(6) . . . . ?
C27 C28 C29 C30 -178.9(4) . . . . ?
C28 C29 C30 C36 -2.2(6) . . . . ?
C36 C31 C32 C33 1.1(6) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C28 N7 C35 C34 177.1(3) . . . . ?
Cd2 N7 C35 C34 -14.6(4) . . . . ?
C28 N7 C35 C36 -1.5(4) . . . . ?
Cd2 N7 C35 C36 166.7(2) . . . . ?
C33 C34 C35 N7 -179.3(3) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C29 C30 C36 C31 -177.9(4) . . . . ?
C29 C30 C36 C35 2.4(6) . . . . ?
C32 C31 C36 C30 179.0(4) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
N7 C35 C36 C30 -0.6(5) . . . . ?
C34 C35 C36 C30 -179.2(3) . . . . ?
N7 C35 C36 C31 179.8(3) . . . . ?
C34 C35 C36 C31 1.1(5) . . . . ?
C48 N6 C38 C39 -167.1(3) . . . . ?
C26 N6 C38 C39 69.0(4) . . . . ?
Cd2 N6 C38 C39 -45.5(3) . . . . ?
C46 N8 C39 C40 -0.3(5) . . . . ?
Cd2 N8 C39 C40 -174.9(3) . . . . ?
C46 N8 C39 C38 178.1(3) . . . . ?
Cd2 N8 C39 C38 3.6(4) . . . . ?
N6 C38 C39 N8 28.5(5) . . . . ?
N6 C38 C39 C40 -153.0(3) . . . . ?
N8 C39 C40 C41 2.0(6) . . . . ?
C38 C39 C40 C41 -176.4(4) . . . . ?
C39 C40 C41 C47 -2.0(7) . . . . ?
C47 C42 C43 C44 -1.0(6) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C39 N8 C46 C45 178.6(3) . . . . ?
Cd2 N8 C46 C45 -8.1(5) . . . . ?
C39 N8 C46 C47 -1.3(5) . . . . ?
Cd2 N8 C46 C47 172.0(2) . . . . ?
C44 C45 C46 N8 177.9(3) . . . . ?
C44 C45 C46 C47 -2.2(5) . . . . ?
C40 C41 C47 C42 179.7(4) . . . . ?
C40 C41 C47 C46 0.4(6) . . . . ?
C43 C42 C47 C41 -179.8(4) . . . . ?
C43 C42 C47 C46 -0.5(6) . . . . ?
N8 C46 C47 C41 1.3(5) . . . . ?
C45 C46 C47 C41 -178.6(4) . . . . ?
N8 C46 C47 C42 -178.0(3) . . . . ?
C45 C46 C47 C42 2.1(5) . . . . ?
C50 N9 C49 C49 -159.1(4) . . . 2_655 ?
C60 N9 C49 C49 79.7(4) . . . 2_655 ?
Cd3 N9 C49 C49 -43.8(4) . . . 2_655 ?
C60 N9 C50 C51 -168.0(3) . . . 2_655 ?
C49 N9 C50 C51 69.7(4) . . . 2_655 ?
Cd3 N9 C50 C51 -43.6(4) . . . 2_655 ?
C58 N10 C51 C52 2.0(5) . . . . ?
Cd3 N10 C51 C52 -169.8(3) . . . . ?
C58 N10 C51 C50 179.6(3) . . . 2_655 ?
Cd3 N10 C51 C50 7.8(4) . . . 2_655 ?
N10 C51 C52 C53 0.5(6) . . . . ?
C50 C51 C52 C53 -177.2(4) 2_655 . . . ?
C51 C52 C53 C59 -3.0(7) . . . . ?
C59 C54 C55 C56 0.1(6) . . . . ?
C54 C55 C56 C57 0.9(7) . . . . ?
C55 C56 C57 C58 -0.4(6) . . . . ?
C51 N10 C58 C59 -2.0(5) . . . . ?
Cd3 N10 C58 C59 167.7(3) . . . . ?
C51 N10 C58 C57 175.9(3) . . . . ?
Cd3 N10 C58 C57 -14.4(5) . . . . ?
C56 C57 C58 N10 -179.2(4) . . . . ?
C56 C57 C58 C59 -1.2(6) . . . . ?
N10 C58 C59 C54 -179.9(3) . . . . ?
C57 C58 C59 C54 2.2(5) . . . . ?
N10 C58 C59 C53 -0.4(5) . . . . ?
C57 C58 C59 C53 -178.3(4) . . . . ?
C55 C54 C59 C58 -1.7(6) . . . . ?
C55 C54 C59 C53 178.8(4) . . . . ?
C52 C53 C59 C58 2.8(6) . . . . ?
C52 C53 C59 C54 -177.7(4) . . . . ?
C62 N11 C61 C61 -158.1(4) . . . 2_655 ?
C72 N11 C61 C61 79.7(6) . . . 2_655 ?
Cd4 N11 C61 C61 -42.7(5) . . . 2_655 ?
C61 N11 C62 C63 70.2(5) . . . 2_655 ?
C72 N11 C62 C63 -166.1(4) . . . 2_655 ?
Cd4 N11 C62 C63 -44.0(5) . . . 2_655 ?
C70 N12 C63 C64 1.6(6) . . . . ?
Cd4 N12 C63 C64 -169.4(3) . . . . ?
C70 N12 C63 C62 -178.8(4) . . . 2_655 ?
Cd4 N12 C63 C62 10.2(5) . . . 2_655 ?
N12 C63 C64 C65 0.8(7) . . . . ?
C62 C63 C64 C65 -178.8(4) 2_655 . . . ?
C63 C64 C65 C71 -2.6(7) . . . . ?
C71 C66 C67 C68 1.4(6) . . . . ?
C66 C67 C68 C69 0.7(7) . . . . ?
C67 C68 C69 C70 -1.9(6) . . . . ?
C63 N12 C70 C69 176.5(4) . . . . ?
Cd4 N12 C70 C69 -14.7(5) . . . . ?
C63 N12 C70 C71 -2.0(5) . . . . ?
Cd4 N12 C70 C71 166.7(3) . . . . ?
C68 C69 C70 N12 -177.7(4) . . . . ?
C68 C69 C70 C71 0.9(6) . . . . ?
C67 C66 C71 C65 177.1(4) . . . . ?
C67 C66 C71 C70 -2.4(6) . . . . ?
C64 C65 C71 C66 -177.5(4) . . . . ?
C64 C65 C71 C70 2.1(6) . . . . ?
N12 C70 C71 C66 179.8(3) . . . . ?
C69 C70 C71 C66 1.3(5) . . . . ?
N12 C70 C71 C65 0.2(5) . . . . ?
C69 C70 C71 C65 -178.3(4) . . . . ?


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







#==============================================================================
#     End of 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_BQDMEN-ZnCl2-NaClO4-220630S
_database_code_depnum_ccdc_archive 'CCDC 2242816'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H26 Cl2 N4 O4 Zn'
_chemical_formula_moiety         'C24 H26 Cl2 N4 O4 Zn'
_chemical_formula_weight         570.78
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R 3 c:H'
_space_group_name_Hall           'R 3 -2"c'
_space_group_IT_number           161
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
#------------------------------------------------------------------------------
_cell_length_a                   30.1327(13)
_cell_length_b                   30.1327(13)
_cell_length_c                   14.7905(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     11630.3(9)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    12592
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.70
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5292.00
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.942

#==============================================================================
# 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            39478
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5925
_reflns_number_gt                5688
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

#==============================================================================
# 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          0.0263
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0544
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5925
_refine_ls_number_parameters     318
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0297P)²+2.6963P] 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         0.24
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(4)

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 0.60730(2) 0.50499(2) 0.91598(2) 0.02476(8) Uani 1 1 d . . . . .
Cl1 Cl 0.58934(3) 0.51148(3) 0.76970(4) 0.03293(16) Uani 1 1 d . . . . .
Cl2 Cl 0.51479(3) 0.32554(2) 0.83601(5) 0.02777(14) Uani 1 1 d . . . . .
O1 O 0.52306(8) 0.37692(8) 0.83787(14) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.46063(8) 0.28974(8) 0.83333(17) 0.0393(5) Uani 1 1 d . . . . .
O3 O 0.53894(9) 0.31886(9) 0.75727(16) 0.0422(5) Uani 1 1 d . . . . .
O4 O 0.53615(9) 0.31697(8) 0.91648(16) 0.0443(6) Uani 1 1 d . . . . .
N1 N 0.59308(9) 0.45923(9) 1.03438(16) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.66276(9) 0.47964(10) 0.88846(18) 0.0325(5) Uani 1 1 d . . . . .
N3 N 0.53495(8) 0.49671(9) 0.97044(15) 0.0259(5) Uani 1 1 d . . . . .
N4 N 0.67681(8) 0.57373(9) 0.94280(16) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.62054(11) 0.43000(12) 1.0256(2) 0.0340(6) Uani 1 1 d . . . . .
H1A H 0.599433 0.398232 0.990637 0.041 Uiso 1 1 calc R U . . .
H1B H 0.626753 0.420306 1.086315 0.041 Uiso 1 1 calc R U . . .
C2 C 0.67146(11) 0.46321(12) 0.9776(2) 0.0345(6) Uani 1 1 d . . . . .
H2A H 0.693432 0.493719 1.014917 0.041 Uiso 1 1 calc R U . . .
H2B H 0.689437 0.443539 0.969500 0.041 Uiso 1 1 calc R U . . .
C3 C 0.53711(10) 0.42522(11) 1.0399(2) 0.0288(6) Uani 1 1 d . . . . .
H3A H 0.527722 0.410321 1.101375 0.035 Uiso 1 1 calc R U . . .
H3B H 0.526200 0.396752 0.996223 0.035 Uiso 1 1 calc R U . . .
C4 C 0.50996(10) 0.45452(11) 1.01949(18) 0.0262(5) Uani 1 1 d . . . . .
C5 C 0.45991(11) 0.43642(11) 1.05243(19) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.442933 0.405368 1.085817 0.037 Uiso 1 1 calc R U . . .
C6 C 0.43620(11) 0.46397(13) 1.0358(2) 0.0325(6) Uani 1 1 d . . . . .
H6 H 0.402487 0.452253 1.057679 0.039 Uiso 1 1 calc R U . . .
C7 C 0.44065(11) 0.54175(14) 0.9694(2) 0.0367(7) Uani 1 1 d . . . . .
H7 H 0.407663 0.532302 0.992414 0.044 Uiso 1 1 calc R U . . .
C8 C 0.46710(13) 0.58587(14) 0.9204(2) 0.0389(7) Uani 1 1 d . . . . .
H8 H 0.452531 0.607064 0.910487 0.047 Uiso 1 1 calc R U . . .
C9 C 0.51576(13) 0.60022(13) 0.8845(2) 0.0371(7) Uani 1 1 d . . . . .
H9 H 0.533574 0.630600 0.849544 0.045 Uiso 1 1 calc R U . . .
C10 C 0.53751(11) 0.57006(12) 0.9003(2) 0.0325(6) Uani 1 1 d . . . . .
H10 H 0.570268 0.579784 0.875799 0.039 Uiso 1 1 calc R U . . .
C11 C 0.51169(10) 0.52513(11) 0.95220(18) 0.0278(6) Uani 1 1 d . . . . .
C12 C 0.46192(10) 0.51005(12) 0.98602(18) 0.0294(6) Uani 1 1 d . . . . .
C13 C 0.61066(12) 0.49198(12) 1.1164(2) 0.0344(6) Uani 1 1 d . . . . .
H13A H 0.602114 0.470273 1.170275 0.041 Uiso 1 1 calc R U . . .
H13B H 0.593628 0.512406 1.119718 0.041 Uiso 1 1 calc R U . . .
H13C H 0.647843 0.514886 1.113405 0.041 Uiso 1 1 calc R U . . .
C14 C 0.70854(11) 0.52646(12) 0.8568(2) 0.0378(7) Uani 1 1 d . . . . .
H14A H 0.705228 0.530333 0.791037 0.045 Uiso 1 1 calc R U . . .
H14B H 0.739028 0.522696 0.866110 0.045 Uiso 1 1 calc R U . . .
C15 C 0.71680(11) 0.57409(11) 0.9042(2) 0.0309(6) Uani 1 1 d . . . . .
C16 C 0.76622(11) 0.61795(12) 0.9030(2) 0.0347(7) Uani 1 1 d . . . . .
H16 H 0.794272 0.616091 0.877929 0.042 Uiso 1 1 calc R U . . .
C17 C 0.77342(11) 0.66269(12) 0.9378(2) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.806286 0.692647 0.935868 0.042 Uiso 1 1 calc R U . . .
C18 C 0.73524(13) 0.70970(12) 1.0121(2) 0.0407(8) Uani 1 1 d . . . . .
H18 H 0.767146 0.740780 1.009392 0.049 Uiso 1 1 calc R U . . .
C19 C 0.69382(14) 0.70953(12) 1.0495(2) 0.0417(8) Uani 1 1 d . . . . .
H19 H 0.696469 0.740692 1.069691 0.050 Uiso 1 1 calc R U . . .
C20 C 0.64723(14) 0.66330(13) 1.0583(2) 0.0398(7) Uani 1 1 d . . . . .
H20 H 0.619025 0.663112 1.087324 0.048 Uiso 1 1 calc R U . . .
C21 C 0.64207(12) 0.61856(11) 1.0253(2) 0.0320(6) Uani 1 1 d . . . . .
H21 H 0.610408 0.587516 1.031903 0.038 Uiso 1 1 calc R U . . .
C22 C 0.68363(10) 0.61829(10) 0.98158(19) 0.0273(6) Uani 1 1 d . . . . .
C23 C 0.73130(11) 0.66427(11) 0.9772(2) 0.0318(6) Uani 1 1 d . . . . .
C24 C 0.64939(13) 0.43890(13) 0.8204(3) 0.0431(8) Uani 1 1 d . . . . .
H24A H 0.638099 0.447818 0.764626 0.052 Uiso 1 1 calc R U . . .
H24B H 0.621693 0.406328 0.843811 0.052 Uiso 1 1 calc R U . . .
H24C H 0.679512 0.435567 0.807753 0.052 Uiso 1 1 calc R U . . .


#==============================================================================
_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 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 N4 2.120(2) . ?
Zn1 N1 2.136(2) . ?
Zn1 N2 2.195(2) . ?
Zn1 N3 2.218(2) . ?
Zn1 Cl1 2.2622(7) . ?
Cl2 O4 1.437(2) . ?
Cl2 O2 1.438(2) . ?
Cl2 O3 1.440(2) . ?
Cl2 O1 1.440(2) . ?
N1 C3 1.474(3) . ?
N1 C13 1.485(4) . ?
N1 C1 1.485(4) . ?
N2 C14 1.472(4) . ?
N2 C2 1.477(4) . ?
N2 C24 1.479(4) . ?
N3 C4 1.324(4) . ?
N3 C11 1.378(4) . ?
N4 C15 1.328(4) . ?
N4 C22 1.378(4) . ?
C1 C2 1.525(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.409(4) . ?
C5 C6 1.361(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.412(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(5) . ?
C7 C12 1.413(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.503(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.413(4) . ?
C16 C17 1.355(5) . ?
C16 H16 0.9500 . ?
C17 C23 1.419(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(5) . ?
C18 C23 1.411(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.413(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N4 Zn1 N1 104.98(9) . . ?
N4 Zn1 N2 79.77(9) . . ?
N1 Zn1 N2 82.48(9) . . ?
N4 Zn1 N3 118.51(9) . . ?
N1 Zn1 N3 76.17(8) . . ?
N2 Zn1 N3 154.77(9) . . ?
N4 Zn1 Cl1 104.87(7) . . ?
N1 Zn1 Cl1 149.38(7) . . ?
N2 Zn1 Cl1 96.28(7) . . ?
N3 Zn1 Cl1 95.33(6) . . ?
O4 Cl2 O2 109.29(14) . . ?
O4 Cl2 O3 109.99(15) . . ?
O2 Cl2 O3 109.64(14) . . ?
O4 Cl2 O1 108.98(13) . . ?
O2 Cl2 O1 109.16(13) . . ?
O3 Cl2 O1 109.75(13) . . ?
C3 N1 C13 108.7(2) . . ?
C3 N1 C1 112.1(2) . . ?
C13 N1 C1 110.2(2) . . ?
C3 N1 Zn1 106.57(17) . . ?
C13 N1 Zn1 110.57(18) . . ?
C1 N1 Zn1 108.68(18) . . ?
C14 N2 C2 111.5(2) . . ?
C14 N2 C24 108.3(2) . . ?
C2 N2 C24 110.5(3) . . ?
C14 N2 Zn1 103.72(18) . . ?
C2 N2 Zn1 104.17(17) . . ?
C24 N2 Zn1 118.4(2) . . ?
C4 N3 C11 118.8(2) . . ?
C4 N3 Zn1 111.25(18) . . ?
C11 N3 Zn1 129.48(18) . . ?
C15 N4 C22 118.6(2) . . ?
C15 N4 Zn1 112.13(19) . . ?
C22 N4 Zn1 128.53(18) . . ?
N1 C1 C2 109.1(2) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 110.3(2) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 110.5(2) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C5 123.1(3) . . ?
N3 C4 C3 117.3(2) . . ?
C5 C4 C3 119.6(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C12 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C12 C6 H6 120.1 . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C12 C7 H7 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N3 C11 C10 119.8(2) . . ?
N3 C11 C12 121.0(3) . . ?
C10 C11 C12 119.1(3) . . ?
C6 C12 C7 123.0(3) . . ?
C6 C12 C11 118.0(3) . . ?
C7 C12 C11 119.0(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 113.3(2) . . ?
N2 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N4 C15 C16 122.7(3) . . ?
N4 C15 C14 118.5(2) . . ?
C16 C15 C14 118.8(3) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C23 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C23 C17 H17 120.4 . . ?
C19 C18 C23 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C23 C18 H18 119.6 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N4 C22 C23 121.3(3) . . ?
N4 C22 C21 119.7(2) . . ?
C23 C22 C21 119.0(3) . . ?
C18 C23 C22 119.1(3) . . ?
C18 C23 C17 122.7(3) . . ?
C22 C23 C17 118.3(3) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C3 N1 C1 C2 153.7(2) . . . . ?
C13 N1 C1 C2 -85.1(3) . . . . ?
Zn1 N1 C1 C2 36.2(3) . . . . ?
C14 N2 C2 C1 157.0(2) . . . . ?
C24 N2 C2 C1 -82.4(3) . . . . ?
Zn1 N2 C2 C1 45.8(3) . . . . ?
N1 C1 C2 N2 -57.2(3) . . . . ?
C13 N1 C3 C4 75.7(3) . . . . ?
C1 N1 C3 C4 -162.3(2) . . . . ?
Zn1 N1 C3 C4 -43.5(2) . . . . ?
C11 N3 C4 C5 1.6(4) . . . . ?
Zn1 N3 C4 C5 -171.6(2) . . . . ?
C11 N3 C4 C3 -178.5(2) . . . . ?
Zn1 N3 C4 C3 8.3(3) . . . . ?
N1 C3 C4 N3 23.7(3) . . . . ?
N1 C3 C4 C5 -156.4(2) . . . . ?
N3 C4 C5 C6 -2.0(4) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C4 C5 C6 C12 0.1(4) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C4 N3 C11 C10 180.0(3) . . . . ?
Zn1 N3 C11 C10 -8.3(4) . . . . ?
C4 N3 C11 C12 0.7(4) . . . . ?
Zn1 N3 C11 C12 172.45(19) . . . . ?
C9 C10 C11 N3 -177.2(3) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C5 C6 C12 C7 -177.3(3) . . . . ?
C5 C6 C12 C11 2.0(4) . . . . ?
C8 C7 C12 C6 -179.7(3) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
N3 C11 C12 C6 -2.5(4) . . . . ?
C10 C11 C12 C6 178.2(3) . . . . ?
N3 C11 C12 C7 176.9(3) . . . . ?
C10 C11 C12 C7 -2.4(4) . . . . ?
C2 N2 C14 C15 -75.5(3) . . . . ?
C24 N2 C14 C15 162.7(3) . . . . ?
Zn1 N2 C14 C15 36.1(3) . . . . ?
C22 N4 C15 C16 1.4(4) . . . . ?
Zn1 N4 C15 C16 172.2(2) . . . . ?
C22 N4 C15 C14 -176.1(3) . . . . ?
Zn1 N4 C15 C14 -5.4(4) . . . . ?
N2 C14 C15 N4 -22.8(4) . . . . ?
N2 C14 C15 C16 159.6(3) . . . . ?
N4 C15 C16 C17 -3.8(5) . . . . ?
C14 C15 C16 C17 173.7(3) . . . . ?
C15 C16 C17 C23 1.7(4) . . . . ?
C23 C18 C19 C20 3.5(5) . . . . ?
C18 C19 C20 C21 -3.4(5) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C15 N4 C22 C23 2.9(4) . . . . ?
Zn1 N4 C22 C23 -166.1(2) . . . . ?
C15 N4 C22 C21 -178.2(3) . . . . ?
Zn1 N4 C22 C21 12.7(4) . . . . ?
C20 C21 C22 N4 -175.2(3) . . . . ?
C20 C21 C22 C23 3.7(4) . . . . ?
C19 C18 C23 C22 0.0(5) . . . . ?
C19 C18 C23 C17 -179.9(3) . . . . ?
N4 C22 C23 C18 175.3(3) . . . . ?
C21 C22 C23 C18 -3.6(4) . . . . ?
N4 C22 C23 C17 -4.8(4) . . . . ?
C21 C22 C23 C17 176.3(3) . . . . ?
C16 C17 C23 C18 -177.8(3) . . . . ?
C16 C17 C23 C22 2.3(4) . . . . ?


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







#==============================================================================
#     End of CIF
#==============================================================================
