# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_230601_0530got_3picondi_sncl_autored
_database_code_depnum_ccdc_archive 'CCDC 2417348'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Sn), 2(C26 H18 N4 O4), 3(H2 O)'
_chemical_formula_sum            'C52 H42 Cl12 N8 O11 Sn2'
_chemical_formula_weight         1617.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2608(5)
_cell_length_b                   16.4969(5)
_cell_length_c                   23.1911(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.600(3)
_cell_angle_gamma                90
_cell_volume                     6046.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11138
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.3620
_cell_measurement_theta_min      1.6910
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29210
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.705
_diffrn_reflns_theta_min         1.784
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    3.00    --  -10.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9535
_reflns_number_total             12659
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+8.8874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O11(H11A,H11B), O10(H10A,H10B), O9(H9A,H9B)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C34(H34A,H34B), C19(H19A,H19B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), N1(H1), C49(H49), C50(H50), C22(H22), C29(H29), C28(H28),
 C44(H44), C11(H11), C37(H37), N3(H3), C35(H35), C42(H42), C23(H23), C10(H10),
 C40(H40), C14(H14), C41(H41), C39(H39), C3(H3A), C5(H5), C1(H1A), C38(H38),
 C4(H4), C18(H18), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn 0.71621(2) 1.08025(2) 0.34131(2) 0.02105(8) Uani 1 1 d . . . . .
Sn1 Sn 0.79464(2) 0.93340(2) 0.70631(2) 0.02462(9) Uani 1 1 d . . . . .
Cl10 Cl 0.56412(6) 1.07726(6) 0.32267(5) 0.0267(2) Uani 1 1 d . . . . .
Cl8 Cl 0.71956(6) 0.93300(6) 0.35002(5) 0.0271(2) Uani 1 1 d . . . . .
Cl7 Cl 0.72986(7) 1.08513(7) 0.44882(4) 0.0287(2) Uani 1 1 d . . . . .
Cl11 Cl 0.87052(6) 1.08293(7) 0.36067(5) 0.0302(2) Uani 1 1 d . . . . .
Cl9 Cl 0.71243(7) 1.06743(7) 0.23599(5) 0.0332(3) Uani 1 1 d . . . . .
Cl4 Cl 0.76559(7) 1.02640(8) 0.62201(5) 0.0396(3) Uani 1 1 d . . . . .
Cl5 Cl 0.92859(7) 1.00210(8) 0.74406(5) 0.0395(3) Uani 1 1 d . . . . .
Cl12 Cl 0.71046(7) 1.22607(6) 0.33492(5) 0.0357(3) Uani 1 1 d . . . . .
Cl1 Cl 0.82640(9) 0.83495(7) 0.78534(5) 0.0404(3) Uani 1 1 d . . . . .
Cl6 Cl 0.73083(7) 1.02585(7) 0.76396(5) 0.0384(3) Uani 1 1 d . . . . .
Cl2 Cl 0.65891(8) 0.87042(8) 0.66672(5) 0.0439(3) Uani 1 1 d . . . . .
Cl3 Cl 0.85938(10) 0.84036(10) 0.64730(6) 0.0628(4) Uani 1 1 d . . . . .
O3 O 0.55274(18) 0.50113(16) 0.32170(13) 0.0269(7) Uani 1 1 d . . . . .
O5 O 0.34742(18) 0.70362(17) 0.44281(13) 0.0279(7) Uani 1 1 d . . . . .
O11 O 0.86165(19) 0.57672(18) 0.76339(13) 0.0301(7) Uani 1 1 d G . . . .
H11A H 0.828240 0.537197 0.763675 0.045 Uiso 1 1 d G U . . .
H11B H 0.886139 0.565415 0.735803 0.045 Uiso 1 1 d G U . . .
O4 O 0.58010(18) 0.72418(17) 0.43903(13) 0.0290(7) Uani 1 1 d . . . . .
O2 O 0.87831(18) 0.30752(17) 0.53060(12) 0.0282(7) Uani 1 1 d . . . . .
O7 O 0.84048(18) 0.80628(17) 0.93174(13) 0.0275(7) Uani 1 1 d . . . . .
O6 O 0.54881(19) 0.69817(17) 0.61605(13) 0.0328(7) Uani 1 1 d . . . . .
O8 O 1.0379(2) 0.79122(17) 1.10636(13) 0.0319(7) Uani 1 1 d . . . . .
O10 O 0.73076(19) 0.82328(19) 0.19840(15) 0.0341(7) Uani 1 1 d G . . . .
H10A H 0.745753 0.776525 0.189443 0.051 Uiso 1 1 d G U . . .
H10B H 0.771397 0.845501 0.223193 0.051 Uiso 1 1 d G U . . .
O1 O 0.89211(18) 0.52315(19) 0.65441(13) 0.0334(7) Uani 1 1 d . . . . .
N5 N 0.57140(19) 0.61587(18) 0.37773(14) 0.0175(7) Uani 1 1 d . . . . .
N8 N 0.4463(2) 0.69992(18) 0.53035(14) 0.0203(7) Uani 1 1 d . . . . .
N6 N 0.5993(2) 0.7996(2) 0.25179(14) 0.0242(8) Uani 1 1 d . . . . .
H6 H 0.642545 0.800201 0.234983 0.029 Uiso 1 1 calc R U . . .
N2 N 0.9434(2) 0.79698(18) 1.01664(14) 0.0197(7) Uani 1 1 d . . . . .
N7 N 0.5868(2) 0.8997(2) 0.48604(16) 0.0256(8) Uani 1 1 d . . . . .
H7 H 0.642318 0.903888 0.495038 0.031 Uiso 1 1 calc R U . . .
N4 N 0.8818(2) 0.4140(2) 0.59353(15) 0.0212(7) Uani 1 1 d . . . . .
N1 N 0.9456(2) 0.6069(2) 0.87977(16) 0.0304(9) Uani 1 1 d . . . . .
H1 H 0.913303 0.595526 0.844612 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4237(2) 0.5805(2) 0.46513(17) 0.0167(8) Uani 1 1 d . . . . .
C30 C 0.7853(2) 0.4165(2) 0.49545(17) 0.0181(8) Uani 1 1 d . . . . .
C47 C 0.4017(2) 0.6650(2) 0.47725(18) 0.0195(9) Uani 1 1 d . . . . .
C31 C 0.8512(2) 0.3736(2) 0.53969(17) 0.0209(9) Uani 1 1 d . . . . .
C33 C 0.7002(2) 0.5376(2) 0.46259(16) 0.0159(8) Uani 1 1 d . . . . .
C36 C 0.5184(2) 0.7288(2) 0.30732(17) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.7624(2) 0.4970(2) 0.50589(17) 0.0180(8) Uani 1 1 d . . . . .
C25 C 0.6075(2) 0.6580(2) 0.42971(17) 0.0198(9) Uani 1 1 d . . . . .
C49 C 0.3813(2) 0.5423(2) 0.41449(17) 0.0184(8) Uani 1 1 d . . . . .
H49 H 0.337291 0.569936 0.387467 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6604(2) 0.4960(2) 0.41019(17) 0.0176(8) Uani 1 1 d . . . . .
C50 C 0.4024(2) 0.4624(2) 0.40198(17) 0.0172(8) Uani 1 1 d . . . . .
H50 H 0.372443 0.436259 0.366760 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7792(2) 0.6166(2) 0.56825(18) 0.0220(9) Uani 1 1 d . . . . .
H22 H 0.805695 0.643804 0.603867 0.026 Uiso 1 1 calc R U . . .
C46 C 0.5118(2) 0.6624(2) 0.57205(18) 0.0194(9) Uani 1 1 d . . . . .
C29 C 0.7465(2) 0.3778(2) 0.44340(18) 0.0211(9) Uani 1 1 d . . . . .
H29 H 0.762405 0.323956 0.436355 0.025 Uiso 1 1 calc R U . . .
C52 C 0.5107(2) 0.4595(2) 0.49403(17) 0.0168(8) Uani 1 1 d . . . . .
C28 C 0.6839(2) 0.4174(2) 0.40084(17) 0.0197(9) Uani 1 1 d . . . . .
H28 H 0.657356 0.389974 0.365296 0.024 Uiso 1 1 calc R U . . .
C12 C 1.0757(2) 1.0765(2) 1.04118(17) 0.0191(8) Uani 1 1 d . . . . .
C45 C 0.4240(3) 0.7841(2) 0.54200(19) 0.0251(9) Uani 1 1 d . . . . .
H45A H 0.443883 0.796069 0.584849 0.030 Uiso 1 1 calc R U . . .
H45B H 0.361805 0.790727 0.530856 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0263(2) 0.9169(2) 1.05606(16) 0.0175(8) Uani 1 1 d . . . . .
C44 C 0.5508(3) 0.8518(2) 0.51956(18) 0.0242(9) Uani 1 1 d . . . . .
H44 H 0.585159 0.824140 0.552490 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5918(2) 0.5358(2) 0.36608(17) 0.0181(8) Uani 1 1 d . . . . .
C11 C 1.1114(3) 1.0347(2) 1.09222(18) 0.0216(9) Uani 1 1 d . . . . .
H11 H 1.153332 1.059946 1.122358 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6773(2) 0.6178(2) 0.47336(17) 0.0181(8) Uani 1 1 d . . . . .
C7 C 0.8982(3) 0.8393(2) 0.96675(18) 0.0203(9) Uani 1 1 d . . . . .
C13 C 1.0124(2) 1.0405(2) 0.99597(17) 0.0173(8) Uani 1 1 d . . . . .
C37 C 0.4671(3) 0.7974(2) 0.30338(19) 0.0262(10) Uani 1 1 d . . . . .
H37 H 0.420340 0.797075 0.321439 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0041(3) 0.8310(2) 1.06272(18) 0.0234(9) Uani 1 1 d . . . . .
C51 C 0.4666(2) 0.4221(2) 0.44107(17) 0.0178(8) Uani 1 1 d . . . . .
N3 N 0.9117(3) 0.2696(3) 0.77490(18) 0.0535(13) Uani 1 1 d . . . . .
H3 H 0.936303 0.270677 0.812990 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8004(2) 0.5374(2) 0.55911(17) 0.0193(9) Uani 1 1 d . . . . .
C35 C 0.5846(3) 0.7322(2) 0.27984(18) 0.0220(9) Uani 1 1 d . . . . .
H35 H 0.620127 0.686227 0.280769 0.026 Uiso 1 1 calc R U . . .
C2 C 0.9605(3) 0.6642(2) 0.97441(17) 0.0210(9) Uani 1 1 d . . . . .
C43 C 0.4644(3) 0.8423(2) 0.50670(18) 0.0217(9) Uani 1 1 d . . . . .
C34 C 0.4977(2) 0.6539(2) 0.33761(18) 0.0205(9) Uani 1 1 d . . . . .
H34A H 0.455548 0.667848 0.360663 0.025 Uiso 1 1 calc R U . . .
H34B H 0.471189 0.613890 0.307004 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4170(3) 0.8851(2) 0.45864(19) 0.0255(10) Uani 1 1 d . . . . .
H42 H 0.357114 0.879654 0.448530 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7180(2) 0.6568(3) 0.52457(18) 0.0239(9) Uani 1 1 d . . . . .
H23 H 0.704656 0.711724 0.530542 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9071(2) 0.3179(2) 0.67915(17) 0.0206(9) Uani 1 1 d . . . . .
C10 C 1.0862(2) 0.9552(2) 1.09994(17) 0.0201(9) Uani 1 1 d . . . . .
H10 H 1.110447 0.927095 1.135670 0.024 Uiso 1 1 calc R U . . .
C40 C 0.5429(3) 0.9415(2) 0.4395(2) 0.0298(10) Uani 1 1 d . . . . .
H40 H 0.571027 0.974675 0.416727 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8482(3) 0.2185(3) 0.7567(2) 0.0321(11) Uani 1 1 d . . . . .
H14 H 0.828713 0.185138 0.784094 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8611(2) 0.4930(3) 0.60679(18) 0.0228(9) Uani 1 1 d . . . . .
C41 C 0.4556(3) 0.9354(3) 0.42540(19) 0.0293(10) Uani 1 1 d . . . . .
H41 H 0.422701 0.965406 0.393188 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5514(3) 0.8658(2) 0.24821(19) 0.0271(10) Uani 1 1 d . . . . .
H39 H 0.564456 0.912627 0.228241 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9455(2) 0.3704(3) 0.63943(18) 0.0242(9) Uani 1 1 d . . . . .
H19A H 0.983401 0.410571 0.664085 0.029 Uiso 1 1 calc R U . . .
H19B H 0.980510 0.336094 0.619524 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9241(3) 0.7095(2) 1.01885(18) 0.0254(10) Uani 1 1 d . . . . .
H6A H 0.862006 0.701469 1.009908 0.030 Uiso 1 1 calc R U . . .
H6B H 0.948412 0.688209 1.059164 0.030 Uiso 1 1 calc R U . . .
C3 C 1.0453(3) 0.6423(3) 0.98683(19) 0.0315(11) Uani 1 1 d . . . . .
H3A H 1.081102 0.654994 1.024362 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0268(3) 0.5845(3) 0.8915(2) 0.0354(11) Uani 1 1 d . . . . .
H5 H 1.048416 0.556450 0.862512 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9112(3) 0.6456(2) 0.91875(19) 0.0275(10) Uani 1 1 d . . . . .
H1A H 0.853151 0.660408 0.908375 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4835(3) 0.8660(3) 0.2734(2) 0.0309(11) Uani 1 1 d . . . . .
H38 H 0.448116 0.912305 0.270365 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0779(3) 0.6019(3) 0.9449(2) 0.0411(13) Uani 1 1 d . . . . .
H4 H 1.135813 0.586601 0.953547 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9409(4) 0.3199(3) 0.7388(2) 0.0470(14) Uani 1 1 d . . . . .
H18 H 0.985102 0.356856 0.754750 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8119(4) 0.2150(3) 0.6983(2) 0.0501(15) Uani 1 1 d . . . . .
H15 H 0.766605 0.178546 0.683817 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8411(3) 0.2649(3) 0.6597(2) 0.0523(15) Uani 1 1 d . . . . .
H16 H 0.814854 0.262511 0.618538 0.063 Uiso 1 1 calc R U . . .
O9 O 0.7594(2) 0.90629(19) 0.50715(15) 0.0371(8) Uani 1 1 d G . . . .
H9A H 0.765918 0.947933 0.487068 0.056 Uiso 1 1 d G U . . .
H9B H 0.783366 0.918617 0.542709 0.056 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 Cl10 2.4088(10) . ?
Sn2 Cl8 2.4372(10) . ?
Sn2 Cl7 2.4520(10) . ?
Sn2 Cl11 2.4435(11) . ?
Sn2 Cl9 2.4378(11) . ?
Sn2 Cl12 2.4106(11) . ?
Sn1 Cl4 2.4423(11) . ?
Sn1 Cl5 2.4287(12) . ?
Sn1 Cl1 2.4120(11) . ?
Sn1 Cl6 2.4170(12) . ?
Sn1 Cl2 2.4168(12) . ?
Sn1 Cl3 2.4524(13) . ?
O3 C26 1.218(5) . ?
O5 C47 1.221(5) . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8501 . ?
O4 C25 1.218(5) . ?
O2 C31 1.213(5) . ?
O7 C7 1.216(5) . ?
O6 C46 1.209(5) . ?
O8 C8 1.223(5) . ?
O10 H10A 0.8494 . ?
O10 H10B 0.8503 . ?
O1 C20 1.208(5) . ?
N5 C25 1.395(5) . ?
N5 C26 1.403(5) . ?
N5 C34 1.474(5) . ?
N8 C47 1.398(5) . ?
N8 C46 1.404(5) . ?
N8 C45 1.475(5) . ?
N6 H6 0.8800 . ?
N6 C35 1.338(5) . ?
N6 C39 1.333(5) . ?
N2 C7 1.403(5) . ?
N2 C8 1.392(5) . ?
N2 C6 1.481(5) . ?
N7 H7 0.8800 . ?
N7 C44 1.336(5) . ?
N7 C40 1.336(5) . ?
N4 C31 1.400(5) . ?
N4 C20 1.398(5) . ?
N4 C19 1.486(5) . ?
N1 H1 0.8800 . ?
N1 C5 1.336(6) . ?
N1 C1 1.332(5) . ?
C48 C47 1.482(5) . ?
C48 C49 1.367(5) . ?
C48 C52 1.413(5) 3_666 ?
C30 C31 1.478(5) . ?
C30 C32 1.416(5) . ?
C30 C29 1.380(5) . ?
C33 C32 1.415(5) . ?
C33 C27 1.414(5) . ?
C33 C24 1.412(5) . ?
C36 C37 1.396(6) . ?
C36 C35 1.374(6) . ?
C36 C34 1.500(5) . ?
C32 C21 1.411(5) . ?
C25 C24 1.488(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.409(5) . ?
C27 C28 1.383(5) . ?
C27 C26 1.478(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(6) . ?
C22 C23 1.407(6) . ?
C46 C51 1.486(5) 3_666 ?
C29 H29 0.9500 . ?
C29 C28 1.402(5) . ?
C52 C52 1.424(7) 3_666 ?
C52 C51 1.411(5) . ?
C28 H28 0.9500 . ?
C12 C11 1.375(6) . ?
C12 C7 1.477(5) 3_777 ?
C12 C13 1.415(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C43 1.509(6) . ?
C9 C13 1.411(5) 3_777 ?
C9 C8 1.478(5) . ?
C9 C10 1.385(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.375(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.399(6) . ?
C24 C23 1.376(5) . ?
C13 C13 1.421(8) 3_777 ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
N3 H3 0.8800 . ?
N3 C14 1.323(6) . ?
N3 C18 1.342(6) . ?
C21 C20 1.490(6) . ?
C35 H35 0.9500 . ?
C2 C6 1.502(6) . ?
C2 C3 1.389(6) . ?
C2 C1 1.384(6) . ?
C43 C42 1.390(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C41 1.381(6) . ?
C23 H23 0.9500 . ?
C17 C19 1.504(6) . ?
C17 C18 1.363(6) . ?
C17 C16 1.376(6) . ?
C10 H10 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.383(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.344(7) . ?
C41 H41 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.364(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.349(6) . ?
C1 H1A 0.9500 . ?
C38 H38 0.9500 . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9500 . ?
O9 H9A 0.8504 . ?
O9 H9B 0.8498 . ?

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
Cl10 Sn2 Cl8 89.80(4) . . ?
Cl10 Sn2 Cl7 91.54(4) . . ?
Cl10 Sn2 Cl11 179.72(4) . . ?
Cl10 Sn2 Cl9 92.03(4) . . ?
Cl10 Sn2 Cl12 89.20(4) . . ?
Cl8 Sn2 Cl7 87.34(4) . . ?
Cl8 Sn2 Cl11 90.05(4) . . ?
Cl8 Sn2 Cl9 89.50(4) . . ?
Cl11 Sn2 Cl7 88.22(4) . . ?
Cl9 Sn2 Cl7 175.22(4) . . ?
Cl9 Sn2 Cl11 88.20(4) . . ?
Cl12 Sn2 Cl8 178.28(4) . . ?
Cl12 Sn2 Cl7 91.30(4) . . ?
Cl12 Sn2 Cl11 90.95(4) . . ?
Cl12 Sn2 Cl9 91.92(4) . . ?
Cl4 Sn1 Cl3 88.51(5) . . ?
Cl5 Sn1 Cl4 89.06(4) . . ?
Cl5 Sn1 Cl3 91.54(5) . . ?
Cl1 Sn1 Cl4 176.15(5) . . ?
Cl1 Sn1 Cl5 91.53(4) . . ?
Cl1 Sn1 Cl6 92.73(4) . . ?
Cl1 Sn1 Cl2 90.71(4) . . ?
Cl1 Sn1 Cl3 87.67(5) . . ?
Cl6 Sn1 Cl4 91.09(5) . . ?
Cl6 Sn1 Cl5 88.36(4) . . ?
Cl6 Sn1 Cl3 179.59(5) . . ?
Cl2 Sn1 Cl4 88.77(4) . . ?
Cl2 Sn1 Cl5 177.54(4) . . ?
Cl2 Sn1 Cl6 90.51(5) . . ?
Cl2 Sn1 Cl3 89.57(5) . . ?
H11A O11 H11B 104.5 . . ?
H10A O10 H10B 109.5 . . ?
C25 N5 C26 124.3(3) . . ?
C25 N5 C34 116.7(3) . . ?
C26 N5 C34 118.2(3) . . ?
C47 N8 C46 125.3(3) . . ?
C47 N8 C45 116.8(3) . . ?
C46 N8 C45 117.9(3) . . ?
C35 N6 H6 118.6 . . ?
C39 N6 H6 118.6 . . ?
C39 N6 C35 122.8(4) . . ?
C7 N2 C6 116.1(3) . . ?
C8 N2 C7 124.9(3) . . ?
C8 N2 C6 119.0(3) . . ?
C44 N7 H7 118.3 . . ?
C44 N7 C40 123.4(4) . . ?
C40 N7 H7 118.3 . . ?
C31 N4 C19 116.7(3) . . ?
C20 N4 C31 126.0(3) . . ?
C20 N4 C19 117.2(3) . . ?
C5 N1 H1 118.5 . . ?
C1 N1 H1 118.5 . . ?
C1 N1 C5 123.1(4) . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 C52 120.6(3) . 3_666 ?
C52 C48 C47 119.3(3) 3_666 . ?
C32 C30 C31 120.5(3) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 C32 119.9(3) . . ?
O5 C47 N8 120.4(3) . . ?
O5 C47 C48 122.4(4) . . ?
N8 C47 C48 117.2(3) . . ?
O2 C31 N4 121.1(4) . . ?
O2 C31 C30 122.9(4) . . ?
N4 C31 C30 116.0(3) . . ?
C27 C33 C32 119.1(3) . . ?
C24 C33 C32 119.5(3) . . ?
C24 C33 C27 121.4(3) . . ?
C37 C36 C34 120.1(4) . . ?
C35 C36 C37 117.3(4) . . ?
C35 C36 C34 122.5(4) . . ?
C33 C32 C30 119.7(3) . . ?
C21 C32 C30 121.0(4) . . ?
C21 C32 C33 119.3(3) . . ?
O4 C25 N5 120.1(4) . . ?
O4 C25 C24 122.1(4) . . ?
N5 C25 C24 117.7(3) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C33 C27 C26 119.8(3) . . ?
C28 C27 C33 120.2(4) . . ?
C28 C27 C26 120.0(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
O6 C46 N8 120.8(3) . . ?
O6 C46 C51 122.4(4) . 3_666 ?
N8 C46 C51 116.8(3) . 3_666 ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C48 C52 C52 119.2(4) 3_666 3_666 ?
C51 C52 C48 121.9(3) . 3_666 ?
C51 C52 C52 118.9(4) . 3_666 ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C11 C12 C7 120.2(4) . 3_777 ?
C11 C12 C13 120.9(4) . . ?
C13 C12 C7 118.8(4) . 3_777 ?
N8 C45 H45A 109.6 . . ?
N8 C45 H45B 109.6 . . ?
N8 C45 C43 110.1(3) . . ?
H45A C45 H45B 108.2 . . ?
C43 C45 H45A 109.6 . . ?
C43 C45 H45B 109.6 . . ?
C13 C9 C8 119.8(4) 3_777 . ?
C10 C9 C13 119.8(3) . 3_777 ?
C10 C9 C8 120.4(3) . . ?
N7 C44 H44 119.8 . . ?
N7 C44 C43 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
O3 C26 N5 120.3(3) . . ?
O3 C26 C27 122.3(3) . . ?
N5 C26 C27 117.4(3) . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C33 C24 C25 119.2(3) . . ?
C23 C24 C33 119.8(4) . . ?
C23 C24 C25 120.9(3) . . ?
O7 C7 N2 120.0(3) . . ?
O7 C7 C12 122.5(4) . 3_777 ?
N2 C7 C12 117.5(3) . 3_777 ?
C12 C13 C13 118.5(4) . 3_777 ?
C9 C13 C12 121.7(3) 3_777 . ?
C9 C13 C13 119.9(4) 3_777 3_777 ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
O8 C8 N2 121.2(4) . . ?
O8 C8 C9 121.9(4) . . ?
N2 C8 C9 116.9(4) . . ?
C50 C51 C46 119.7(3) . 3_666 ?
C50 C51 C52 120.8(3) . . ?
C52 C51 C46 119.5(3) . 3_666 ?
C14 N3 H3 118.1 . . ?
C14 N3 C18 123.9(4) . . ?
C18 N3 H3 118.1 . . ?
C32 C21 C20 119.6(4) . . ?
C22 C21 C32 120.5(4) . . ?
C22 C21 C20 119.8(3) . . ?
N6 C35 C36 120.5(4) . . ?
N6 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C3 C2 C6 121.3(4) . . ?
C1 C2 C6 121.0(4) . . ?
C1 C2 C3 117.7(4) . . ?
C44 C43 C45 120.5(4) . . ?
C44 C43 C42 117.6(4) . . ?
C42 C43 C45 121.8(4) . . ?
N5 C34 C36 114.0(3) . . ?
N5 C34 H34A 108.8 . . ?
N5 C34 H34B 108.8 . . ?
C36 C34 H34A 108.8 . . ?
C36 C34 H34B 108.8 . . ?
H34A C34 H34B 107.6 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C18 C17 C19 118.8(4) . . ?
C18 C17 C16 116.4(4) . . ?
C16 C17 C19 124.8(4) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
N7 C40 H40 120.7 . . ?
N7 C40 C41 118.5(4) . . ?
C41 C40 H40 120.7 . . ?
N3 C14 H14 120.9 . . ?
N3 C14 C15 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
O1 C20 N4 121.0(4) . . ?
O1 C20 C21 122.5(4) . . ?
N4 C20 C21 116.5(3) . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
N6 C39 H39 120.2 . . ?
N6 C39 C38 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
N4 C19 C17 113.4(3) . . ?
N4 C19 H19A 108.9 . . ?
N4 C19 H19B 108.9 . . ?
C17 C19 H19A 108.9 . . ?
C17 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N2 C6 C2 109.8(3) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C2 C6 H6A 109.7 . . ?
C2 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 119.8 . . ?
N1 C5 H5 120.2 . . ?
N1 C5 C4 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 H38 120.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
N3 C18 C17 120.1(4) . . ?
N3 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
H9A O9 H9B 104.5 . . ?

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
O4 C25 C24 C33 173.5(4) . . . . ?
O4 C25 C24 C23 -4.7(6) . . . . ?
N5 C25 C24 C33 -4.2(5) . . . . ?
N5 C25 C24 C23 177.6(4) . . . . ?
N8 C45 C43 C44 -67.5(5) . . . . ?
N8 C45 C43 C42 109.3(4) . . . . ?
N6 C39 C38 C37 1.4(7) . . . . ?
N7 C44 C43 C45 176.0(3) . . . . ?
N7 C44 C43 C42 -1.0(6) . . . . ?
N7 C40 C41 C42 -1.5(6) . . . . ?
N1 C5 C4 C3 0.5(8) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C48 C52 C51 C50 179.7(4) 3_666 . . . ?
C48 C52 C51 C46 1.2(6) 3_666 . . 3_666 ?
C30 C32 C21 C22 178.4(4) . . . . ?
C30 C32 C21 C20 -4.2(6) . . . . ?
C30 C29 C28 C27 0.4(6) . . . . ?
C47 N8 C46 O6 177.7(4) . . . . ?
C47 N8 C46 C51 -1.7(5) . . . 3_666 ?
C47 N8 C45 C43 -78.4(4) . . . . ?
C47 C48 C49 C50 179.1(3) . . . . ?
C31 N4 C20 O1 -178.7(4) . . . . ?
C31 N4 C20 C21 0.6(6) . . . . ?
C31 N4 C19 C17 -88.7(4) . . . . ?
C31 C30 C32 C33 178.9(3) . . . . ?
C31 C30 C32 C21 -1.4(6) . . . . ?
C31 C30 C29 C28 -180.0(4) . . . . ?
C33 C32 C21 C22 -2.0(6) . . . . ?
C33 C32 C21 C20 175.4(3) . . . . ?
C33 C27 C28 C29 0.8(6) . . . . ?
C33 C27 C26 O3 -176.3(4) . . . . ?
C33 C27 C26 N5 2.3(5) . . . . ?
C33 C24 C23 C22 -3.6(6) . . . . ?
C36 C37 C38 C39 -0.7(7) . . . . ?
C32 C30 C31 O2 -173.3(4) . . . . ?
C32 C30 C31 N4 6.4(5) . . . . ?
C32 C30 C29 C28 -0.6(6) . . . . ?
C32 C33 C27 C28 -1.8(6) . . . . ?
C32 C33 C27 C26 176.5(3) . . . . ?
C32 C33 C24 C25 -175.5(3) . . . . ?
C32 C33 C24 C23 2.7(6) . . . . ?
C32 C21 C20 O1 -176.0(4) . . . . ?
C32 C21 C20 N4 4.7(5) . . . . ?
C25 N5 C26 O3 174.2(4) . . . . ?
C25 N5 C26 C27 -4.4(5) . . . . ?
C25 N5 C34 C36 69.7(4) . . . . ?
C25 C24 C23 C22 174.6(4) . . . . ?
C49 C48 C47 O5 -1.5(6) . . . . ?
C49 C48 C47 N8 178.8(3) . . . . ?
C49 C50 C51 C46 179.5(4) . . . 3_666 ?
C49 C50 C51 C52 1.0(6) . . . . ?
C27 C33 C32 C30 1.7(5) . . . . ?
C27 C33 C32 C21 -178.0(4) . . . . ?
C27 C33 C24 C25 2.4(5) . . . . ?
C27 C33 C24 C23 -179.3(4) . . . . ?
C22 C21 C20 O1 1.4(6) . . . . ?
C22 C21 C20 N4 -177.9(4) . . . . ?
C46 N8 C47 O5 -177.5(4) . . . . ?
C46 N8 C47 C48 2.1(6) . . . . ?
C46 N8 C45 C43 99.5(4) . . . . ?
C29 C30 C31 O2 6.1(6) . . . . ?
C29 C30 C31 N4 -174.2(4) . . . . ?
C29 C30 C32 C33 -0.5(6) . . . . ?
C29 C30 C32 C21 179.2(4) . . . . ?
C52 C48 C47 O5 177.7(4) 3_666 . . . ?
C52 C48 C47 N8 -2.0(5) 3_666 . . . ?
C52 C48 C49 C50 -0.1(6) 3_666 . . . ?
C52 C52 C51 C50 -1.5(7) 3_666 . . . ?
C52 C52 C51 C46 -180.0(4) 3_666 . . 3_666 ?
C28 C27 C26 O3 2.0(6) . . . . ?
C28 C27 C26 N5 -179.4(3) . . . . ?
C12 C11 C10 C9 1.1(6) . . . . ?
C45 N8 C47 O5 0.2(5) . . . . ?
C45 N8 C47 C48 179.9(3) . . . . ?
C45 N8 C46 O6 -0.1(6) . . . . ?
C45 N8 C46 C51 -179.5(3) . . . 3_666 ?
C45 C43 C42 C41 -177.1(4) . . . . ?
C44 N7 C40 C41 0.3(6) . . . . ?
C44 C43 C42 C41 -0.2(6) . . . . ?
C26 N5 C25 O4 -172.4(4) . . . . ?
C26 N5 C25 C24 5.4(5) . . . . ?
C26 N5 C34 C36 -120.1(4) . . . . ?
C26 C27 C28 C29 -177.5(3) . . . . ?
C11 C12 C13 C9 178.5(4) . . . 3_777 ?
C11 C12 C13 C13 -1.1(6) . . . 3_777 ?
C24 C33 C32 C30 179.7(3) . . . . ?
C24 C33 C32 C21 0.0(5) . . . . ?
C24 C33 C27 C28 -179.8(4) . . . . ?
C24 C33 C27 C26 -1.5(5) . . . . ?
C7 N2 C8 O8 176.2(4) . . . . ?
C7 N2 C8 C9 -4.4(5) . . . . ?
C7 N2 C6 C2 72.6(4) . . . . ?
C7 C12 C11 C10 179.5(4) 3_777 . . . ?
C7 C12 C13 C9 -0.3(5) 3_777 . . 3_777 ?
C7 C12 C13 C13 -179.9(4) 3_777 . . 3_777 ?
C13 C12 C11 C10 0.8(6) . . . . ?
C13 C9 C8 O8 177.9(4) 3_777 . . . ?
C13 C9 C8 N2 -1.5(5) 3_777 . . . ?
C13 C9 C10 C11 -2.7(6) 3_777 . . . ?
C37 C36 C35 N6 1.5(6) . . . . ?
C37 C36 C34 N5 -135.9(4) . . . . ?
C8 N2 C7 O7 -172.7(4) . . . . ?
C8 N2 C7 C12 8.0(5) . . . 3_777 ?
C8 N2 C6 C2 -106.9(4) . . . . ?
C8 C9 C10 C11 175.8(4) . . . . ?
N3 C14 C15 C16 -0.7(8) . . . . ?
C21 C22 C23 C24 1.7(6) . . . . ?
C35 N6 C39 C38 -0.7(6) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C35 C36 C34 N5 47.7(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C43 C42 C41 C40 1.5(6) . . . . ?
C34 N5 C25 O4 -2.8(5) . . . . ?
C34 N5 C25 C24 174.9(3) . . . . ?
C34 N5 C26 O3 4.8(5) . . . . ?
C34 N5 C26 C27 -173.8(3) . . . . ?
C34 C36 C37 C38 -177.3(4) . . . . ?
C34 C36 C35 N6 178.0(4) . . . . ?
C23 C22 C21 C32 1.1(6) . . . . ?
C23 C22 C21 C20 -176.2(4) . . . . ?
C10 C9 C8 O8 -0.5(6) . . . . ?
C10 C9 C8 N2 -179.9(3) . . . . ?
C40 N7 C44 C43 1.0(6) . . . . ?
C14 N3 C18 C17 -2.7(9) . . . . ?
C14 C15 C16 C17 0.6(9) . . . . ?
C20 N4 C31 O2 173.7(4) . . . . ?
C20 N4 C31 C30 -6.0(6) . . . . ?
C20 N4 C19 C17 94.5(4) . . . . ?
C39 N6 C35 C36 -0.8(6) . . . . ?
C19 N4 C31 O2 -2.7(5) . . . . ?
C19 N4 C31 C30 177.6(3) . . . . ?
C19 N4 C20 O1 -2.3(6) . . . . ?
C19 N4 C20 C21 177.0(3) . . . . ?
C19 C17 C18 N3 -175.4(5) . . . . ?
C19 C17 C16 C15 176.2(5) . . . . ?
C6 N2 C7 O7 7.8(5) . . . . ?
C6 N2 C7 C12 -171.5(3) . . . 3_777 ?
C6 N2 C8 O8 -4.4(6) . . . . ?
C6 N2 C8 C9 175.0(3) . . . . ?
C6 C2 C3 C4 -178.8(4) . . . . ?
C6 C2 C1 N1 178.6(4) . . . . ?
C3 C2 C6 N2 81.2(5) . . . . ?
C3 C2 C1 N1 0.9(6) . . . . ?
C5 N1 C1 C2 -0.1(7) . . . . ?
C1 N1 C5 C4 -0.7(7) . . . . ?
C1 C2 C6 N2 -96.4(4) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C18 N3 C14 C15 1.8(8) . . . . ?
C18 C17 C19 N4 -135.2(4) . . . . ?
C18 C17 C16 C15 -1.4(8) . . . . ?
C16 C17 C19 N4 47.2(6) . . . . ?
C16 C17 C18 N3 2.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_0614made_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2417349'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C13 H9 N2 O2)'
_chemical_formula_sum            'C26 H18 Cl6 N4 O4 Sn'
_chemical_formula_weight         781.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2116(2)
_cell_length_b                   24.2462(7)
_cell_length_c                   14.1698(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.268(3)
_cell_angle_gamma                90
_cell_volume                     2776.03(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13056
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.8610
_cell_measurement_theta_min      3.0260
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.922
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -2.00   0.50    7.20    --   -4.71 -77.00 -90.00  140
  2  ω    -56.00   3.00   0.50    7.20    --   -4.71 -57.00   0.00  118
  3  ω    -52.00   5.00   0.50    7.20    --   -4.71 -57.00 -60.00  114
  4  ω     -2.00  36.00   0.50    7.20    --    5.49 -99.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5738
_reflns_number_total             7035
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.3371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C2(H2), C14(H14), N2(H2A), C20(H20), C26(H26), C23(H23),
 C11(H11), C10(H10), C25(H25), C24(H24), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.70269(2) 0.29321(2) 0.55138(2) 0.01558(5) Uani 1 1 d . . . . .
Cl2 Cl 0.40325(7) 0.28209(2) 0.52892(4) 0.02124(12) Uani 1 1 d . . . . .
Cl5 Cl 0.67566(8) 0.36714(2) 0.66627(4) 0.02786(14) Uani 1 1 d . . . . .
Cl3 Cl 0.71963(8) 0.22485(2) 0.42932(4) 0.02566(13) Uani 1 1 d . . . . .
Cl4 Cl 0.65521(8) 0.36312(2) 0.42204(4) 0.02441(13) Uani 1 1 d . . . . .
Cl1 Cl 0.72826(8) 0.22446(2) 0.67494(4) 0.02648(13) Uani 1 1 d . . . . .
Cl6 Cl 0.99560(8) 0.30852(3) 0.57767(5) 0.03571(16) Uani 1 1 d . . . . .
O2 O 0.3725(2) 0.03707(7) 0.73554(11) 0.0240(4) Uani 1 1 d . . . . .
O3 O 0.2985(2) 0.37773(6) 0.80350(11) 0.0236(4) Uani 1 1 d . . . . .
O4 O 0.1389(2) 0.55710(6) 0.77270(12) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.1586(2) 0.16445(7) 0.51227(14) 0.0341(5) Uani 1 1 d . . . . .
N3 N 0.2218(2) 0.46741(7) 0.78815(13) 0.0159(4) Uani 1 1 d . . . . .
N4 N 0.3328(3) 0.41165(8) 0.50549(14) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.379776 0.381522 0.488354 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2594(2) 0.10139(7) 0.62578(13) 0.0166(4) Uani 1 1 d . . . . .
C19 C 0.4438(3) 0.49356(8) 0.95738(15) 0.0137(4) Uani 1 1 d . . . . .
C3 C -0.0708(3) 0.08899(9) 0.40859(16) 0.0176(4) Uani 1 1 d . . . . .
H3 H -0.078674 0.125975 0.386084 0.021 Uiso 1 1 calc R U . . .
C2 C -0.1737(3) 0.04820(9) 0.35944(15) 0.0157(4) Uani 1 1 d . . . . .
H2 H -0.249881 0.057728 0.303183 0.019 Uiso 1 1 calc R U . . .
C14 C 0.5302(3) 0.39772(8) 0.97345(15) 0.0164(4) Uani 1 1 d . . . . .
H14 H 0.521282 0.360854 0.950411 0.020 Uiso 1 1 calc R U . . .
C1 C -0.1657(3) -0.00557(8) 0.39167(14) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.2304(3) 0.26332(8) 0.81487(14) 0.0269(5) Uani 1 1 d . . . . .
H2A H 0.261039 0.297765 0.826848 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2278(3) 0.52261(9) 0.81837(16) 0.0166(4) Uani 1 1 d . . . . .
C4 C 0.0424(3) 0.07534(8) 0.49009(15) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.0523(3) 0.02053(8) 0.52475(14) 0.0125(4) Uani 1 1 d . . . . .
C20 C 0.3570(3) 0.58934(9) 0.94221(16) 0.0173(4) Uani 1 1 d . . . . .
H20 H 0.289379 0.617433 0.908816 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4327(3) 0.43853(8) 0.92432(15) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.2677(3) 0.17896(9) 0.73946(15) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.3448(3) 0.53598(8) 0.90826(15) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.3155(3) 0.42435(9) 0.83548(15) 0.0166(4) Uani 1 1 d . . . . .
C8 C 0.3632(3) 0.14518(9) 0.67848(16) 0.0197(5) Uani 1 1 d . . . . .
H8A H 0.404715 0.169648 0.632076 0.024 Uiso 1 1 calc R U . . .
H8B H 0.460049 0.128192 0.719926 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1908(3) 0.50433(9) 0.55924(16) 0.0205(5) Uani 1 1 d . . . . .
H26 H 0.143104 0.537199 0.578608 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2739(3) 0.04812(9) 0.66238(15) 0.0168(4) Uani 1 1 d . . . . .
C23 C 0.2634(3) 0.40977(9) 0.58370(17) 0.0213(5) Uani 1 1 d . . . . .
H23 H 0.266353 0.376572 0.619587 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0518(3) 0.19102(10) 0.83259(18) 0.0243(5) Uani 1 1 d . . . . .
H11 H -0.039681 0.176697 0.857400 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1872(3) 0.45596(9) 0.61250(15) 0.0168(4) Uani 1 1 d . . . . .
C10 C 0.1348(3) 0.15843(9) 0.77654(16) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.100154 0.121417 0.763266 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2641(3) 0.50449(10) 0.47799(17) 0.0241(5) Uani 1 1 d . . . . .
H25 H 0.265022 0.537171 0.441112 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3349(3) 0.45703(11) 0.45165(17) 0.0248(5) Uani 1 1 d . . . . .
H24 H 0.384681 0.456298 0.396064 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1534(3) 0.11766(9) 0.54128(16) 0.0191(5) Uani 1 1 d . . . . .
C21 C 0.1048(3) 0.45325(9) 0.69922(15) 0.0184(5) Uani 1 1 d . . . . .
H21A H 0.010158 0.479181 0.690795 0.022 Uiso 1 1 calc R U . . .
H21B H 0.061193 0.415572 0.705127 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3147(3) 0.23310(9) 0.76038(16) 0.0234(5) Uani 1 1 d . . . . .
H13 H 0.405464 0.248659 0.736465 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1033(3) 0.24426(10) 0.85186(18) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.049187 0.267208 0.890997 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl2 2.4374(6) . ?
Sn1 Cl5 2.4580(6) . ?
Sn1 Cl3 2.4174(6) . ?
Sn1 Cl4 2.4757(6) . ?
Sn1 Cl1 2.3995(6) . ?
Sn1 Cl6 2.3963(6) . ?
O2 C7 1.226(3) . ?
O3 C16 1.217(3) . ?
O4 C17 1.218(2) . ?
O1 C6 1.210(3) . ?
N3 C17 1.403(3) . ?
N3 C16 1.396(3) . ?
N3 C21 1.482(3) . ?
N4 H4 0.8800 . ?
N4 C23 1.335(3) . ?
N4 C24 1.341(3) . ?
N1 C8 1.478(3) . ?
N1 C7 1.389(3) . ?
N1 C6 1.406(3) . ?
C19 C19 1.418(4) 3_667 ?
C19 C15 1.412(3) . ?
C19 C18 1.415(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.403(3) . ?
C3 C4 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C20 1.411(3) 3_667 ?
C14 C15 1.381(3) . ?
C1 C5 1.417(3) 3_556 ?
C1 C7 1.483(3) 3_556 ?
N2 H2A 0.8800 . ?
N2 C13 1.342(3) . ?
N2 C12 1.332(3) . ?
C17 C18 1.488(3) . ?
C4 C5 1.414(3) . ?
C4 C6 1.475(3) . ?
C5 C5 1.416(4) 3_556 ?
C20 H20 0.9500 . ?
C20 C18 1.378(3) . ?
C15 C16 1.482(3) . ?
C9 C8 1.508(3) . ?
C9 C10 1.386(3) . ?
C9 C13 1.385(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C22 1.398(3) . ?
C26 C25 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C11 C12 1.371(3) . ?
C22 C21 1.506(3) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.371(4) . ?
C24 H24 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sn1 Cl5 87.65(2) . . ?
Cl2 Sn1 Cl4 87.54(2) . . ?
Cl5 Sn1 Cl4 88.29(2) . . ?
Cl3 Sn1 Cl2 90.92(2) . . ?
Cl3 Sn1 Cl5 175.88(2) . . ?
Cl3 Sn1 Cl4 87.78(2) . . ?
Cl1 Sn1 Cl2 88.48(2) . . ?
Cl1 Sn1 Cl5 91.71(2) . . ?
Cl1 Sn1 Cl3 92.12(2) . . ?
Cl1 Sn1 Cl4 176.01(2) . . ?
Cl6 Sn1 Cl2 177.05(2) . . ?
Cl6 Sn1 Cl5 89.47(2) . . ?
Cl6 Sn1 Cl3 91.91(2) . . ?
Cl6 Sn1 Cl4 91.74(2) . . ?
Cl6 Sn1 Cl1 92.25(2) . . ?
C17 N3 C21 117.56(17) . . ?
C16 N3 C17 125.46(17) . . ?
C16 N3 C21 116.97(17) . . ?
C23 N4 H4 118.3 . . ?
C23 N4 C24 123.4(2) . . ?
C24 N4 H4 118.3 . . ?
C7 N1 C8 118.43(17) . . ?
C7 N1 C6 125.29(17) . . ?
C6 N1 C8 116.28(18) . . ?
C15 C19 C19 119.0(2) . 3_667 ?
C15 C19 C18 121.74(19) . . ?
C18 C19 C19 119.3(2) . 3_667 ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 119.99(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.88(18) . . ?
C1 C2 H2 119.6 . . ?
C20 C14 H14 119.9 3_667 . ?
C15 C14 H14 119.9 . . ?
C15 C14 C20 120.13(19) . 3_667 ?
C2 C1 C5 120.29(18) . 3_556 ?
C2 C1 C7 119.86(18) . 3_556 ?
C5 C1 C7 119.84(18) 3_556 3_556 ?
C13 N2 H2A 118.0 . . ?
C12 N2 H2A 118.0 . . ?
C12 N2 C13 123.9(2) . . ?
O4 C17 N3 120.50(19) . . ?
O4 C17 C18 122.66(19) . . ?
N3 C17 C18 116.83(17) . . ?
C3 C4 C5 120.13(19) . . ?
C3 C4 C6 120.46(19) . . ?
C5 C4 C6 119.40(18) . . ?
C4 C5 C1 121.30(18) . 3_556 ?
C4 C5 C5 119.8(2) . 3_556 ?
C5 C5 C1 118.9(2) 3_556 3_556 ?
C14 C20 H20 120.0 3_667 . ?
C18 C20 C14 120.03(19) . 3_667 ?
C18 C20 H20 120.0 . . ?
C19 C15 C16 119.67(18) . . ?
C14 C15 C19 120.84(19) . . ?
C14 C15 C16 119.49(18) . . ?
C10 C9 C8 123.19(19) . . ?
C13 C9 C8 118.9(2) . . ?
C13 C9 C10 117.9(2) . . ?
C19 C18 C17 119.31(18) . . ?
C20 C18 C19 120.74(19) . . ?
C20 C18 C17 119.95(18) . . ?
O3 C16 N3 119.94(19) . . ?
O3 C16 C15 123.09(19) . . ?
N3 C16 C15 116.97(18) . . ?
N1 C8 C9 111.57(19) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C22 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C22 120.2(2) . . ?
O2 C7 N1 121.23(19) . . ?
O2 C7 C1 122.0(2) . 3_556 ?
N1 C7 C1 116.79(18) . 3_556 ?
N4 C23 H23 120.0 . . ?
N4 C23 C22 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 119.1(2) . . ?
C26 C22 C21 122.2(2) . . ?
C23 C22 C26 117.9(2) . . ?
C23 C22 C21 119.9(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25 120.3 . . ?
N4 C24 C25 119.0(2) . . ?
N4 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O1 C6 N1 119.9(2) . . ?
O1 C6 C4 122.8(2) . . ?
N1 C6 C4 117.29(18) . . ?
N3 C21 C22 111.45(18) . . ?
N3 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C13 C9 119.2(2) . . ?
N2 C13 H13 120.4 . . ?
C9 C13 H13 120.4 . . ?
N2 C12 C11 119.0(2) . . ?
N2 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?

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
O4 C17 C18 C19 179.9(2) . . . . ?
O4 C17 C18 C20 -0.8(4) . . . . ?
N3 C17 C18 C19 0.8(3) . . . . ?
N3 C17 C18 C20 -179.9(2) . . . . ?
N4 C23 C22 C26 -2.1(3) . . . . ?
N4 C23 C22 C21 178.28(19) . . . . ?
C19 C19 C15 C14 -0.5(4) 3_667 . . . ?
C19 C19 C15 C16 179.8(2) 3_667 . . . ?
C19 C19 C18 C17 179.5(2) 3_667 . . . ?
C19 C19 C18 C20 0.2(4) 3_667 . . . ?
C19 C15 C16 O3 -179.3(2) . . . . ?
C19 C15 C16 N3 0.5(3) . . . . ?
C3 C2 C1 C5 -0.2(3) . . . 3_556 ?
C3 C2 C1 C7 -179.1(2) . . . 3_556 ?
C3 C4 C5 C1 -179.4(2) . . . 3_556 ?
C3 C4 C5 C5 0.8(4) . . . 3_556 ?
C3 C4 C6 O1 -4.7(4) . . . . ?
C3 C4 C6 N1 177.1(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C3 C4 C6 178.8(2) . . . . ?
C14 C20 C18 C19 0.4(3) 3_667 . . . ?
C14 C20 C18 C17 -178.9(2) 3_667 . . . ?
C14 C15 C16 O3 1.0(4) . . . . ?
C14 C15 C16 N3 -179.2(2) . . . . ?
C17 N3 C16 O3 178.9(2) . . . . ?
C17 N3 C16 C15 -0.9(3) . . . . ?
C17 N3 C21 C22 92.9(2) . . . . ?
C4 C3 C2 C1 0.8(4) . . . . ?
C5 C4 C6 O1 175.3(2) . . . . ?
C5 C4 C6 N1 -3.0(3) . . . . ?
C20 C14 C15 C19 -0.1(3) 3_667 . . . ?
C20 C14 C15 C16 179.6(2) 3_667 . . . ?
C15 C19 C18 C17 -1.1(3) . . . . ?
C15 C19 C18 C20 179.6(2) . . . . ?
C18 C19 C15 C14 -179.8(2) . . . . ?
C18 C19 C15 C16 0.5(3) . . . . ?
C16 N3 C17 O4 -178.9(2) . . . . ?
C16 N3 C17 C18 0.3(3) . . . . ?
C16 N3 C21 C22 -87.9(2) . . . . ?
C8 N1 C7 O2 -1.5(3) . . . . ?
C8 N1 C7 C1 179.0(2) . . . 3_556 ?
C8 N1 C6 O1 4.8(3) . . . . ?
C8 N1 C6 C4 -176.9(2) . . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C8 C9 C13 N2 -179.81(19) . . . . ?
C26 C22 C21 N3 -89.8(2) . . . . ?
C26 C25 C24 N4 -0.5(3) . . . . ?
C7 N1 C8 C9 -99.5(2) . . . . ?
C7 N1 C6 O1 -175.0(2) . . . . ?
C7 N1 C6 C4 3.3(3) . . . . ?
C23 N4 C24 C25 0.8(3) . . . . ?
C23 C22 C21 N3 89.8(2) . . . . ?
C22 C26 C25 C24 -1.0(3) . . . . ?
C10 C9 C8 N1 27.5(3) . . . . ?
C10 C9 C13 N2 -0.2(3) . . . . ?
C10 C11 C12 N2 1.0(3) . . . . ?
C25 C26 C22 C23 2.3(3) . . . . ?
C25 C26 C22 C21 -178.06(19) . . . . ?
C24 N4 C23 C22 0.6(3) . . . . ?
C6 N1 C8 C9 80.8(2) . . . . ?
C6 N1 C7 O2 178.2(2) . . . . ?
C6 N1 C7 C1 -1.3(3) . . . 3_556 ?
C6 C4 C5 C1 0.7(3) . . . 3_556 ?
C6 C4 C5 C5 -179.1(2) . . . 3_556 ?
C21 N3 C17 O4 0.3(3) . . . . ?
C21 N3 C17 C18 179.44(19) . . . . ?
C21 N3 C16 O3 -0.3(3) . . . . ?
C21 N3 C16 C15 179.90(19) . . . . ?
C13 N2 C12 C11 -1.2(3) . . . . ?
C13 C9 C8 N1 -152.89(19) . . . . ?
C13 C9 C10 C11 0.0(3) . . . . ?
C12 N2 C13 C9 0.8(3) . . . . ?
C12 C11 C10 C9 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
