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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11TzHH3PO2Sn6I23
_database_code_depnum_ccdc_archive 'CCDC 2026398'
loop_
_audit_author_name
_audit_author_address
'Jason A. McNulty'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT971_11TzH.H3PO2.Sn6I23  
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From I17             4.29 eA-3  
RESPONSE: Near heavy atom - possible low grade disorder/absorption effects.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Sn6  I23  C22  N33  H47  P1  O2'
_chemical_formula_sum            'C22 H47 I23 N33 O2 P Sn6'
_chemical_formula_weight         4467.73

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'
I I -0.4742 1.8119 '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'
Sn Sn -0.6537 1.4246 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0051(14)
_cell_length_b                   14.7298(13)
_cell_length_c                   22.535(2)
_cell_angle_alpha                83.978(5)
_cell_angle_beta                 85.573(5)
_cell_angle_gamma                88.147(6)
_cell_volume                     4608.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14880
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.369
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS-2008/1
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            130747
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16815
_reflns_number_gt                15907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+209.6195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16815
_refine_ls_number_parameters     794
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6 N 0.5432(10) 0.7530(9) 0.0433(6) 0.031(3) Uani 0.5 1 d . . P A 1
H6 H 0.593651 0.765854 0.018413 0.037 Uiso 0.5 1 calc R U P A 1
C8 C 0.4401(11) 0.6770(13) 0.0986(6) 0.043(4) Uani 0.5 1 d . . P A 1
H8 H 0.405217 0.627452 0.119047 0.051 Uiso 0.5 1 calc R U P A 1
N9 N 0.4181(12) 0.7628(18) 0.0975(9) 0.070(6) Uani 0.5 1 d . . P A 1
H9 H 0.367406 0.784005 0.117655 0.084 Uiso 0.5 1 calc R U P A 1
C10 C 0.4789(12) 0.8162(11) 0.0632(9) 0.054(5) Uani 0.5 1 d . . P A 1
H10 H 0.477864 0.880760 0.054746 0.065 Uiso 0.5 1 calc R U P A 1
N11 N 0.7785(9) 0.8606(8) -0.1188(6) 0.027(3) Uani 0.5 1 d . . P B 1
H11 H 0.811252 0.854575 -0.153184 0.033 Uiso 0.5 1 calc R U P B 1
C12 C 0.7268(12) 0.7982(11) -0.0882(7) 0.048(4) Uani 0.5 1 d . . P B 1
H12 H 0.717008 0.739008 -0.099449 0.057 Uiso 0.5 1 calc R U P B 1
N14 N 0.7192(10) 0.9184(10) -0.0412(6) 0.038(3) Uani 0.5 1 d . . P B 1
H14 H 0.703750 0.956975 -0.014486 0.046 Uiso 0.5 1 calc R U P B 1
C15 C 0.7743(12) 0.9344(11) -0.0906(8) 0.052(4) Uani 0.5 1 d . . P B 1
H15 H 0.805942 0.989802 -0.103717 0.062 Uiso 0.5 1 calc R U P B 1
C1 C 0.3940(16) 0.6481(15) -0.0757(11) 0.077(6) Uani 0.5 1 d . . P C 1
H1 H 0.459543 0.639501 -0.088621 0.093 Uiso 1 1 calc R U . C 1
C2 C 0.3243(11) 0.6068(10) -0.0957(7) 0.040(4) Uani 0.5 1 d . . P C 1
H2 H 0.327770 0.562508 -0.123574 0.048 Uiso 1 1 calc R U . C 1
C3 C 0.2492(12) 0.6407(19) -0.0685(9) 0.082(8) Uani 0.5 1 d . . P C 1
H3 H 0.185458 0.627250 -0.075624 0.098 Uiso 1 1 calc R U . C 1
C4 C 0.2695(14) 0.6924(14) -0.0324(8) 0.062(6) Uani 0.5 1 d . . P C 1
H4 H 0.224168 0.720517 -0.006100 0.075 Uiso 1 1 calc R U . C 1
C16 C 0.0730(12) 0.4608(12) 0.1136(7) 0.048(4) Uani 0.5 1 d . . P D 1
H16 H 0.069863 0.402765 0.136375 0.058 Uiso 1 1 calc R U . D 1
C17 C 0.0904(13) 0.4766(14) 0.0535(8) 0.060(5) Uani 0.5 1 d . . P D 1
H17 H 0.102321 0.430901 0.026829 0.072 Uiso 1 1 calc R U . D 1
C18 C 0.0881(14) 0.5635(13) 0.0381(9) 0.068(6) Uani 0.5 1 d . . P D 1
H18 H 0.092043 0.594925 -0.000968 0.081 Uiso 1 1 calc R U . D 1
C19 C 0.0782(15) 0.6002(14) 0.0935(12) 0.078(7) Uani 0.5 1 d . . P D 1
H19 H 0.083835 0.662932 0.098554 0.093 Uiso 1 1 calc R U . D 1
C21 C 0.8338(12) -0.1151(10) 0.1027(6) 0.040(4) Uani 0.5 1 d . . P E 1
H21 H 0.794360 -0.156946 0.127590 0.048 Uiso 1 1 calc R U . E 1
C22 C 0.8855(15) -0.1278(13) 0.0546(9) 0.067(6) Uani 0.5 1 d . . P E 1
H22 H 0.893672 -0.186358 0.040544 0.080 Uiso 1 1 calc R U . E 1
C24 C 0.905(2) 0.0044(14) 0.0626(11) 0.081(9) Uani 0.5 1 d . . P E 1
H24 H 0.927813 0.065106 0.056884 0.097 Uiso 1 1 calc R U . E 1
C25 C 0.849(2) -0.0295(18) 0.1084(11) 0.112(10) Uani 0.5 1 d . . P E 1
H25 H 0.824155 0.002921 0.140636 0.134 Uiso 1 1 calc R U . E 1
C27 C 0.4101(8) -0.2479(8) 0.6083(5) 0.021(2) Uani 0.5 1 d . . P F 1
H27 H 0.436820 -0.198988 0.582048 0.025 Uiso 1 1 calc R U . F 1
C28 C 0.3865(11) -0.3276(11) 0.5922(8) 0.046(4) Uani 0.5 1 d . . P F 1
H28 H 0.394800 -0.345565 0.552833 0.056 Uiso 1 1 calc R U . F 1
C29 C 0.3495(9) -0.3777(8) 0.6396(6) 0.029(3) Uani 0.5 1 d . . P F 1
H29 H 0.325900 -0.437745 0.641311 0.035 Uiso 1 1 calc R U . F 1
C30 C 0.3523(11) -0.3249(10) 0.6858(7) 0.038(3) Uani 0.5 1 d . . P F 1
H30 H 0.329131 -0.343178 0.725916 0.046 Uiso 1 1 calc R U . F 1
C32 C 0.5261(12) 0.3167(12) 0.6690(11) 0.072(7) Uani 0.5 1 d . . P G 1
H32 H 0.463274 0.319143 0.688031 0.087 Uiso 1 1 calc R U . G 1
C33 C 0.5808(11) 0.3880(10) 0.6569(8) 0.042(4) Uani 0.5 1 d . . P G 1
H33 H 0.564495 0.449131 0.664288 0.051 Uiso 1 1 calc R U . G 1
C34 C 0.658(2) 0.3600(12) 0.6342(12) 0.118(12) Uani 0.5 1 d . . P G 1
H34 H 0.712477 0.395406 0.622082 0.141 Uiso 1 1 calc R U . G 1
C35 C 0.6497(15) 0.2712(11) 0.6298(12) 0.090(9) Uani 0.5 1 d . . P G 1
H35 H 0.698561 0.233764 0.612621 0.108 Uiso 1 1 calc R U . G 1
C36 C 0.9834(13) 0.5574(12) 0.6584(8) 0.054(4) Uani 0.5 1 d . . P H 1
H36 H 1.011762 0.602861 0.677727 0.065 Uiso 1 1 calc R U . H 1
C37 C 1.0238(14) 0.5052(17) 0.6225(10) 0.091(9) Uani 0.5 1 d . . P H 1
H37 H 1.085301 0.513627 0.602145 0.109 Uiso 1 1 calc R U . H 1
C38 C 0.9668(13) 0.4372(13) 0.6178(11) 0.072(6) Uani 0.5 1 d . . P H 1
H38 H 0.983199 0.382038 0.600655 0.086 Uiso 1 1 calc R U . H 1
C40 C 0.8995(15) 0.5359(17) 0.6624(15) 0.131(14) Uani 0.5 1 d . . P H 1
H40 H 0.848607 0.570923 0.679791 0.157 Uiso 1 1 calc R U . H 1
C41 C 0.2265(10) 0.1275(9) 0.6762(6) 0.030(3) Uani 0.5 1 d . . P I 1
H41 H 0.245440 0.164195 0.705251 0.036 Uiso 1 1 calc R U . I 1
C43 C 0.2248(13) 0.0283(11) 0.6198(9) 0.058(5) Uani 0.5 1 d . . P I 1
H43 H 0.240417 -0.023570 0.598917 0.069 Uiso 1 1 calc R U . I 1
C44 C 0.1498(10) 0.0814(11) 0.6111(6) 0.036(3) Uani 0.5 1 d . . P I 1
H44 H 0.103550 0.075613 0.583067 0.043 Uiso 1 1 calc R U . I 1
C45 C 0.1502(14) 0.1444(13) 0.6482(10) 0.069(6) Uani 0.5 1 d . . P I 1
H45 H 0.104011 0.192206 0.653265 0.083 Uiso 1 1 calc R U . I 1
C47 C 0.7741(8) -0.0549(8) 0.6748(5) 0.022(3) Uani 0.5 1 d . . P J 1
H47 H 0.779003 -0.015311 0.705110 0.027 Uiso 1 1 calc R U . J 1
C48 C 0.8483(11) -0.0896(11) 0.6462(7) 0.045(4) Uani 0.5 1 d . . P J 1
H48 H 0.914113 -0.080356 0.650578 0.054 Uiso 1 1 calc R U . J 1
C49 C 0.8107(10) -0.1411(9) 0.6095(5) 0.029(3) Uani 0.5 1 d . . P J 1
H49 H 0.845626 -0.176924 0.582240 0.034 Uiso 1 1 calc R U . J 1
C50 C 0.7146(12) -0.1339(10) 0.6175(7) 0.046(4) Uani 0.5 1 d . . P J 1
H50 H 0.671298 -0.164350 0.596386 0.055 Uiso 1 1 calc R U . J 1
C52 C 0.4562(9) -0.0752(8) 0.6839(5) 0.020(2) Uani 0.5 1 d . . P K 1
H52 H 0.435512 -0.128119 0.708778 0.024 Uiso 1 1 calc R U . K 1
C53 C 0.4778(11) 0.0013(11) 0.7039(8) 0.046(4) Uani 0.5 1 d . . P K 1
H53 H 0.475032 0.012665 0.744722 0.055 Uiso 1 1 calc R U . K 1
C54 C 0.5038(9) 0.0593(8) 0.6580(7) 0.029(3) Uani 0.5 1 d . . P K 1
H54 H 0.522779 0.120363 0.659222 0.035 Uiso 1 1 calc R U . K 1
C55 C 0.4983(10) 0.0152(11) 0.6079(8) 0.049(4) Uani 0.5 1 d . . P K 1
H55 H 0.514560 0.041829 0.568317 0.058 Uiso 1 1 calc R U . K 1
C6 C 0.5432(10) 0.7530(9) 0.0433(6) 0.031(3) Uani 0.5 1 d . . P A 2
H6' H 0.597664 0.766876 0.016435 0.037 Uiso 0.5 1 calc R U P A 2
N8 N 0.4401(11) 0.6770(13) 0.0986(6) 0.043(4) Uani 0.5 1 d . . P A 2
H8' H 0.407786 0.631106 0.117538 0.051 Uiso 0.5 1 calc R U P A 2
C9 C 0.4181(12) 0.7628(18) 0.0975(9) 0.070(6) Uani 0.5 1 d . . P A 2
H9' H 0.363372 0.785689 0.119261 0.084 Uiso 0.5 1 calc R U P A 2
N10 N 0.4789(12) 0.8162(11) 0.0632(9) 0.054(5) Uani 0.5 1 d . . P A 2
H10' H 0.477941 0.876002 0.055365 0.065 Uiso 0.5 1 calc R U P A 2
C11 C 0.7785(9) 0.8606(8) -0.1188(6) 0.027(3) Uani 0.5 1 d . . P B 2
H11' H 0.813857 0.854094 -0.155916 0.033 Uiso 0.5 1 calc R U P B 2
N12 N 0.7268(12) 0.7982(11) -0.0882(7) 0.048(4) Uani 0.5 1 d . . P B 2
H12' H 0.717733 0.743371 -0.098624 0.057 Uiso 0.5 1 calc R U P B 2
C14 C 0.7192(10) 0.9184(10) -0.0412(6) 0.038(3) Uani 0.5 1 d . . P B 2
H14' H 0.702522 0.960041 -0.012363 0.046 Uiso 0.5 1 calc R U P B 2
N15 N 0.7743(12) 0.9344(11) -0.0906(8) 0.052(4) Uani 0.5 1 d . . P B 2
H15' H 0.803614 0.985718 -0.102749 0.062 Uiso 0.5 1 calc R U P B 2
N1 N 0.3940(16) 0.6481(15) -0.0757(11) 0.077(6) Uani 0.5 1 d . . P C 2
N2 N 0.3243(11) 0.6068(10) -0.0957(7) 0.040(4) Uani 0.5 1 d . . P C 2
N3 N 0.2492(12) 0.6407(19) -0.0685(9) 0.082(8) Uani 0.5 1 d . . P C 2
N4 N 0.2695(14) 0.6924(14) -0.0324(8) 0.062(6) Uani 0.5 1 d . . P C 2
N16 N 0.0730(12) 0.4608(12) 0.1136(7) 0.048(4) Uani 0.5 1 d . . P D 2
N17 N 0.0904(13) 0.4766(14) 0.0535(8) 0.060(5) Uani 0.5 1 d . . P D 2
N18 N 0.0881(14) 0.5635(13) 0.0381(9) 0.068(6) Uani 0.5 1 d . . P D 2
N19 N 0.0782(15) 0.6002(14) 0.0935(12) 0.078(7) Uani 0.5 1 d . . P D 2
N21 N 0.8338(12) -0.1151(10) 0.1027(6) 0.040(4) Uani 0.5 1 d . . P E 2
N22 N 0.8855(15) -0.1278(13) 0.0546(9) 0.067(6) Uani 0.5 1 d . . P E 2
N24 N 0.905(2) 0.0044(14) 0.0626(11) 0.081(9) Uani 0.5 1 d . . P E 2
N25 N 0.849(2) -0.0295(18) 0.1084(11) 0.112(10) Uani 0.5 1 d . . P E 2
N27 N 0.4101(8) -0.2479(8) 0.6083(5) 0.021(2) Uani 0.5 1 d . . P F 2
N28 N 0.3865(11) -0.3276(11) 0.5922(8) 0.046(4) Uani 0.5 1 d . . P F 2
N29 N 0.3495(9) -0.3777(8) 0.6396(6) 0.029(3) Uani 0.5 1 d . . P F 2
N30 N 0.3523(11) -0.3249(10) 0.6858(7) 0.038(3) Uani 0.5 1 d . . P F 2
N32 N 0.5261(12) 0.3167(12) 0.6690(11) 0.072(7) Uani 0.5 1 d . . P G 2
N33 N 0.5808(11) 0.3880(10) 0.6569(8) 0.042(4) Uani 0.5 1 d . . P G 2
N34 N 0.658(2) 0.3600(12) 0.6342(12) 0.118(12) Uani 0.5 1 d . . P G 2
N35 N 0.6497(15) 0.2712(11) 0.6298(12) 0.090(9) Uani 0.5 1 d . . P G 2
N36 N 0.9834(13) 0.5574(12) 0.6584(8) 0.054(4) Uani 0.5 1 d . . P H 2
N37 N 1.0238(14) 0.5052(17) 0.6225(10) 0.091(9) Uani 0.5 1 d . . P H 2
N38 N 0.9668(13) 0.4372(13) 0.6178(11) 0.072(6) Uani 0.5 1 d . . P H 2
N40 N 0.8995(15) 0.5359(17) 0.6624(15) 0.131(14) Uani 0.5 1 d . . P H 2
N41 N 0.2265(10) 0.1275(9) 0.6762(6) 0.030(3) Uani 0.5 1 d . . P I 2
N43 N 0.2248(13) 0.0283(11) 0.6198(9) 0.058(5) Uani 0.5 1 d . . P I 2
N44 N 0.1498(10) 0.0814(11) 0.6111(6) 0.036(3) Uani 0.5 1 d . . P I 2
N45 N 0.1502(14) 0.1444(13) 0.6482(10) 0.069(6) Uani 0.5 1 d . . P I 2
N47 N 0.7741(8) -0.0549(8) 0.6748(5) 0.022(3) Uani 0.5 1 d . . P J 2
N48 N 0.8483(11) -0.0896(11) 0.6462(7) 0.045(4) Uani 0.5 1 d . . P J 2
N49 N 0.8107(10) -0.1411(9) 0.6095(5) 0.029(3) Uani 0.5 1 d . . P J 2
N50 N 0.7146(12) -0.1339(10) 0.6175(7) 0.046(4) Uani 0.5 1 d . . P J 2
N52 N 0.4562(9) -0.0752(8) 0.6839(5) 0.020(2) Uani 0.5 1 d . . P K 2
N53 N 0.4778(11) 0.0013(11) 0.7039(8) 0.046(4) Uani 0.5 1 d . . P K 2
N54 N 0.5038(9) 0.0593(8) 0.6580(7) 0.029(3) Uani 0.5 1 d . . P K 2
N55 N 0.4983(10) 0.0152(11) 0.6079(8) 0.049(4) Uani 0.5 1 d . . P K 2
I4 I 0.73855(7) 0.15559(8) 0.19576(5) 0.0376(2) Uani 1 1 d . . . . .
I3 I 1.02494(7) 0.01744(6) 0.22079(4) 0.0306(2) Uani 1 1 d . . . . .
I1 I 0.98476(7) 0.23733(6) 0.07907(4) 0.0285(2) Uani 1 1 d . . . . .
I5 I 0.85713(6) 0.42236(6) 0.21501(4) 0.0283(2) Uani 1 1 d . . . . .
I11 I 0.93365(6) 0.71570(6) 0.22389(4) 0.0278(2) Uani 1 1 d . . . . .
I7 I 0.78602(7) 0.63384(7) 0.07778(4) 0.0303(2) Uani 1 1 d . . . . .
I10 I 0.63828(7) 0.80506(7) 0.20300(5) 0.0356(2) Uani 1 1 d . . . . .
I12 I 0.85252(7) 0.17122(6) 0.92122(4) 0.0328(2) Uani 1 1 d . . . . .
I15 I 0.75405(8) 0.36751(7) 0.78272(5) 0.0416(3) Uani 1 1 d . . . . .
I14 I 0.67518(6) 0.08368(7) 0.78532(5) 0.0335(2) Uani 1 1 d . . . . .
I13 I 0.89125(7) 0.18777(7) 0.63947(4) 0.0324(2) Uani 1 1 d . . . . .
I22 I 0.80644(6) 0.39301(6) 0.49402(4) 0.0291(2) Uani 1 1 d . . . . .
I24 I 0.70487(6) 0.10915(7) 0.51403(4) 0.0295(2) Uani 1 1 d . . . . .
I2 I 0.89697(7) 0.20483(7) 0.36001(4) 0.0308(2) Uani 1 1 d . . . . .
I17 I 0.35235(7) 0.38113(6) 0.35842(4) 0.0300(2) Uani 1 1 d . . . . .
I8 I 0.26909(8) 0.39552(6) 0.63903(4) 0.0335(2) Uani 1 1 d . . . . .
I20 I 0.40325(7) 0.21388(6) 0.51958(4) 0.0279(2) Uani 1 1 d . . . . .
I21 I 0.10786(6) 0.29811(6) 0.49563(4) 0.0285(2) Uani 1 1 d . . . . .
I19 I 0.500000 0.500000 0.500000 0.0277(3) Uani 1 2 d S . P . .
I18 I 0.44816(7) 0.23272(6) 0.19780(4) 0.0313(2) Uani 1 1 d . . . . .
I6 I 0.15429(7) 0.29720(7) 0.22833(4) 0.0310(2) Uani 1 1 d . . . . .
I16 I 0.35329(8) 0.45308(6) 0.07559(4) 0.0332(2) Uani 1 1 d . . . . .
I9 I 0.54526(6) 0.51296(6) 0.21115(4) 0.02543(19) Uani 1 1 d . . . . .
I23 I 1.000000 0.000000 0.500000 0.0302(3) Uani 1 2 d S . P . .
Sn1 Sn 0.93113(6) 0.21292(6) 0.21432(4) 0.02052(19) Uani 1 1 d . . . . .
Sn2 Sn 0.75049(6) 0.61867(6) 0.21055(4) 0.02082(19) Uani 1 1 d . . . . .
Sn3 Sn 0.85783(6) 0.18426(6) 0.78279(4) 0.0224(2) Uani 1 1 d . . . . .
Sn6 Sn 0.89147(6) 0.19967(6) 0.49726(4) 0.01714(18) Uani 1 1 d . . . . .
Sn5 Sn 0.30532(6) 0.39014(6) 0.50001(4) 0.01843(18) Uani 1 1 d . . . . .
Sn4 Sn 0.34872(7) 0.40448(6) 0.21286(4) 0.0226(2) Uani 1 1 d . . . . .
P1 P 0.5766(4) 1.0426(3) 0.0818(2) 0.0518(12) Uani 1 1 d D . . . .
H1A H 0.595(13) 1.016(12) 0.142(3) 0.062 Uiso 1 1 d D U . . .
H1B H 0.524(11) 1.124(7) 0.066(8) 0.062 Uiso 1 1 d D U . . .
O1 O 0.4923(13) 1.0027(16) 0.0626(9) 0.120(8) Uani 1 1 d . . . . .
O2 O 0.6685(12) 1.0136(17) 0.0478(8) 0.098(6) Uani 1 1 d . . . . .
H2A H 0.706383 0.988589 0.072018 0.146 Uiso 1 1 calc R U . . .
N5 N 0.3630(14) 0.7037(12) -0.0350(8) 0.066(5) Uani 1 1 d . . . . .
N7 N 0.5208(13) 0.6729(14) 0.0654(11) 0.083(6) Uani 1 1 d . . . . .
N13 N 0.6904(9) 0.8307(10) -0.0391(5) 0.036(3) Uani 1 1 d . . . . .
N20 N 0.0614(19) 0.540(2) 0.1342(14) 0.129(12) Uani 1 1 d . . . . .
N23 N 0.9256(13) -0.057(2) 0.0267(11) 0.096(8) Uani 1 1 d . . . . .
N26 N 0.3904(8) -0.2470(7) 0.6681(5) 0.024(2) Uani 1 1 d . . . . .
N31 N 0.5672(8) 0.2427(7) 0.6519(6) 0.027(3) Uani 1 1 d . . . . .
N39 N 0.8881(18) 0.4599(15) 0.6403(12) 0.129(13) Uani 1 1 d . . . . .
N42 N 0.2763(10) 0.0549(9) 0.6610(8) 0.047(4) Uani 1 1 d . . . . .
N46 N 0.6894(8) -0.0799(8) 0.6577(5) 0.028(3) Uani 1 1 d . . . . .
N51 N 0.4675(9) -0.0694(8) 0.6215(6) 0.030(3) Uani 1 1 d . . . . .


_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
N6 N7 1.27(2) . ?
N6 C10 1.36(2) . ?
N6 H6 0.8800 . ?
C8 N9 1.29(3) . ?
C8 N7 1.31(2) . ?
C8 H8 0.9500 . ?
N9 C10 1.32(3) . ?
N9 H9 0.8800 . ?
C10 H10 0.9500 . ?
N11 C12 1.29(2) . ?
N11 C15 1.31(2) . ?
N11 H11 0.8800 . ?
C12 N13 1.313(19) . ?
C12 H12 0.9500 . ?
N14 C15 1.31(2) . ?
N14 N13 1.361(19) . ?
N14 H14 0.8800 . ?
C15 H15 0.9500 . ?
C1 C2 1.30(3) . ?
C1 N5 1.33(3) . ?
C1 C3 2.03(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.29(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.23(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.32(3) . ?
C4 H4 0.9500 . ?
C16 N20 1.30(3) . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.29(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(3) . ?
C18 H18 0.9500 . ?
C19 N20 1.22(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.28(2) . ?
C21 C25 1.31(3) . ?
C21 H21 0.9500 . ?
C22 N23 1.29(3) . ?
C22 C24 2.00(3) . ?
C22 C25 2.01(3) . ?
C22 H22 0.9500 . ?
C24 N23 1.28(3) . ?
C24 C25 1.31(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.323(19) . ?
C27 N26 1.357(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.31(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(19) . ?
C29 H29 0.9500 . ?
C30 N26 1.292(18) . ?
C30 H30 0.9500 . ?
C32 N31 1.30(2) . ?
C32 C33 1.31(2) . ?
C32 C35 2.01(2) . ?
C32 C34 2.04(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.23(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.33(2) . ?
C34 H34 0.9500 . ?
C35 N31 1.29(2) . ?
C35 H35 0.9500 . ?
C36 C40 1.22(2) . ?
C36 C37 1.26(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.32(2) . ?
C37 C40 1.96(3) . ?
C37 H37 0.9500 . ?
C38 N39 1.23(3) . ?
C38 C40 2.02(2) . ?
C38 H38 0.9500 . ?
C40 N39 1.29(2) . ?
C40 H40 0.9500 . ?
C41 C45 1.29(2) . ?
C41 N42 1.318(19) . ?
C41 C43 2.04(2) . ?
C41 H41 0.9500 . ?
C43 C44 1.30(2) . ?
C43 N42 1.32(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.31(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 C48 1.300(19) . ?
C47 N46 1.349(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.33(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.35(2) . ?
C49 H49 0.9500 . ?
C50 N46 1.289(19) . ?
C50 H50 0.9500 . ?
C52 C53 1.308(18) . ?
C52 N51 1.398(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.31(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 N51 1.329(19) . ?
C55 H55 0.9500 . ?
C6 N7 1.27(2) . ?
C6 N10 1.36(2) . ?
C6 H6' 0.8800 . ?
N8 C9 1.29(3) . ?
N8 N7 1.31(2) . ?
N8 H8' 0.9500 . ?
C9 N10 1.32(3) . ?
C9 H9' 0.8800 . ?
N10 H10' 0.9500 . ?
C11 N12 1.29(2) . ?
C11 N15 1.31(2) . ?
C11 H11' 0.8800 . ?
N12 N13 1.313(19) . ?
N12 H12' 0.9500 . ?
C14 N15 1.31(2) . ?
C14 N13 1.361(19) . ?
C14 H14' 0.8800 . ?
N15 H15' 0.9500 . ?
N1 N2 1.30(3) . ?
N1 N5 1.33(3) . ?
N2 N3 1.29(2) . ?
N3 N4 1.23(3) . ?
N4 N5 1.32(3) . ?
N16 N20 1.30(3) . ?
N16 N17 1.35(2) . ?
N17 N18 1.29(3) . ?
N18 N19 1.41(3) . ?
N19 N20 1.22(4) . ?
N21 N22 1.28(2) . ?
N21 N25 1.31(3) . ?
N22 N23 1.29(3) . ?
N24 N23 1.28(3) . ?
N24 N25 1.31(3) . ?
N27 N28 1.323(19) . ?
N27 N26 1.357(16) . ?
N28 N29 1.31(2) . ?
N29 N30 1.368(19) . ?
N30 N26 1.292(18) . ?
N32 N31 1.30(2) . ?
N32 N33 1.31(2) . ?
N33 N34 1.23(3) . ?
N34 N35 1.33(2) . ?
N35 N31 1.29(2) . ?
N36 N40 1.22(2) . ?
N36 N37 1.26(2) . ?
N37 N38 1.32(2) . ?
N38 N39 1.23(3) . ?
N40 N39 1.29(2) . ?
N41 N45 1.29(2) . ?
N41 N42 1.318(19) . ?
N43 N44 1.30(2) . ?
N43 N42 1.32(2) . ?
N44 N45 1.31(2) . ?
N47 N48 1.300(19) . ?
N47 N46 1.349(16) . ?
N48 N49 1.33(2) . ?
N49 N50 1.35(2) . ?
N50 N46 1.289(19) . ?
N52 N53 1.308(18) . ?
N52 N51 1.398(16) . ?
N53 N54 1.31(2) . ?
N54 N55 1.37(2) . ?
N55 N51 1.329(19) . ?
I4 Sn1 2.9255(13) . ?
I3 Sn1 3.1201(13) . ?
I1 Sn1 3.0688(13) . ?
I5 Sn2 3.2070(13) . ?
I5 Sn1 3.2238(13) . ?
I11 Sn2 3.0264(12) . ?
I7 Sn2 2.9809(13) . ?
I10 Sn2 3.1145(14) . ?
I12 Sn3 3.1005(13) . ?
I15 Sn3 3.0239(13) . ?
I14 Sn3 2.9911(13) . ?
I13 Sn6 3.1909(13) . ?
I13 Sn3 3.2228(13) . ?
I22 Sn6 3.0471(12) . ?
I24 Sn6 2.9524(12) . ?
I2 Sn6 3.0809(12) . ?
I17 Sn5 3.2236(13) . ?
I8 Sn5 3.1435(12) . ?
I20 Sn5 2.9050(12) . ?
I21 Sn5 3.1318(12) . ?
I19 Sn5 3.2151(9) . ?
I19 Sn5 3.2152(9) 2_666 ?
I18 Sn4 2.8870(13) . ?
I6 Sn4 3.1701(13) . ?
I16 Sn4 3.0972(13) . ?
I9 Sn4 3.2228(13) . ?
P1 O1 1.451(18) . ?
P1 O2 1.520(18) . ?
P1 H1A 1.411(10) . ?
P1 H1B 1.411(10) . ?
O2 H2A 0.8400 . ?

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
N7 N6 C10 111.0(16) . . ?
N7 N6 H6 124.5 . . ?
C10 N6 H6 124.5 . . ?
N9 C8 N7 105.2(17) . . ?
N9 C8 H8 127.4 . . ?
N7 C8 H8 127.4 . . ?
C8 N9 C10 113.8(17) . . ?
C8 N9 H9 123.1 . . ?
C10 N9 H9 123.1 . . ?
N9 C10 N6 100.7(15) . . ?
N9 C10 H10 129.7 . . ?
N6 C10 H10 129.7 . . ?
C12 N11 C15 109.3(13) . . ?
C12 N11 H11 125.3 . . ?
C15 N11 H11 125.3 . . ?
N11 C12 N13 108.4(14) . . ?
N11 C12 H12 125.8 . . ?
N13 C12 H12 125.8 . . ?
C15 N14 N13 106.7(13) . . ?
C15 N14 H14 126.6 . . ?
N13 N14 H14 126.6 . . ?
N14 C15 N11 108.3(14) . . ?
N14 C15 H15 125.8 . . ?
N11 C15 H15 125.8 . . ?
C2 C1 N5 112.2(19) . . ?
C2 C1 C3 38.3(11) . . ?
N5 C1 C3 74.0(14) . . ?
C2 C1 H1 123.9 . . ?
N5 C1 H1 123.9 . . ?
C3 C1 H1 162.0 . . ?
C3 C2 C1 103.1(16) . . ?
C3 C2 H2 128.5 . . ?
C1 C2 H2 128.5 . . ?
C4 C3 C2 112.2(17) . . ?
C4 C3 C1 73.7(14) . . ?
C2 C3 C1 38.6(10) . . ?
C4 C3 H3 123.9 . . ?
C2 C3 H3 123.9 . . ?
C1 C3 H3 162.2 . . ?
C3 C4 N5 110.8(16) . . ?
C3 C4 H4 124.6 . . ?
N5 C4 H4 124.6 . . ?
N20 C16 C17 107(2) . . ?
N20 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
C18 C17 C16 109.2(17) . . ?
C18 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
C17 C18 C19 103.0(17) . . ?
C17 C18 H18 128.5 . . ?
C19 C18 H18 128.5 . . ?
N20 C19 C18 110.4(19) . . ?
N20 C19 H19 124.8 . . ?
C18 C19 H19 124.8 . . ?
C22 C21 C25 102.0(19) . . ?
C22 C21 H21 129.0 . . ?
C25 C21 H21 129.0 . . ?
C21 C22 N23 116(2) . . ?
C21 C22 C24 77.6(15) . . ?
N23 C22 C24 38.6(15) . . ?
C21 C22 C25 39.5(13) . . ?
N23 C22 C25 76.7(19) . . ?
C24 C22 C25 38.2(11) . . ?
C21 C22 H22 122.0 . . ?
N23 C22 H22 122.0 . . ?
C24 C22 H22 160.1 . . ?
C25 C22 H22 160.9 . . ?
N23 C24 C25 109.8(19) . . ?
N23 C24 C22 38.7(12) . . ?
C25 C24 C22 71.2(13) . . ?
N23 C24 H24 125.1 . . ?
C25 C24 H24 125.1 . . ?
C22 C24 H24 163.5 . . ?
C21 C25 C24 109.1(19) . . ?
C21 C25 C22 38.5(10) . . ?
C24 C25 C22 70.6(15) . . ?
C21 C25 H25 125.4 . . ?
C24 C25 H25 125.4 . . ?
C22 C25 H25 163.9 . . ?
C28 C27 N26 109.4(13) . . ?
C28 C27 H27 125.3 . . ?
N26 C27 H27 125.3 . . ?
C29 C28 C27 108.9(14) . . ?
C29 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
C28 C29 C30 105.2(12) . . ?
C28 C29 H29 127.4 . . ?
C30 C29 H29 127.4 . . ?
N26 C30 C29 111.4(13) . . ?
N26 C30 H30 124.3 . . ?
C29 C30 H30 124.3 . . ?
N31 C32 C33 112.6(15) . . ?
N31 C32 C35 38.8(8) . . ?
C33 C32 C35 73.8(11) . . ?
N31 C32 C34 77.2(11) . . ?
C33 C32 C34 35.4(9) . . ?
C35 C32 C34 38.4(7) . . ?
N31 C32 H32 123.7 . . ?
C33 C32 H32 123.7 . . ?
C35 C32 H32 162.5 . . ?
C34 C32 H32 159.1 . . ?
C34 C33 C32 106.4(15) . . ?
C34 C33 H33 126.8 . . ?
C32 C33 H33 126.8 . . ?
C33 C34 C35 107.7(19) . . ?
C33 C34 C32 38.1(11) . . ?
C35 C34 C32 69.6(13) . . ?
C33 C34 H34 126.1 . . ?
C35 C34 H34 126.1 . . ?
C32 C34 H34 164.2 . . ?
N31 C35 C34 111.2(16) . . ?
N31 C35 C32 39.1(8) . . ?
C34 C35 C32 72.0(13) . . ?
N31 C35 H35 124.4 . . ?
C34 C35 H35 124.4 . . ?
C32 C35 H35 163.6 . . ?
C40 C36 C37 104.1(17) . . ?
C40 C36 H36 128.0 . . ?
C37 C36 H36 128.0 . . ?
C36 C37 C38 109.1(16) . . ?
C36 C37 C40 37.2(10) . . ?
C38 C37 C40 73.2(12) . . ?
C36 C37 H37 125.5 . . ?
C38 C37 H37 125.5 . . ?
C40 C37 H37 159.2 . . ?
N39 C38 C37 105.7(17) . . ?
N39 C38 C40 37.8(10) . . ?
C37 C38 C40 68.1(12) . . ?
N39 C38 H38 127.1 . . ?
C37 C38 H38 127.1 . . ?
C40 C38 H38 164.5 . . ?
C36 C40 N39 112(2) . . ?
C36 C40 C37 38.7(11) . . ?
N39 C40 C37 74.2(13) . . ?
C36 C40 C38 76.5(13) . . ?
N39 C40 C38 35.6(12) . . ?
C37 C40 C38 38.7(8) . . ?
C36 C40 H40 124.0 . . ?
N39 C40 H40 124.0 . . ?
C37 C40 H40 160.2 . . ?
C38 C40 H40 159.3 . . ?
C45 C41 N42 114.3(14) . . ?
C45 C41 C43 74.9(11) . . ?
N42 C41 C43 39.4(9) . . ?
C45 C41 H41 122.9 . . ?
N42 C41 H41 122.9 . . ?
C43 C41 H41 162.2 . . ?
C44 C43 N42 112.2(14) . . ?
C44 C43 C41 72.7(10) . . ?
N42 C43 C41 39.4(8) . . ?
C44 C43 H43 123.9 . . ?
N42 C43 H43 123.9 . . ?
C41 C43 H43 163.4 . . ?
C43 C44 C45 107.2(14) . . ?
C43 C44 H44 126.4 . . ?
C45 C44 H44 126.4 . . ?
C41 C45 C44 105.2(16) . . ?
C41 C45 H45 127.4 . . ?
C44 C45 H45 127.4 . . ?
C48 C47 N46 114.0(12) . . ?
C48 C47 H47 123.0 . . ?
N46 C47 H47 123.0 . . ?
C47 C48 C49 103.8(14) . . ?
C47 C48 H48 128.1 . . ?
C49 C48 H48 128.1 . . ?
C48 C49 C50 108.5(13) . . ?
C48 C49 H49 125.7 . . ?
C50 C49 H49 125.7 . . ?
N46 C50 C49 110.6(14) . . ?
N46 C50 H50 124.7 . . ?
C49 C50 H50 124.7 . . ?
C53 C52 N51 111.5(12) . . ?
C53 C52 H52 124.2 . . ?
N51 C52 H52 124.2 . . ?
C54 C53 C52 108.3(14) . . ?
C54 C53 H53 125.9 . . ?
C52 C53 H53 125.9 . . ?
C53 C54 C55 106.9(12) . . ?
C53 C54 H54 126.6 . . ?
C55 C54 H54 126.6 . . ?
N51 C55 C54 111.6(15) . . ?
N51 C55 H55 124.2 . . ?
C54 C55 H55 124.2 . . ?
N7 C6 N10 111.0(16) . . ?
N7 C6 H6' 124.5 . . ?
N10 C6 H6' 124.5 . . ?
C9 N8 N7 105.2(17) . . ?
C9 N8 H8' 127.4 . . ?
N7 N8 H8' 127.4 . . ?
N8 C9 N10 113.8(17) . . ?
N8 C9 H9' 123.1 . . ?
N10 C9 H9' 123.1 . . ?
C9 N10 C6 100.7(15) . . ?
C9 N10 H10' 129.7 . . ?
C6 N10 H10' 129.7 . . ?
N12 C11 N15 109.3(13) . . ?
N12 C11 H11' 125.3 . . ?
N15 C11 H11' 125.3 . . ?
C11 N12 N13 108.4(14) . . ?
C11 N12 H12' 125.8 . . ?
N13 N12 H12' 125.8 . . ?
N15 C14 N13 106.7(13) . . ?
N15 C14 H14' 126.6 . . ?
N13 C14 H14' 126.6 . . ?
C14 N15 C11 108.3(14) . . ?
C14 N15 H15' 125.8 . . ?
C11 N15 H15' 125.8 . . ?
N2 N1 N5 112.2(19) . . ?
N3 N2 N1 103.1(16) . . ?
N4 N3 N2 112.2(17) . . ?
N3 N4 N5 110.8(16) . . ?
N20 N16 N17 107(2) . . ?
N18 N17 N16 109.2(17) . . ?
N17 N18 N19 103.0(17) . . ?
N20 N19 N18 110.4(19) . . ?
N22 N21 N25 102.0(19) . . ?
N21 N22 N23 116(2) . . ?
N23 N24 N25 109.8(19) . . ?
N21 N25 N24 109.1(19) . . ?
N28 N27 N26 109.4(13) . . ?
N29 N28 N27 108.9(14) . . ?
N28 N29 N30 105.2(12) . . ?
N26 N30 N29 111.4(13) . . ?
N31 N32 N33 112.6(15) . . ?
N34 N33 N32 106.4(15) . . ?
N33 N34 N35 107.7(19) . . ?
N31 N35 N34 111.2(16) . . ?
N40 N36 N37 104.1(17) . . ?
N36 N37 N38 109.1(16) . . ?
N39 N38 N37 105.7(17) . . ?
N36 N40 N39 112(2) . . ?
N45 N41 N42 114.3(14) . . ?
N44 N43 N42 112.2(14) . . ?
N43 N44 N45 107.2(14) . . ?
N41 N45 N44 105.2(16) . . ?
N48 N47 N46 114.0(12) . . ?
N47 N48 N49 103.8(14) . . ?
N48 N49 N50 108.5(13) . . ?
N46 N50 N49 110.6(14) . . ?
N53 N52 N51 111.5(12) . . ?
N54 N53 N52 108.3(14) . . ?
N53 N54 N55 106.9(12) . . ?
N51 N55 N54 111.6(15) . . ?
Sn2 I5 Sn1 170.59(4) . . ?
Sn6 I13 Sn3 171.49(4) . . ?
Sn5 I19 Sn5 180.0 . 2_666 ?
I4 Sn1 I1 91.54(4) . . ?
I4 Sn1 I3 95.77(4) . . ?
I1 Sn1 I3 89.53(3) . . ?
I4 Sn1 I5 90.99(4) . . ?
I1 Sn1 I5 92.29(3) . . ?
I3 Sn1 I5 172.95(4) . . ?
I7 Sn2 I11 91.81(4) . . ?
I7 Sn2 I10 90.84(4) . . ?
I11 Sn2 I10 90.08(3) . . ?
I7 Sn2 I5 88.03(3) . . ?
I11 Sn2 I5 92.74(3) . . ?
I10 Sn2 I5 177.00(4) . . ?
I14 Sn3 I15 92.69(4) . . ?
I14 Sn3 I12 92.66(4) . . ?
I15 Sn3 I12 89.26(4) . . ?
I14 Sn3 I13 92.04(3) . . ?
I15 Sn3 I13 96.18(4) . . ?
I12 Sn3 I13 172.64(4) . . ?
I24 Sn6 I22 95.10(4) . . ?
I24 Sn6 I2 92.64(3) . . ?
I22 Sn6 I2 91.75(3) . . ?
I24 Sn6 I13 87.77(3) . . ?
I22 Sn6 I13 90.35(3) . . ?
I2 Sn6 I13 177.82(4) . . ?
I20 Sn5 I21 91.80(3) . . ?
I20 Sn5 I8 90.06(4) . . ?
I21 Sn5 I8 90.64(3) . . ?
I20 Sn5 I19 92.77(3) . . ?
I21 Sn5 I19 175.30(4) . . ?
I8 Sn5 I19 90.48(3) . . ?
I20 Sn5 I17 88.00(3) . . ?
I21 Sn5 I17 91.20(3) . . ?
I8 Sn5 I17 177.36(4) . . ?
I19 Sn5 I17 87.84(3) . . ?
I18 Sn4 I16 91.18(4) . . ?
I18 Sn4 I6 88.05(4) . . ?
I16 Sn4 I6 97.37(4) . . ?
I18 Sn4 I9 92.91(4) . . ?
I16 Sn4 I9 88.12(3) . . ?
I6 Sn4 I9 174.41(4) . . ?
O1 P1 O2 112.7(13) . . ?
O1 P1 H1A 114(8) . . ?
O2 P1 H1A 103(8) . . ?
O1 P1 H1B 81(7) . . ?
O2 P1 H1B 124(8) . . ?
H1A P1 H1B 121(10) . . ?
P1 O2 H2A 109.5 . . ?
C4 N5 C1 101.4(16) . . ?
N4 N5 N1 101.4(16) . . ?
C6 N7 N8 109.2(19) . . ?
N6 N7 C8 109.2(19) . . ?
N12 N13 C14 107.2(13) . . ?
C12 N13 N14 107.2(13) . . ?
C19 N20 C16 109(2) . . ?
N19 N20 N16 109(2) . . ?
C24 N23 C22 103(2) . . ?
N24 N23 N22 103(2) . . ?
C30 N26 C27 105.0(11) . . ?
N30 N26 N27 105.0(11) . . ?
C35 N31 C32 102.0(13) . . ?
N35 N31 N32 102.0(13) . . ?
N38 N39 N40 106.6(18) . . ?
C38 N39 C40 106.6(18) . . ?
C43 N42 C41 101.2(13) . . ?
N43 N42 N41 101.2(13) . . ?
C50 N46 C47 103.0(12) . . ?
N50 N46 N47 103.0(12) . . ?
C55 N51 C52 101.7(12) . . ?
N55 N51 N52 101.7(12) . . ?

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
N7 C8 N9 C10 2(2) . . . . ?
C8 N9 C10 N6 -1(2) . . . . ?
N7 N6 C10 N9 -1(2) . . . . ?
C15 N11 C12 N13 -1.3(19) . . . . ?
N13 N14 C15 N11 1.2(19) . . . . ?
C12 N11 C15 N14 0(2) . . . . ?
N5 C1 C2 C3 3(3) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C2 C3 C4 N5 5(3) . . . . ?
C1 C3 C4 N5 1.8(18) . . . . ?
N20 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C19 6(2) . . . . ?
C17 C18 C19 N20 -10(3) . . . . ?
C25 C21 C22 N23 -6(3) . . . . ?
C25 C21 C22 C24 -1.7(18) . . . . ?
C22 C21 C25 C24 3(3) . . . . ?
N23 C24 C25 C21 1(3) . . . . ?
C22 C24 C25 C21 -1.8(19) . . . . ?
N23 C24 C25 C22 2.7(19) . . . . ?
N26 C27 C28 C29 1.6(17) . . . . ?
C27 C28 C29 C30 -0.4(17) . . . . ?
C28 C29 C30 N26 -1.0(17) . . . . ?
N31 C32 C33 C34 -2(3) . . . . ?
C35 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 N31 -2(4) . . . . ?
C32 C34 C35 N31 0(2) . . . . ?
C33 C34 C35 C32 -2(2) . . . . ?
C40 C36 C37 C38 -16(3) . . . . ?
C36 C37 C38 N39 14(4) . . . . ?
C40 C37 C38 N39 3(3) . . . . ?
C36 C37 C38 C40 10(2) . . . . ?
C37 C36 C40 N39 13(4) . . . . ?
C37 C36 C40 C38 10(2) . . . . ?
N42 C43 C44 C45 -1(2) . . . . ?
C41 C43 C44 C45 -1.1(15) . . . . ?
N42 C41 C45 C44 -2(2) . . . . ?
C43 C41 C45 C44 -1.1(15) . . . . ?
C43 C44 C45 C41 2(2) . . . . ?
N46 C47 C48 C49 -1.2(18) . . . . ?
C47 C48 C49 C50 0.7(17) . . . . ?
C48 C49 C50 N46 0.0(19) . . . . ?
N51 C52 C53 C54 -0.3(17) . . . . ?
C52 C53 C54 C55 -0.5(16) . . . . ?
C53 C54 C55 N51 1.2(17) . . . . ?
N7 N8 C9 N10 2(2) . . . . ?
N8 C9 N10 C6 -1(2) . . . . ?
N7 C6 N10 C9 -1(2) . . . . ?
N15 C11 N12 N13 -1.3(19) . . . . ?
N13 C14 N15 C11 1.2(19) . . . . ?
N12 C11 N15 C14 0(2) . . . . ?
N5 N1 N2 N3 3(3) . . . . ?
N1 N2 N3 N4 -4(3) . . . . ?
N2 N3 N4 N5 5(3) . . . . ?
N20 N16 N17 N18 -1(3) . . . . ?
N16 N17 N18 N19 6(2) . . . . ?
N17 N18 N19 N20 -10(3) . . . . ?
N25 N21 N22 N23 -6(3) . . . . ?
N22 N21 N25 N24 3(3) . . . . ?
N23 N24 N25 N21 1(3) . . . . ?
N26 N27 N28 N29 1.6(17) . . . . ?
N27 N28 N29 N30 -0.4(17) . . . . ?
N28 N29 N30 N26 -1.0(17) . . . . ?
N31 N32 N33 N34 -2(3) . . . . ?
N32 N33 N34 N35 2(3) . . . . ?
N33 N34 N35 N31 -2(4) . . . . ?
N40 N36 N37 N38 -16(3) . . . . ?
N36 N37 N38 N39 14(4) . . . . ?
N37 N36 N40 N39 13(4) . . . . ?
N42 N43 N44 N45 -1(2) . . . . ?
N42 N41 N45 N44 -2(2) . . . . ?
N43 N44 N45 N41 2(2) . . . . ?
N46 N47 N48 N49 -1.2(18) . . . . ?
N47 N48 N49 N50 0.7(17) . . . . ?
N48 N49 N50 N46 0.0(19) . . . . ?
N51 N52 N53 N54 -0.3(17) . . . . ?
N52 N53 N54 N55 -0.5(16) . . . . ?
N53 N54 N55 N51 1.2(17) . . . . ?
N3 N4 N5 N1 -3(3) . . . . ?
C3 C4 N5 C1 -3(3) . . . . ?
C2 C1 N5 C4 0(3) . . . . ?
C3 C1 N5 C4 1.6(16) . . . . ?
N2 N1 N5 N4 0(3) . . . . ?
N10 C6 N7 N8 3(2) . . . . ?
C10 N6 N7 C8 3(2) . . . . ?
C9 N8 N7 C6 -3(2) . . . . ?
N9 C8 N7 N6 -3(2) . . . . ?
C11 N12 N13 C14 2.0(18) . . . . ?
N11 C12 N13 N14 2.0(18) . . . . ?
N15 C14 N13 N12 -2.0(18) . . . . ?
C15 N14 N13 C12 -2.0(18) . . . . ?
N18 N19 N20 N16 10(3) . . . . ?
C18 C19 N20 C16 10(3) . . . . ?
C17 C16 N20 C19 -6(3) . . . . ?
N17 N16 N20 N19 -6(3) . . . . ?
N25 N24 N23 N22 -4(3) . . . . ?
C25 C24 N23 C22 -4(3) . . . . ?
C21 C22 N23 C24 6(3) . . . . ?
C25 C22 N23 C24 2.6(18) . . . . ?
N21 N22 N23 N24 6(3) . . . . ?
N29 N30 N26 N27 2.0(16) . . . . ?
C29 C30 N26 C27 2.0(16) . . . . ?
C28 C27 N26 C30 -2.2(16) . . . . ?
N28 N27 N26 N30 -2.2(16) . . . . ?
N34 N35 N31 N32 1(3) . . . . ?
C34 C35 N31 C32 1(3) . . . . ?
C33 C32 N31 C35 1(3) . . . . ?
C34 C32 N31 C35 -0.4(19) . . . . ?
N33 N32 N31 N35 1(3) . . . . ?
N37 N38 N39 N40 -5(4) . . . . ?
C37 C38 N39 C40 -5(4) . . . . ?
N36 N40 N39 N38 -5(5) . . . . ?
C36 C40 N39 C38 -5(5) . . . . ?
C37 C40 N39 C38 4(3) . . . . ?
N44 N43 N42 N41 0(2) . . . . ?
C44 C43 N42 C41 0(2) . . . . ?
C45 C41 N42 C43 1(2) . . . . ?
N45 N41 N42 N43 1(2) . . . . ?
N49 N50 N46 N47 -0.7(17) . . . . ?
C49 C50 N46 C47 -0.7(17) . . . . ?
C48 C47 N46 C50 1.2(17) . . . . ?
N48 N47 N46 N50 1.2(17) . . . . ?
N54 N55 N51 N52 -1.3(16) . . . . ?
C54 C55 N51 C52 -1.3(16) . . . . ?
C53 C52 N51 C55 0.9(16) . . . . ?
N53 N52 N51 N55 0.9(16) . . . . ?

_refine_diff_density_max         3.850
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.308


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_3TzHSn2I7
_database_code_depnum_ccdc_archive 'CCDC 2026399'
loop_
_audit_author_name
_audit_author_address
'Jason A. McNulty'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DENSD01_xTzH.Sn2I7          
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: Diffuse template moieties not located.
;
_vrf_PLAT043_xTzH.Sn2I7          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     210.25 Check 
RESPONSE: Diffuse template moieties not located.
;
_vrf_PLAT046_xTzH.Sn2I7          
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      3.325 Check 
RESPONSE: Diffuse template moieties not located.
;
_vrf_PLAT084_xTzH.Sn2I7          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE:Diffuse template moieties not located. 
;
_vrf_PLAT602_xTzH.Sn2I7          
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Diffuse template moieties not located.
;
_vrf_PLAT971_xTzH.Sn2I7          
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From I5              9.35 eA-3  
RESPONSE: Diffuse template moieties not located.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N9 H12 Sn2  I7'
_chemical_formula_sum            'C6 N9 H12 I7 Sn2'
_chemical_formula_weight         1335.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.403(4)
_cell_length_b                   14.2301(10)
_cell_length_c                   14.680(11)
_cell_angle_alpha                91.42(3)
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                90.10(3)
_cell_volume                     1334.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    2579
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    9.940
_shelx_estimated_absorpt_T_min   1.000
_shelx_estimated_absorpt_T_max   0.454
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   SADABS-2008/1
_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            36319
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.390
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4844
_reflns_number_gt                3278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4844
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1758
_refine_ls_wR_factor_ref         0.4900
_refine_ls_wR_factor_gt          0.4679
_refine_ls_goodness_of_fit_ref   1.837
_refine_ls_restrained_S_all      1.837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.9732(5) 0.09877(19) 0.71023(18) 0.0902(10) Uani 1 1 d . . . . .
I2 I 0.4938(3) 0.2015(2) 0.8915(2) 0.0942(11) Uani 1 1 d . . . . .
I3 I 0.9907(4) 0.39032(15) 0.79310(16) 0.0698(9) Uani 1 1 d . . . . .
I4 I 0.5077(3) 0.59856(18) 0.69947(15) 0.0691(9) Uani 1 1 d . . . . .
I5 I 0.9993(5) 0.79327(17) 0.6152(2) 0.0871(10) Uani 1 1 d . . . . .
I6 I 1.0247(4) 0.68967(16) 0.89794(16) 0.0691(8) Uani 1 1 d . . . . .
I7 I 1.000000 0.500000 0.500000 0.0702(10) Uani 1 2 d S . P . .
I8 I 1.000000 0.000000 1.000000 0.0655(10) Uani 1 2 d S . P . .
Sn1 Sn 0.9850(3) 0.19822(13) 0.88750(14) 0.0477(7) Uani 1 1 d . . . . .
Sn2 Sn 1.0084(3) 0.60705(13) 0.70091(13) 0.0467(7) Uani 1 1 d . . . . .


_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
I1 Sn1 2.928(4) . ?
I2 Sn1 3.150(3) . ?
I3 Sn1 3.096(3) . ?
I4 Sn2 3.200(3) 1_455 ?
I4 Sn2 3.207(3) . ?
I5 Sn2 2.961(3) . ?
I6 Sn2 3.091(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn2 I4 Sn2 175.63(10) 1_455 . ?
I1 Sn1 I3 90.87(10) . . ?
I1 Sn1 I2 93.04(10) . . ?
I3 Sn1 I2 91.92(8) . . ?
I5 Sn2 I6 94.17(10) . . ?
I5 Sn2 I4 91.51(9) . 1_655 ?
I6 Sn2 I4 92.54(8) . 1_655 ?
I5 Sn2 I4 92.07(9) . . ?
I6 Sn2 I4 89.70(8) . . ?
I4 Sn2 I4 175.63(10) 1_655 . ?

_refine_diff_density_max         8.954
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.975


_chemical_properties_physical    Air-sensitive
