# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_SnNC2Pccrypt222k
_database_code_depnum_ccdc_archive 'CCDC 1894953'
loop_
_audit_author_name
_audit_author_address
'Alexey V. Kuzmin'
;Institute of Solid State Physics RAS,  Chernogolovka, Moscow region, 142432 Russia
Russia
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C34 H16 N10 Sn, 2(C18 H36 K N2 O6), C6 H4 Cl2'
_chemical_formula_sum            'C76 H92 Cl2 K2 N14 O12 Sn'
_chemical_formula_weight         1661.42
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'
K K 0.2009 0.2494 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7619(3)
_cell_length_b                   13.3263(3)
_cell_length_c                   14.0032(3)
_cell_angle_alpha                63.247(2)
_cell_angle_beta                 74.649(2)
_cell_angle_gamma                67.758(2)
_cell_volume                     1955.49(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23224
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      31.1560
_cell_measurement_theta_min      2.0790
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0705
0 0 -1 0.0705
1 1 1 0.1559
0 5 -1 0.0964
-1 -5 -5 0.0768
-1 0 0 0.1213
1 0 0 0.1213

_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38361
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.244
_diffrn_reflns_theta_min         1.639
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  23.00   1.00   40.00    --   15.86 -37.00 -30.00   83
  2  ω    -25.00  58.00   1.00   40.00    --   15.86 -99.00  90.00   83
  3  ω      1.00  78.00   1.00   40.00    --   15.86-132.00 -22.00   77
  4  ω    -89.00  11.00   1.00   40.00    --  -16.01 -77.00-150.00  100
  5  ω    -92.00   9.00   1.00   40.00    --  -16.01 -37.00 -90.00  101
  6  ω    -90.00  11.00   1.00   40.00    --  -16.01 -57.00  60.00  101
  7  ω    -40.00  60.00   1.00   40.00    --  -16.01  37.00-150.00  100
  8  ω    -93.00 -80.00   1.00   40.00    --  -16.01 154.00 114.24   13
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_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                10311
_reflns_number_total             11418
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.032
_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)+(0.0327P)²+0.6617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0703
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R)
2.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C110(H110), C111(H111),
 C112(H112), C113(H113)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sn11 Sn 0.000000 0.500000 0.500000 0.01852(4) Uani 1 2 d S T P . .
N101 N 0.11435(9) 0.59472(10) 0.44123(9) 0.0223(2) Uani 1 1 d . . . . .
N102 N 0.25018(9) 0.46644(10) 0.57479(9) 0.0232(2) Uani 1 1 d . . . . .
N103 N 0.09674(9) 0.37738(10) 0.62336(9) 0.0214(2) Uani 1 1 d . . . . .
N104 N -0.01898(9) 0.24125(10) 0.71272(9) 0.0221(2) Uani 1 1 d . . . . .
C101 C 0.20067(11) 0.73648(12) 0.33789(11) 0.0226(3) Uani 1 1 d . . . . .
C102 C 0.23400(12) 0.83434(13) 0.26132(12) 0.0276(3) Uani 1 1 d . . . . .
H102 H 0.190566 0.889992 0.205479 0.033 Uiso 1 1 calc R . . . .
C103 C 0.33370(13) 0.84615(14) 0.27093(13) 0.0327(3) Uani 1 1 d . . . . .
H103 H 0.357314 0.910715 0.220750 0.039 Uiso 1 1 calc R . . . .
C104 C 0.39965(12) 0.76237(14) 0.35507(13) 0.0317(3) Uani 1 1 d . . . . .
H104 H 0.465397 0.773363 0.360181 0.038 Uiso 1 1 calc R . . . .
C105 C 0.36898(12) 0.66385(13) 0.43054(12) 0.0268(3) Uani 1 1 d . . . . .
H105 H 0.413761 0.607905 0.485277 0.032 Uiso 1 1 calc R . . . .
C106 C 0.26802(11) 0.65109(12) 0.42177(11) 0.0230(3) Uani 1 1 d . . . . .
C107 C 0.21243(11) 0.56111(12) 0.48702(11) 0.0219(2) Uani 1 1 d . . . . .
C108 C 0.19727(11) 0.38365(12) 0.63763(10) 0.0212(2) Uani 1 1 d . . . . .
C109 C 0.23738(11) 0.28228(12) 0.73258(11) 0.0221(2) Uani 1 1 d . . . . .
C110 C 0.33098(11) 0.24540(12) 0.78756(12) 0.0251(3) Uani 1 1 d . . . . .
H110 H 0.380450 0.290338 0.764251 0.030 Uiso 1 1 calc R . . . .
C111 C 0.34808(12) 0.14049(13) 0.87737(12) 0.0283(3) Uani 1 1 d . . . . .
H111 H 0.409356 0.115374 0.915154 0.034 Uiso 1 1 calc R . . . .
C112 C 0.27446(12) 0.07096(13) 0.91270(12) 0.0284(3) Uani 1 1 d . . . . .
H112 H 0.288810 -0.000072 0.972324 0.034 Uiso 1 1 calc R . . . .
C113 C 0.18103(12) 0.10717(12) 0.85967(11) 0.0258(3) Uani 1 1 d . . . . .
H113 H 0.132621 0.061093 0.883088 0.031 Uiso 1 1 calc R . . . .
C114 C 0.16081(11) 0.21412(12) 0.77042(11) 0.0215(2) Uani 1 1 d . . . . .
C115 C 0.07145(11) 0.27646(12) 0.70084(10) 0.0209(2) Uani 1 1 d . . . . .
C116 C -0.10276(11) 0.30027(12) 0.64875(10) 0.0220(2) Uani 1 1 d . . . . .
C117 C -0.15535(14) 0.66361(15) 0.64834(13) 0.0373(4) Uani 1 1 d . . . . .
N117 N -0.10581(10) 0.61029(11) 0.60367(10) 0.0294(3) Uani 1 1 d . . . . .
K21 K 0.68642(3) 0.18935(3) 0.22312(2) 0.02405(6) Uani 1 1 d . . . . .
O201 O 0.51182(9) 0.40596(9) 0.21404(8) 0.0288(2) Uani 1 1 d . . . . .
O202 O 0.71754(9) 0.33295(9) 0.30397(9) 0.0303(2) Uani 1 1 d . . . . .
O203 O 0.67824(9) 0.23203(9) 0.00636(8) 0.0295(2) Uani 1 1 d . . . . .
O204 O 0.88224(9) 0.19301(10) 0.07721(8) 0.0332(2) Uani 1 1 d . . . . .
O205 O 0.54153(8) 0.04444(8) 0.33965(8) 0.02473(19) Uani 1 1 d . . . . .
O206 O 0.76713(8) -0.02336(9) 0.39125(8) 0.0290(2) Uani 1 1 d . . . . .
N201 N 0.45703(10) 0.25152(10) 0.14643(9) 0.0259(2) Uani 1 1 d . . . . .
N202 N 0.91526(10) 0.12942(11) 0.29647(10) 0.0282(2) Uani 1 1 d . . . . .
C201 C 0.39003(13) 0.37272(13) 0.13601(12) 0.0302(3) Uani 1 1 d . . . . .
H20A H 0.310546 0.384269 0.134900 0.036 Uiso 1 1 calc R . . . .
H20B H 0.416056 0.427820 0.068216 0.036 Uiso 1 1 calc R . . . .
C202 C 0.40029(13) 0.39857(13) 0.22716(12) 0.0295(3) Uani 1 1 d . . . . .
H20C H 0.344035 0.472347 0.226161 0.035 Uiso 1 1 calc R . . . .
H20D H 0.386992 0.336342 0.295668 0.035 Uiso 1 1 calc R . . . .
C203 C 0.52323(14) 0.44518(13) 0.28899(12) 0.0316(3) Uani 1 1 d . . . . .
H20E H 0.507265 0.391256 0.361923 0.038 Uiso 1 1 calc R . . . .
H20F H 0.469315 0.522594 0.278972 0.038 Uiso 1 1 calc R . . . .
C204 C 0.64224(14) 0.45039(13) 0.27137(13) 0.0317(3) Uani 1 1 d . . . . .
H20G H 0.662214 0.494951 0.195926 0.038 Uiso 1 1 calc R . . . .
H20H H 0.648172 0.489140 0.313200 0.038 Uiso 1 1 calc R . . . .
C205 C 0.83221(13) 0.33020(14) 0.29687(13) 0.0337(3) Uani 1 1 d . . . . .
H20I H 0.834302 0.378549 0.330975 0.040 Uiso 1 1 calc R . . . .
H20J H 0.863092 0.361299 0.221955 0.040 Uiso 1 1 calc R . . . .
C206 C 0.90216(13) 0.20478(15) 0.35230(13) 0.0337(3) Uani 1 1 d . . . . .
H20K H 0.977027 0.203825 0.357036 0.040 Uiso 1 1 calc R . . . .
H20L H 0.866232 0.172519 0.425066 0.040 Uiso 1 1 calc R . . . .
C207 C 0.48140(14) 0.24055(14) 0.04230(12) 0.0315(3) Uani 1 1 d . . . . .
H20M H 0.411439 0.277387 0.008791 0.038 Uiso 1 1 calc R . . . .
H20N H 0.506084 0.157600 0.055146 0.038 Uiso 1 1 calc R . . . .
C208 C 0.57100(14) 0.29512(14) -0.03497(12) 0.0325(3) Uani 1 1 d . . . . .
H20O H 0.576141 0.292897 -0.104393 0.039 Uiso 1 1 calc R . . . .
H20P H 0.550124 0.376857 -0.044838 0.039 Uiso 1 1 calc R . . . .
C209 C 0.76517(13) 0.28246(13) -0.06271(11) 0.0308(3) Uani 1 1 d . . . . .
H20Q H 0.752276 0.358030 -0.060605 0.037 Uiso 1 1 calc R . . . .
H20R H 0.763383 0.295193 -0.136211 0.037 Uiso 1 1 calc R . . . .
C210 C 0.87865(14) 0.20119(14) -0.02669(11) 0.0321(3) Uani 1 1 d . . . . .
H21A H 0.889604 0.123883 -0.023974 0.038 Uiso 1 1 calc R . . . .
H21B H 0.938921 0.231322 -0.076945 0.038 Uiso 1 1 calc R . . . .
C211 C 0.98892(13) 0.11880(15) 0.11740(13) 0.0334(3) Uani 1 1 d . . . . .
H21C H 1.050634 0.130004 0.059567 0.040 Uiso 1 1 calc R . . . .
H21D H 0.991179 0.036792 0.147458 0.040 Uiso 1 1 calc R . . . .
C212 C 1.00194(13) 0.15077(15) 0.20319(13) 0.0329(3) Uani 1 1 d . . . . .
H21E H 1.076775 0.105224 0.227193 0.039 Uiso 1 1 calc R . . . .
H21F H 0.997491 0.233450 0.172217 0.039 Uiso 1 1 calc R . . . .
C213 C 0.39378(12) 0.16975(13) 0.22529(12) 0.0287(3) Uani 1 1 d . . . . .
H21G H 0.338975 0.168578 0.189538 0.034 Uiso 1 1 calc R . . . .
H21H H 0.351656 0.198863 0.281012 0.034 Uiso 1 1 calc R . . . .
C214 C 0.46904(13) 0.04586(13) 0.27707(12) 0.0280(3) Uani 1 1 d . . . . .
H21I H 0.422500 -0.005386 0.322726 0.034 Uiso 1 1 calc R . . . .
H21J H 0.514668 0.017050 0.221994 0.034 Uiso 1 1 calc R . . . .
C215 C 0.60361(12) -0.07348(12) 0.40082(13) 0.0305(3) Uani 1 1 d . . . . .
H21K H 0.647971 -0.113095 0.352901 0.037 Uiso 1 1 calc R . . . .
H21L H 0.550985 -0.116372 0.449664 0.037 Uiso 1 1 calc R . . . .
C216 C 0.68092(12) -0.07226(14) 0.46333(12) 0.0334(3) Uani 1 1 d . . . . .
H21M H 0.637689 -0.025660 0.505685 0.040 Uiso 1 1 calc R . . . .
H21N H 0.715449 -0.151938 0.512164 0.040 Uiso 1 1 calc R . . . .
C217 C 0.85154(14) -0.03468(15) 0.44773(13) 0.0366(3) Uani 1 1 d . . . . .
H21O H 0.879813 -0.116024 0.496656 0.044 Uiso 1 1 calc R . . . .
H21P H 0.818606 0.013662 0.489645 0.044 Uiso 1 1 calc R . . . .
C218 C 0.94775(13) 0.00409(14) 0.36781(13) 0.0335(3) Uani 1 1 d . . . . .
H21Q H 1.008749 -0.011980 0.406655 0.040 Uiso 1 1 calc R . . . .
H21R H 0.977115 -0.042394 0.324187 0.040 Uiso 1 1 calc R . . . .


_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
Sn11 N101 2.0551(10) 2_566 ?
Sn11 N101 2.0551(10) . ?
Sn11 N103 2.0589(11) 2_566 ?
Sn11 N103 2.0589(11) . ?
Sn11 N117 2.3392(13) 2_566 ?
Sn11 N117 2.3392(13) . ?
N101 C107 1.3857(16) . ?
N101 C116 1.3865(17) 2_566 ?
N102 C107 1.3386(18) . ?
N102 C108 1.3501(17) . ?
N103 C108 1.3874(16) . ?
N103 C115 1.3854(16) . ?
N104 C115 1.3482(16) . ?
N104 C116 1.3417(17) . ?
C101 C102 1.3967(19) . ?
C101 C106 1.416(2) . ?
C101 C116 1.4469(17) 2_566 ?
C102 H102 0.9300 . ?
C102 C103 1.3867(19) . ?
C103 H103 0.9300 . ?
C103 C104 1.404(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.384(2) . ?
C105 H105 0.9300 . ?
C105 C106 1.4045(17) . ?
C106 C107 1.4459(18) . ?
C108 C109 1.4404(19) . ?
C109 C110 1.4010(18) . ?
C109 C114 1.4232(18) . ?
C110 H110 0.9300 . ?
C110 C111 1.384(2) . ?
C111 H111 0.9300 . ?
C111 C112 1.409(2) . ?
C112 H112 0.9300 . ?
C112 C113 1.384(2) . ?
C113 H113 0.9300 . ?
C113 C114 1.3959(19) . ?
C114 C115 1.4431(18) . ?
C117 N117 1.0707(19) . ?
K21 O201 2.8747(10) . ?
K21 O202 2.8046(10) . ?
K21 O203 2.8488(10) . ?
K21 O204 2.7787(11) . ?
K21 O205 2.8426(10) . ?
K21 O206 2.7758(10) . ?
K21 N201 3.0720(12) . ?
K21 N202 3.0505(12) . ?
O201 C202 1.4214(18) . ?
O201 C203 1.4242(16) . ?
O202 C204 1.4254(18) . ?
O202 C205 1.4277(18) . ?
O203 C208 1.4230(18) . ?
O203 C209 1.4245(18) . ?
O204 C210 1.4211(17) . ?
O204 C211 1.4260(18) . ?
O205 C214 1.4230(17) . ?
O205 C215 1.4268(17) . ?
O206 C216 1.4200(17) . ?
O206 C217 1.4245(18) . ?
N201 C201 1.4729(18) . ?
N201 C207 1.4702(18) . ?
N201 C213 1.4728(19) . ?
N202 C206 1.4691(18) . ?
N202 C212 1.4661(19) . ?
N202 C218 1.467(2) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.5111(19) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C203 C204 1.496(2) . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C205 C206 1.504(2) . ?
C206 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C207 H20M 0.9700 . ?
C207 H20N 0.9700 . ?
C207 C208 1.508(2) . ?
C208 H20O 0.9700 . ?
C208 H20P 0.9700 . ?
C209 H20Q 0.9700 . ?
C209 H20R 0.9700 . ?
C209 C210 1.494(2) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C211 C212 1.507(2) . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C213 H21G 0.9700 . ?
C213 H21H 0.9700 . ?
C213 C214 1.505(2) . ?
C214 H21I 0.9700 . ?
C214 H21J 0.9700 . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C215 C216 1.491(2) . ?
C216 H21M 0.9700 . ?
C216 H21N 0.9700 . ?
C217 H21O 0.9700 . ?
C217 H21P 0.9700 . ?
C217 C218 1.503(2) . ?
C218 H21Q 0.9700 . ?
C218 H21R 0.9700 . ?

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
N101 Sn11 N101 180.0 2_566 . ?
N101 Sn11 N103 90.14(4) . . ?
N101 Sn11 N103 89.86(4) . 2_566 ?
N101 Sn11 N103 89.86(4) 2_566 . ?
N101 Sn11 N103 90.14(4) 2_566 2_566 ?
N101 Sn11 N117 89.91(4) . 2_566 ?
N101 Sn11 N117 90.09(4) . . ?
N101 Sn11 N117 89.91(4) 2_566 . ?
N101 Sn11 N117 90.09(4) 2_566 2_566 ?
N103 Sn11 N103 180.00(7) . 2_566 ?
N103 Sn11 N117 88.73(4) 2_566 . ?
N103 Sn11 N117 91.27(4) . . ?
N103 Sn11 N117 91.27(4) 2_566 2_566 ?
N103 Sn11 N117 88.73(4) . 2_566 ?
N117 Sn11 N117 180.0 2_566 . ?
C107 N101 Sn11 123.93(9) . . ?
C107 N101 C116 111.89(11) . 2_566 ?
C116 N101 Sn11 124.18(8) 2_566 . ?
C107 N102 C108 125.59(11) . . ?
C108 N103 Sn11 124.26(9) . . ?
C115 N103 Sn11 124.31(8) . . ?
C115 N103 C108 111.41(11) . . ?
C116 N104 C115 124.97(12) . . ?
C102 C101 C106 120.71(12) . . ?
C102 C101 C116 131.71(13) . 2_566 ?
C106 C101 C116 107.58(11) . 2_566 ?
C101 C102 H102 120.9 . . ?
C103 C102 C101 118.11(14) . . ?
C103 C102 H102 120.9 . . ?
C102 C103 H103 119.4 . . ?
C102 C103 C104 121.20(14) . . ?
C104 C103 H103 119.4 . . ?
C103 C104 H104 119.3 . . ?
C105 C104 C103 121.47(13) . . ?
C105 C104 H104 119.3 . . ?
C104 C105 H105 121.1 . . ?
C104 C105 C106 117.83(14) . . ?
C106 C105 H105 121.1 . . ?
C101 C106 C107 107.89(11) . . ?
C105 C106 C101 120.67(13) . . ?
C105 C106 C107 131.44(13) . . ?
N101 C107 C106 106.26(12) . . ?
N102 C107 N101 128.47(12) . . ?
N102 C107 C106 125.27(12) . . ?
N102 C108 N103 127.60(12) . . ?
N102 C108 C109 125.61(12) . . ?
N103 C108 C109 106.78(11) . . ?
C110 C109 C108 132.20(13) . . ?
C110 C109 C114 120.28(13) . . ?
C114 C109 C108 107.52(11) . . ?
C109 C110 H110 120.8 . . ?
C111 C110 C109 118.42(13) . . ?
C111 C110 H110 120.8 . . ?
C110 C111 H111 119.4 . . ?
C110 C111 C112 121.29(13) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 H112 119.6 . . ?
C113 C112 C111 120.77(14) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 120.6 . . ?
C112 C113 C114 118.78(13) . . ?
C114 C113 H113 120.6 . . ?
C109 C114 C115 107.48(12) . . ?
C113 C114 C109 120.39(12) . . ?
C113 C114 C115 132.13(12) . . ?
N103 C115 C114 106.74(11) . . ?
N104 C115 N103 128.13(12) . . ?
N104 C115 C114 125.12(12) . . ?
N101 C116 C101 106.38(11) 2_566 2_566 ?
N104 C116 N101 128.52(11) . 2_566 ?
N104 C116 C101 125.10(12) . 2_566 ?
C117 N117 Sn11 177.79(14) . . ?
O201 K21 N201 59.79(3) . . ?
O201 K21 N202 120.14(3) . . ?
O202 K21 O201 60.29(3) . . ?
O202 K21 O203 129.25(3) . . ?
O202 K21 O205 121.57(3) . . ?
O202 K21 N201 119.80(3) . . ?
O202 K21 N202 60.21(3) . . ?
O203 K21 O201 93.61(3) . . ?
O203 K21 N201 60.21(3) . . ?
O203 K21 N202 119.18(3) . . ?
O204 K21 O201 120.17(3) . . ?
O204 K21 O202 94.50(3) . . ?
O204 K21 O203 59.96(3) . . ?
O204 K21 O205 139.64(3) . . ?
O204 K21 N201 119.97(3) . . ?
O204 K21 N202 59.39(3) . . ?
O205 K21 O201 95.07(3) . . ?
O205 K21 O203 101.99(3) . . ?
O205 K21 N201 59.56(3) . . ?
O205 K21 N202 121.09(3) . . ?
O206 K21 O201 133.20(3) . . ?
O206 K21 O202 96.56(3) . . ?
O206 K21 O203 128.75(3) . . ?
O206 K21 O204 100.29(3) . . ?
O206 K21 O205 61.16(3) . . ?
O206 K21 N201 120.26(3) . . ?
O206 K21 N202 60.35(3) . . ?
N202 K21 N201 179.30(4) . . ?
C202 O201 K21 112.68(8) . . ?
C202 O201 C203 111.58(11) . . ?
C203 O201 K21 111.17(8) . . ?
C204 O202 K21 115.23(8) . . ?
C204 O202 C205 111.69(11) . . ?
C205 O202 K21 116.34(8) . . ?
C208 O203 K21 117.45(8) . . ?
C208 O203 C209 111.69(11) . . ?
C209 O203 K21 109.94(8) . . ?
C210 O204 K21 118.69(9) . . ?
C210 O204 C211 112.38(11) . . ?
C211 O204 K21 117.86(9) . . ?
C214 O205 K21 115.04(8) . . ?
C214 O205 C215 110.88(11) . . ?
C215 O205 K21 111.89(8) . . ?
C216 O206 K21 114.39(8) . . ?
C216 O206 C217 111.30(11) . . ?
C217 O206 K21 118.76(9) . . ?
C201 N201 K21 108.84(8) . . ?
C207 N201 K21 107.56(8) . . ?
C207 N201 C201 111.24(11) . . ?
C207 N201 C213 110.00(11) . . ?
C213 N201 K21 109.91(8) . . ?
C213 N201 C201 109.28(12) . . ?
C206 N202 K21 108.42(8) . . ?
C212 N202 K21 110.06(8) . . ?
C212 N202 C206 109.57(12) . . ?
C212 N202 C218 109.46(12) . . ?
C218 N202 K21 107.60(8) . . ?
C218 N202 C206 111.70(12) . . ?
N201 C201 H20A 109.2 . . ?
N201 C201 H20B 109.2 . . ?
N201 C201 C202 112.12(11) . . ?
H20A C201 H20B 107.9 . . ?
C202 C201 H20A 109.2 . . ?
C202 C201 H20B 109.2 . . ?
O201 C202 C201 108.43(12) . . ?
O201 C202 H20C 110.0 . . ?
O201 C202 H20D 110.0 . . ?
C201 C202 H20C 110.0 . . ?
C201 C202 H20D 110.0 . . ?
H20C C202 H20D 108.4 . . ?
O201 C203 H20E 109.9 . . ?
O201 C203 H20F 109.9 . . ?
O201 C203 C204 108.90(12) . . ?
H20E C203 H20F 108.3 . . ?
C204 C203 H20E 109.9 . . ?
C204 C203 H20F 109.9 . . ?
O202 C204 C203 108.38(12) . . ?
O202 C204 H20G 110.0 . . ?
O202 C204 H20H 110.0 . . ?
C203 C204 H20G 110.0 . . ?
C203 C204 H20H 110.0 . . ?
H20G C204 H20H 108.4 . . ?
O202 C205 H20I 109.9 . . ?
O202 C205 H20J 109.9 . . ?
O202 C205 C206 108.79(12) . . ?
H20I C205 H20J 108.3 . . ?
C206 C205 H20I 109.9 . . ?
C206 C205 H20J 109.9 . . ?
N202 C206 C205 112.98(12) . . ?
N202 C206 H20K 109.0 . . ?
N202 C206 H20L 109.0 . . ?
C205 C206 H20K 109.0 . . ?
C205 C206 H20L 109.0 . . ?
H20K C206 H20L 107.8 . . ?
N201 C207 H20M 108.7 . . ?
N201 C207 H20N 108.7 . . ?
N201 C207 C208 114.32(12) . . ?
H20M C207 H20N 107.6 . . ?
C208 C207 H20M 108.7 . . ?
C208 C207 H20N 108.7 . . ?
O203 C208 C207 109.67(12) . . ?
O203 C208 H20O 109.7 . . ?
O203 C208 H20P 109.7 . . ?
C207 C208 H20O 109.7 . . ?
C207 C208 H20P 109.7 . . ?
H20O C208 H20P 108.2 . . ?
O203 C209 H20Q 109.8 . . ?
O203 C209 H20R 109.8 . . ?
O203 C209 C210 109.38(12) . . ?
H20Q C209 H20R 108.2 . . ?
C210 C209 H20Q 109.8 . . ?
C210 C209 H20R 109.8 . . ?
O204 C210 C209 108.38(12) . . ?
O204 C210 H21A 110.0 . . ?
O204 C210 H21B 110.0 . . ?
C209 C210 H21A 110.0 . . ?
C209 C210 H21B 110.0 . . ?
H21A C210 H21B 108.4 . . ?
O204 C211 H21C 110.1 . . ?
O204 C211 H21D 110.1 . . ?
O204 C211 C212 108.14(12) . . ?
H21C C211 H21D 108.4 . . ?
C212 C211 H21C 110.1 . . ?
C212 C211 H21D 110.1 . . ?
N202 C212 C211 113.19(12) . . ?
N202 C212 H21E 108.9 . . ?
N202 C212 H21F 108.9 . . ?
C211 C212 H21E 108.9 . . ?
C211 C212 H21F 108.9 . . ?
H21E C212 H21F 107.8 . . ?
N201 C213 H21G 108.9 . . ?
N201 C213 H21H 108.9 . . ?
N201 C213 C214 113.46(12) . . ?
H21G C213 H21H 107.7 . . ?
C214 C213 H21G 108.9 . . ?
C214 C213 H21H 108.9 . . ?
O205 C214 C213 109.45(11) . . ?
O205 C214 H21I 109.8 . . ?
O205 C214 H21J 109.8 . . ?
C213 C214 H21I 109.8 . . ?
C213 C214 H21J 109.8 . . ?
H21I C214 H21J 108.2 . . ?
O205 C215 H21K 109.7 . . ?
O205 C215 H21L 109.7 . . ?
O205 C215 C216 109.74(12) . . ?
H21K C215 H21L 108.2 . . ?
C216 C215 H21K 109.7 . . ?
C216 C215 H21L 109.7 . . ?
O206 C216 C215 109.41(12) . . ?
O206 C216 H21M 109.8 . . ?
O206 C216 H21N 109.8 . . ?
C215 C216 H21M 109.8 . . ?
C215 C216 H21N 109.8 . . ?
H21M C216 H21N 108.2 . . ?
O206 C217 H21O 109.9 . . ?
O206 C217 H21P 109.9 . . ?
O206 C217 C218 109.02(12) . . ?
H21O C217 H21P 108.3 . . ?
C218 C217 H21O 109.9 . . ?
C218 C217 H21P 109.9 . . ?
N202 C218 C217 113.84(13) . . ?
N202 C218 H21Q 108.8 . . ?
N202 C218 H21R 108.8 . . ?
C217 C218 H21Q 108.8 . . ?
C217 C218 H21R 108.8 . . ?
H21Q C218 H21R 107.7 . . ?

_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
;
####################################################################### 
# 
# 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_SnNCO2Pc2Crypt222K
_database_code_depnum_ccdc_archive 'CCDC 1894956'
loop_
_audit_author_name
_audit_author_address
'Alexey V. Kuzmin'
;Institute of Solid State Physics RAS,  Chernogolovka, Moscow region, 142432 Russia
Russia
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5332)
;
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         '2(C18 H36 K N2 O6), C34 H16 N10 O2 Sn'
_chemical_formula_sum            'C70 H88 K2 N14 O14 Sn'
_chemical_formula_weight         1546.43
_chemical_oxdiff_formula         'C70 H88 K2 N14 O14 Sn1 '
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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9251(7)
_cell_length_b                   13.2450(6)
_cell_length_c                   13.5088(7)
_cell_angle_alpha                99.141(4)
_cell_angle_beta                 110.940(5)
_cell_angle_gamma                114.613(5)
_cell_volume                     1830.15(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15788
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4750
_cell_measurement_theta_min      1.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19804
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.89 200.89   1.00  100.00    --   28.00  73.42 -25.61  190
  2  ω     10.89 199.89   1.00  100.00    --   28.00  73.42  94.39  189
  3  ω     10.89 200.89   1.00  100.00    --   28.00  73.42-145.61  190
  4  ω    116.89 199.89   1.00  100.00    --   28.00  73.42 154.39   83
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310574000
_diffrn_orient_matrix_UB_12      -0.0117201000
_diffrn_orient_matrix_UB_13      -0.0303819000
_diffrn_orient_matrix_UB_21      0.0528575000
_diffrn_orient_matrix_UB_22      0.0140168000
_diffrn_orient_matrix_UB_23      0.0518755000
_diffrn_orient_matrix_UB_31      -0.0304765000
_diffrn_orient_matrix_UB_32      -0.0605016000
_diffrn_orient_matrix_UB_33      -0.0049303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            MoK\a
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7468
_reflns_number_total             9101
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+0.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N)
2.b Aromatic/amide H refined with riding coordinates:
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
K3 K 0.26121(6) 0.76329(5) 0.52160(5) 0.02164(14) Uani 1 1 d . . . . .
O301 O 0.1102(2) 0.61119(19) 0.28626(17) 0.0251(4) Uani 1 1 d . . . . .
O302 O 0.1058(2) 0.82188(19) 0.35803(17) 0.0266(5) Uani 1 1 d . . . . .
O303 O 0.2189(2) 0.58036(19) 0.6121(2) 0.0302(5) Uani 1 1 d . . . . .
O304 O 0.1380(2) 0.7445(2) 0.65853(18) 0.0275(5) Uani 1 1 d . . . . .
O305 O 0.5150(2) 0.8208(2) 0.56161(19) 0.0298(5) Uani 1 1 d . . . . .
O306 O 0.4691(2) 0.99419(19) 0.65758(19) 0.0311(5) Uani 1 1 d . . . . .
N301 N 0.3066(2) 0.5662(2) 0.4439(2) 0.0256(5) Uani 1 1 d . . . . .
N302 N 0.2159(3) 0.9622(2) 0.5989(2) 0.0278(6) Uani 1 1 d . . . . .
C301 C 0.2042(3) 0.4885(3) 0.3267(3) 0.0304(7) Uani 1 1 d . . . . .
H30A H 0.125268 0.434054 0.329141 0.036 Uiso 1 1 calc R . . . .
H30B H 0.231546 0.439103 0.292567 0.036 Uiso 1 1 calc R . . . .
C302 C 0.1717(3) 0.5551(3) 0.2512(3) 0.0298(7) Uani 1 1 d . . . . .
H30C H 0.251699 0.616294 0.254987 0.036 Uiso 1 1 calc R . . . .
H30D H 0.113529 0.498941 0.171469 0.036 Uiso 1 1 calc R . . . .
C303 C 0.0729(3) 0.6679(3) 0.2105(3) 0.0272(6) Uani 1 1 d . . . . .
H30E H 0.010554 0.607720 0.132844 0.033 Uiso 1 1 calc R . . . .
H30F H 0.149520 0.726772 0.208007 0.033 Uiso 1 1 calc R . . . .
C304 C 0.0123(3) 0.7292(3) 0.2499(3) 0.0269(6) Uani 1 1 d . . . . .
H30G H -0.019754 0.763115 0.194222 0.032 Uiso 1 1 calc R . . . .
H30H H -0.061870 0.671092 0.256021 0.032 Uiso 1 1 calc R . . . .
C305 C 0.0549(3) 0.8880(3) 0.3939(3) 0.0311(7) Uani 1 1 d . . . . .
H30I H -0.015204 0.837136 0.408767 0.037 Uiso 1 1 calc R . . . .
H30J H 0.018553 0.915384 0.333445 0.037 Uiso 1 1 calc R . . . .
C306 C 0.1620(4) 0.9945(3) 0.5014(3) 0.0332(8) Uani 1 1 d . . . . .
H30K H 0.232338 1.043028 0.485620 0.040 Uiso 1 1 calc R . . . .
H30L H 0.128098 1.044479 0.522246 0.040 Uiso 1 1 calc R . . . .
C307 C 0.3047(3) 0.4955(3) 0.5184(3) 0.0324(7) Uani 1 1 d . . . . .
H30M H 0.389179 0.539235 0.588090 0.039 Uiso 1 1 calc R . . . .
H30N H 0.293113 0.419062 0.478573 0.039 Uiso 1 1 calc R . . . .
C308 C 0.1993(3) 0.4697(3) 0.5519(3) 0.0311(7) Uani 1 1 d . . . . .
H30O H 0.113812 0.424050 0.483232 0.037 Uiso 1 1 calc R . . . .
H30P H 0.202016 0.421594 0.600850 0.037 Uiso 1 1 calc R . . . .
C309 C 0.1383(4) 0.5639(3) 0.6640(3) 0.0332(7) Uani 1 1 d . . . . .
H30Q H 0.152215 0.519139 0.714536 0.040 Uiso 1 1 calc R . . . .
H30R H 0.046583 0.517557 0.605022 0.040 Uiso 1 1 calc R . . . .
C310 C 0.1698(4) 0.6837(3) 0.7318(3) 0.0331(7) Uani 1 1 d . . . . .
H31A H 0.120709 0.673446 0.775013 0.040 Uiso 1 1 calc R . . . .
H31B H 0.262973 0.731892 0.786935 0.040 Uiso 1 1 calc R . . . .
C311 C 0.1558(3) 0.8535(3) 0.7225(3) 0.0297(7) Uani 1 1 d . . . . .
H31C H 0.246208 0.904659 0.783692 0.036 Uiso 1 1 calc R . . . .
H31D H 0.098464 0.835624 0.757987 0.036 Uiso 1 1 calc R . . . .
C312 C 0.1248(3) 0.9179(3) 0.6441(3) 0.0311(7) Uani 1 1 d . . . . .
H31E H 0.036958 0.863098 0.579587 0.037 Uiso 1 1 calc R . . . .
H31F H 0.124251 0.986077 0.685855 0.037 Uiso 1 1 calc R . . . .
C313 C 0.4328(3) 0.6211(3) 0.4462(3) 0.0332(7) Uani 1 1 d . . . . .
H31G H 0.425117 0.648373 0.381252 0.040 Uiso 1 1 calc R . . . .
H31H H 0.457124 0.559939 0.436288 0.040 Uiso 1 1 calc R . . . .
C314 C 0.5388(3) 0.7252(3) 0.5547(3) 0.0390(8) Uani 1 1 d . . . . .
H31I H 0.542070 0.701102 0.620963 0.047 Uiso 1 1 calc R . . . .
H31J H 0.623071 0.750986 0.555844 0.047 Uiso 1 1 calc R . . . .
C315 C 0.6091(3) 0.9184(3) 0.6671(3) 0.0366(8) Uani 1 1 d . . . . .
H31K H 0.696899 0.940132 0.679037 0.044 Uiso 1 1 calc R . . . .
H31L H 0.599174 0.894945 0.730680 0.044 Uiso 1 1 calc R . . . .
C316 C 0.5916(3) 1.0228(3) 0.6653(3) 0.0360(8) Uani 1 1 d . . . . .
H31M H 0.661089 1.092542 0.735427 0.043 Uiso 1 1 calc R . . . .
H31N H 0.596831 1.043588 0.599280 0.043 Uiso 1 1 calc R . . . .
C317 C 0.4514(4) 1.0940(3) 0.6644(3) 0.0358(8) Uani 1 1 d . . . . .
H31O H 0.437(4) 1.117(4) 0.596(4) 0.043 Uiso 1 1 d R . . . .
H31P H 0.532(4) 1.169(4) 0.725(3) 0.043 Uiso 1 1 d R . . . .
C318 C 0.3389(4) 1.0676(3) 0.6877(3) 0.0354(8) Uani 1 1 d . . . . .
H31Q H 0.357(4) 1.052(4) 0.755(4) 0.043 Uiso 1 1 d R . . . .
H31R H 0.328(4) 1.140(4) 0.692(3) 0.043 Uiso 1 1 d R . . . .
Sn1 Sn 0.000000 1.000000 0.000000 0.01952(9) Uani 1 2 d S T P . .
O201 O 0.1471(3) 1.1938(3) 0.3538(2) 0.0533(8) Uani 1 1 d . . . A 1
N101 N -0.1556(2) 0.8393(2) -0.0381(2) 0.0234(5) Uani 1 1 d . . . . .
N102 N 0.1091(2) 0.9208(2) 0.0112(2) 0.0206(5) Uani 1 1 d . . . . .
N103 N -0.3148(2) 0.8991(2) -0.0607(2) 0.0224(5) Uani 1 1 d . . . . .
N104 N -0.0617(2) 0.7134(2) -0.0396(2) 0.0208(5) Uani 1 1 d . . . . .
N0AA N 0.0563(3) 1.0384(3) 0.1803(2) 0.0318(6) Uani 1 1 d . . . . .
C101 C -0.2780(3) 0.8212(2) -0.0631(2) 0.0210(6) Uani 1 1 d . . . . .
C102 C -0.3644(3) 0.6919(3) -0.0960(3) 0.0232(6) Uani 1 1 d . . . . .
C103 C -0.2900(3) 0.6383(2) -0.0893(2) 0.0214(6) Uani 1 1 d . . . . .
C104 C -0.1564(3) 0.7319(2) -0.0536(2) 0.0216(6) Uani 1 1 d . . . . .
C105 C 0.0628(3) 0.8003(2) -0.0096(2) 0.0206(6) Uani 1 1 d . . . . .
C106 C 0.1672(3) 0.7824(2) 0.0029(2) 0.0201(6) Uani 1 1 d . . . . .
C107 C 0.2762(3) 0.8960(2) 0.0311(2) 0.0193(5) Uani 1 1 d . . . . .
C108 C 0.2362(3) 0.9806(2) 0.0350(2) 0.0195(5) Uani 1 1 d . . . . .
C109 C -0.4952(3) 0.6249(3) -0.1293(3) 0.0297(7) Uani 1 1 d . . . . .
H109 H -0.545788 0.661258 -0.135231 0.036 Uiso 1 1 calc R . . . .
C110 C -0.5498(3) 0.5027(3) -0.1539(3) 0.0359(8) Uani 1 1 d . . . . .
H110 H -0.638617 0.455256 -0.175025 0.043 Uiso 1 1 calc R . . . .
C111 C -0.4766(3) 0.4483(3) -0.1480(3) 0.0343(8) Uani 1 1 d . . . . .
H111 H -0.516446 0.364621 -0.165696 0.041 Uiso 1 1 calc R . . . .
C112 C -0.3461(3) 0.5153(3) -0.1165(3) 0.0278(7) Uani 1 1 d . . . . .
H112 H -0.296377 0.478419 -0.113573 0.033 Uiso 1 1 calc R . . . .
C113 C 0.1793(3) 0.6797(3) -0.0089(2) 0.0234(6) Uani 1 1 d . . . . .
H113 H 0.109380 0.604250 -0.024618 0.028 Uiso 1 1 calc R . . . .
C114 C 0.2950(3) 0.6925(3) 0.0031(3) 0.0260(6) Uani 1 1 d . . . . .
H114 H 0.302917 0.623949 -0.007803 0.031 Uiso 1 1 calc R . . . .
C115 C 0.4024(3) 0.8043(3) 0.0310(3) 0.0275(6) Uani 1 1 d . . . . .
H115 H 0.480559 0.809446 0.038675 0.033 Uiso 1 1 calc R . . . .
C116 C 0.3949(3) 0.9065(3) 0.0474(2) 0.0240(6) Uani 1 1 d . . . . .
H116 H 0.468049 0.982097 0.069040 0.029 Uiso 1 1 calc R . . . .
C0AA C 0.1017(3) 1.1182(3) 0.2648(3) 0.0278(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
K3 O301 2.869(2) . ?
K3 O302 2.862(2) . ?
K3 O303 2.825(2) . ?
K3 O304 2.818(2) . ?
K3 O305 2.855(2) . ?
K3 O306 2.791(2) . ?
K3 N301 3.017(3) . ?
K3 N302 3.037(3) . ?
O301 C302 1.434(4) . ?
O301 C303 1.427(3) . ?
O302 C304 1.426(4) . ?
O302 C305 1.417(4) . ?
O303 C308 1.427(4) . ?
O303 C309 1.417(4) . ?
O304 C310 1.426(3) . ?
O304 C311 1.438(4) . ?
O305 C314 1.420(4) . ?
O305 C315 1.431(4) . ?
O306 C316 1.426(4) . ?
O306 C317 1.427(4) . ?
N301 C301 1.472(4) . ?
N301 C307 1.479(4) . ?
N301 C313 1.469(4) . ?
N302 C306 1.476(4) . ?
N302 C312 1.468(4) . ?
N302 C318 1.473(4) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.511(4) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.498(4) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.517(5) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.510(5) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.502(5) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.509(4) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.508(5) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.494(5) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 1.00(4) . ?
C317 H31P 1.00(4) . ?
C317 C318 1.508(5) . ?
C318 H31Q 0.93(4) . ?
C318 H31R 1.02(4) . ?
Sn1 N101 2.046(2) 2_575 ?
Sn1 N101 2.046(2) . ?
Sn1 N102 2.060(2) . ?
Sn1 N102 2.060(2) 2_575 ?
Sn1 N0AA 2.180(3) . ?
Sn1 N0AA 2.180(3) 2_575 ?
O201 C0AA 1.190(4) . ?
N101 C101 1.396(4) . ?
N101 C104 1.400(3) . ?
N102 C105 1.388(3) . ?
N102 C108 1.374(4) . ?
N103 C101 1.306(4) . ?
N103 C108 1.384(4) 2_575 ?
N104 C104 1.302(4) . ?
N104 C105 1.386(4) . ?
N0AA C0AA 1.177(4) . ?
C101 C102 1.479(4) . ?
C102 C103 1.401(4) . ?
C102 C109 1.388(4) . ?
C103 C104 1.477(4) . ?
C103 C112 1.396(4) . ?
C105 C106 1.421(4) . ?
C106 C107 1.437(4) . ?
C106 C113 1.423(4) . ?
C107 C108 1.417(4) . ?
C107 C116 1.411(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.393(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.396(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.391(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.379(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.413(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.386(4) . ?
C116 H116 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
O301 K3 N301 61.71(6) . . ?
O301 K3 N302 118.14(7) . . ?
O302 K3 O301 59.33(6) . . ?
O302 K3 N301 120.13(7) . . ?
O302 K3 N302 59.68(7) . . ?
O303 K3 O301 96.86(7) . . ?
O303 K3 O302 136.77(7) . . ?
O303 K3 O305 95.42(7) . . ?
O303 K3 N301 59.23(7) . . ?
O303 K3 N302 121.07(7) . . ?
O304 K3 O301 118.55(7) . . ?
O304 K3 O302 97.28(6) . . ?
O304 K3 O303 60.76(6) . . ?
O304 K3 O305 134.41(7) . . ?
O304 K3 N301 119.26(7) . . ?
O304 K3 N302 61.03(7) . . ?
O305 K3 O301 101.41(7) . . ?
O305 K3 O302 122.87(7) . . ?
O305 K3 N301 60.71(7) . . ?
O305 K3 N302 119.17(7) . . ?
O306 K3 O301 138.95(7) . . ?
O306 K3 O302 97.95(7) . . ?
O306 K3 O303 119.87(7) . . ?
O306 K3 O304 96.51(7) . . ?
O306 K3 O305 60.29(7) . . ?
O306 K3 N301 120.44(7) . . ?
O306 K3 N302 59.47(7) . . ?
N301 K3 N302 179.70(8) . . ?
C302 O301 K3 112.29(17) . . ?
C303 O301 K3 114.19(16) . . ?
C303 O301 C302 110.3(2) . . ?
C304 O302 K3 116.35(16) . . ?
C305 O302 K3 118.79(17) . . ?
C305 O302 C304 110.9(2) . . ?
C308 O303 K3 120.22(18) . . ?
C309 O303 K3 116.03(17) . . ?
C309 O303 C308 111.8(2) . . ?
C310 O304 K3 111.21(18) . . ?
C310 O304 C311 110.2(2) . . ?
C311 O304 K3 116.41(18) . . ?
C314 O305 K3 116.31(19) . . ?
C314 O305 C315 111.1(3) . . ?
C315 O305 K3 110.10(19) . . ?
C316 O306 K3 117.94(19) . . ?
C316 O306 C317 111.9(3) . . ?
C317 O306 K3 120.8(2) . . ?
C301 N301 K3 108.25(17) . . ?
C301 N301 C307 109.6(3) . . ?
C307 N301 K3 111.24(18) . . ?
C313 N301 K3 107.90(18) . . ?
C313 N301 C301 109.8(3) . . ?
C313 N301 C307 110.0(2) . . ?
C306 N302 K3 109.46(18) . . ?
C312 N302 K3 107.51(18) . . ?
C312 N302 C306 110.6(3) . . ?
C312 N302 C318 110.4(3) . . ?
C318 N302 K3 109.9(2) . . ?
C318 N302 C306 109.1(3) . . ?
N301 C301 H30A 108.8 . . ?
N301 C301 H30B 108.8 . . ?
N301 C301 C302 114.0(3) . . ?
H30A C301 H30B 107.7 . . ?
C302 C301 H30A 108.8 . . ?
C302 C301 H30B 108.8 . . ?
O301 C302 C301 110.6(3) . . ?
O301 C302 H30C 109.5 . . ?
O301 C302 H30D 109.5 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 108.1 . . ?
O301 C303 H30E 109.7 . . ?
O301 C303 H30F 109.7 . . ?
O301 C303 C304 109.8(2) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 H30E 109.7 . . ?
C304 C303 H30F 109.7 . . ?
O302 C304 C303 109.3(2) . . ?
O302 C304 H30G 109.8 . . ?
O302 C304 H30H 109.8 . . ?
C303 C304 H30G 109.8 . . ?
C303 C304 H30H 109.8 . . ?
H30G C304 H30H 108.3 . . ?
O302 C305 H30I 109.9 . . ?
O302 C305 H30J 109.9 . . ?
O302 C305 C306 109.0(3) . . ?
H30I C305 H30J 108.3 . . ?
C306 C305 H30I 109.9 . . ?
C306 C305 H30J 109.9 . . ?
N302 C306 C305 113.8(3) . . ?
N302 C306 H30K 108.8 . . ?
N302 C306 H30L 108.8 . . ?
C305 C306 H30K 108.8 . . ?
C305 C306 H30L 108.8 . . ?
H30K C306 H30L 107.7 . . ?
N301 C307 H30M 108.9 . . ?
N301 C307 H30N 108.9 . . ?
N301 C307 C308 113.5(3) . . ?
H30M C307 H30N 107.7 . . ?
C308 C307 H30M 108.9 . . ?
C308 C307 H30N 108.9 . . ?
O303 C308 C307 108.5(3) . . ?
O303 C308 H30O 110.0 . . ?
O303 C308 H30P 110.0 . . ?
C307 C308 H30O 110.0 . . ?
C307 C308 H30P 110.0 . . ?
H30O C308 H30P 108.4 . . ?
O303 C309 H30Q 109.9 . . ?
O303 C309 H30R 109.9 . . ?
O303 C309 C310 109.0(3) . . ?
H30Q C309 H30R 108.3 . . ?
C310 C309 H30Q 109.9 . . ?
C310 C309 H30R 109.9 . . ?
O304 C310 C309 110.5(3) . . ?
O304 C310 H31A 109.6 . . ?
O304 C310 H31B 109.6 . . ?
C309 C310 H31A 109.6 . . ?
C309 C310 H31B 109.6 . . ?
H31A C310 H31B 108.1 . . ?
O304 C311 H31C 109.8 . . ?
O304 C311 H31D 109.8 . . ?
O304 C311 C312 109.4(2) . . ?
H31C C311 H31D 108.2 . . ?
C312 C311 H31C 109.8 . . ?
C312 C311 H31D 109.8 . . ?
N302 C312 C311 113.8(3) . . ?
N302 C312 H31E 108.8 . . ?
N302 C312 H31F 108.8 . . ?
C311 C312 H31E 108.8 . . ?
C311 C312 H31F 108.8 . . ?
H31E C312 H31F 107.7 . . ?
N301 C313 H31G 108.9 . . ?
N301 C313 H31H 108.9 . . ?
N301 C313 C314 113.6(3) . . ?
H31G C313 H31H 107.7 . . ?
C314 C313 H31G 108.9 . . ?
C314 C313 H31H 108.9 . . ?
O305 C314 C313 109.6(3) . . ?
O305 C314 H31I 109.8 . . ?
O305 C314 H31J 109.8 . . ?
C313 C314 H31I 109.8 . . ?
C313 C314 H31J 109.8 . . ?
H31I C314 H31J 108.2 . . ?
O305 C315 H31K 109.8 . . ?
O305 C315 H31L 109.8 . . ?
O305 C315 C316 109.6(3) . . ?
H31K C315 H31L 108.2 . . ?
C316 C315 H31K 109.8 . . ?
C316 C315 H31L 109.8 . . ?
O306 C316 C315 109.5(3) . . ?
O306 C316 H31M 109.8 . . ?
O306 C316 H31N 109.8 . . ?
C315 C316 H31M 109.8 . . ?
C315 C316 H31N 109.8 . . ?
H31M C316 H31N 108.2 . . ?
O306 C317 H31O 116(2) . . ?
O306 C317 H31P 111(2) . . ?
O306 C317 C318 108.4(3) . . ?
H31O C317 H31P 101(3) . . ?
C318 C317 H31O 109(2) . . ?
C318 C317 H31P 111(2) . . ?
N302 C318 C317 114.0(3) . . ?
N302 C318 H31Q 107(3) . . ?
N302 C318 H31R 108(2) . . ?
C317 C318 H31Q 108(3) . . ?
C317 C318 H31R 107(2) . . ?
H31Q C318 H31R 113(3) . . ?
N101 Sn1 N101 180.0 2_575 . ?
N101 Sn1 N102 89.68(9) 2_575 2_575 ?
N101 Sn1 N102 90.32(9) 2_575 . ?
N101 Sn1 N102 89.68(9) . . ?
N101 Sn1 N102 90.32(9) . 2_575 ?
N101 Sn1 N0AA 90.28(11) . 2_575 ?
N101 Sn1 N0AA 90.28(11) 2_575 . ?
N101 Sn1 N0AA 89.72(11) 2_575 2_575 ?
N101 Sn1 N0AA 89.73(11) . . ?
N102 Sn1 N102 180.00(8) . 2_575 ?
N102 Sn1 N0AA 89.91(10) 2_575 2_575 ?
N102 Sn1 N0AA 90.09(10) 2_575 . ?
N102 Sn1 N0AA 89.91(10) . . ?
N102 Sn1 N0AA 90.09(10) . 2_575 ?
N0AA Sn1 N0AA 180.0 . 2_575 ?
C101 N101 Sn1 123.95(18) . . ?
C101 N101 C104 111.4(2) . . ?
C104 N101 Sn1 124.4(2) . . ?
C105 N102 Sn1 124.8(2) . . ?
C108 N102 Sn1 123.73(18) . . ?
C108 N102 C105 111.4(2) . . ?
C101 N103 C108 124.9(3) . 2_575 ?
C104 N104 C105 125.1(2) . . ?
C0AA N0AA Sn1 140.9(2) . . ?
N101 C101 C102 106.7(2) . . ?
N103 C101 N101 128.9(3) . . ?
N103 C101 C102 124.4(3) . . ?
C103 C102 C101 107.4(3) . . ?
C109 C102 C101 131.3(3) . . ?
C109 C102 C103 121.3(3) . . ?
C102 C103 C104 108.4(2) . . ?
C112 C103 C102 120.6(3) . . ?
C112 C103 C104 131.0(3) . . ?
N101 C104 C103 106.1(2) . . ?
N104 C104 N101 129.0(3) . . ?
N104 C104 C103 124.9(3) . . ?
N102 C105 C106 106.7(3) . . ?
N104 C105 N102 126.9(2) . . ?
N104 C105 C106 126.5(2) . . ?
C105 C106 C107 107.3(2) . . ?
C105 C106 C113 133.2(3) . . ?
C113 C106 C107 119.5(3) . . ?
C108 C107 C106 107.4(2) . . ?
C116 C107 C106 120.6(2) . . ?
C116 C107 C108 132.1(3) . . ?
N102 C108 N103 128.1(2) . 2_575 ?
N102 C108 C107 107.2(2) . . ?
N103 C108 C107 124.7(3) 2_575 . ?
C102 C109 H109 121.1 . . ?
C102 C109 C110 117.7(3) . . ?
C110 C109 H109 121.1 . . ?
C109 C110 H110 119.3 . . ?
C109 C110 C111 121.4(3) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.7(3) . . ?
C112 C111 H111 119.7 . . ?
C103 C112 H112 120.9 . . ?
C111 C112 C103 118.2(3) . . ?
C111 C112 H112 120.9 . . ?
C106 C113 H113 120.9 . . ?
C114 C113 C106 118.2(3) . . ?
C114 C113 H113 120.9 . . ?
C113 C114 H114 118.9 . . ?
C113 C114 C115 122.2(3) . . ?
C115 C114 H114 118.9 . . ?
C114 C115 H115 119.6 . . ?
C116 C115 C114 120.7(3) . . ?
C116 C115 H115 119.6 . . ?
C107 C116 H116 120.7 . . ?
C115 C116 C107 118.6(3) . . ?
C115 C116 H116 120.7 . . ?
N0AA C0AA O201 175.8(4) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_sn2cnnc2crypt222kc6h4cl2
_database_code_depnum_ccdc_archive 'CCDC 1894954'
loop_
_audit_author_name
_audit_author_address
'Alexey V. Kuzmin'
;Institute of Solid State Physics RAS,  Chernogolovka, Moscow region, 142432 Russia
Russia
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'C50 H24 N10 Sn, 2(C18 H36 K N2 O6), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C110 H112 Cl8 K2 N14 O12 Sn'
_chemical_formula_weight         2302.62
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'
K K 0.2009 0.2494 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3794(4)
_cell_length_b                   13.9081(3)
_cell_length_c                   27.8398(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.064(3)
_cell_angle_gamma                90
_cell_volume                     5423.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5570
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0328
0 0 1 0.0328
1 0 -1 0.0605
-1 0 1 0.0465
0 1 0 0.1437
0 -1 0 0.1437

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            58932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.140
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  56.00   1.00  100.00    --   15.86  57.00  30.00   69
  2  ω     42.00  77.00   1.00  100.00    --   15.86 178.00 150.00   35
  3  ω     -7.00  89.00   1.00  100.00    --   15.86  37.00 -60.00   96
  4  ω    -10.00  91.00   1.00  100.00    --   15.86  37.00-150.00  101
  5  ω    -99.00 -58.00   1.00  100.00    --  -16.01-178.00 -30.00   41
  6  ω    -22.00  16.00   1.00  100.00    --  -16.01 -99.00-180.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_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                10050
_reflns_number_total             15808
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         15808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.034
_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)+(0.0564P)²+1.3703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1375
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C31)
3.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R)
3.b Aromatic/amide H refined with riding coordinates:
 C121(H121), C114(H114), C109(H109), C102(H102), C33(H33), C34(H34), C35(H35),
 C36(H36), C119(H119), C118(H118), C117(H117), C116(H116), C107(H107),
 C106(H106), C105(H105), C104(H104)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sn11 Sn 0.000000 0.500000 0.500000 0.02305(7) Uani 1 2 d S T P . .
K21 K 0.57320(4) 0.51207(4) 0.19331(2) 0.02858(14) Uani 1 1 d . . . . .
Cl31 Cl 0.13924(7) 0.56135(9) 0.24880(4) 0.0762(3) Uani 1 1 d . . . . .
Cl32 Cl 0.33420(8) 0.67769(10) 0.27116(4) 0.0819(4) Uani 1 1 d . . . . .
O201 O 0.38997(13) 0.58843(13) 0.17692(7) 0.0321(4) Uani 1 1 d . . . . .
O202 O 0.53576(14) 0.70235(13) 0.15690(7) 0.0313(4) Uani 1 1 d . . . . .
O203 O 0.57476(15) 0.41373(14) 0.28473(7) 0.0369(5) Uani 1 1 d . . . . .
O204 O 0.70858(15) 0.56408(14) 0.28016(7) 0.0367(5) Uani 1 1 d . . . . .
O205 O 0.54047(14) 0.34524(13) 0.13520(7) 0.0355(5) Uani 1 1 d . . . . .
O206 O 0.70832(14) 0.45153(14) 0.13796(7) 0.0334(5) Uani 1 1 d . . . . .
N101 N -0.09739(14) 0.27619(15) 0.46925(8) 0.0234(5) Uani 1 1 d . . . . .
N102 N 0.05257(14) 0.36501(15) 0.49106(8) 0.0240(5) Uani 1 1 d . . . . .
N103 N 0.22257(15) 0.40351(15) 0.50788(8) 0.0253(5) Uani 1 1 d . . . . .
N104 N 0.13708(14) 0.55584(15) 0.51445(8) 0.0238(5) Uani 1 1 d . . . . .
C121 C 0.04767(19) 0.10779(18) 0.46569(10) 0.0246(6) Uani 1 1 d . . . . .
H121 H -0.013976 0.083045 0.457485 0.030 Uiso 1 1 calc R . . . .
C114 C 0.23447(18) 0.18632(18) 0.48682(10) 0.0260(6) Uani 1 1 d . . . . .
H114 H 0.295026 0.213577 0.492418 0.031 Uiso 1 1 calc R . . . .
C109 C 0.39628(18) 0.54633(19) 0.54179(10) 0.0247(6) Uani 1 1 d . . . . .
H109 H 0.419760 0.485527 0.537205 0.030 Uiso 1 1 calc R . . . .
C102 C 0.32384(18) 0.73217(18) 0.55491(9) 0.0240(6) Uani 1 1 d . . . . .
H102 H 0.300073 0.793051 0.559049 0.029 Uiso 1 1 calc R . . . .
N124 N -0.03855(19) 0.5269(2) 0.37592(11) 0.0476(7) Uani 1 1 d . . . . .
N201 N 0.41180(18) 0.38279(17) 0.20223(9) 0.0346(6) Uani 1 1 d . . . . .
N202 N 0.73622(16) 0.64165(16) 0.18442(8) 0.0294(5) Uani 1 1 d . . . . .
C31 C 0.2021(3) 0.5829(3) 0.30908(15) 0.0557(4) Uani 1 1 d . . . . .
C32 C 0.2877(3) 0.6349(3) 0.31862(15) 0.0557(4) Uani 1 1 d . . . . .
C33 C 0.3343(3) 0.6542(3) 0.36612(14) 0.0557(4) Uani 1 1 d . . . . .
H33 H 0.391846 0.687525 0.372483 0.067 Uiso 1 1 calc R . . . .
C34 C 0.2953(3) 0.6238(3) 0.40478(15) 0.0557(4) Uani 1 1 d . . . . .
H34 H 0.325370 0.638593 0.437142 0.067 Uiso 1 1 calc R . . . .
C35 C 0.2126(3) 0.5722(3) 0.39509(15) 0.0557(4) Uani 1 1 d . . . . .
H35 H 0.187476 0.550573 0.421134 0.067 Uiso 1 1 calc R . . . .
C36 C 0.1660(3) 0.5517(3) 0.34790(15) 0.0557(4) Uani 1 1 d . . . . .
H36 H 0.109655 0.516382 0.342019 0.067 Uiso 1 1 calc R . . . .
C123 C -0.00391(18) 0.28370(18) 0.47783(10) 0.0234(5) Uani 1 1 d . . . . .
C122 C 0.06232(17) 0.20413(19) 0.47527(9) 0.0236(5) Uani 1 1 d . . . . .
C120 C 0.12750(19) 0.04635(19) 0.46844(10) 0.0260(6) Uani 1 1 d . . . . .
C119 C 0.1181(2) -0.05454(19) 0.46236(10) 0.0285(6) Uani 1 1 d . . . . .
H119 H 0.057480 -0.081912 0.455418 0.034 Uiso 1 1 calc R . . . .
C118 C 0.1963(2) -0.1125(2) 0.46650(11) 0.0345(7) Uani 1 1 d . . . . .
H118 H 0.188406 -0.178650 0.463015 0.041 Uiso 1 1 calc R . . . .
C117 C 0.2883(2) -0.0728(2) 0.47596(11) 0.0370(7) Uani 1 1 d . . . . .
H117 H 0.340962 -0.112811 0.478385 0.044 Uiso 1 1 calc R . . . .
C116 C 0.3009(2) 0.0236(2) 0.48161(11) 0.0325(7) Uani 1 1 d . . . . .
H116 H 0.362285 0.048877 0.487384 0.039 Uiso 1 1 calc R . . . .
C115 C 0.22247(19) 0.08663(19) 0.47888(10) 0.0262(6) Uani 1 1 d . . . . .
C113 C 0.15634(18) 0.24263(18) 0.48623(10) 0.0240(6) Uani 1 1 d . . . . .
C112 C 0.14936(18) 0.34542(18) 0.49590(10) 0.0240(6) Uani 1 1 d . . . . .
C111 C 0.21771(17) 0.49947(19) 0.51773(10) 0.0250(5) Uani 1 1 d . . . . .
C110 C 0.29781(18) 0.56152(18) 0.53303(9) 0.0237(6) Uani 1 1 d . . . . .
C108 C 0.45904(18) 0.62155(19) 0.55729(10) 0.0268(6) Uani 1 1 d . . . . .
C107 C 0.56020(18) 0.6090(2) 0.56814(11) 0.0310(6) Uani 1 1 d . . . . .
H107 H 0.584978 0.548464 0.564348 0.037 Uiso 1 1 calc R . . . .
C106 C 0.6212(2) 0.6827(2) 0.58378(11) 0.0357(7) Uani 1 1 d . . . . .
H106 H 0.686764 0.672170 0.590707 0.043 Uiso 1 1 calc R . . . .
C105 C 0.5849(2) 0.7766(2) 0.58964(12) 0.0395(7) Uani 1 1 d . . . . .
H105 H 0.627028 0.827188 0.599938 0.047 Uiso 1 1 calc R . . . .
C104 C 0.4892(2) 0.7925(2) 0.58026(11) 0.0339(7) Uani 1 1 d . . . . .
H104 H 0.466872 0.853958 0.584468 0.041 Uiso 1 1 calc R . . . .
C103 C 0.42227(19) 0.71682(18) 0.56407(10) 0.0258(6) Uani 1 1 d . . . . .
C3AA C 0.26140(18) 0.65584(18) 0.53955(9) 0.0232(5) Uani 1 1 d . . . . .
C101 C 0.15948(18) 0.64904(18) 0.52794(9) 0.0240(6) Uani 1 1 d . . . . .
C124 C -0.02197(19) 0.52382(19) 0.41766(12) 0.0292(6) Uani 1 1 d . . . . .
C201 C 0.3275(2) 0.4423(2) 0.20270(12) 0.0383(7) Uani 1 1 d . . . . .
H20A H 0.334200 0.469482 0.235391 0.046 Uiso 1 1 calc R . . . .
H20B H 0.271442 0.401390 0.196299 0.046 Uiso 1 1 calc R . . . .
C202 C 0.3117(2) 0.5234(2) 0.16539(12) 0.0365(7) Uani 1 1 d . . . . .
H20C H 0.306244 0.497565 0.132506 0.044 Uiso 1 1 calc R . . . .
H20D H 0.252865 0.556864 0.166147 0.044 Uiso 1 1 calc R . . . .
C203 C 0.3702(2) 0.6753(2) 0.14919(11) 0.0331(7) Uani 1 1 d . . . . .
H20E H 0.311448 0.703480 0.154193 0.040 Uiso 1 1 calc R . . . .
H20F H 0.362177 0.661485 0.114337 0.040 Uiso 1 1 calc R . . . .
C204 C 0.4508(2) 0.7443(2) 0.16541(12) 0.0365(7) Uani 1 1 d . . . . .
H20G H 0.437332 0.803928 0.147057 0.044 Uiso 1 1 calc R . . . .
H20H H 0.458676 0.758670 0.200191 0.044 Uiso 1 1 calc R . . . .
C205 C 0.6115(2) 0.77039(19) 0.16409(11) 0.0336(7) Uani 1 1 d . . . . .
H20I H 0.625968 0.792700 0.197979 0.040 Uiso 1 1 calc R . . . .
H20J H 0.592563 0.825425 0.142714 0.040 Uiso 1 1 calc R . . . .
C206 C 0.6985(2) 0.7241(2) 0.15257(10) 0.0318(6) Uani 1 1 d . . . . .
H20K H 0.682769 0.702568 0.118549 0.038 Uiso 1 1 calc R . . . .
H20L H 0.748279 0.772216 0.155597 0.038 Uiso 1 1 calc R . . . .
C207 C 0.4353(2) 0.3249(2) 0.24769(12) 0.0434(8) Uani 1 1 d . . . . .
H20M H 0.475639 0.271657 0.242754 0.052 Uiso 1 1 calc R . . . .
H20N H 0.376804 0.298281 0.253959 0.052 Uiso 1 1 calc R . . . .
C208 C 0.4855(2) 0.3813(3) 0.29229(12) 0.0463(8) Uani 1 1 d . . . . .
H20O H 0.446678 0.435871 0.297251 0.056 Uiso 1 1 calc R . . . .
H20P H 0.495381 0.340957 0.321433 0.056 Uiso 1 1 calc R . . . .
C209 C 0.6276(2) 0.4630(2) 0.32684(11) 0.0408(8) Uani 1 1 d . . . . .
H20Q H 0.636985 0.421065 0.355386 0.049 Uiso 1 1 calc R . . . .
H20R H 0.592173 0.519001 0.333341 0.049 Uiso 1 1 calc R . . . .
C210 C 0.7218(2) 0.4933(2) 0.31838(11) 0.0421(8) Uani 1 1 d . . . . .
H21A H 0.760629 0.519813 0.348561 0.051 Uiso 1 1 calc R . . . .
H21B H 0.754924 0.438047 0.309053 0.051 Uiso 1 1 calc R . . . .
C211 C 0.7986(2) 0.5951(2) 0.27209(11) 0.0411(8) Uani 1 1 d . . . . .
H21C H 0.831011 0.541457 0.260697 0.049 Uiso 1 1 calc R . . . .
H21D H 0.838457 0.618386 0.302757 0.049 Uiso 1 1 calc R . . . .
C212 C 0.7830(2) 0.6741(2) 0.23415(11) 0.0389(7) Uani 1 1 d . . . . .
H21E H 0.744229 0.723965 0.244244 0.047 Uiso 1 1 calc R . . . .
H21F H 0.844207 0.702320 0.233144 0.047 Uiso 1 1 calc R . . . .
C213 C 0.3920(2) 0.3197(2) 0.15883(11) 0.0400(8) Uani 1 1 d . . . . .
H21G H 0.359861 0.357012 0.130471 0.048 Uiso 1 1 calc R . . . .
H21H H 0.348479 0.269545 0.164039 0.048 Uiso 1 1 calc R . . . .
C214 C 0.4787(2) 0.2733(2) 0.14708(13) 0.0435(8) Uani 1 1 d . . . . .
H21I H 0.512226 0.236396 0.175256 0.052 Uiso 1 1 calc R . . . .
H21J H 0.459256 0.229756 0.119431 0.052 Uiso 1 1 calc R . . . .
C215 C 0.6212(2) 0.3056(2) 0.12146(12) 0.0404(8) Uani 1 1 d . . . . .
H21K H 0.601231 0.255537 0.097073 0.049 Uiso 1 1 calc R . . . .
H21L H 0.663512 0.277193 0.150039 0.049 Uiso 1 1 calc R . . . .
C216 C 0.6724(2) 0.3823(2) 0.10070(11) 0.0359(7) Uani 1 1 d . . . . .
H21M H 0.724765 0.354432 0.088731 0.043 Uiso 1 1 calc R . . . .
H21N H 0.629219 0.413062 0.073187 0.043 Uiso 1 1 calc R . . . .
C217 C 0.7597(2) 0.5254(2) 0.12004(11) 0.0346(7) Uani 1 1 d . . . . .
H21O H 0.716765 0.562668 0.095011 0.042 Uiso 1 1 calc R . . . .
H21P H 0.808468 0.497431 0.105309 0.042 Uiso 1 1 calc R . . . .
C218 C 0.8054(2) 0.5897(2) 0.16249(11) 0.0367(7) Uani 1 1 d . . . . .
H21Q H 0.845875 0.550846 0.187797 0.044 Uiso 1 1 calc R . . . .
H21R H 0.845895 0.636040 0.150995 0.044 Uiso 1 1 calc R . . . .


_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
Sn11 N102 2.060(2) 3_566 ?
Sn11 N102 2.060(2) . ?
Sn11 N104 2.072(2) . ?
Sn11 N104 2.072(2) 3_566 ?
Sn11 C124 2.266(3) . ?
Sn11 C124 2.266(3) 3_566 ?
K21 O201 2.781(2) . ?
K21 O202 2.8416(19) . ?
K21 O203 2.885(2) . ?
K21 O204 2.834(2) . ?
K21 O205 2.807(2) . ?
K21 O206 2.866(2) . ?
K21 N201 2.990(2) . ?
K21 N202 3.011(2) . ?
Cl31 C31 1.743(4) . ?
Cl32 C32 1.717(4) . ?
O201 C202 1.423(3) . ?
O201 C203 1.427(3) . ?
O202 C204 1.421(3) . ?
O202 C205 1.422(3) . ?
O203 C208 1.421(4) . ?
O203 C209 1.420(3) . ?
O204 C210 1.430(3) . ?
O204 C211 1.430(4) . ?
O205 C214 1.426(3) . ?
O205 C215 1.414(4) . ?
O206 C216 1.424(3) . ?
O206 C217 1.421(4) . ?
N101 C123 1.315(3) . ?
N101 C101 1.384(3) 3_566 ?
N102 C123 1.392(3) . ?
N102 C112 1.394(3) . ?
N103 C112 1.309(3) . ?
N103 C111 1.367(3) . ?
N104 C111 1.385(3) . ?
N104 C101 1.368(3) . ?
C121 C122 1.373(4) . ?
C121 C120 1.419(4) . ?
C114 C115 1.408(4) . ?
C114 C113 1.367(3) . ?
C109 C110 1.397(4) . ?
C109 C108 1.385(4) . ?
C102 C103 1.397(4) . ?
C102 C3AA 1.394(3) . ?
N124 C124 1.133(4) . ?
N201 C201 1.470(4) . ?
N201 C207 1.473(4) . ?
N201 C213 1.468(4) . ?
N202 C206 1.476(3) . ?
N202 C212 1.467(3) . ?
N202 C218 1.470(4) . ?
C31 C32 1.399(5) . ?
C31 C36 1.371(5) . ?
C32 C33 1.367(5) . ?
C33 C34 1.388(5) . ?
C34 C35 1.362(5) . ?
C35 C36 1.363(5) . ?
C123 C122 1.472(3) . ?
C122 C113 1.422(4) . ?
C120 C119 1.416(4) . ?
C120 C115 1.444(4) . ?
C119 C118 1.367(4) . ?
C118 C117 1.402(4) . ?
C117 C116 1.358(4) . ?
C116 C115 1.416(4) . ?
C113 C112 1.462(4) . ?
C111 C110 1.425(4) . ?
C110 C3AA 1.439(4) . ?
C108 C107 1.428(4) . ?
C108 C103 1.455(4) . ?
C107 C106 1.355(4) . ?
C106 C105 1.430(4) . ?
C105 C104 1.359(4) . ?
C104 C103 1.429(4) . ?
C3AA C101 1.431(4) . ?
C201 C202 1.515(4) . ?
C203 C204 1.495(4) . ?
C205 C206 1.504(4) . ?
C207 C208 1.507(5) . ?
C209 C210 1.488(5) . ?
C211 C212 1.506(4) . ?
C213 C214 1.503(4) . ?
C215 C216 1.485(4) . ?
C217 C218 1.508(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
N102 Sn11 N102 180.0 3_566 . ?
N102 Sn11 N104 90.35(8) . . ?
N102 Sn11 N104 89.65(8) 3_566 . ?
N102 Sn11 N104 89.65(8) . 3_566 ?
N102 Sn11 N104 90.35(8) 3_566 3_566 ?
N102 Sn11 C124 88.97(9) 3_566 3_566 ?
N102 Sn11 C124 91.03(9) 3_566 . ?
N102 Sn11 C124 88.97(9) . . ?
N102 Sn11 C124 91.03(9) . 3_566 ?
N104 Sn11 N104 180.00(11) 3_566 . ?
N104 Sn11 C124 87.10(9) . 3_566 ?
N104 Sn11 C124 92.90(9) . . ?
N104 Sn11 C124 87.10(9) 3_566 . ?
N104 Sn11 C124 92.90(9) 3_566 3_566 ?
C124 Sn11 C124 180.0 3_566 . ?
O201 K21 O202 59.32(6) . . ?
O201 K21 O203 98.28(6) . . ?
O201 K21 O204 119.02(6) . . ?
O201 K21 O205 101.06(6) . . ?
O201 K21 O206 139.14(6) . . ?
O201 K21 N201 61.24(6) . . ?
O201 K21 N202 118.96(6) . . ?
O202 K21 O203 136.00(6) . . ?
O202 K21 O206 100.29(6) . . ?
O202 K21 N201 120.10(6) . . ?
O202 K21 N202 60.10(6) . . ?
O203 K21 N201 59.54(6) . . ?
O203 K21 N202 120.35(6) . . ?
O204 K21 O202 96.02(6) . . ?
O204 K21 O203 60.10(6) . . ?
O204 K21 O206 96.62(6) . . ?
O204 K21 N201 118.62(6) . . ?
O204 K21 N202 61.31(6) . . ?
O205 K21 O202 124.80(6) . . ?
O205 K21 O203 94.78(6) . . ?
O205 K21 O204 134.11(6) . . ?
O205 K21 O206 59.53(6) . . ?
O205 K21 N201 61.22(7) . . ?
O205 K21 N202 118.66(6) . . ?
O206 K21 O203 117.65(6) . . ?
O206 K21 N201 120.08(6) . . ?
O206 K21 N202 59.78(6) . . ?
N201 K21 N202 179.79(7) . . ?
C202 O201 K21 117.77(16) . . ?
C202 O201 C203 111.4(2) . . ?
C203 O201 K21 118.51(16) . . ?
C204 O202 K21 115.08(16) . . ?
C204 O202 C205 111.3(2) . . ?
C205 O202 K21 119.47(15) . . ?
C208 O203 K21 117.02(16) . . ?
C209 O203 K21 113.31(16) . . ?
C209 O203 C208 111.3(2) . . ?
C210 O204 K21 114.17(16) . . ?
C211 O204 K21 114.51(16) . . ?
C211 O204 C210 110.6(2) . . ?
C214 O205 K21 118.58(17) . . ?
C215 O205 K21 115.92(16) . . ?
C215 O205 C214 112.5(2) . . ?
C216 O206 K21 114.35(17) . . ?
C217 O206 K21 116.49(16) . . ?
C217 O206 C216 111.4(2) . . ?
C123 N101 C101 125.2(2) . 3_566 ?
C123 N102 Sn11 124.35(16) . . ?
C123 N102 C112 112.1(2) . . ?
C112 N102 Sn11 123.49(16) . . ?
C112 N103 C111 125.4(2) . . ?
C111 N104 Sn11 123.09(17) . . ?
C101 N104 Sn11 124.28(17) . . ?
C101 N104 C111 112.1(2) . . ?
C122 C121 C120 119.4(2) . . ?
C113 C114 C115 119.4(2) . . ?
C108 C109 C110 120.2(2) . . ?
C3AA C102 C103 119.7(2) . . ?
C201 N201 K21 108.61(16) . . ?
C201 N201 C207 109.2(2) . . ?
C207 N201 K21 111.62(17) . . ?
C213 N201 K21 107.50(17) . . ?
C213 N201 C201 109.7(2) . . ?
C213 N201 C207 110.2(2) . . ?
C206 N202 K21 109.08(16) . . ?
C212 N202 K21 107.82(17) . . ?
C212 N202 C206 110.8(2) . . ?
C212 N202 C218 109.5(2) . . ?
C218 N202 K21 110.65(16) . . ?
C218 N202 C206 108.9(2) . . ?
C32 C31 Cl31 120.9(3) . . ?
C36 C31 Cl31 119.9(3) . . ?
C36 C31 C32 119.2(4) . . ?
C31 C32 Cl32 120.8(3) . . ?
C33 C32 Cl32 119.0(3) . . ?
C33 C32 C31 120.2(4) . . ?
C32 C33 C34 119.6(4) . . ?
C35 C34 C33 119.6(4) . . ?
C34 C35 C36 121.2(4) . . ?
C35 C36 C31 120.2(4) . . ?
N101 C123 N102 128.6(2) . . ?
N101 C123 C122 125.3(2) . . ?
N102 C123 C122 106.2(2) . . ?
C121 C122 C123 132.1(2) . . ?
C121 C122 C113 120.4(2) . . ?
C113 C122 C123 107.5(2) . . ?
C121 C120 C115 119.6(2) . . ?
C119 C120 C121 122.4(2) . . ?
C119 C120 C115 118.0(2) . . ?
C118 C119 C120 121.3(3) . . ?
C119 C118 C117 120.5(3) . . ?
C116 C117 C118 120.4(3) . . ?
C117 C116 C115 121.4(3) . . ?
C114 C115 C120 119.4(2) . . ?
C114 C115 C116 122.2(2) . . ?
C116 C115 C120 118.4(2) . . ?
C114 C113 C122 121.7(2) . . ?
C114 C113 C112 130.4(2) . . ?
C122 C113 C112 107.8(2) . . ?
N102 C112 C113 106.4(2) . . ?
N103 C112 N102 129.2(2) . . ?
N103 C112 C113 124.4(2) . . ?
N103 C111 N104 128.2(2) . . ?
N103 C111 C110 125.2(2) . . ?
N104 C111 C110 106.5(2) . . ?
C109 C110 C111 132.8(2) . . ?
C109 C110 C3AA 119.9(2) . . ?
C111 C110 C3AA 107.3(2) . . ?
C109 C108 C107 122.3(3) . . ?
C109 C108 C103 119.9(2) . . ?
C107 C108 C103 117.8(2) . . ?
C106 C107 C108 122.0(3) . . ?
C107 C106 C105 120.1(3) . . ?
C104 C105 C106 120.4(3) . . ?
C105 C104 C103 121.4(3) . . ?
C102 C103 C108 119.9(2) . . ?
C102 C103 C104 121.9(2) . . ?
C104 C103 C108 118.2(2) . . ?
C102 C3AA C110 120.4(2) . . ?
C102 C3AA C101 132.5(2) . . ?
C101 C3AA C110 107.1(2) . . ?
N101 C101 C3AA 125.3(2) 3_566 . ?
N104 C101 N101 127.8(2) . 3_566 ?
N104 C101 C3AA 106.9(2) . . ?
N124 C124 Sn11 172.6(3) . . ?
N201 C201 C202 114.2(2) . . ?
O201 C202 C201 109.3(2) . . ?
O201 C203 C204 109.6(2) . . ?
O202 C204 C203 108.8(2) . . ?
O202 C205 C206 109.4(2) . . ?
N202 C206 C205 114.5(2) . . ?
N201 C207 C208 113.4(3) . . ?
O203 C208 C207 108.9(3) . . ?
O203 C209 C210 110.0(3) . . ?
O204 C210 C209 109.9(3) . . ?
O204 C211 C212 109.5(2) . . ?
N202 C212 C211 113.7(2) . . ?
N201 C213 C214 114.8(3) . . ?
O205 C214 C213 109.9(2) . . ?
O205 C215 C216 109.6(2) . . ?
O206 C216 C215 109.4(2) . . ?
O206 C217 C218 108.8(2) . . ?
N202 C218 C217 113.6(2) . . ?

_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
;
####################################################################### 
# 
# 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_SnIm2Pc2cryptNa2C6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 1894958'
loop_
_audit_author_name
_audit_author_address
'Alexey V. Kuzmin'
;Institute of Solid State Physics RAS,  Chernogolovka, Moscow region, 142432 Russia
Russia
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'2(C19 H11 N6 Sn0.5), 2(C18 H36 N2 Na O6), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C86 H102 Cl4 N16 Na2 O12 Sn'
_chemical_formula_weight         1858.30
_chemical_oxdiff_formula         'C210  H0  N18  O12  Cl2  Sn1  Na2  '
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'
Na Na 0.0362 0.0249 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5732(3)
_cell_length_b                   14.8407(3)
_cell_length_c                   20.6425(3)
_cell_angle_alpha                101.949(2)
_cell_angle_beta                 90.676(1)
_cell_angle_gamma                101.671(2)
_cell_volume                     4270.73(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32501
_cell_measurement_temperature    121(6)
_cell_measurement_theta_max      29.9160
_cell_measurement_theta_min      1.8010
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1127
1 0 -1 0.1127
0 1 -1 0.0344
0 -1 1 0.0344
1 0 1 0.1192
-1 0 -1 0.1661
0 -1 -2 0.1686

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9996 -0.0000 0.9998 -0.0097 0.0579 0.0085
0.9996 0.0000 -0.9998 0.0097 -0.0579 -0.0085
0.0000 0.9996 -0.9996 0.0530 -0.0129 -0.0024
-0.0000 -0.9996 0.9996 -0.0530 0.0129 0.0024
0.9995 -0.0001 0.9994 -0.0135 -0.0314 0.0523
-0.9995 0.0001 -0.9994 0.0135 0.0314 -0.0523
0.0001 -0.9993 -1.9992 -0.0181 -0.0268 -0.0888

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.222
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      121(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -41.00   1.00   60.00    --  -13.66 123.00-130.48   29
  2  ω    -43.00  60.00   1.00   60.00    --  -13.66  57.00 150.00  103
  3  ω    -78.00  17.00   1.00   60.00    --  -13.66 -77.00 150.00   95
  4  ω    -80.00  10.00   1.00   60.00    --  -13.66 -57.00   0.00   90
  5  ω    -33.00  57.00   1.00   60.00    --  -13.66  37.00  60.00   90
  6  ω    -67.00 -42.00   1.00   60.00    --  -13.66 118.00 -16.25   25
  7  ω    -82.00   3.00   1.00   60.00    --  -13.66 -57.00-120.00   85
  8  ω    -48.00  24.00   1.00   60.00    --  -13.66  19.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018920000
_diffrn_orient_matrix_UB_12      0.0413635000
_diffrn_orient_matrix_UB_13      -0.0116412000
_diffrn_orient_matrix_UB_21      -0.0446465000
_diffrn_orient_matrix_UB_22      0.0003503000
_diffrn_orient_matrix_UB_23      0.0132462000
_diffrn_orient_matrix_UB_31      0.0219288000
_diffrn_orient_matrix_UB_32      0.0280148000
_diffrn_orient_matrix_UB_33      0.0304379000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18380
_reflns_number_total             22617
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         22617
_refine_ls_number_restraints     538
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.045
_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)+(0.0374P)²+2.4424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Na5-O502 \\sim Na5-O507
 with sigma of 0.02
 O502-C504 \\sim O507-C521
 with sigma of 0.02
 O502-C505 \\sim O507-C520
 with sigma of 0.02
 C503-C504 \\sim C503-C521
 with sigma of 0.02
 Na5-C504 \\sim Na5-C521
 with sigma of 0.04
 Na5-C505 \\sim Na5-C520
 with sigma of 0.04
 O502-C503 \\sim O507-C503
 with sigma of 0.04
 N502-C505 \\sim N502-C520
 with sigma of 0.04
 C504-C505 \\sim C521-C520
 with sigma of 0.04
 Cl81-C81 \\sim Cl1-C1
 with sigma of 0.02
 C81-C82 \\sim C1-C2
 with sigma of 0.02
 C81-C86 \\sim C1-C6
 with sigma of 0.02
 Cl82-C82 \\sim Cl2-C2
 with sigma of 0.02
 C82-C83 \\sim C2-C3
 with sigma of 0.02
 C83-C84 \\sim C3-C4
 with sigma of 0.02
 C84-C85 \\sim C4-C5
 with sigma of 0.02
 C85-C86 \\sim C5-C6
 with sigma of 0.02
 Cl81-C82 \\sim Cl1-C2
 with sigma of 0.04
 Cl81-C86 \\sim Cl1-C6
 with sigma of 0.04
 C81-Cl82 \\sim C1-Cl2
 with sigma of 0.04
 C81-C83 \\sim C1-C3
 with sigma of 0.04
 C81-C85 \\sim C1-C5
 with sigma of 0.04
 Cl82-C83 \\sim Cl2-C3
 with sigma of 0.04
 C82-C84 \\sim C2-C4
 with sigma of 0.04
 C82-C86 \\sim C2-C6
 with sigma of 0.04
 C83-C85 \\sim C3-C5
 with sigma of 0.04
 C84-C86 \\sim C4-C6
 with sigma of 0.04
 C506-C505 \\sim C520-C506
 with sigma of 0.02
3. Rigid bond restraints
 C81, C82, C83, C84, C85, C86, Cl81, Cl82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl81 \\sim Cl1 \\sim Cl2 \\sim Cl82: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C1 \\sim C2 \\sim
C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Cl91 \\sim Cl92 \\sim Cl71 \\sim Cl72: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim C75 \\sim C76: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
C510 \\sim C509 \\sim C520 \\sim C506 \\sim C505: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(O502) = Uanis(O507)
Uanis(C504) = Uanis(C521)
Uanis(C505) = Uanis(C520)
Uanis(O508) = Uanis(O503)
Uanis(O504) = Uanis(O509)
5. Same fragment restrains
{C81, C82, C83, C84, C85, C86, Cl81, Cl82} sigma for 1-2: 0.001, 1-3: 0.001
as
{C71, C72, C73, C74, C75, C76, Cl71, Cl72}
{C81, C82, C83, C84, C85, C86, Cl81, Cl82} sigma for 1-2: 0.001, 1-3: 0.001
as
{C91, C92, C93, C94, C95, C96, Cl91, Cl92}
{C81, C82, C83, C84, C85, C86, Cl81, Cl82} sigma for 1-2: 0.001, 1-3: 0.001
as
{C1, C2, C3, C4, C5, C6, Cl1, Cl2}
6. Others
 Sof(H50G)=Sof(H50H)=Sof(H50O)=Sof(H50P)=Sof(O507)=Sof(C520)=Sof(H52A)=
 Sof(H52B)=Sof(C521)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(O502)=Sof(H50E)=Sof(H50F)=Sof(C504)=Sof(H50I)=Sof(H50J)=Sof(C505)=
 Sof(H50K)=Sof(H50L)=Sof(H50M)=Sof(H50N)=FVAR(1)
 Sof(C91)=Sof(C92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=
 Sof(C96)=Sof(H96)=Sof(Cl91)=Sof(Cl92)=1-FVAR(2)
 Sof(C71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=
 Sof(C76)=Sof(H76)=Sof(Cl71)=Sof(Cl72)=FVAR(2)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(Cl1)=Sof(Cl2)=1-FVAR(3)
 Sof(C81)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=
 Sof(C86)=Sof(H86)=Sof(Cl81)=Sof(Cl82)=FVAR(3)
 Sof(H50U)=Sof(H50V)=Sof(H50Y)=Sof(H)=Sof(O508)=1-FVAR(4)
 Sof(O503)=Sof(H50S)=Sof(H50T)=Sof(H50W)=Sof(H50X)=FVAR(4)
 Sof(H51C)=Sof(H51D)=Sof(H51G)=Sof(H51H)=Sof(O509)=1-FVAR(5)
 Sof(O504)=Sof(H51A)=Sof(H51B)=Sof(H51E)=Sof(H51F)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C501(H50A,H50B), C502(H50C,H50D), C503(H50E,H50F), C503(H50G,H50H), C504(H50I,
 H50J), C505(H50K,H50L), C506(H50M,H50N), C506(H50O,H50P), C507(H50Q,H50R),
 C508(H50S,H50T), C508(H50U,H50V), C509(H50W,H50X), C509(H50Y,H), C510(H51A,
 H51B), C510(H51C,H51D), C511(H51E,H51F), C511(H51G,H51H), C512(H51I,H51J),
 C513(H51K,H51L), C514(H51M,H51N), C515(H51O,H51P), C516(H51Q,H51R), C517(H51S,
 H51T), C518(H51U,H51V), C520(H52A,H52B), C521(H52C,H52D), C601(H60A,H60B),
 C602(H60C,H60D), C603(H60E,H60F), C604(H60G,H60H), C605(H60I,H60J), C606(H60K,
 H60L), C607(H60M,H60N), C608(H60O,H60P), C609(H60Q,H60R), C610(H61A,H61B),
 C611(H61C,H61D), C612(H61E,H61F), C613(H61G,H61H), C614(H61I,H61J), C615(H61K,
 H61L), C616(H61M,H61N), C617(H61O,H61P), C618(H61Q,H61R)
7.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C201(H201), C202(H202), C203(H203), C304(H304),
 C305(H305), C306(H306), C307(H307), C312(H312), C313(H313), C314(H314),
 C315(H315), C401(H401), C402(H402), C403(H403), C83(H83), C84(H84), C85(H85),
 C86(H86), C73(H73), C74(H74), C75(H75), C76(H76), C93(H93), C94(H94), C95(H95),
  C96(H96), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.500000 0.000000 0.500000 0.01633(4) Uani 1 2 d S T P . .
N101 N 0.53420(9) 0.02659(10) 0.40841(7) 0.0179(3) Uani 1 1 d . . . . .
C101 C 0.48070(11) -0.01679(12) 0.35056(8) 0.0181(3) Uani 1 1 d . . . . .
N102 N 0.68694(9) 0.13808(10) 0.44139(7) 0.0195(3) Uani 1 1 d . . . . .
C102 C 0.53012(11) 0.01377(12) 0.29792(8) 0.0185(3) Uani 1 1 d . . . . .
N103 N 0.62081(9) 0.09325(10) 0.54092(7) 0.0188(3) Uani 1 1 d . . . . .
C103 C 0.51213(12) -0.00922(12) 0.22842(8) 0.0219(3) Uani 1 1 d . . . . .
H103 H 0.456582 -0.049492 0.209535 0.026 Uiso 1 1 calc R . . . .
N104 N 0.60585(9) 0.07820(10) 0.65579(7) 0.0184(3) Uani 1 1 d . . . . .
C104 C 0.57807(13) 0.02892(13) 0.18921(9) 0.0272(4) Uani 1 1 d . . . . .
H104 H 0.567346 0.013083 0.143363 0.033 Uiso 1 1 calc R . . . .
C105 C 0.66246(13) 0.09220(13) 0.21747(9) 0.0261(4) Uani 1 1 d . . . . .
H105 H 0.705982 0.116883 0.189763 0.031 Uiso 1 1 calc R . . . .
C106 C 0.68075(12) 0.11739(13) 0.28471(9) 0.0223(3) Uani 1 1 d . . . . .
H106 H 0.735509 0.159876 0.302716 0.027 Uiso 1 1 calc R . . . .
C107 C 0.61515(11) 0.07787(12) 0.32640(8) 0.0184(3) Uani 1 1 d . . . . .
C108 C 0.61587(11) 0.08457(12) 0.39578(8) 0.0184(3) Uani 1 1 d . . . . .
C109 C 0.68797(11) 0.14042(12) 0.50516(8) 0.0185(3) Uani 1 1 d . . . . .
C110 C 0.76485(11) 0.19437(12) 0.55376(8) 0.0191(3) Uani 1 1 d . . . . .
C111 C 0.84950(12) 0.25337(12) 0.54598(9) 0.0224(3) Uani 1 1 d . . . . .
H111 H 0.865730 0.265177 0.504635 0.027 Uiso 1 1 calc R . . . .
C112 C 0.90913(12) 0.29416(13) 0.60236(9) 0.0265(4) Uani 1 1 d . . . . .
H112 H 0.965460 0.334850 0.598606 0.032 Uiso 1 1 calc R . . . .
C113 C 0.88602(13) 0.27521(13) 0.66406(9) 0.0262(4) Uani 1 1 d . . . . .
H113 H 0.927106 0.303252 0.700813 0.031 Uiso 1 1 calc R . . . .
C114 C 0.80229(12) 0.21486(12) 0.67151(8) 0.0219(3) Uani 1 1 d . . . . .
H114 H 0.787376 0.201099 0.712556 0.026 Uiso 1 1 calc R . . . .
C115 C 0.74138(11) 0.17559(11) 0.61578(8) 0.0183(3) Uani 1 1 d . . . . .
C116 C 0.64935(11) 0.11046(11) 0.60797(8) 0.0179(3) Uani 1 1 d . . . . .
N201 N 0.57679(9) -0.11438(10) 0.48490(7) 0.0192(3) Uani 1 1 d . . . . .
C201 C 0.65339(12) -0.12005(13) 0.44885(9) 0.0240(4) Uani 1 1 d . . . . .
H201 H 0.677864 -0.075912 0.424127 0.029 Uiso 1 1 calc R . . . .
N202 N 0.69059(11) -0.19389(12) 0.45177(8) 0.0288(3) Uani 1 1 d . . . . .
C202 C 0.63356(13) -0.23932(13) 0.49275(9) 0.0261(4) Uani 1 1 d . . . . .
H202 H 0.641093 -0.294451 0.504888 0.031 Uiso 1 1 calc R . . . .
C203 C 0.56430(12) -0.19208(12) 0.51310(8) 0.0224(3) Uani 1 1 d . . . . .
H203 H 0.517220 -0.209220 0.540943 0.027 Uiso 1 1 calc R . . . .
Na5 Na 0.06091(5) 0.00851(5) 0.26622(3) 0.02311(14) Uani 1 1 d D . . . .
O501 O 0.14633(9) -0.11059(9) 0.19480(6) 0.0289(3) Uani 1 1 d . . . . .
N501 N 0.22817(10) 0.08934(11) 0.20903(8) 0.0272(3) Uani 1 1 d . . . . .
C501 C 0.25882(14) 0.01538(15) 0.16146(10) 0.0319(4) Uani 1 1 d . . . . .
H50A H 0.325067 0.035304 0.155034 0.038 Uiso 1 1 calc R . . . .
H50B H 0.224730 0.005806 0.119110 0.038 Uiso 1 1 calc R . . . .
O502 O -0.0500(3) -0.0908(3) 0.1789(2) 0.0289(4) Uani 0.331(2) 1 d D . . A 1
N502 N -0.10957(11) -0.06653(13) 0.31282(8) 0.0343(4) Uani 1 1 d D . . . .
C502 C 0.24287(14) -0.07656(14) 0.18451(10) 0.0316(4) Uani 1 1 d . . . . .
H50C H 0.264484 -0.123412 0.151658 0.038 Uiso 1 1 calc R . . . .
H50D H 0.279747 -0.067716 0.225621 0.038 Uiso 1 1 calc R . . . .
O503 O 0.03602(12) 0.11781(13) 0.19285(9) 0.0287(4) Uani 0.753(3) 1 d . . . A 1
C503 C 0.09132(16) -0.15322(15) 0.13464(10) 0.0356(5) Uani 1 1 d D . . . .
H50E H 0.111024 -0.210233 0.113175 0.043 Uiso 0.331(2) 1 calc R . . A 1
H50F H 0.098573 -0.110341 0.104519 0.043 Uiso 0.331(2) 1 calc R . . A 1
H50G H 0.080248 -0.105193 0.111771 0.043 Uiso 0.669(2) 1 calc R . . A 2
H50H H 0.124092 -0.194955 0.105754 0.043 Uiso 0.669(2) 1 calc R . . A 2
O504 O -0.01726(13) 0.13286(13) 0.32131(10) 0.0288(4) Uani 0.750(3) 1 d . . . A
1
C504 C -0.0187(5) -0.1780(5) 0.1542(4) 0.0315(7) Uani 0.331(2) 1 d D . . A 1
H50I H -0.057651 -0.214410 0.115424 0.038 Uiso 0.331(2) 1 calc R . . A 1
H50J H -0.024178 -0.215341 0.187917 0.038 Uiso 0.331(2) 1 calc R . . A 1
O505 O 0.18392(9) 0.11513(9) 0.35065(7) 0.0288(3) Uani 1 1 d . . . . .
C505 C -0.1463(4) -0.1013(5) 0.1947(3) 0.0401(6) Uani 0.331(2) 1 d D U . A 1
H50K H -0.166398 -0.044492 0.189853 0.048 Uiso 0.331(2) 1 calc R . . A 1
H50L H -0.182271 -0.152668 0.161426 0.048 Uiso 0.331(2) 1 calc R . . A 1
O506 O 0.06777(9) -0.04067(9) 0.37587(6) 0.0273(3) Uani 1 1 d . . . . .
C506 C -0.17066(16) -0.1174(2) 0.25397(13) 0.0566(7) Uani 1 1 d D U . . .
H50M H -0.176761 -0.184275 0.251874 0.068 Uiso 0.331(2) 1 calc R . . A 1
H50N H -0.232470 -0.103558 0.261098 0.068 Uiso 0.331(2) 1 calc R . . A 1
H50O H -0.227077 -0.152637 0.268774 0.068 Uiso 0.669(2) 1 calc R . . A 2
H50P H -0.189363 -0.071298 0.232351 0.068 Uiso 0.669(2) 1 calc R . . A 2
O507 O -0.04148(14) -0.13744(16) 0.19011(11) 0.0289(4) Uani 0.669(2) 1 d D . .
A 2
C507 C 0.20669(14) 0.16273(14) 0.17645(11) 0.0339(4) Uani 1 1 d . . . . .
H50Q H 0.248576 0.169702 0.140818 0.041 Uiso 1 1 calc R . . . .
H50R H 0.217724 0.222382 0.208315 0.041 Uiso 1 1 calc R . . . .
C508 C 0.10746(14) 0.13953(17) 0.14898(11) 0.0357(5) Uani 1 1 d . . . . .
H50S H 0.096210 0.192565 0.131689 0.043 Uiso 0.753(3) 1 calc R . . A 1
H50T H 0.100888 0.086234 0.111763 0.043 Uiso 0.753(3) 1 calc R . . A 1
H50U H 0.084850 0.073435 0.128813 0.043 Uiso 0.247(3) 1 calc R . . A 2
H50V H 0.094553 0.179325 0.119653 0.043 Uiso 0.247(3) 1 calc R . . A 2
C509 C 0.00500(16) 0.20084(16) 0.22781(12) 0.0410(5) Uani 1 1 d . U . . .
H50W H -0.027361 0.226226 0.196734 0.049 Uiso 0.753(3) 1 calc R . . A 1
H50X H 0.058916 0.248723 0.248103 0.049 Uiso 0.753(3) 1 calc R . . A 1
H50Y H -0.031300 0.181924 0.185746 0.049 Uiso 0.247(3) 1 calc R . . A 2
H H 0.024244 0.268939 0.236948 0.049 Uiso 0.247(3) 1 calc R . . A 2
C510 C -0.05806(18) 0.1763(2) 0.27896(14) 0.0526(6) Uani 1 1 d . U . . .
H51A H -0.074478 0.232968 0.304310 0.063 Uiso 0.750(3) 1 calc R . . A 1
H51B H -0.115384 0.134456 0.257997 0.063 Uiso 0.750(3) 1 calc R . . A 1
H51C H -0.040935 0.227056 0.317761 0.063 Uiso 0.250(3) 1 calc R . . A 2
H51D H -0.120476 0.178560 0.263464 0.063 Uiso 0.250(3) 1 calc R . . A 2
C511 C -0.07904(16) 0.10194(16) 0.36996(11) 0.0402(5) Uani 1 1 d . . . . .
H51E H -0.113349 0.150992 0.385984 0.048 Uiso 0.750(3) 1 calc R . . A 1
H51F H -0.040315 0.097364 0.407206 0.048 Uiso 0.750(3) 1 calc R . . A 1
H51G H -0.105510 0.153460 0.393602 0.048 Uiso 0.250(3) 1 calc R . . A 2
H51H H -0.023214 0.096818 0.393811 0.048 Uiso 0.250(3) 1 calc R . . A 2
C512 C -0.14928(15) 0.01058(17) 0.34987(12) 0.0409(5) Uani 1 1 d . . . . .
H51I H -0.175779 -0.007335 0.389383 0.049 Uiso 1 1 calc R . . . .
H51J H -0.199954 0.019930 0.322790 0.049 Uiso 1 1 calc R . . . .
C513 C 0.29804(13) 0.13021(15) 0.26511(11) 0.0335(4) Uani 1 1 d . . . . .
H51K H 0.347621 0.176071 0.251974 0.040 Uiso 1 1 calc R . . . .
H51L H 0.325931 0.080777 0.276017 0.040 Uiso 1 1 calc R . . . .
C514 C 0.25532(15) 0.17719(14) 0.32565(11) 0.0366(5) Uani 1 1 d . . . . .
H51M H 0.304527 0.205237 0.360218 0.044 Uiso 1 1 calc R . . . .
H51N H 0.229052 0.227634 0.314772 0.044 Uiso 1 1 calc R . . . .
C515 C 0.21957(13) 0.05361(14) 0.38462(9) 0.0280(4) Uani 1 1 d . . . . .
H51O H 0.272371 0.088535 0.414722 0.034 Uiso 1 1 calc R . . . .
H51P H 0.240314 0.004590 0.353130 0.034 Uiso 1 1 calc R . . . .
C516 C 0.14155(14) 0.01165(15) 0.42213(9) 0.0303(4) Uani 1 1 d . . . . .
H51Q H 0.162935 -0.029192 0.447428 0.036 Uiso 1 1 calc R . . . .
H51R H 0.119894 0.060975 0.452721 0.036 Uiso 1 1 calc R . . . .
C517 C -0.01226(15) -0.08182(15) 0.40657(10) 0.0340(4) Uani 1 1 d . . . . .
H51S H -0.033791 -0.033477 0.438175 0.041 Uiso 1 1 calc R . . . .
H51T H 0.003795 -0.127133 0.430165 0.041 Uiso 1 1 calc R . . . .
C518 C -0.08834(15) -0.12996(15) 0.35373(12) 0.0400(5) Uani 1 1 d . . . . .
H51U H -0.068927 -0.182985 0.325619 0.048 Uiso 1 1 calc R . . . .
H51V H -0.144730 -0.154193 0.374490 0.048 Uiso 1 1 calc R . . . .
C520 C -0.1323(2) -0.1806(2) 0.20603(17) 0.0401(6) Uani 0.669(2) 1 d D U . A 2
H52A H -0.173520 -0.200733 0.166161 0.048 Uiso 0.669(2) 1 calc R . . A 2
H52B H -0.128262 -0.235914 0.223092 0.048 Uiso 0.669(2) 1 calc R . . A 2
C521 C 0.0046(3) -0.2050(2) 0.15069(18) 0.0315(7) Uani 0.669(2) 1 d D . . A 2
H52C H 0.015292 -0.251064 0.175496 0.038 Uiso 0.669(2) 1 calc R . . A 2
H52D H -0.033548 -0.237632 0.110650 0.038 Uiso 0.669(2) 1 calc R . . A 2
Sn3 Sn 0.000000 0.500000 0.000000 0.01407(4) Uani 1 2 d S T P . .
N301 N -0.11453(9) 0.40307(9) -0.04825(6) 0.0165(3) Uani 1 1 d . . . . .
C301 C -0.18884(11) 0.36090(11) -0.01558(8) 0.0155(3) Uani 1 1 d . . . . .
N302 N -0.19413(9) 0.35881(9) 0.04726(6) 0.0164(3) Uani 1 1 d . . . . .
C302 C -0.12433(11) 0.40604(11) 0.09603(8) 0.0160(3) Uani 1 1 d . . . . .
N303 N -0.04499(9) 0.47103(9) 0.08890(6) 0.0163(3) Uani 1 1 d . . . . .
C303 C -0.12522(11) 0.40010(11) 0.16329(8) 0.0162(3) Uani 1 1 d . . . . .
N304 N 0.09247(9) 0.56868(9) 0.15971(6) 0.0167(3) Uani 1 1 d . . . . .
C304 C -0.18918(11) 0.34758(12) 0.19963(8) 0.0185(3) Uani 1 1 d . . . . .
H304 H -0.241780 0.304627 0.178389 0.022 Uiso 1 1 calc R . . . .
C305 C -0.17204(12) 0.36129(13) 0.26657(8) 0.0224(3) Uani 1 1 d . . . . .
H305 H -0.214687 0.328675 0.291136 0.027 Uiso 1 1 calc R . . . .
C306 C -0.09024(12) 0.42448(13) 0.29946(8) 0.0224(3) Uani 1 1 d . . . . .
H306 H -0.080299 0.431818 0.345007 0.027 Uiso 1 1 calc R . . . .
C307 C -0.02597(12) 0.47461(12) 0.26558(8) 0.0202(3) Uani 1 1 d . . . . .
H307 H 0.027807 0.514773 0.287485 0.024 Uiso 1 1 calc R . . . .
C308 C -0.04293(11) 0.46413(11) 0.19643(8) 0.0168(3) Uani 1 1 d . . . . .
C309 C 0.00629(11) 0.50672(11) 0.14863(8) 0.0162(3) Uani 1 1 d . . . . .
C310 C 0.14028(11) 0.60451(11) 0.11505(8) 0.0153(3) Uani 1 1 d . . . . .
C311 C 0.23677(11) 0.66086(11) 0.12645(8) 0.0162(3) Uani 1 1 d . . . . .
C312 C 0.29694(11) 0.68980(11) 0.18311(8) 0.0187(3) Uani 1 1 d . . . . .
H312 H 0.278004 0.674615 0.223078 0.022 Uiso 1 1 calc R . . . .
C313 C 0.38602(12) 0.74200(12) 0.17817(8) 0.0214(3) Uani 1 1 d . . . . .
H313 H 0.426943 0.762941 0.215632 0.026 Uiso 1 1 calc R . . . .
C314 C 0.41539(12) 0.76365(12) 0.11818(9) 0.0220(3) Uani 1 1 d . . . . .
H314 H 0.475559 0.798532 0.116138 0.026 Uiso 1 1 calc R . . . .
C315 C 0.35557(11) 0.73362(12) 0.06113(8) 0.0197(3) Uani 1 1 d . . . . .
H315 H 0.375115 0.747623 0.020961 0.024 Uiso 1 1 calc R . . . .
C316 C 0.26619(11) 0.68232(11) 0.06606(8) 0.0160(3) Uani 1 1 d . . . . .
N401 N -0.08486(9) 0.60713(10) 0.00691(7) 0.0179(3) Uani 1 1 d . . . . .
C401 C -0.07236(13) 0.68211(12) -0.02210(9) 0.0242(4) Uani 1 1 d . . . . .
H401 H -0.021172 0.698004 -0.047025 0.029 Uiso 1 1 calc R . . . .
N402 N -0.13973(12) 0.73115(11) -0.01187(8) 0.0294(3) Uani 1 1 d . . . . .
C402 C -0.20007(13) 0.68437(13) 0.02632(9) 0.0247(4) Uani 1 1 d . . . . .
H402 H -0.255008 0.701483 0.042023 0.030 Uiso 1 1 calc R . . . .
C403 C -0.16753(12) 0.60893(12) 0.03787(8) 0.0214(3) Uani 1 1 d . . . . .
H403 H -0.196282 0.566189 0.062407 0.026 Uiso 1 1 calc R . . . .
Na6 Na 0.45476(5) 0.47476(5) 0.24767(3) 0.02077(14) Uani 1 1 d . . . . .
O601 O 0.47111(8) 0.30356(9) 0.21809(6) 0.0238(3) Uani 1 1 d . . . . .
N601 N 0.52204(10) 0.41176(10) 0.11506(7) 0.0216(3) Uani 1 1 d . . . . .
C601 C 0.53706(13) 0.31587(13) 0.11078(9) 0.0252(4) Uani 1 1 d . . . . .
H60A H 0.600081 0.319075 0.128077 0.030 Uiso 1 1 calc R . . . .
H60B H 0.531539 0.283085 0.064637 0.030 Uiso 1 1 calc R . . . .
O602 O 0.52220(10) 0.41121(10) 0.33817(6) 0.0324(3) Uani 1 1 d . . . . .
N602 N 0.39648(11) 0.52969(11) 0.36390(7) 0.0269(3) Uani 1 1 d . . . . .
C602 C 0.46689(12) 0.26107(12) 0.14933(9) 0.0243(4) Uani 1 1 d . . . . .
H60C H 0.404168 0.255672 0.130578 0.029 Uiso 1 1 calc R . . . .
H60D H 0.478448 0.197955 0.144396 0.029 Uiso 1 1 calc R . . . .
O603 O 0.35354(8) 0.48452(8) 0.15301(6) 0.0209(2) Uani 1 1 d . . . . .
C603 C 0.54980(14) 0.28963(15) 0.25384(10) 0.0334(4) Uani 1 1 d . . . . .
H60E H 0.607308 0.327366 0.242428 0.040 Uiso 1 1 calc R . . . .
H60F H 0.554269 0.223931 0.242682 0.040 Uiso 1 1 calc R . . . .
O604 O 0.27378(9) 0.41844(9) 0.25788(6) 0.0250(3) Uani 1 1 d . . . . .
C604 C 0.53607(14) 0.31818(15) 0.32563(10) 0.0333(4) Uani 1 1 d . . . . .
H60G H 0.481926 0.276516 0.337865 0.040 Uiso 1 1 calc R . . . .
H60H H 0.590798 0.314721 0.351458 0.040 Uiso 1 1 calc R . . . .
O605 O 0.61970(9) 0.56111(9) 0.22393(6) 0.0251(3) Uani 1 1 d . . . . .
C605 C 0.50606(16) 0.44487(16) 0.40569(9) 0.0368(5) Uani 1 1 d . . . . .
H60I H 0.563308 0.454687 0.432997 0.044 Uiso 1 1 calc R . . . .
H60J H 0.458361 0.399218 0.420758 0.044 Uiso 1 1 calc R . . . .
O606 O 0.49352(9) 0.65158(9) 0.29032(6) 0.0245(3) Uani 1 1 d . . . . .
C606 C 0.47432(15) 0.53564(16) 0.41130(9) 0.0347(5) Uani 1 1 d . . . . .
H60K H 0.454912 0.554986 0.455936 0.042 Uiso 1 1 calc R . . . .
H60L H 0.526822 0.583688 0.404181 0.042 Uiso 1 1 calc R . . . .
C607 C 0.44693(13) 0.41351(13) 0.06766(8) 0.0236(4) Uani 1 1 d . . . . .
H60M H 0.401800 0.354072 0.060083 0.028 Uiso 1 1 calc R . . . .
H60N H 0.473366 0.420730 0.025667 0.028 Uiso 1 1 calc R . . . .
C608 C 0.39736(13) 0.49326(13) 0.09274(8) 0.0234(4) Uani 1 1 d . . . . .
H60O H 0.442456 0.552678 0.099781 0.028 Uiso 1 1 calc R . . . .
H60P H 0.350270 0.493937 0.059340 0.028 Uiso 1 1 calc R . . . .
C609 C 0.26532(12) 0.41884(13) 0.14303(9) 0.0231(4) Uani 1 1 d . . . . .
H60Q H 0.275298 0.354951 0.130993 0.028 Uiso 1 1 calc R . . . .
H60R H 0.227788 0.429804 0.107460 0.028 Uiso 1 1 calc R . . . .
C610 C 0.21585(12) 0.43204(13) 0.20615(9) 0.0243(4) Uani 1 1 d . . . . .
H61A H 0.203181 0.494987 0.216929 0.029 Uiso 1 1 calc R . . . .
H61B H 0.156475 0.387044 0.201195 0.029 Uiso 1 1 calc R . . . .
C611 C 0.23639(14) 0.44246(16) 0.32131(9) 0.0317(4) Uani 1 1 d . . . . .
H61C H 0.186362 0.391456 0.327594 0.038 Uiso 1 1 calc R . . . .
H61D H 0.210800 0.498557 0.324255 0.038 Uiso 1 1 calc R . . . .
C612 C 0.31433(14) 0.45992(16) 0.37394(9) 0.0332(4) Uani 1 1 d . . . . .
H61E H 0.290769 0.481334 0.416932 0.040 Uiso 1 1 calc R . . . .
H61F H 0.333281 0.401017 0.374325 0.040 Uiso 1 1 calc R . . . .
C613 C 0.60966(13) 0.47725(13) 0.10758(9) 0.0264(4) Uani 1 1 d . . . . .
H61G H 0.594960 0.530534 0.092304 0.032 Uiso 1 1 calc R . . . .
H61H H 0.645845 0.445663 0.074457 0.032 Uiso 1 1 calc R . . . .
C614 C 0.66761(12) 0.51205(14) 0.17272(9) 0.0279(4) Uani 1 1 d . . . . .
H61I H 0.683927 0.458663 0.186922 0.034 Uiso 1 1 calc R . . . .
H61J H 0.725496 0.553642 0.165877 0.034 Uiso 1 1 calc R . . . .
C615 C 0.61593(14) 0.65379(13) 0.21695(10) 0.0289(4) Uani 1 1 d . . . . .
H61K H 0.572712 0.651022 0.180146 0.035 Uiso 1 1 calc R . . . .
H61L H 0.677525 0.686978 0.208360 0.035 Uiso 1 1 calc R . . . .
C616 C 0.58332(13) 0.70395(13) 0.28032(9) 0.0287(4) Uani 1 1 d . . . . .
H61M H 0.627073 0.707769 0.317060 0.034 Uiso 1 1 calc R . . . .
H61N H 0.579196 0.767387 0.277320 0.034 Uiso 1 1 calc R . . . .
C617 C 0.45665(15) 0.69322(14) 0.35029(9) 0.0326(4) Uani 1 1 d . . . . .
H61O H 0.436311 0.749752 0.345051 0.039 Uiso 1 1 calc R . . . .
H61P H 0.504598 0.710351 0.386222 0.039 Uiso 1 1 calc R . . . .
C618 C 0.37490(15) 0.62264(15) 0.36579(10) 0.0340(4) Uani 1 1 d . . . . .
H61Q H 0.355018 0.646550 0.409555 0.041 Uiso 1 1 calc R . . . .
H61R H 0.322956 0.615754 0.334095 0.041 Uiso 1 1 calc R . . . .
C81 C 0.7197(2) 0.05531(19) 0.0323(4) 0.0357(8) Uani 0.559(5) 1 d D U . B 1
C82 C 0.7269(2) -0.03760(19) 0.0261(5) 0.0355(8) Uani 0.559(5) 1 d D U . B 1
C83 C 0.8143(2) -0.0605(2) 0.0249(2) 0.0382(8) Uani 0.559(5) 1 d D U . B 1
H83 H 0.819440 -0.123229 0.017317 0.046 Uiso 0.559(5) 1 calc R . . B 1
C84 C 0.8940(2) 0.0103(2) 0.0351(3) 0.0497(9) Uani 0.559(5) 1 d D U . B 1
H84 H 0.952759 -0.004421 0.037893 0.060 Uiso 0.559(5) 1 calc R . . B 1
C85 C 0.8867(2) 0.1026(2) 0.0411(3) 0.0536(10) Uani 0.559(5) 1 d D U . B 1
H85 H 0.940691 0.149825 0.046684 0.064 Uiso 0.559(5) 1 calc R . . B 1
C86 C 0.7998(2) 0.12545(19) 0.0390(3) 0.0450(9) Uani 0.559(5) 1 d D U . B 1
H86 H 0.795028 0.187738 0.042050 0.054 Uiso 0.559(5) 1 calc R . . B 1
Cl81 Cl 0.61122(19) 0.0835(2) 0.02548(17) 0.0676(8) Uani 0.559(5) 1 d D U . B 1
Cl82 Cl 0.62724(18) -0.12795(19) 0.0128(3) 0.0417(6) Uani 0.559(5) 1 d D U . B
1
C71 C 0.80383(14) 0.57717(13) 0.44424(10) 0.0299(4) Uani 0.8464(15) 1 d D U . C
1
C72 C 0.82761(15) 0.50669(12) 0.47120(10) 0.0294(5) Uani 0.8464(15) 1 d D U . C
1
C73 C 0.89085(15) 0.52959(15) 0.52561(11) 0.0348(5) Uani 0.8464(15) 1 d D U . C
1
H73 H 0.908420 0.482275 0.543114 0.042 Uiso 0.8464(15) 1 calc R . . C 1
C74 C 0.92764(17) 0.62292(16) 0.55372(12) 0.0416(6) Uani 0.8464(15) 1 d D U . C
1
H74 H 0.971420 0.638519 0.589519 0.050 Uiso 0.8464(15) 1 calc R . . C 1
C75 C 0.89985(17) 0.69301(15) 0.52902(12) 0.0427(6) Uani 0.8464(15) 1 d D U . C
1
H75 H 0.922252 0.755753 0.549700 0.051 Uiso 0.8464(15) 1 calc R . . C 1
C76 C 0.8389(2) 0.67071(14) 0.47376(14) 0.0371(5) Uani 0.8464(15) 1 d D U . C 1
H76 H 0.821532 0.718234 0.456413 0.045 Uiso 0.8464(15) 1 calc R . . C 1
Cl71 Cl 0.72865(4) 0.55049(5) 0.37439(3) 0.03883(18) Uani 0.8464(15) 1 d D U .
C 1
Cl72 Cl 0.77517(9) 0.38863(7) 0.44097(6) 0.0356(2) Uani 0.8464(15) 1 d D U . C
1
C91 C 0.8643(6) 0.5444(3) 0.4995(4) 0.0342(11) Uani 0.1536(15) 1 d D U . C 2
C92 C 0.8007(7) 0.4895(3) 0.4495(4) 0.0345(13) Uani 0.1536(15) 1 d D U . C 2
C93 C 0.7621(7) 0.5309(4) 0.4048(4) 0.0334(14) Uani 0.1536(15) 1 d D U . C 2
H93 H 0.721432 0.493889 0.369908 0.040 Uiso 0.1536(15) 1 calc R . . C 2
C94 C 0.7841(7) 0.6275(4) 0.4121(4) 0.0377(13) Uani 0.1536(15) 1 d D U . C 2
H94 H 0.759554 0.655551 0.381461 0.045 Uiso 0.1536(15) 1 calc R . . C 2
C95 C 0.8423(11) 0.6825(3) 0.4646(6) 0.0375(12) Uani 0.1536(15) 1 d D U . C 2
H95 H 0.852821 0.747808 0.471386 0.045 Uiso 0.1536(15) 1 calc R . . C 2
C96 C 0.8850(8) 0.6413(3) 0.5072(4) 0.0412(12) Uani 0.1536(15) 1 d D U . C 2
H96 H 0.927561 0.678403 0.540952 0.049 Uiso 0.1536(15) 1 calc R . . C 2
Cl91 Cl 0.9123(3) 0.4939(3) 0.55630(18) 0.0516(12) Uani 0.1536(15) 1 d D U . C
2
Cl92 Cl 0.7676(8) 0.3680(3) 0.4417(5) 0.066(2) Uani 0.1536(15) 1 d D U . C 2
C1 C 0.7073(3) 0.0453(2) 0.0273(5) 0.0350(9) Uani 0.441(5) 1 d D U . B 2
C2 C 0.7212(3) -0.0436(2) 0.0292(6) 0.0357(9) Uani 0.441(5) 1 d D U . B 2
C3 C 0.8074(3) -0.0546(3) 0.0513(3) 0.0452(10) Uani 0.441(5) 1 d D U . B 2
H3 H 0.816308 -0.113997 0.054176 0.054 Uiso 0.441(5) 1 calc R . . B 2
C4 C 0.8800(3) 0.0230(3) 0.0691(4) 0.0531(10) Uani 0.441(5) 1 d D U . B 2
H4 H 0.938927 0.015421 0.081851 0.064 Uiso 0.441(5) 1 calc R . . B 2
C5 C 0.8656(3) 0.1114(3) 0.0680(3) 0.0511(11) Uani 0.441(5) 1 d D U . B 2
H5 H 0.914813 0.163459 0.080195 0.061 Uiso 0.441(5) 1 calc R . . B 2
C6 C 0.7787(3) 0.1233(2) 0.0488(4) 0.0434(10) Uani 0.441(5) 1 d D U . B 2
H6 H 0.768131 0.183437 0.050399 0.052 Uiso 0.441(5) 1 calc R . . B 2
Cl1 Cl 0.5977(2) 0.0609(3) 0.00551(18) 0.0651(9) Uani 0.441(5) 1 d D U . B 2
Cl2 Cl 0.6289(3) -0.1416(2) 0.0108(4) 0.0488(9) Uani 0.441(5) 1 d D U . B 2
O508 O 0.0763(4) 0.1685(4) 0.2203(3) 0.0287(4) Uani 0.247(3) 1 d . . . A 2
O509 O -0.0656(4) 0.1035(4) 0.2983(3) 0.0288(4) Uani 0.250(3) 1 d . . . A 2


_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 N101 2.0568(13) . ?
Sn1 N101 2.0568(13) 2_656 ?
Sn1 N103 2.0551(13) . ?
Sn1 N103 2.0551(13) 2_656 ?
Sn1 N201 2.1883(14) 2_656 ?
Sn1 N201 2.1883(14) . ?
N101 C101 1.380(2) . ?
N101 C108 1.382(2) . ?
C101 C102 1.413(2) . ?
C101 N104 1.386(2) 2_656 ?
N102 C108 1.387(2) . ?
N102 C109 1.309(2) . ?
C102 C103 1.413(2) . ?
C102 C107 1.435(2) . ?
N103 C109 1.395(2) . ?
N103 C116 1.397(2) . ?
C103 H103 0.9300 . ?
C103 C104 1.374(3) . ?
N104 C116 1.301(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.423(3) . ?
C105 H105 0.9300 . ?
C105 C106 1.369(2) . ?
C106 H106 0.9300 . ?
C106 C107 1.414(2) . ?
C107 C108 1.415(2) . ?
C109 C110 1.477(2) . ?
C110 C111 1.393(2) . ?
C110 C115 1.398(2) . ?
C111 H111 0.9300 . ?
C111 C112 1.396(2) . ?
C112 H112 0.9300 . ?
C112 C113 1.391(3) . ?
C113 H113 0.9300 . ?
C113 C114 1.391(2) . ?
C114 H114 0.9300 . ?
C114 C115 1.393(2) . ?
C115 C116 1.471(2) . ?
N201 C201 1.356(2) . ?
N201 C203 1.378(2) . ?
C201 H201 0.9300 . ?
C201 N202 1.329(2) . ?
N202 C202 1.374(3) . ?
C202 H202 0.9300 . ?
C202 C203 1.364(2) . ?
C203 H203 0.9300 . ?
Na5 O501 2.5887(15) . ?
Na5 N501 2.8715(17) . ?
Na5 O502 2.429(4) . ?
Na5 N502 2.7783(18) . ?
Na5 O503 2.5098(19) . ?
Na5 O504 2.4512(18) . ?
Na5 O505 2.5281(14) . ?
Na5 O506 2.5247(15) . ?
Na5 O507 2.572(2) . ?
Na5 O508 2.704(5) . ?
Na5 O509 2.553(5) . ?
O501 C502 1.429(2) . ?
O501 C503 1.425(2) . ?
N501 C501 1.460(3) . ?
N501 C507 1.474(2) . ?
N501 C513 1.475(2) . ?
C501 H50A 0.9700 . ?
C501 H50B 0.9700 . ?
C501 C502 1.512(3) . ?
O502 C504 1.454(7) . ?
O502 C505 1.430(7) . ?
N502 C506 1.470(3) . ?
N502 C512 1.465(3) . ?
N502 C518 1.461(3) . ?
C502 H50C 0.9700 . ?
C502 H50D 0.9700 . ?
O503 C508 1.420(3) . ?
O503 C509 1.452(3) . ?
C503 H50E 0.9700 . ?
C503 H50F 0.9700 . ?
C503 H50G 0.9700 . ?
C503 H50H 0.9700 . ?
C503 C504 1.645(8) . ?
C503 C521 1.422(4) . ?
O504 C510 1.382(3) . ?
O504 C511 1.440(3) . ?
C504 H50I 0.9700 . ?
C504 H50J 0.9700 . ?
O505 C514 1.421(3) . ?
O505 C515 1.429(2) . ?
C505 H50K 0.9700 . ?
C505 H50L 0.9700 . ?
C505 C506 1.333(7) . ?
O506 C516 1.415(2) . ?
O506 C517 1.423(2) . ?
C506 H50M 0.9700 . ?
C506 H50N 0.9700 . ?
C506 H50O 0.9700 . ?
C506 H50P 0.9700 . ?
C506 C520 1.418(4) . ?
O507 C520 1.423(4) . ?
O507 C521 1.437(4) . ?
C507 H50Q 0.9700 . ?
C507 H50R 0.9700 . ?
C507 C508 1.493(3) . ?
C508 H50S 0.9700 . ?
C508 H50T 0.9700 . ?
C508 H50U 0.9700 . ?
C508 H50V 0.9700 . ?
C508 O508 1.546(6) . ?
C509 H50W 0.9700 . ?
C509 H50X 0.9700 . ?
C509 H50Y 0.9700 . ?
C509 H 0.9700 . ?
C509 C510 1.462(3) . ?
C509 O508 1.229(6) . ?
C510 H51A 0.9700 . ?
C510 H51B 0.9700 . ?
C510 H51C 0.9700 . ?
C510 H51D 0.9700 . ?
C510 O509 1.213(6) . ?
C511 H51E 0.9700 . ?
C511 H51F 0.9700 . ?
C511 H51G 0.9700 . ?
C511 H51H 0.9700 . ?
C511 C512 1.501(3) . ?
C511 O509 1.498(6) . ?
C512 H51I 0.9700 . ?
C512 H51J 0.9700 . ?
C513 H51K 0.9700 . ?
C513 H51L 0.9700 . ?
C513 C514 1.506(3) . ?
C514 H51M 0.9700 . ?
C514 H51N 0.9700 . ?
C515 H51O 0.9700 . ?
C515 H51P 0.9700 . ?
C515 C516 1.488(3) . ?
C516 H51Q 0.9700 . ?
C516 H51R 0.9700 . ?
C517 H51S 0.9700 . ?
C517 H51T 0.9700 . ?
C517 C518 1.503(3) . ?
C518 H51U 0.9700 . ?
C518 H51V 0.9700 . ?
C520 H52A 0.9700 . ?
C520 H52B 0.9700 . ?
C521 H52C 0.9700 . ?
C521 H52D 0.9700 . ?
Sn3 N301 2.0599(13) 2_565 ?
Sn3 N301 2.0599(13) . ?
Sn3 N303 2.0551(13) . ?
Sn3 N303 2.0550(13) 2_565 ?
Sn3 N401 2.1871(13) 2_565 ?
Sn3 N401 2.1871(13) . ?
N301 C301 1.392(2) . ?
N301 C310 1.400(2) 2_565 ?
C301 N302 1.307(2) . ?
C301 C316 1.473(2) 2_565 ?
N302 C302 1.391(2) . ?
C302 N303 1.379(2) . ?
C302 C303 1.409(2) . ?
N303 C309 1.3809(19) . ?
C303 C304 1.415(2) . ?
C303 C308 1.435(2) . ?
N304 C309 1.383(2) . ?
N304 C310 1.299(2) . ?
C304 H304 0.9300 . ?
C304 C305 1.367(2) . ?
C305 H305 0.9300 . ?
C305 C306 1.423(2) . ?
C306 H306 0.9300 . ?
C306 C307 1.367(2) . ?
C307 H307 0.9300 . ?
C307 C308 1.417(2) . ?
C308 C309 1.407(2) . ?
C310 C311 1.472(2) . ?
C311 C312 1.392(2) . ?
C311 C316 1.401(2) . ?
C312 H312 0.9300 . ?
C312 C313 1.387(2) . ?
C313 H313 0.9300 . ?
C313 C314 1.393(2) . ?
C314 H314 0.9300 . ?
C314 C315 1.395(2) . ?
C315 H315 0.9300 . ?
C315 C316 1.386(2) . ?
N401 C401 1.351(2) . ?
N401 C403 1.373(2) . ?
C401 H401 0.9300 . ?
C401 N402 1.330(2) . ?
N402 C402 1.368(3) . ?
C402 H402 0.9300 . ?
C402 C403 1.363(2) . ?
C403 H403 0.9300 . ?
Na6 O601 2.5477(14) . ?
Na6 N601 2.9501(15) . ?
Na6 O602 2.5311(14) . ?
Na6 N602 2.5809(16) . ?
Na6 O603 2.4801(13) . ?
Na6 O604 2.6255(14) . ?
Na6 O605 2.5889(14) . ?
Na6 O606 2.5322(14) . ?
O601 C602 1.424(2) . ?
O601 C603 1.429(2) . ?
N601 C601 1.468(2) . ?
N601 C607 1.467(2) . ?
N601 C613 1.471(2) . ?
C601 H60A 0.9700 . ?
C601 H60B 0.9700 . ?
C601 C602 1.514(2) . ?
O602 C604 1.407(2) . ?
O602 C605 1.419(2) . ?
N602 C606 1.466(2) . ?
N602 C612 1.464(3) . ?
N602 C618 1.469(3) . ?
C602 H60C 0.9700 . ?
C602 H60D 0.9700 . ?
O603 C608 1.423(2) . ?
O603 C609 1.432(2) . ?
C603 H60E 0.9700 . ?
C603 H60F 0.9700 . ?
C603 C604 1.482(3) . ?
O604 C610 1.425(2) . ?
O604 C611 1.429(2) . ?
C604 H60G 0.9700 . ?
C604 H60H 0.9700 . ?
O605 C614 1.428(2) . ?
O605 C615 1.424(2) . ?
C605 H60I 0.9700 . ?
C605 H60J 0.9700 . ?
C605 C606 1.493(3) . ?
O606 C616 1.421(2) . ?
O606 C617 1.427(2) . ?
C606 H60K 0.9700 . ?
C606 H60L 0.9700 . ?
C607 H60M 0.9700 . ?
C607 H60N 0.9700 . ?
C607 C608 1.514(2) . ?
C608 H60O 0.9700 . ?
C608 H60P 0.9700 . ?
C609 H60Q 0.9700 . ?
C609 H60R 0.9700 . ?
C609 C610 1.493(2) . ?
C610 H61A 0.9700 . ?
C610 H61B 0.9700 . ?
C611 H61C 0.9700 . ?
C611 H61D 0.9700 . ?
C611 C612 1.508(3) . ?
C612 H61E 0.9700 . ?
C612 H61F 0.9700 . ?
C613 H61G 0.9700 . ?
C613 H61H 0.9700 . ?
C613 C614 1.516(3) . ?
C614 H61I 0.9700 . ?
C614 H61J 0.9700 . ?
C615 H61K 0.9700 . ?
C615 H61L 0.9700 . ?
C615 C616 1.499(3) . ?
C616 H61M 0.9700 . ?
C616 H61N 0.9700 . ?
C617 H61O 0.9700 . ?
C617 H61P 0.9700 . ?
C617 C618 1.504(3) . ?
C618 H61Q 0.9700 . ?
C618 H61R 0.9700 . ?
C81 C82 1.384(2) . ?
C81 C86 1.381(3) . ?
C81 Cl81 1.7269(18) . ?
C82 C83 1.382(3) . ?
C82 Cl82 1.7417(18) . ?
C83 H83 0.9300 . ?
C83 C84 1.380(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.375(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.379(3) . ?
C86 H86 0.9300 . ?
C71 C72 1.381(2) . ?
C71 C76 1.384(3) . ?
C71 Cl71 1.7284(18) . ?
C72 C73 1.385(3) . ?
C72 Cl72 1.7429(18) . ?
C73 H73 0.9300 . ?
C73 C74 1.379(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.375(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.378(3) . ?
C76 H76 0.9300 . ?
C91 C92 1.382(2) . ?
C91 C96 1.383(3) . ?
C91 Cl91 1.7273(19) . ?
C92 C93 1.383(3) . ?
C92 Cl92 1.7418(19) . ?
C93 H93 0.9300 . ?
C93 C94 1.380(3) . ?
C94 H94 0.9300 . ?
C94 C95 1.375(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.379(3) . ?
C96 H96 0.9300 . ?
C1 C2 1.383(2) . ?
C1 C6 1.382(3) . ?
C1 Cl1 1.7272(18) . ?
C2 C3 1.382(3) . ?
C2 Cl2 1.7420(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?

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
N101 Sn1 N101 180.0 . 2_656 ?
N101 Sn1 N201 89.33(5) 2_656 . ?
N101 Sn1 N201 90.68(5) . . ?
N101 Sn1 N201 89.32(5) . 2_656 ?
N101 Sn1 N201 90.67(5) 2_656 2_656 ?
N103 Sn1 N101 89.27(5) 2_656 2_656 ?
N103 Sn1 N101 89.27(5) . . ?
N103 Sn1 N101 90.73(5) 2_656 . ?
N103 Sn1 N101 90.73(5) . 2_656 ?
N103 Sn1 N103 180.0 . 2_656 ?
N103 Sn1 N201 89.61(5) 2_656 2_656 ?
N103 Sn1 N201 90.39(5) 2_656 . ?
N103 Sn1 N201 89.61(5) . . ?
N103 Sn1 N201 90.39(5) . 2_656 ?
N201 Sn1 N201 180.0 . 2_656 ?
C101 N101 Sn1 123.75(11) . . ?
C101 N101 C108 111.12(13) . . ?
C108 N101 Sn1 124.99(11) . . ?
N101 C101 C102 107.21(14) . . ?
N101 C101 N104 127.23(14) . 2_656 ?
N104 C101 C102 125.57(14) 2_656 . ?
C109 N102 C108 124.67(15) . . ?
C101 C102 C103 132.80(16) . . ?
C101 C102 C107 107.29(14) . . ?
C103 C102 C107 119.87(15) . . ?
C109 N103 Sn1 124.88(11) . . ?
C109 N103 C116 111.65(13) . . ?
C116 N103 Sn1 123.23(11) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 C102 118.88(16) . . ?
C104 C103 H103 120.6 . . ?
C116 N104 C101 125.79(14) . 2_656 ?
C103 C104 H104 119.4 . . ?
C103 C104 C105 121.19(16) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.18(17) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 120.5 . . ?
C105 C106 C107 119.02(16) . . ?
C107 C106 H106 120.5 . . ?
C106 C107 C102 119.84(15) . . ?
C106 C107 C108 132.70(16) . . ?
C108 C107 C102 107.40(14) . . ?
N101 C108 N102 127.38(14) . . ?
N101 C108 C107 106.97(14) . . ?
N102 C108 C107 125.64(15) . . ?
N102 C109 N103 128.70(15) . . ?
N102 C109 C110 125.10(15) . . ?
N103 C109 C110 106.19(14) . . ?
C111 C110 C109 131.25(16) . . ?
C111 C110 C115 120.98(15) . . ?
C115 C110 C109 107.75(14) . . ?
C110 C111 H111 121.1 . . ?
C110 C111 C112 117.71(16) . . ?
C112 C111 H111 121.1 . . ?
C111 C112 H112 119.3 . . ?
C113 C112 C111 121.35(16) . . ?
C113 C112 H112 119.3 . . ?
C112 C113 H113 119.6 . . ?
C114 C113 C112 120.86(16) . . ?
C114 C113 H113 119.6 . . ?
C113 C114 H114 120.9 . . ?
C113 C114 C115 118.15(16) . . ?
C115 C114 H114 120.9 . . ?
C110 C115 C116 108.30(14) . . ?
C114 C115 C110 120.92(15) . . ?
C114 C115 C116 130.76(16) . . ?
N103 C116 C115 106.07(14) . . ?
N104 C116 N103 129.00(15) . . ?
N104 C116 C115 124.92(15) . . ?
C201 N201 Sn1 126.71(12) . . ?
C201 N201 C203 104.22(14) . . ?
C203 N201 Sn1 128.89(11) . . ?
N201 C201 H201 122.8 . . ?
N202 C201 N201 114.44(17) . . ?
N202 C201 H201 122.8 . . ?
C201 N202 C202 103.45(15) . . ?
N202 C202 H202 124.8 . . ?
C203 C202 N202 110.36(16) . . ?
C203 C202 H202 124.8 . . ?
N201 C203 H203 126.2 . . ?
C202 C203 N201 107.53(16) . . ?
C202 C203 H203 126.2 . . ?
O501 Na5 N501 64.35(5) . . ?
O501 Na5 N502 116.38(5) . . ?
O501 Na5 O508 112.17(12) . . ?
O502 Na5 O501 72.08(11) . . ?
O502 Na5 N501 109.63(11) . . ?
O502 Na5 N502 66.77(11) . . ?
O502 Na5 O503 76.21(13) . . ?
O502 Na5 O504 105.92(12) . . ?
O502 Na5 O505 175.87(12) . . ?
O502 Na5 O506 118.32(12) . . ?
N502 Na5 N501 175.12(6) . . ?
O503 Na5 O501 104.86(6) . . ?
O503 Na5 N501 65.84(5) . . ?
O503 Na5 N502 109.62(6) . . ?
O503 Na5 O505 101.32(6) . . ?
O503 Na5 O506 154.35(6) . . ?
O504 Na5 O501 172.10(6) . . ?
O504 Na5 N501 110.10(6) . . ?
O504 Na5 N502 68.64(6) . . ?
O504 Na5 O503 67.29(6) . . ?
O504 Na5 O505 75.84(6) . . ?
O504 Na5 O506 87.74(6) . . ?
O505 Na5 O501 105.66(5) . . ?
O505 Na5 N501 66.25(5) . . ?
O505 Na5 N502 117.32(5) . . ?
O505 Na5 O507 162.98(7) . . ?
O505 Na5 O508 81.21(13) . . ?
O505 Na5 O509 94.82(15) . . ?
O506 Na5 O501 99.95(5) . . ?
O506 Na5 N501 121.36(5) . . ?
O506 Na5 N502 63.50(5) . . ?
O506 Na5 O505 65.24(5) . . ?
O506 Na5 O507 103.19(7) . . ?
O506 Na5 O508 138.76(14) . . ?
O506 Na5 O509 94.67(14) . . ?
O507 Na5 O501 62.64(6) . . ?
O507 Na5 N501 114.52(6) . . ?
O507 Na5 N502 63.19(6) . . ?
O507 Na5 O508 114.10(14) . . ?
O508 Na5 N501 57.80(12) . . ?
O508 Na5 N502 118.57(12) . . ?
O509 Na5 O501 158.43(15) . . ?
O509 Na5 N501 120.29(14) . . ?
O509 Na5 N502 57.09(14) . . ?
O509 Na5 O507 98.70(16) . . ?
O509 Na5 O508 63.74(17) . . ?
C502 O501 Na5 116.51(11) . . ?
C503 O501 Na5 108.66(11) . . ?
C503 O501 C502 113.16(15) . . ?
C501 N501 Na5 109.14(11) . . ?
C501 N501 C507 111.09(16) . . ?
C501 N501 C513 111.36(15) . . ?
C507 N501 Na5 108.24(11) . . ?
C507 N501 C513 111.21(15) . . ?
C513 N501 Na5 105.59(11) . . ?
N501 C501 H50A 109.2 . . ?
N501 C501 H50B 109.2 . . ?
N501 C501 C502 111.92(16) . . ?
H50A C501 H50B 107.9 . . ?
C502 C501 H50A 109.2 . . ?
C502 C501 H50B 109.2 . . ?
C504 O502 Na5 109.3(4) . . ?
C505 O502 Na5 114.8(3) . . ?
C505 O502 C504 115.6(5) . . ?
C506 N502 Na5 106.34(13) . . ?
C512 N502 Na5 108.94(13) . . ?
C512 N502 C506 110.48(18) . . ?
C518 N502 Na5 105.60(12) . . ?
C518 N502 C506 112.0(2) . . ?
C518 N502 C512 113.12(17) . . ?
O501 C502 C501 112.39(15) . . ?
O501 C502 H50C 109.1 . . ?
O501 C502 H50D 109.1 . . ?
C501 C502 H50C 109.1 . . ?
C501 C502 H50D 109.1 . . ?
H50C C502 H50D 107.9 . . ?
C508 O503 Na5 117.03(12) . . ?
C508 O503 C509 112.47(18) . . ?
C509 O503 Na5 113.40(13) . . ?
O501 C503 H50E 110.3 . . ?
O501 C503 H50F 110.3 . . ?
O501 C503 H50G 110.1 . . ?
O501 C503 H50H 110.1 . . ?
O501 C503 C504 107.1(3) . . ?
H50E C503 H50F 108.5 . . ?
H50G C503 H50H 108.4 . . ?
C504 C503 H50E 110.3 . . ?
C504 C503 H50F 110.3 . . ?
C521 C503 O501 108.2(2) . . ?
C521 C503 H50G 110.1 . . ?
C521 C503 H50H 110.1 . . ?
C510 O504 Na5 114.82(15) . . ?
C510 O504 C511 113.56(18) . . ?
C511 O504 Na5 111.62(13) . . ?
O502 C504 C503 109.3(5) . . ?
O502 C504 H50I 109.8 . . ?
O502 C504 H50J 109.8 . . ?
C503 C504 H50I 109.8 . . ?
C503 C504 H50J 109.8 . . ?
H50I C504 H50J 108.3 . . ?
C514 O505 Na5 116.14(11) . . ?
C514 O505 C515 113.30(14) . . ?
C515 O505 Na5 105.20(10) . . ?
O502 C505 H50K 107.5 . . ?
O502 C505 H50L 107.5 . . ?
H50K C505 H50L 107.0 . . ?
C506 C505 O502 119.3(5) . . ?
C506 C505 H50K 107.5 . . ?
C506 C505 H50L 107.5 . . ?
C516 O506 Na5 116.53(11) . . ?
C516 O506 C517 112.90(15) . . ?
C517 O506 Na5 124.14(11) . . ?
N502 C506 H50M 107.6 . . ?
N502 C506 H50N 107.6 . . ?
N502 C506 H50O 108.1 . . ?
N502 C506 H50P 108.1 . . ?
C505 C506 N502 118.9(3) . . ?
C505 C506 H50M 107.6 . . ?
C505 C506 H50N 107.6 . . ?
H50M C506 H50N 107.0 . . ?
H50O C506 H50P 107.3 . . ?
C520 C506 N502 116.7(2) . . ?
C520 C506 H50O 108.1 . . ?
C520 C506 H50P 108.1 . . ?
C520 O507 Na5 122.99(17) . . ?
C520 O507 C521 111.5(2) . . ?
C521 O507 Na5 118.21(18) . . ?
N501 C507 H50Q 109.2 . . ?
N501 C507 H50R 109.2 . . ?
N501 C507 C508 111.93(16) . . ?
H50Q C507 H50R 107.9 . . ?
C508 C507 H50Q 109.2 . . ?
C508 C507 H50R 109.2 . . ?
O503 C508 C507 117.27(18) . . ?
O503 C508 H50S 108.0 . . ?
O503 C508 H50T 108.0 . . ?
C507 C508 H50S 108.0 . . ?
C507 C508 H50T 108.0 . . ?
C507 C508 H50U 113.9 . . ?
C507 C508 H50V 113.9 . . ?
C507 C508 O508 88.6(3) . . ?
H50S C508 H50T 107.2 . . ?
H50U C508 H50V 111.1 . . ?
O508 C508 H50U 113.9 . . ?
O508 C508 H50V 113.9 . . ?
O503 C509 H50W 109.7 . . ?
O503 C509 H50X 109.7 . . ?
O503 C509 C510 109.90(19) . . ?
H50W C509 H50X 108.2 . . ?
H50Y C509 H 107.0 . . ?
C510 C509 H50W 109.7 . . ?
C510 C509 H50X 109.7 . . ?
C510 C509 H50Y 107.5 . . ?
C510 C509 H 107.5 . . ?
O508 C509 H50Y 107.5 . . ?
O508 C509 H 107.5 . . ?
O508 C509 C510 119.3(3) . . ?
O504 C510 C509 111.61(19) . . ?
O504 C510 H51A 109.3 . . ?
O504 C510 H51B 109.3 . . ?
C509 C510 H51A 109.3 . . ?
C509 C510 H51B 109.3 . . ?
C509 C510 H51C 106.4 . . ?
C509 C510 H51D 106.4 . . ?
H51A C510 H51B 108.0 . . ?
H51C C510 H51D 106.5 . . ?
O509 C510 C509 123.5(3) . . ?
O509 C510 H51C 106.4 . . ?
O509 C510 H51D 106.4 . . ?
O504 C511 H51E 107.7 . . ?
O504 C511 H51F 107.7 . . ?
O504 C511 C512 118.61(19) . . ?
H51E C511 H51F 107.1 . . ?
H51G C511 H51H 110.9 . . ?
C512 C511 H51E 107.7 . . ?
C512 C511 H51F 107.7 . . ?
C512 C511 H51G 113.7 . . ?
C512 C511 H51H 113.7 . . ?
O509 C511 H51G 113.7 . . ?
O509 C511 H51H 113.7 . . ?
O509 C511 C512 89.8(3) . . ?
N502 C512 C511 113.56(16) . . ?
N502 C512 H51I 108.9 . . ?
N502 C512 H51J 108.9 . . ?
C511 C512 H51I 108.9 . . ?
C511 C512 H51J 108.9 . . ?
H51I C512 H51J 107.7 . . ?
N501 C513 H51K 109.2 . . ?
N501 C513 H51L 109.2 . . ?
N501 C513 C514 112.15(16) . . ?
H51K C513 H51L 107.9 . . ?
C514 C513 H51K 109.2 . . ?
C514 C513 H51L 109.2 . . ?
O505 C514 C513 113.82(16) . . ?
O505 C514 H51M 108.8 . . ?
O505 C514 H51N 108.8 . . ?
C513 C514 H51M 108.8 . . ?
C513 C514 H51N 108.8 . . ?
H51M C514 H51N 107.7 . . ?
O505 C515 H51O 110.3 . . ?
O505 C515 H51P 110.3 . . ?
O505 C515 C516 106.88(15) . . ?
H51O C515 H51P 108.6 . . ?
C516 C515 H51O 110.3 . . ?
C516 C515 H51P 110.3 . . ?
O506 C516 C515 108.01(15) . . ?
O506 C516 H51Q 110.1 . . ?
O506 C516 H51R 110.1 . . ?
C515 C516 H51Q 110.1 . . ?
C515 C516 H51R 110.1 . . ?
H51Q C516 H51R 108.4 . . ?
O506 C517 H51S 110.0 . . ?
O506 C517 H51T 110.0 . . ?
O506 C517 C518 108.60(16) . . ?
H51S C517 H51T 108.4 . . ?
C518 C517 H51S 110.0 . . ?
C518 C517 H51T 110.0 . . ?
N502 C518 C517 112.23(17) . . ?
N502 C518 H51U 109.2 . . ?
N502 C518 H51V 109.2 . . ?
C517 C518 H51U 109.2 . . ?
C517 C518 H51V 109.2 . . ?
H51U C518 H51V 107.9 . . ?
C506 C520 O507 111.2(2) . . ?
C506 C520 H52A 109.4 . . ?
C506 C520 H52B 109.4 . . ?
O507 C520 H52A 109.4 . . ?
O507 C520 H52B 109.4 . . ?
H52A C520 H52B 108.0 . . ?
C503 C521 O507 106.4(2) . . ?
C503 C521 H52C 110.5 . . ?
C503 C521 H52D 110.5 . . ?
O507 C521 H52C 110.5 . . ?
O507 C521 H52D 110.5 . . ?
H52C C521 H52D 108.6 . . ?
N301 Sn3 N301 180.0 . 2_565 ?
N301 Sn3 N401 87.83(5) 2_565 2_565 ?
N301 Sn3 N401 92.17(5) 2_565 . ?
N301 Sn3 N401 87.83(5) . . ?
N301 Sn3 N401 92.17(5) . 2_565 ?
N303 Sn3 N301 90.47(5) 2_565 . ?
N303 Sn3 N301 89.53(5) . . ?
N303 Sn3 N301 89.52(5) 2_565 2_565 ?
N303 Sn3 N301 90.48(5) . 2_565 ?
N303 Sn3 N303 180.0 2_565 . ?
N303 Sn3 N401 89.09(5) . 2_565 ?
N303 Sn3 N401 89.09(5) 2_565 . ?
N303 Sn3 N401 90.91(5) 2_565 2_565 ?
N303 Sn3 N401 90.91(5) . . ?
N401 Sn3 N401 180.0 . 2_565 ?
C301 N301 Sn3 123.49(10) . . ?
C301 N301 C310 111.13(13) . 2_565 ?
C310 N301 Sn3 122.48(11) 2_565 . ?
N301 C301 C316 106.62(13) . 2_565 ?
N302 C301 N301 129.25(14) . . ?
N302 C301 C316 124.12(14) . 2_565 ?
C301 N302 C302 124.38(14) . . ?
N302 C302 C303 125.67(15) . . ?
N303 C302 N302 126.86(14) . . ?
N303 C302 C303 107.37(13) . . ?
C302 N303 Sn3 124.88(10) . . ?
C302 N303 C309 110.87(13) . . ?
C309 N303 Sn3 123.88(11) . . ?
C302 C303 C304 132.85(15) . . ?
C302 C303 C308 107.08(14) . . ?
C304 C303 C308 120.05(14) . . ?
C310 N304 C309 125.79(14) . . ?
C303 C304 H304 120.7 . . ?
C305 C304 C303 118.64(15) . . ?
C305 C304 H304 120.7 . . ?
C304 C305 H305 119.3 . . ?
C304 C305 C306 121.33(16) . . ?
C306 C305 H305 119.3 . . ?
C305 C306 H306 119.3 . . ?
C307 C306 C305 121.48(16) . . ?
C307 C306 H306 119.3 . . ?
C306 C307 H307 120.7 . . ?
C306 C307 C308 118.66(16) . . ?
C308 C307 H307 120.7 . . ?
C307 C308 C303 119.80(15) . . ?
C309 C308 C303 107.51(14) . . ?
C309 C308 C307 132.69(15) . . ?
N303 C309 N304 127.15(14) . . ?
N303 C309 C308 107.16(14) . . ?
N304 C309 C308 125.60(14) . . ?
N301 C310 C311 106.42(13) 2_565 . ?
N304 C310 N301 128.97(14) . 2_565 ?
N304 C310 C311 124.59(14) . . ?
C312 C311 C310 131.29(15) . . ?
C312 C311 C316 120.82(15) . . ?
C316 C311 C310 107.86(13) . . ?
C311 C312 H312 121.0 . . ?
C313 C312 C311 118.00(15) . . ?
C313 C312 H312 121.0 . . ?
C312 C313 H313 119.4 . . ?
C312 C313 C314 121.30(15) . . ?
C314 C313 H313 119.4 . . ?
C313 C314 H314 119.6 . . ?
C313 C314 C315 120.77(15) . . ?
C315 C314 H314 119.6 . . ?
C314 C315 H315 121.0 . . ?
C316 C315 C314 118.08(15) . . ?
C316 C315 H315 121.0 . . ?
C311 C316 C301 107.82(13) . 2_565 ?
C315 C316 C301 131.12(15) . 2_565 ?
C315 C316 C311 121.03(14) . . ?
C401 N401 Sn3 128.34(12) . . ?
C401 N401 C403 104.23(14) . . ?
C403 N401 Sn3 127.26(12) . . ?
N401 C401 H401 123.0 . . ?
N402 C401 N401 114.06(16) . . ?
N402 C401 H401 123.0 . . ?
C401 N402 C402 103.96(15) . . ?
N402 C402 H402 125.1 . . ?
C403 C402 N402 109.77(16) . . ?
C403 C402 H402 125.1 . . ?
N401 C403 H403 126.0 . . ?
C402 C403 N401 107.97(16) . . ?
C402 C403 H403 126.0 . . ?
O601 Na6 N601 64.07(4) . . ?
O601 Na6 N602 115.80(5) . . ?
O601 Na6 O604 89.68(4) . . ?
O601 Na6 O605 101.26(4) . . ?
O602 Na6 O601 63.22(4) . . ?
O602 Na6 N601 114.18(5) . . ?
O602 Na6 N602 65.60(5) . . ?
O602 Na6 O604 101.52(5) . . ?
O602 Na6 O605 91.72(5) . . ?
O602 Na6 O606 104.04(5) . . ?
N602 Na6 N601 179.76(5) . . ?
N602 Na6 O604 65.48(5) . . ?
N602 Na6 O605 116.45(5) . . ?
O603 Na6 O601 101.93(4) . . ?
O603 Na6 N601 64.60(4) . . ?
O603 Na6 O602 160.84(5) . . ?
O603 Na6 N602 115.64(5) . . ?
O603 Na6 O604 64.69(4) . . ?
O603 Na6 O605 103.61(5) . . ?
O603 Na6 O606 93.13(4) . . ?
O604 Na6 N601 114.69(4) . . ?
O605 Na6 N601 63.44(4) . . ?
O605 Na6 O604 165.68(5) . . ?
O606 Na6 O601 161.27(5) . . ?
O606 Na6 N601 114.16(5) . . ?
O606 Na6 N602 65.88(5) . . ?
O606 Na6 O604 106.95(5) . . ?
O606 Na6 O605 63.96(4) . . ?
C602 O601 Na6 116.70(10) . . ?
C602 O601 C603 112.80(14) . . ?
C603 O601 Na6 111.19(11) . . ?
C601 N601 Na6 107.40(10) . . ?
C601 N601 C613 111.50(14) . . ?
C607 N601 Na6 105.68(10) . . ?
C607 N601 C601 111.60(14) . . ?
C607 N601 C613 111.82(14) . . ?
C613 N601 Na6 108.53(10) . . ?
N601 C601 H60A 109.3 . . ?
N601 C601 H60B 109.3 . . ?
N601 C601 C602 111.69(14) . . ?
H60A C601 H60B 107.9 . . ?
C602 C601 H60A 109.3 . . ?
C602 C601 H60B 109.3 . . ?
C604 O602 Na6 120.58(11) . . ?
C604 O602 C605 112.47(15) . . ?
C605 O602 Na6 120.53(11) . . ?
C606 N602 Na6 106.16(11) . . ?
C606 N602 C618 111.38(16) . . ?
C612 N602 Na6 108.60(11) . . ?
C612 N602 C606 111.05(16) . . ?
C612 N602 C618 112.57(16) . . ?
C618 N602 Na6 106.74(11) . . ?
O601 C602 C601 113.11(15) . . ?
O601 C602 H60C 109.0 . . ?
O601 C602 H60D 109.0 . . ?
C601 C602 H60C 109.0 . . ?
C601 C602 H60D 109.0 . . ?
H60C C602 H60D 107.8 . . ?
C608 O603 Na6 117.16(10) . . ?
C608 O603 C609 112.95(13) . . ?
C609 O603 Na6 114.69(10) . . ?
O601 C603 H60E 110.1 . . ?
O601 C603 H60F 110.1 . . ?
O601 C603 C604 107.88(15) . . ?
H60E C603 H60F 108.4 . . ?
C604 C603 H60E 110.1 . . ?
C604 C603 H60F 110.1 . . ?
C610 O604 Na6 114.87(10) . . ?
C610 O604 C611 111.70(13) . . ?
C611 O604 Na6 118.10(10) . . ?
O602 C604 C603 107.88(16) . . ?
O602 C604 H60G 110.1 . . ?
O602 C604 H60H 110.1 . . ?
C603 C604 H60G 110.1 . . ?
C603 C604 H60H 110.1 . . ?
H60G C604 H60H 108.4 . . ?
C614 O605 Na6 116.97(10) . . ?
C615 O605 Na6 109.46(10) . . ?
C615 O605 C614 113.48(14) . . ?
O602 C605 H60I 110.1 . . ?
O602 C605 H60J 110.1 . . ?
O602 C605 C606 108.18(16) . . ?
H60I C605 H60J 108.4 . . ?
C606 C605 H60I 110.1 . . ?
C606 C605 H60J 110.1 . . ?
C616 O606 Na6 119.49(10) . . ?
C616 O606 C617 111.72(14) . . ?
C617 O606 Na6 120.51(11) . . ?
N602 C606 C605 113.26(16) . . ?
N602 C606 H60K 108.9 . . ?
N602 C606 H60L 108.9 . . ?
C605 C606 H60K 108.9 . . ?
C605 C606 H60L 108.9 . . ?
H60K C606 H60L 107.7 . . ?
N601 C607 H60M 109.3 . . ?
N601 C607 H60N 109.3 . . ?
N601 C607 C608 111.56(14) . . ?
H60M C607 H60N 108.0 . . ?
C608 C607 H60M 109.3 . . ?
C608 C607 H60N 109.3 . . ?
O603 C608 C607 112.08(14) . . ?
O603 C608 H60O 109.2 . . ?
O603 C608 H60P 109.2 . . ?
C607 C608 H60O 109.2 . . ?
C607 C608 H60P 109.2 . . ?
H60O C608 H60P 107.9 . . ?
O603 C609 H60Q 110.1 . . ?
O603 C609 H60R 110.1 . . ?
O603 C609 C610 108.15(14) . . ?
H60Q C609 H60R 108.4 . . ?
C610 C609 H60Q 110.1 . . ?
C610 C609 H60R 110.1 . . ?
O604 C610 C609 108.85(13) . . ?
O604 C610 H61A 109.9 . . ?
O604 C610 H61B 109.9 . . ?
C609 C610 H61A 109.9 . . ?
C609 C610 H61B 109.9 . . ?
H61A C610 H61B 108.3 . . ?
O604 C611 H61C 110.0 . . ?
O604 C611 H61D 110.0 . . ?
O604 C611 C612 108.45(15) . . ?
H61C C611 H61D 108.4 . . ?
C612 C611 H61C 110.0 . . ?
C612 C611 H61D 110.0 . . ?
N602 C612 C611 113.16(16) . . ?
N602 C612 H61E 108.9 . . ?
N602 C612 H61F 108.9 . . ?
C611 C612 H61E 108.9 . . ?
C611 C612 H61F 108.9 . . ?
H61E C612 H61F 107.8 . . ?
N601 C613 H61G 109.4 . . ?
N601 C613 H61H 109.4 . . ?
N601 C613 C614 111.04(15) . . ?
H61G C613 H61H 108.0 . . ?
C614 C613 H61G 109.4 . . ?
C614 C613 H61H 109.4 . . ?
O605 C614 C613 112.87(14) . . ?
O605 C614 H61I 109.0 . . ?
O605 C614 H61J 109.0 . . ?
C613 C614 H61I 109.0 . . ?
C613 C614 H61J 109.0 . . ?
H61I C614 H61J 107.8 . . ?
O605 C615 H61K 110.1 . . ?
O605 C615 H61L 110.2 . . ?
O605 C615 C616 107.78(15) . . ?
H61K C615 H61L 108.5 . . ?
C616 C615 H61K 110.2 . . ?
C616 C615 H61L 110.1 . . ?
O606 C616 C615 107.36(14) . . ?
O606 C616 H61M 110.2 . . ?
O606 C616 H61N 110.2 . . ?
C615 C616 H61M 110.2 . . ?
C615 C616 H61N 110.2 . . ?
H61M C616 H61N 108.5 . . ?
O606 C617 H61O 110.1 . . ?
O606 C617 H61P 110.1 . . ?
O606 C617 C618 108.22(15) . . ?
H61O C617 H61P 108.4 . . ?
C618 C617 H61O 110.1 . . ?
C618 C617 H61P 110.1 . . ?
N602 C618 C617 113.28(16) . . ?
N602 C618 H61Q 108.9 . . ?
N602 C618 H61R 108.9 . . ?
C617 C618 H61Q 108.9 . . ?
C617 C618 H61R 108.9 . . ?
H61Q C618 H61R 107.7 . . ?
C82 C81 Cl81 120.30(14) . . ?
C86 C81 C82 120.12(18) . . ?
C86 C81 Cl81 119.41(14) . . ?
C81 C82 Cl82 120.95(14) . . ?
C83 C82 C81 119.89(18) . . ?
C83 C82 Cl82 118.94(15) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.61(18) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(2) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.3(2) . . ?
C86 C85 H85 119.8 . . ?
C81 C86 H86 120.2 . . ?
C85 C86 C81 119.62(18) . . ?
C85 C86 H86 120.2 . . ?
C72 C71 C76 120.10(17) . . ?
C72 C71 Cl71 120.90(14) . . ?
C76 C71 Cl71 118.99(14) . . ?
C71 C72 C73 119.91(17) . . ?
C71 C72 Cl72 121.46(14) . . ?
C73 C72 Cl72 118.55(14) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.67(18) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.25(19) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.3(2) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 H76 120.2 . . ?
C75 C76 C71 119.61(18) . . ?
C75 C76 H76 120.2 . . ?
C92 C91 C96 120.10(18) . . ?
C92 C91 Cl91 120.52(15) . . ?
C96 C91 Cl91 119.23(15) . . ?
C91 C92 C93 119.94(17) . . ?
C91 C92 Cl92 121.17(16) . . ?
C93 C92 Cl92 118.88(15) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.64(19) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.2(2) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.9 . . ?
C94 C95 C96 120.3(2) . . ?
C96 C95 H95 119.9 . . ?
C91 C96 H96 120.2 . . ?
C95 C96 C91 119.56(19) . . ?
C95 C96 H96 120.2 . . ?
C2 C1 Cl1 120.33(15) . . ?
C6 C1 C2 120.09(19) . . ?
C6 C1 Cl1 119.29(15) . . ?
C1 C2 Cl2 120.95(14) . . ?
C3 C2 C1 119.93(18) . . ?
C3 C2 Cl2 118.89(16) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.66(18) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.58(18) . . ?
C5 C6 H6 120.2 . . ?
C508 O508 Na5 102.8(3) . . ?
C509 O508 Na5 111.9(3) . . ?
C509 O508 C508 118.3(4) . . ?
C510 O509 Na5 116.6(4) . . ?
C510 O509 C511 120.8(5) . . ?
C511 O509 Na5 104.5(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.058
_oxdiff_exptl_absorpt_empirical_full_min 0.965
