#------------------------------------------------------------------------------
#$Date: 2021-07-13 11:32:57 +0200 (mar 13 de jul de 2021) $
#$Revision: 267500 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/41/1564128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564128
loop_
_publ_author_name
'Basu Baul, Tushar S.'
'Addepalli, Maheswara Rao'
'Lyčka, Antonin'
'van Terwingen, Steven'
'Fátima C. Guedes da Silva, M.'
_publ_section_title
;
 Synthesis and structural characterization of diorganotin(IV) complexes
 with heteroditopic pyridyl-ONO′-ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119892
_journal_paper_doi               10.1016/j.ica.2020.119892
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         '2(C28 H26 N4 O2 Sn), 0.5(C6 H6)'
_chemical_formula_sum            'C59 H55 N8 O4 Sn2'
_chemical_formula_weight         1177.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_cell_angle_alpha                90
_cell_angle_beta                 110.641(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1699(6)
_cell_length_b                   12.8679(3)
_cell_length_c                   21.5199(7)
_cell_measurement_reflns_used    6068
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.4890
_cell_measurement_theta_min      3.6850
_cell_volume                     5486.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21080
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.058
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0385
_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)+(0.0366P)²+3.7834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9267
_reflns_number_total             12459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound6.cif
_cod_data_source_block           Compound6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564128
_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.
;
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_file
;
TITL SIR97 run in space group P 21/n
    shelx.res
    created by SHELXL-2018/3 at 11:55:12 on 01-Aug-2019
CELL  0.71073  21.1699  12.8679  21.5199   90.000  110.641   90.000
ZERR     4.00   0.0006   0.0003   0.0007    0.000    0.003    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    SN
UNIT  236 220 32 16 8
MERG   2
OMIT    -2   2   2
OMIT     2   2   2
OMIT     4   0   0
EADP C1A C2A C3A C4A C5A C6A
FMAP   2
PLAN   25
SIZE     0.130   0.250   0.260
ACTA
BOND   $H
CONF
L.S.   20
TEMP    25.00
WGHT    0.036600    3.783400
FVAR       2.11977
C1    1    0.690166    0.222935    0.232481    11.00000    0.03965    0.04726 =
         0.05703   -0.00465    0.02134   -0.00553
AFIX  23
H1A   2    0.708814    0.242701    0.278914    11.00000   -1.20000
H1B   2    0.641912    0.213285    0.220761    11.00000   -1.20000
AFIX   0
C2    1    0.703217    0.309303    0.189846    11.00000    0.03022    0.03847 =
         0.06620   -0.00103    0.01885    0.00042
AFIX  13
H2    2    0.690150    0.376650    0.202847    11.00000   -1.20000
AFIX   0
C3    1    0.813082    0.389478    0.220392    11.00000    0.03706    0.03015 =
         0.05352    0.00168    0.01837    0.00301
AFIX  43
H3    2    0.790708    0.451567    0.220698    11.00000   -1.20000
AFIX   0
C4    1    0.884818    0.394420    0.237091    11.00000    0.03251    0.03021 =
         0.04700    0.00345    0.01455   -0.00152
C5    1    0.916896    0.488280    0.263425    11.00000    0.03890    0.03115 =
         0.06228    0.00103    0.01838   -0.00061
AFIX  43
H5    2    0.891145    0.543710    0.268885    11.00000   -1.20000
AFIX   0
C6    1    0.985796    0.500077    0.281382    11.00000    0.04162    0.03205 =
         0.05228   -0.00078    0.01874   -0.00702
C7    1    1.024145    0.417121    0.271682    11.00000    0.03573    0.04491 =
         0.06673   -0.00534    0.01891   -0.00643
AFIX  43
H7    2    1.070590    0.424650    0.283404    11.00000   -1.20000
AFIX   0
C8    1    0.994264    0.325298    0.245238    11.00000    0.03920    0.04231 =
         0.06818   -0.00717    0.02345    0.00065
AFIX  43
H8    2    1.020658    0.271588    0.238714    11.00000   -1.20000
AFIX   0
C9    1    0.923728    0.310412    0.227558    11.00000    0.04117    0.03335 =
         0.04127   -0.00109    0.01700   -0.00439
C10   1    1.101458    0.698502    0.361408    11.00000    0.04518    0.04140 =
         0.03853   -0.00125    0.01891   -0.00621
C11   1    1.063737    0.785601    0.361720    11.00000    0.04192    0.04907 =
         0.05040   -0.00163    0.02033   -0.00711
AFIX  43
H11   2    1.016847    0.783889    0.343650    11.00000   -1.20000
AFIX   0
C12   1    1.097641    0.875983    0.389747    11.00000    0.06199    0.04346 =
         0.05095   -0.00768    0.02604   -0.00491
AFIX  43
H12   2    1.073858    0.936023    0.391469    11.00000   -1.20000
AFIX   0
C13   1    1.166982    0.875132    0.414902    11.00000    0.06523    0.05296 =
         0.04672   -0.01418    0.02371   -0.02364
AFIX  43
H13   2    1.189139    0.936669    0.432463    11.00000   -1.20000
AFIX   0
C14   1    1.170606    0.706028    0.388426    11.00000    0.04187    0.05072 =
         0.06762   -0.00979    0.01568   -0.00156
AFIX  43
H14   2    1.195728    0.647066    0.387665    11.00000   -1.20000
AFIX   0
C15   1    0.668478    0.292777    0.115742    11.00000    0.03955    0.07222 =
         0.06119    0.01730    0.01015    0.00513
AFIX  23
H15A  2    0.682789    0.226621    0.103578    11.00000   -1.20000
H15B  2    0.682667    0.346905    0.092140    11.00000   -1.20000
AFIX   0
C16   1    0.591831    0.293840    0.093875    11.00000    0.04445    0.13512 =
         0.08549    0.01756    0.00534    0.00509
AFIX  33
H16A  2    0.572644    0.283075    0.046766    11.00000   -1.50000
H16B  2    0.577312    0.239395    0.116254    11.00000   -1.50000
H16C  2    0.577190    0.359722    0.104812    11.00000   -1.50000
AFIX   0
C17   1    0.870071    0.119581    0.320385    11.00000    0.04785    0.03419 =
         0.03526   -0.00565    0.01299   -0.00079
C18   1    0.835254    0.101630    0.363557    11.00000    0.04236    0.06185 =
         0.04566   -0.00429    0.01193   -0.00642
AFIX  43
H18   2    0.788341    0.099138    0.346784    11.00000   -1.20000
AFIX   0
C19   1    0.869198    0.087420    0.431016    11.00000    0.06553    0.08663 =
         0.04047    0.00317    0.02146   -0.00701
AFIX  43
H19   2    0.845342    0.075055    0.459220    11.00000   -1.20000
AFIX   0
C20   1    0.938399    0.091807    0.455697    11.00000    0.05735    0.09248 =
         0.03385    0.00104    0.00694    0.00154
AFIX  43
H20   2    0.961523    0.084055    0.501038    11.00000   -1.20000
AFIX   0
C21   1    0.973717    0.107578    0.413845    11.00000    0.04322    0.07110 =
         0.04733   -0.00040    0.00641    0.00643
AFIX  43
H21   2    1.020649    0.108412    0.430940    11.00000   -1.20000
AFIX   0
C22   1    0.940471    0.122112    0.347089    11.00000    0.04507    0.05049 =
         0.04137   -0.00173    0.01470    0.00395
AFIX  43
H22   2    0.965007    0.133736    0.319417    11.00000   -1.20000
AFIX   0
C23   1    0.803647    0.042142    0.140485    11.00000    0.04425    0.03215 =
         0.03608   -0.00227    0.00719    0.00418
C24   1    0.757400   -0.037806    0.129553    11.00000    0.06415    0.05498 =
         0.06198   -0.01868    0.02074   -0.01403
AFIX  43
H24   2    0.729295   -0.041041    0.154368    11.00000   -1.20000
AFIX   0
C25   1    0.752358   -0.113612    0.081823    11.00000    0.07444    0.05541 =
         0.08505   -0.03276    0.01299   -0.01479
AFIX  43
H25   2    0.721337   -0.167395    0.075287    11.00000   -1.20000
AFIX   0
C26   1    0.792364   -0.109151    0.045091    11.00000    0.07700    0.06082 =
         0.05985   -0.02741    0.00223    0.01825
AFIX  43
H26   2    0.788783   -0.159855    0.013231    11.00000   -1.20000
AFIX   0
C27   1    0.838506   -0.029872    0.054522    11.00000    0.07188    0.07566 =
         0.04489   -0.01247    0.01799    0.01962
AFIX  43
H27   2    0.865934   -0.027006    0.029003    11.00000   -1.20000
AFIX   0
C28   1    0.844049    0.045821    0.102193    11.00000    0.05200    0.04612 =
         0.04222   -0.00140    0.00855    0.00479
AFIX  43
H28   2    0.875179    0.099366    0.108381    11.00000   -1.20000
AFIX   0
C29   1    1.294932    1.058461    0.244748    11.00000    0.04534    0.04487 =
         0.06835   -0.00410    0.03096   -0.00734
AFIX  23
H29A  2    1.343182    1.069112    0.257218    11.00000   -1.20000
H29B  2    1.277110    1.039090    0.198215    11.00000   -1.20000
AFIX   0
C30   1    1.281763    0.970839    0.286674    11.00000    0.03203    0.03752 =
         0.06630   -0.00141    0.02270   -0.00167
AFIX  13
H30   2    1.296613    0.904393    0.274264    11.00000   -1.20000
AFIX   0
C31   1    1.172899    0.886650    0.251627    11.00000    0.03552    0.02708 =
         0.04301    0.00026    0.01735    0.00161
AFIX  43
H31   2    1.196493    0.825004    0.253719    11.00000   -1.20000
AFIX   0
C32   1    1.100517    0.880415    0.230185    11.00000    0.03333    0.02575 =
         0.03709    0.00251    0.01377    0.00087
C33   1    1.069720    0.787013    0.201225    11.00000    0.03760    0.03130 =
         0.04061    0.00107    0.01607    0.00212
AFIX  43
H33   2    1.096425    0.733054    0.195581    11.00000   -1.20000
AFIX   0
C34   1    1.000667    0.773434    0.180926    11.00000    0.03514    0.03347 =
         0.04333    0.00053    0.01182   -0.00443
C35   1    0.961247    0.854067    0.192089    11.00000    0.02962    0.04444 =
         0.05424   -0.00047    0.00827   -0.00185
AFIX  43
H35   2    0.914864    0.845143    0.179987    11.00000   -1.20000
AFIX   0
C36   1    0.989906    0.944763    0.220275    11.00000    0.03547    0.03913 =
         0.05710   -0.00308    0.01651    0.00422
AFIX  43
H36   2    0.962625    0.996819    0.227183    11.00000   -1.20000
AFIX   0
C37   1    1.060121    0.962360    0.239449    11.00000    0.03756    0.03140 =
         0.03780    0.00153    0.01590    0.00091
C38   1    0.885386    0.574796    0.100132    11.00000    0.03733    0.03985 =
         0.04701    0.00115    0.00918   -0.00570
C39   1    0.921663    0.489284    0.094211    11.00000    0.04146    0.05131 =
         0.08480   -0.01563    0.01753   -0.00365
AFIX  43
H39   2    0.968595    0.490606    0.109941    11.00000   -1.20000
AFIX   0
C40   1    0.887079    0.402103    0.064606    11.00000    0.06063    0.05357 =
         0.10775   -0.02443    0.02453   -0.00247
AFIX  43
H40   2    0.910226    0.342980    0.059838    11.00000   -1.20000
AFIX   0
C41   1    0.817930    0.402921    0.042061    11.00000    0.06690    0.05099 =
         0.08281   -0.01510    0.01042   -0.02122
AFIX  43
H41   2    0.795253    0.343178    0.021723    11.00000   -1.20000
AFIX   0
C42   1    0.816143    0.567364    0.076402    11.00000    0.03974    0.04724 =
         0.09707   -0.00513    0.01208   -0.00340
AFIX  43
H42   2    0.791691    0.625131    0.080874    11.00000   -1.20000
AFIX   0
C43   1    1.314621    0.987666    0.360967    11.00000    0.04049    0.05161 =
         0.06888    0.00300    0.01171   -0.00355
AFIX  23
H43A  2    1.300182    0.933076    0.384059    11.00000   -1.20000
H43B  2    1.299369    1.053453    0.372622    11.00000   -1.20000
AFIX   0
C44   1    1.391558    0.988031    0.384301    11.00000    0.04380    0.08113 =
         0.10510    0.02252    0.00330   -0.01115
AFIX  33
H44A  2    1.409802    0.998900    0.431441    11.00000   -1.50000
H44B  2    1.407045    0.922519    0.373790    11.00000   -1.50000
H44C  2    1.406232    1.042903    0.362353    11.00000   -1.50000
AFIX   0
C45   1    1.113621    1.166447    0.153686    11.00000    0.05952    0.03270 =
         0.04779   -0.00342    0.02328    0.00653
C46   1    1.147784    1.208561    0.115092    11.00000    0.07035    0.05646 =
         0.05608    0.00430    0.03629    0.00869
AFIX  43
H46   2    1.194036    1.220176    0.133653    11.00000   -1.20000
AFIX   0
C47   1    1.113544    1.233219    0.049482    11.00000    0.10020    0.07778 =
         0.06713    0.01273    0.05172    0.01936
AFIX  43
H47   2    1.136734    1.263027    0.024446    11.00000   -1.20000
AFIX   0
C48   1    1.045907    1.214386    0.020769    11.00000    0.11122    0.09539 =
         0.04581    0.00915    0.03017    0.01928
AFIX  43
H48   2    1.023534    1.229886   -0.023834    11.00000   -1.20000
AFIX   0
C49   1    1.010925    1.172530    0.057804    11.00000    0.07475    0.09558 =
         0.05356    0.00181    0.00537    0.00542
AFIX  43
H49   2    0.964875    1.159841    0.038250    11.00000   -1.20000
AFIX   0
C50   1    1.044469    1.149041    0.124767    11.00000    0.06207    0.06193 =
         0.05442    0.00407    0.02058    0.00435
AFIX  43
H50   2    1.020647    1.121815    0.149998    11.00000   -1.20000
AFIX   0
C51   1    1.181833    1.220614    0.340740    11.00000    0.04815    0.03158 =
         0.04355   -0.00166    0.01482    0.00021
C52   1    1.236029    1.287675    0.364147    11.00000    0.07827    0.05929 =
         0.05685   -0.01220    0.03105   -0.02412
AFIX  43
H52   2    1.267040    1.290903    0.342515    11.00000   -1.20000
AFIX   0
C53   1    1.245295    1.349942    0.418778    11.00000    0.09741    0.07289 =
         0.06685   -0.02682    0.02753   -0.03672
AFIX  43
H53   2    1.281746    1.395417    0.432890    11.00000   -1.20000
AFIX   0
C54   1    1.201632    1.345354    0.452090    11.00000    0.09012    0.07565 =
         0.05515   -0.02622    0.02176   -0.00584
AFIX  43
H54   2    1.207918    1.387267    0.488998    11.00000   -1.20000
AFIX   0
C55   1    1.148715    1.278824    0.430825    11.00000    0.07287    0.10330 =
         0.06938   -0.02976    0.03853   -0.00577
AFIX  43
H55   2    1.118769    1.274956    0.453641    11.00000   -1.20000
AFIX   0
C56   1    1.138444    1.216199    0.375413    11.00000    0.04952    0.06557 =
         0.06022   -0.01781    0.02171   -0.00833
AFIX  43
H56   2    1.101865    1.170931    0.361723    11.00000   -1.20000
AFIX   0
N1    3    0.776907    0.306252    0.204974    11.00000    0.03206    0.03376 =
         0.04636    0.00186    0.01280   -0.00198
N2    3    1.012639    0.597127    0.310427    11.00000    0.04056    0.04290 =
         0.05509   -0.00091    0.01757   -0.00622
N3    3    1.075386    0.599937    0.332890    11.00000    0.04191    0.04345 =
         0.05432   -0.00415    0.01926   -0.00766
N4    3    1.204200    0.792131    0.415686    11.00000    0.04457    0.06269 =
         0.07144   -0.01645    0.01244   -0.01236
N5    3    1.207551    0.970926    0.268144    11.00000    0.03232    0.02794 =
         0.04725    0.00086    0.01602   -0.00035
N6    3    0.975148    0.676993    0.150629    11.00000    0.03639    0.03786 =
         0.04760   -0.00238    0.01108   -0.00566
N7    3    0.911954    0.670435    0.130850    11.00000    0.04126    0.03942 =
         0.05534   -0.00144    0.01207   -0.00863
N8    3    0.781681    0.483204    0.047468    11.00000    0.04596    0.05405 =
         0.11558   -0.01096    0.00478   -0.01385
O1    4    0.719700    0.129231    0.223009    11.00000    0.03813    0.03678 =
         0.05402    0.00191    0.01542   -0.00614
O2    4    0.897379    0.220850    0.202097    11.00000    0.04320    0.03292 =
         0.05197   -0.00767    0.02239   -0.00339
O3    4    1.264291    1.151291    0.254052    11.00000    0.04949    0.03563 =
         0.07505    0.00190    0.03268   -0.00743
O4    4    1.084676    1.051465    0.267005    11.00000    0.03978    0.03047 =
         0.05152   -0.00655    0.02076   -0.00269
SN1   5    0.814527    0.148421    0.218610    11.00000    0.03611    0.02986 =
         0.03512   -0.00242    0.01006   -0.00243
SN2   5    1.168418    1.128563    0.255070    11.00000    0.04224    0.02843 =
         0.04667   -0.00151    0.01937   -0.00220
PART   -1
AFIX  66
C1A   1    0.023652    0.535336    0.521499    10.50000    0.09685    0.11403 =
         0.10547    0.01712    0.04575    0.01963
AFIX  43
H1A1  2    0.053588    0.585387    0.546456    10.50000   -1.20000
AFIX  65
C2A   1    0.037157    0.483125    0.471021    10.50000    0.09685    0.11403 =
         0.10547    0.01712    0.04575    0.01963
AFIX  43
H2A   2    0.076129    0.498243    0.462204    10.50000   -1.20000
AFIX  65
C3A   1   -0.007586    0.408319    0.433721    10.50000    0.09685    0.11403 =
         0.10547    0.01712    0.04575    0.01963
AFIX  43
H3A   2    0.001450    0.373386    0.399948    10.50000   -1.20000
AFIX  65
C4A   1   -0.065835    0.385723    0.446899    10.50000    0.09685    0.11403 =
         0.10547    0.01712    0.04575    0.01963
AFIX  43
H4A   2   -0.095771    0.335672    0.421942    10.50000   -1.20000
AFIX  65
C5A   1   -0.079341    0.437933    0.497377    10.50000    0.09685    0.11403 =
         0.10547    0.01712    0.04575    0.01963
AFIX  43
H5A   2   -0.118314    0.422815    0.506193    10.50000   -1.20000
AFIX  65
C6A   1   -0.034598    0.512740    0.534677    10.50000    0.09685    0.11403 =
         0.10547    0.01712    0.04575    0.01963
AFIX  43
H6A   2   -0.043635    0.547672    0.568450    10.50000   -1.20000
AFIX   0
HKLF    4




REM  SIR97 run in space group P 21/n
REM wR2 = 0.0947, GooF = S = 1.004, Restrained GooF = 1.004 for all data
REM R1 = 0.0385 for 9267 Fo > 4sig(Fo) and 0.0627 for all 12459 data
REM 643 parameters refined using 0 restraints

END

WGHT      0.0384      2.8932

REM Highest difference peak  0.859,  deepest hole -0.691,  1-sigma level  0.074
Q1    1   0.8487  0.1506  0.2694  11.00000  0.05    0.81
Q2    1   1.2060  1.1259  0.3088  11.00000  0.05    0.53
Q3    1   1.0060  0.6268  0.2710  11.00000  0.05    0.52
Q4    1   0.8184  0.1166  0.1836  11.00000  0.05    0.48
Q5    1   0.7697  0.1476  0.2175  11.00000  0.05    0.47
Q6    1   0.9781  0.6474  0.2099  11.00000  0.05    0.43
Q7    1   1.1717  1.1672  0.3099  11.00000  0.05    0.35
Q8    1   0.7033  0.0018  0.2007  11.00000  0.05    0.35
Q9    1   1.2202  1.1309  0.2562  11.00000  0.05    0.35
Q10   1   1.0405  0.6281  0.3183  11.00000  0.05    0.33
Q11   1   1.1638  1.1618  0.2028  11.00000  0.05    0.33
Q12   1   0.8394  0.0144  0.1410  11.00000  0.05    0.33
Q13   1   0.7989  0.3383  0.2382  11.00000  0.05    0.33
Q14   1   0.9412  0.6503  0.1565  11.00000  0.05    0.32
Q15   1   1.1623  1.0959  0.2070  11.00000  0.05    0.31
Q16   1   0.7377  0.3084  0.1947  11.00000  0.05    0.31
Q17   1   0.7184  0.1486  0.1786  11.00000  0.05    0.31
Q18   1   1.2027  1.0409  0.2797  11.00000  0.05    0.31
Q19   1   1.2189  1.2365  0.3696  11.00000  0.05    0.31
Q20   1   0.9806  0.5853  0.1716  11.00000  0.05    0.30
Q21   1   1.1236  1.1526  0.2110  11.00000  0.05    0.30
Q22   1   0.9098  0.3642  0.2124  11.00000  0.05    0.29
Q23   1   0.8665  0.1013  0.2330  11.00000  0.05    0.29
Q24   1   0.8484  0.3926  0.2090  11.00000  0.05    0.28
Q25   1   0.9952  0.5520  0.2780  11.00000  0.05    0.28
;
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   3   2  -8 119815. 2218.74   3
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   4  -1 -10 60246.0 1541.43   3
   4   1 -10 58216.0 1522.42   3
   4   1  -9 657.560 222.155   3
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   4  -1  11 43693.8 1101.18   2
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   4  -1  13 41378.0 1093.12   2
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   4  -2 -27-29.1101 391.700   1
   4  -2 -26 576.789 419.801   1
   4   2 -26 463.849 490.566   3
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   4  -2 -25-46.6296 380.930   1
   4   2 -24 4.94735 292.504   1
   4   2 -24 704.293 480.458   3
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   5  -2   4 51466.8 1199.39   1
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   5  -2   5 2347.58 262.293   2
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   5  -2   6 103313. 1939.91   3
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   5  -2   6 101559. 2020.18   2
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   5  -2   7 1118.69 212.335   2
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   7   1 -12 69007.2 1802.82   3
   7  -1 -11 152593. 3000.60   3
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   7  -1  -7 147708. 2634.78   3
   7   1  -7 150719. 2603.52   3
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   7  -1  -6 106435. 1958.99   3
   7   1  -6 105831. 1942.34   3
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   7  -1  -5 113567. 1922.13   3
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   7   2  -8 7193.76 446.359   3
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   7   2  -7 14503.1 602.340   3
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   7   3 -16 19551.1 1038.24   3
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   7   3 -15 12890.3 824.150   3
   7   3 -14 58109.1 1736.19   3
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   7   3 -13 19005.5 918.422   3
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   7   3 -12 87338.4 2086.14   3
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   7   3 -11 28973.7 1033.79   3
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   7   3 -10 129977. 2568.56   3
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   7   3  -9 67672.1 1700.16   3
   7   3  -8 185466. 3313.53   3
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   7   3  -7 21233.7 758.866   3
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   7   3  -7 20384.8 512.703   1
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   7   3  -6 136549. 2456.26   3
   7   3  -6 136250. 2124.73   1
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   7   3  -5 20008.9 533.095   1
   7   3  -5 19844.9 694.578   3
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   7   3  -4 96889.4 1865.26   3
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   7  -3   7 446.381 154.894   3
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   7   4 -26 482.208 408.813   3
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   7   4 -21 6437.44 777.627   3
   7   4 -20 711.523 453.443   3
   7   4 -19 5977.31 462.893   1
   7   4 -19 6231.82 692.711   3
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   7   4 -18 9143.32 820.512   3
   7   4 -17 28862.5 1319.10   3
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   7   4 -16 8642.77 726.090   3
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   7   4 -15 64978.3 1926.58   3
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   7   4 -14 4805.81 523.628   3
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   7   4 -13 45056.2 1471.72   3
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   8   2 -14 16318.1 880.685   3
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   8  -2 -13 11615.5 717.730   3
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   8   2 -12 17631.5 834.555   3
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   8  -2  -7 33778.4 933.518   3
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   8   2  -6 77.1626 164.482   3
   8   2  -6 102.599 105.028   1
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   8   2  -3 162203. 2689.19   3
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   8   2  -3 171343. 2735.60   1
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   8   2  -1 180153. 2949.50   1
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   8  -2   3 94603.9 1553.57   3
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   8  -2   5 63614.2 1311.65   3
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   8   3 -26 2600.72 618.040   3
   8   3 -25 13608.6 1126.15   3
   8   3 -24 4693.89 762.764   3
   8   3 -23 20585.8 1344.16   3
   8   3 -22 10109.9 953.960   3
   8   3 -21 37934.1 1713.38   3
   8   3 -20 16724.1 1118.46   3
   8   3 -19 38502.8 1641.55   3
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   8   3 -18 11116.7 863.709   3
   8   3 -17 16051.1 1006.56   3
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   8   3 -16 18443.2 1018.83   3
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   8   3 -15 18903.7 999.297   3
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   8   3 -14 12519.1 786.963   3
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   8   3 -13 20025.2 942.993   3
   8   3 -12 15718.5 793.969   3
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   8   3 -11 3943.19 416.500   3
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   8   3 -10 39907.4 1207.12   3
   8   3  -9-40.4493 221.279   3
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   8   3  -8 3236.63 374.797   3
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   8   3  -7 9964.19 519.969   3
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   8   3  -7 9933.58 365.323   1
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   8   3  -6 1773.77 273.961   3
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   8   3  -6 2037.27 180.205   1
   8   3  -5 53.9558 98.0301   1
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   8   3  -3 212.523 169.878   3
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   8   3  -2 12886.2 518.019   1
   8   3  -2 13697.8 559.739   3
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   8   3  -1 24933.5 758.334   3
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   8  -3   5 141704. 2354.35   3
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   8  -3   7 79590.5 1650.81   3
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   8   4 -26 1683.94 513.446   3
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   8   4 -16 9965.78 787.445   3
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   8   4 -15 14854.6 888.483   3
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   8   4 -14 23020.9 1057.64   3
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   8   4 -13 9309.35 637.724   3
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   8   4 -12 47193.6 1472.79   3
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   8   4 -11 23281.5 976.005   3
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   8   4 -10 4640.95 448.886   3
   8   4  -9 8697.26 550.957   3
   8   4  -9 8182.53 303.842   1
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   8   4  -8 4292.86 394.044   3
   8   4  -8 5392.17 243.623   1
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   8   4  -7 152.576 89.3135   1
   8   4  -7-125.130 220.511   3
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   8   4  -6 2416.40 187.402   1
   8   4  -6 2054.45 278.035   3
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   8   4  -5 2718.21 204.099   1
   8   4  -5 2430.34 291.661   3
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   8   4  -4 11275.5 453.738   1
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   8   4  -4 12561.4 575.280   3
   8   4  -3 10291.2 525.791   3
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   8   4  -3 11541.7 469.187   1
   8   4  -2 99394.8 1865.75   1
   8   4  -2 98838.9 1963.51   3
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   8   4  -1 2803.60 280.737   1
   8   4  -1 2769.88 300.860   3
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   8  -4   3 28797.0 642.848   3
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   8  -4   4 134323. 2191.83   3
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   8  -4   5 15312.6 510.496   3
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   8  -4   6 49272.2 1131.84   3
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   8  -4   7 3345.05 286.049   3
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   8   5 -25 6043.72 885.252   3
   8   5 -24 12287.8 1127.12   3
   8   5 -23 6196.65 834.082   3
   8   5 -22 28001.7 1548.81   3
   8   5 -21 4818.63 682.146   3
   8   5 -20 26208.5 1421.50   3
   8   5 -19 6386.64 742.489   3
   8   5 -18 21069.3 1187.19   3
   8   5 -17 1950.18 477.530   3
   8   5 -16 12737.2 509.031   1
   8   5 -16 12023.3 850.052   3
   8   5 -15 14170.2 888.317   3
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   8   5 -14 8692.77 676.011   3
   8   5 -13 11414.8 743.129   3
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   8   5 -12 1201.54 341.049   3
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   8   5 -11 32432.8 622.921   1
  -8   5  11 31008.8 1050.77   2
   8   5 -11 32799.2 1203.84   3
   8   5 -10 217.316 64.5385   1
   8   5 -10 452.586 260.441   3
  -8   5  10 27.5550 199.914   2
   8   5  -9 32150.1 1133.60   3
   8   5  -9 31779.3 614.186   1
   8   5  -8 4867.05 438.535   3
   8   5  -8 4797.18 205.832   1
   8   5  -7 16615.5 446.635   1
   8   5  -7 16774.9 774.227   3
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   9   1 -10 88504.7 1958.97   3
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   9   1  -9 150219. 2777.22   3
   9  -1  -8 131786. 2477.50   3
   9   1  -8 129504. 2422.99   3
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   9  -1  -7 254114. 4022.36   3
   9   1  -7 251730. 4006.52   3
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   9  -1  -6 196279. 3108.92   3
   9   1  -6 189991. 3124.13   3
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   9  -1  -5 305151. 4587.29   3
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   9   1  -4 181110. 2910.87   3
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   9   1  -4 186319. 3052.47   1
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   9  -1  -4 184968. 2809.72   3
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   9   3 -26 191.597 405.193   3
   9   3 -25-273.281 404.865   3
   9   3 -24-342.718 481.046   3
   9   3 -23 533.561 455.692   3
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   9   7 -24 291.772 483.556   3
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   9   7 -10 46526.4 1547.52   3
   9   7  -9 11540.6 737.493   3
   9   7  -8 55523.8 1660.93   3
   9   7  -7 3718.78 461.796   3
   9   7  -6 134886. 2862.27   3
   9   7  -5 5592.34 529.072   3
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   9   7  -4 160944. 3241.14   3
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   9   7  -3 2982.48 411.840   3
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  -9   7   2 104880. 1895.67   3
   9   7  -2 102895. 2372.25   3
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 -26   2   1 972.570 447.958   2
 -26  -2   1 563.515 384.702   2
 -26  -2   0 0.38977 337.891   2
 -26  -2  -1 219.799 407.389   2
 -26  -3  11 1363.47 501.370   2
 -26  -3  10 1714.84 490.159   2
 -26   3  10 1898.14 593.748   2
 -26  -3   9 2029.67 524.136   2
 -26   3   9 1905.90 606.713   2
 -26  -3   8 897.114 431.381   2
 -26   3   8 1428.13 542.780   2
 -26  -3   7 2786.41 631.137   2
 -26   3   7 2118.32 596.837   2
 -26  -3   6 2447.74 569.517   2
 -26   3   6 3794.31 683.335   2
 -26  -3   5 4594.08 708.581   2
 -26   3   5 4439.55 682.963   2
 -26  -3   4 3215.53 632.187   2
 -26  -3   3 5031.47 729.579   2
 -26  -3   2 2936.49 621.424   2
 -26  -3   1 3453.19 611.065   2
 -26  -3   0 429.447 374.566   2
 -26  -3  -1-476.597 475.989   2
 -26  -4   9 930.280 520.025   2
 -26  -4   8 3725.23 658.291   2
 -26  -4   7 967.469 499.797   2
 -26  -4   6 2415.39 519.444   2
 -26  -4   5 495.536 451.650   2
 -26  -4   4 1506.07 474.914   2
 -26  -4   3 161.559 394.043   2
 -26  -4   2 195.374 419.374   2
 -26  -4   1 1497.97 538.136   2
 -26  -4   0 621.122 457.588   2
 -26  -5   7 419.439 408.900   2
 -26  -5   6 5751.82 769.948   2
 -26  -5   5-147.129 378.832   2
 -26  -5   4 6309.42 812.901   2
 -26  -5   3-197.508 388.089   2
 -26  -5   2 5453.29 730.711   2
 -26  -5   1-46.2313 331.357   2
 -26  -6   3 1517.35 508.091   2
 -26  -6   2-5.55297 425.369   2
   0   0   0    0.00    0.00   0

TITL TSBB-821 in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073  21.169927  12.867870  21.519917  90.0000 110.6405  90.0000
ZERR    9.00   0.000598   0.000313   0.000683   0.0000   0.0033   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O Sn
UNIT 252.00 234.00 36.00 18.00 9.00
TREF
HKLF 4
END

_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            0.71073
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_limit_h_min              -26
_diffrn_reflns_limit_h_max              24
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              17
_diffrn_reflns_limit_l_min              -29
_diffrn_reflns_limit_l_max              25
_diffrn_reflns_theta_min                3.293
_diffrn_reflns_theta_max                29.058
_diffrn_reflns_av_unetI/netI            0.082255
_diffrn_reflns_number                   21792
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          21792
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             298(2)
_computing_data_collection              ?
_computing_cell_refinement              ?
_computing_data_reduction               ?
_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0
_exptl_crystal_size_mid                 0
_exptl_crystal_size_min                 0
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     2380
_cell_length_a                          21.1699(6)
_cell_length_b                          12.8679(3)
_cell_length_c                          21.5199(7)
_cell_angle_alpha                       90
_cell_angle_beta                        110.641(3)
_cell_angle_gamma                       90
_cell_volume                            5486.0(3)
_cell_measurement_temperature           298(2)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used           0
_cell_measurement_theta_max             0
_cell_measurement_theta_min             0
_exptl_absorpt_coefficient_mu           0.953
_exptl_absorpt_correction_type          ?
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
C 224
H 220
N 32
O 24
Sn 8
_cell_formula_units_Z                   4
_chemical_formula_moiety               'C56  H55  N8  O6  Sn2'
_chemical_formula_sum                  'C56  H55  N8  O6  Sn2'
_chemical_compound_source               ?
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               P21/n
_space_group_name_Hall                 '-P 2yn'
_space_group_IT_number                  14
_computing_structure_solution          'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement        'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary
                                   'direct - structure invariant direct methods'
_atom_sites_solution_secondary
                                   'direct - structure invariant direct methods'
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              35706
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'
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
C1 C 0.69017(17) 0.2229(3) 0.23248(19) 0.0468(9) Uani 1 1 d . . . . .
H1A H 0.708814 0.242701 0.278914 0.056 Uiso 1 1 calc R U . . .
H1B H 0.641912 0.213285 0.220761 0.056 Uiso 1 1 calc R U . . .
C2 C 0.70322(15) 0.3093(3) 0.18985(19) 0.0445(8) Uani 1 1 d . . . . .
H2 H 0.690150 0.376650 0.202847 0.053 Uiso 1 1 calc R U . . .
C3 C 0.81308(15) 0.3895(3) 0.22039(17) 0.0396(8) Uani 1 1 d . . . . .
H3 H 0.790708 0.451567 0.220698 0.048 Uiso 1 1 calc R U . . .
C4 C 0.88482(15) 0.3944(2) 0.23709(17) 0.0364(7) Uani 1 1 d . . . . .
C5 C 0.91690(16) 0.4883(3) 0.26343(18) 0.0440(8) Uani 1 1 d . . . . .
H5 H 0.891145 0.543710 0.268885 0.053 Uiso 1 1 calc R U . . .
C6 C 0.98580(16) 0.5001(3) 0.28138(18) 0.0414(8) Uani 1 1 d . . . . .
C7 C 1.02415(17) 0.4171(3) 0.27168(19) 0.0489(9) Uani 1 1 d . . . . .
H7 H 1.070590 0.424650 0.283404 0.059 Uiso 1 1 calc R U . . .
C8 C 0.99426(16) 0.3253(3) 0.24524(19) 0.0487(9) Uani 1 1 d . . . . .
H8 H 1.020658 0.271588 0.238714 0.058 Uiso 1 1 calc R U . . .
C9 C 0.92373(16) 0.3104(3) 0.22756(16) 0.0379(7) Uani 1 1 d . . . . .
C10 C 1.10146(16) 0.6985(3) 0.36141(16) 0.0406(8) Uani 1 1 d . . . . .
C11 C 1.06374(17) 0.7856(3) 0.36172(18) 0.0460(8) Uani 1 1 d . . . . .
H11 H 1.016847 0.783889 0.343650 0.055 Uiso 1 1 calc R U . . .
C12 C 1.09764(19) 0.8760(3) 0.38975(19) 0.0505(9) Uani 1 1 d . . . . .
H12 H 1.073858 0.936023 0.391469 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1670(2) 0.8751(3) 0.41490(19) 0.0539(10) Uani 1 1 d . . . . .
H13 H 1.189139 0.936669 0.432463 0.065 Uiso 1 1 calc R U . . .
C14 C 1.17061(18) 0.7060(3) 0.3884(2) 0.0544(10) Uani 1 1 d . . . . .
H14 H 1.195728 0.647066 0.387665 0.065 Uiso 1 1 calc R U . . .
C15 C 0.66848(17) 0.2928(4) 0.1157(2) 0.0597(11) Uani 1 1 d . . . . .
H15A H 0.682789 0.226621 0.103578 0.072 Uiso 1 1 calc R U . . .
H15B H 0.682667 0.346905 0.092140 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5918(2) 0.2938(5) 0.0939(3) 0.0931(18) Uani 1 1 d . . . . .
H16A H 0.572644 0.283075 0.046766 0.140 Uiso 1 1 calc R U . . .
H16B H 0.577312 0.239395 0.116254 0.140 Uiso 1 1 calc R U . . .
H16C H 0.577190 0.359722 0.104812 0.140 Uiso 1 1 calc R U . . .
C17 C 0.87007(17) 0.1196(3) 0.32038(16) 0.0395(8) Uani 1 1 d . . . . .
C18 C 0.83525(18) 0.1016(3) 0.36356(18) 0.0509(9) Uani 1 1 d . . . . .
H18 H 0.788341 0.099138 0.346784 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8692(2) 0.0874(4) 0.43102(19) 0.0635(11) Uani 1 1 d . . . . .
H19 H 0.845342 0.075055 0.459220 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9384(2) 0.0918(4) 0.45570(19) 0.0637(12) Uani 1 1 d . . . . .
H20 H 0.961523 0.084055 0.501038 0.076 Uiso 1 1 calc R U . . .
C21 C 0.97372(19) 0.1076(3) 0.41385(19) 0.0564(10) Uani 1 1 d . . . . .
H21 H 1.020649 0.108412 0.430940 0.068 Uiso 1 1 calc R U . . .
C22 C 0.94047(17) 0.1221(3) 0.34709(18) 0.0458(8) Uani 1 1 d . . . . .
H22 H 0.965007 0.133736 0.319417 0.055 Uiso 1 1 calc R U . . .
C23 C 0.80365(16) 0.0421(3) 0.14048(16) 0.0394(8) Uani 1 1 d . . . . .
C24 C 0.7574(2) -0.0378(3) 0.1296(2) 0.0608(11) Uani 1 1 d . . . . .
H24 H 0.729295 -0.041041 0.154368 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7524(2) -0.1136(4) 0.0818(3) 0.0757(14) Uani 1 1 d . . . . .
H25 H 0.721337 -0.167395 0.075287 0.091 Uiso 1 1 calc R U . . .
C26 C 0.7924(2) -0.1092(4) 0.0451(2) 0.0718(14) Uani 1 1 d . . . . .
H26 H 0.788783 -0.159855 0.013231 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8385(2) -0.0299(4) 0.0545(2) 0.0648(12) Uani 1 1 d . . . . .
H27 H 0.865934 -0.027006 0.029003 0.078 Uiso 1 1 calc R U . . .
C28 C 0.84405(18) 0.0458(3) 0.10219(18) 0.0489(9) Uani 1 1 d . . . . .
H28 H 0.875179 0.099366 0.108381 0.059 Uiso 1 1 calc R U . . .
C29 C 1.29493(18) 1.0585(3) 0.2447(2) 0.0499(9) Uani 1 1 d . . . . .
H29A H 1.343182 1.069112 0.257218 0.060 Uiso 1 1 calc R U . . .
H29B H 1.277110 1.039090 0.198215 0.060 Uiso 1 1 calc R U . . .
C30 C 1.28176(15) 0.9708(3) 0.28667(19) 0.0438(8) Uani 1 1 d . . . . .
H30 H 1.296613 0.904393 0.274264 0.053 Uiso 1 1 calc R U . . .
C31 C 1.17290(15) 0.8867(2) 0.25163(16) 0.0343(7) Uani 1 1 d . . . . .
H31 H 1.196493 0.825004 0.253719 0.041 Uiso 1 1 calc R U . . .
C32 C 1.10052(15) 0.8804(2) 0.23019(15) 0.0317(7) Uani 1 1 d . . . . .
C33 C 1.06972(15) 0.7870(2) 0.20123(16) 0.0359(7) Uani 1 1 d . . . . .
H33 H 1.096425 0.733054 0.195581 0.043 Uiso 1 1 calc R U . . .
C34 C 1.00067(15) 0.7734(2) 0.18093(16) 0.0379(7) Uani 1 1 d . . . . .
C35 C 0.96125(16) 0.8541(3) 0.19209(18) 0.0445(8) Uani 1 1 d . . . . .
H35 H 0.914864 0.845143 0.179987 0.053 Uiso 1 1 calc R U . . .
C36 C 0.98991(15) 0.9448(3) 0.22027(18) 0.0438(8) Uani 1 1 d . . . . .
H36 H 0.962625 0.996819 0.227183 0.053 Uiso 1 1 calc R U . . .
C37 C 1.06012(15) 0.9624(2) 0.23945(16) 0.0349(7) Uani 1 1 d . . . . .
C38 C 0.88539(16) 0.5748(3) 0.10013(17) 0.0429(8) Uani 1 1 d . . . . .
C39 C 0.92166(19) 0.4893(3) 0.0942(2) 0.0605(11) Uani 1 1 d . . . . .
H39 H 0.968595 0.490606 0.109941 0.073 Uiso 1 1 calc R U . . .
C40 C 0.8871(2) 0.4021(4) 0.0646(3) 0.0754(14) Uani 1 1 d . . . . .
H40 H 0.910226 0.342980 0.059838 0.090 Uiso 1 1 calc R U . . .
C41 C 0.8179(2) 0.4029(4) 0.0421(2) 0.0712(13) Uani 1 1 d . . . . .
H41 H 0.795253 0.343178 0.021723 0.085 Uiso 1 1 calc R U . . .
C42 C 0.81614(18) 0.5674(3) 0.0764(2) 0.0646(12) Uani 1 1 d . . . . .
H42 H 0.791691 0.625131 0.080874 0.077 Uiso 1 1 calc R U . . .
C43 C 1.31462(17) 0.9877(3) 0.3610(2) 0.0557(10) Uani 1 1 d . . . . .
H43A H 1.300182 0.933076 0.384059 0.067 Uiso 1 1 calc R U . . .
H43B H 1.299369 1.053453 0.372622 0.067 Uiso 1 1 calc R U . . .
C44 C 1.39156(19) 0.9880(4) 0.3843(3) 0.0828(16) Uani 1 1 d . . . . .
H44A H 1.409802 0.998900 0.431441 0.124 Uiso 1 1 calc R U . . .
H44B H 1.407045 0.922519 0.373790 0.124 Uiso 1 1 calc R U . . .
H44C H 1.406232 1.042903 0.362353 0.124 Uiso 1 1 calc R U . . .
C45 C 1.11362(19) 1.1664(3) 0.15369(18) 0.0455(8) Uani 1 1 d . . . . .
C46 C 1.1478(2) 1.2086(3) 0.1151(2) 0.0572(10) Uani 1 1 d . . . . .
H46 H 1.194036 1.220176 0.133653 0.069 Uiso 1 1 calc R U . . .
C47 C 1.1135(3) 1.2332(4) 0.0495(2) 0.0757(14) Uani 1 1 d . . . . .
H47 H 1.136734 1.263027 0.024446 0.091 Uiso 1 1 calc R U . . .
C48 C 1.0459(3) 1.2144(4) 0.0208(2) 0.0835(15) Uani 1 1 d . . . . .
H48 H 1.023534 1.229886 -0.023834 0.100 Uiso 1 1 calc R U . . .
C49 C 1.0109(2) 1.1725(4) 0.0578(2) 0.0793(14) Uani 1 1 d . . . . .
H49 H 0.964875 1.159841 0.038250 0.095 Uiso 1 1 calc R U . . .
C50 C 1.0445(2) 1.1490(3) 0.1248(2) 0.0595(10) Uani 1 1 d . . . . .
H50 H 1.020647 1.121815 0.149998 0.071 Uiso 1 1 calc R U . . .
C51 C 1.18183(17) 1.2206(3) 0.34074(17) 0.0415(8) Uani 1 1 d . . . . .
C52 C 1.2360(2) 1.2877(3) 0.3641(2) 0.0629(11) Uani 1 1 d . . . . .
H52 H 1.267040 1.290903 0.342515 0.075 Uiso 1 1 calc R U . . .
C53 C 1.2453(3) 1.3499(4) 0.4188(2) 0.0794(14) Uani 1 1 d . . . . .
H53 H 1.281746 1.395417 0.432890 0.095 Uiso 1 1 calc R U . . .
C54 C 1.2016(3) 1.3454(4) 0.4521(2) 0.0747(13) Uani 1 1 d . . . . .
H54 H 1.207918 1.387267 0.488998 0.090 Uiso 1 1 calc R U . . .
C55 C 1.1487(2) 1.2788(4) 0.4308(2) 0.0782(14) Uani 1 1 d . . . . .
H55 H 1.118769 1.274956 0.453641 0.094 Uiso 1 1 calc R U . . .
C56 C 1.13844(19) 1.2162(3) 0.3754(2) 0.0578(10) Uani 1 1 d . . . . .
H56 H 1.101865 1.170931 0.361723 0.069 Uiso 1 1 calc R U . . .
N1 N 0.77691(12) 0.3063(2) 0.20497(14) 0.0377(6) Uani 1 1 d . . . . .
N2 N 1.01264(14) 0.5971(2) 0.31043(15) 0.0460(7) Uani 1 1 d . . . . .
N3 N 1.07539(14) 0.5999(2) 0.33289(15) 0.0459(7) Uani 1 1 d . . . . .
N4 N 1.20420(15) 0.7921(3) 0.41569(17) 0.0617(9) Uani 1 1 d . . . . .
N5 N 1.20755(12) 0.9709(2) 0.26814(13) 0.0353(6) Uani 1 1 d . . . . .
N6 N 0.97515(13) 0.6770(2) 0.15063(14) 0.0416(7) Uani 1 1 d . . . . .
N7 N 0.91195(14) 0.6704(2) 0.13085(15) 0.0467(7) Uani 1 1 d . . . . .
N8 N 0.78168(16) 0.4832(3) 0.0475(2) 0.0782(12) Uani 1 1 d . . . . .
O1 O 0.71970(11) 0.12923(17) 0.22301(12) 0.0432(6) Uani 1 1 d . . . . .
O2 O 0.89738(11) 0.22085(17) 0.20210(12) 0.0412(5) Uani 1 1 d . . . . .
O3 O 1.26429(12) 1.15129(18) 0.25405(14) 0.0505(6) Uani 1 1 d . . . . .
O4 O 1.08468(10) 1.05146(17) 0.26700(11) 0.0393(5) Uani 1 1 d . . . . .
Sn1 Sn 0.81453(2) 0.14842(2) 0.21861(2) 0.03437(7) Uani 1 1 d . . . . .
Sn2 Sn 1.16842(2) 1.12856(2) 0.25507(2) 0.03812(7) Uani 1 1 d . . . . .
C1A C 0.0237(4) 0.5353(7) 0.5215(5) 0.1027(15) Uani 0.5 1 d G . P A -1
H1A1 H 0.053588 0.585387 0.546456 0.123 Uiso 0.5 1 calc R U P A -1
C2A C 0.0372(3) 0.4831(7) 0.4710(5) 0.1027(15) Uani 0.5 1 d G . P A -1
H2A H 0.076129 0.498243 0.462204 0.123 Uiso 0.5 1 calc R U P A -1
C3A C -0.0076(4) 0.4083(6) 0.4337(4) 0.1027(15) Uani 0.5 1 d G . P A -1
H3A H 0.001450 0.373386 0.399948 0.123 Uiso 0.5 1 calc R U P A -1
C4A C -0.0658(3) 0.3857(6) 0.4469(4) 0.1027(15) Uani 0.5 1 d G . P A -1
H4A H -0.095771 0.335672 0.421942 0.123 Uiso 0.5 1 calc R U P A -1
C5A C -0.0793(3) 0.4379(6) 0.4974(4) 0.1027(15) Uani 0.5 1 d G . P A -1
H5A H -0.118314 0.422815 0.506193 0.123 Uiso 0.5 1 calc R U P A -1
C6A C -0.0346(4) 0.5127(7) 0.5347(4) 0.1027(15) Uani 0.5 1 d G . P A -1
H6A H -0.043635 0.547672 0.568450 0.123 Uiso 0.5 1 calc R U P A -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0396(19) 0.047(2) 0.057(2) -0.0046(18) 0.0213(17) -0.0055(16)
C2 0.0302(16) 0.0385(19) 0.066(2) -0.0010(18) 0.0188(16) 0.0004(14)
C3 0.0371(17) 0.0301(16) 0.054(2) 0.0017(15) 0.0184(15) 0.0030(13)
C4 0.0325(16) 0.0302(16) 0.0470(19) 0.0035(15) 0.0146(14) -0.0015(13)
C5 0.0389(18) 0.0312(17) 0.062(2) 0.0010(16) 0.0184(17) -0.0006(14)
C6 0.0416(18) 0.0320(17) 0.052(2) -0.0008(16) 0.0187(16) -0.0070(14)
C7 0.0357(18) 0.045(2) 0.067(3) -0.0053(19) 0.0189(18) -0.0064(16)
C8 0.0392(19) 0.042(2) 0.068(3) -0.0072(18) 0.0235(18) 0.0007(15)
C9 0.0412(18) 0.0334(17) 0.0413(19) -0.0011(15) 0.0170(15) -0.0044(14)
C10 0.0452(19) 0.0414(19) 0.0385(19) -0.0012(15) 0.0189(15) -0.0062(15)
C11 0.0419(19) 0.049(2) 0.050(2) -0.0016(17) 0.0203(17) -0.0071(16)
C12 0.062(2) 0.043(2) 0.051(2) -0.0077(17) 0.0260(19) -0.0049(18)
C13 0.065(3) 0.053(2) 0.047(2) -0.0142(18) 0.0237(19) -0.024(2)
C14 0.042(2) 0.051(2) 0.068(3) -0.010(2) 0.0157(18) -0.0016(17)
C15 0.040(2) 0.072(3) 0.061(3) 0.017(2) 0.0102(18) 0.0051(19)
C16 0.044(2) 0.135(5) 0.085(4) 0.018(3) 0.005(2) 0.005(3)
C17 0.0478(19) 0.0342(17) 0.0353(18) -0.0057(14) 0.0130(15) -0.0008(14)
C18 0.0424(19) 0.062(2) 0.046(2) -0.0043(19) 0.0119(17) -0.0064(17)
C19 0.066(3) 0.087(3) 0.040(2) 0.003(2) 0.0215(19) -0.007(2)
C20 0.057(2) 0.092(3) 0.034(2) 0.001(2) 0.0069(18) 0.002(2)
C21 0.043(2) 0.071(3) 0.047(2) 0.000(2) 0.0064(17) 0.0064(19)
C22 0.0451(19) 0.050(2) 0.041(2) -0.0017(17) 0.0147(16) 0.0040(16)
C23 0.0442(18) 0.0321(17) 0.0361(18) -0.0023(14) 0.0072(15) 0.0042(14)
C24 0.064(3) 0.055(2) 0.062(3) -0.019(2) 0.021(2) -0.014(2)
C25 0.074(3) 0.055(3) 0.085(4) -0.033(3) 0.013(3) -0.015(2)
C26 0.077(3) 0.061(3) 0.060(3) -0.027(2) 0.002(2) 0.018(2)
C27 0.072(3) 0.076(3) 0.045(2) -0.012(2) 0.018(2) 0.020(2)
C28 0.052(2) 0.046(2) 0.042(2) -0.0014(17) 0.0085(17) 0.0048(17)
C29 0.045(2) 0.045(2) 0.068(3) -0.0041(19) 0.0310(19) -0.0073(16)
C30 0.0320(17) 0.0375(18) 0.066(2) -0.0014(17) 0.0227(17) -0.0017(14)
C31 0.0355(16) 0.0271(16) 0.0430(19) 0.0003(14) 0.0173(14) 0.0016(13)
C32 0.0333(16) 0.0258(15) 0.0371(17) 0.0025(13) 0.0138(13) 0.0009(12)
C33 0.0376(17) 0.0313(17) 0.0406(19) 0.0011(14) 0.0161(14) 0.0021(13)
C34 0.0351(17) 0.0335(17) 0.0433(19) 0.0005(15) 0.0118(15) -0.0044(13)
C35 0.0296(16) 0.044(2) 0.054(2) -0.0005(17) 0.0083(15) -0.0019(14)
C36 0.0355(17) 0.0391(19) 0.057(2) -0.0031(17) 0.0165(16) 0.0042(14)
C37 0.0376(17) 0.0314(17) 0.0378(18) 0.0015(14) 0.0159(14) 0.0009(13)
C38 0.0373(18) 0.0398(19) 0.047(2) 0.0011(16) 0.0092(15) -0.0057(15)
C39 0.041(2) 0.051(2) 0.085(3) -0.016(2) 0.018(2) -0.0036(17)
C40 0.061(3) 0.054(3) 0.108(4) -0.024(3) 0.025(3) -0.002(2)
C41 0.067(3) 0.051(3) 0.083(3) -0.015(2) 0.010(2) -0.021(2)
C42 0.040(2) 0.047(2) 0.097(3) -0.005(2) 0.012(2) -0.0034(17)
C43 0.040(2) 0.052(2) 0.069(3) 0.003(2) 0.0117(19) -0.0035(17)
C44 0.044(2) 0.081(3) 0.105(4) 0.023(3) 0.003(2) -0.011(2)
C45 0.060(2) 0.0327(18) 0.048(2) -0.0034(16) 0.0233(18) 0.0065(16)
C46 0.070(3) 0.056(3) 0.056(3) 0.004(2) 0.036(2) 0.009(2)
C47 0.100(4) 0.078(3) 0.067(3) 0.013(3) 0.052(3) 0.019(3)
C48 0.111(4) 0.095(4) 0.046(3) 0.009(3) 0.030(3) 0.019(3)
C49 0.075(3) 0.096(4) 0.054(3) 0.002(3) 0.005(2) 0.005(3)
C50 0.062(3) 0.062(3) 0.054(3) 0.004(2) 0.021(2) 0.004(2)
C51 0.0482(19) 0.0316(17) 0.044(2) -0.0017(15) 0.0148(16) 0.0002(15)
C52 0.078(3) 0.059(3) 0.057(3) -0.012(2) 0.031(2) -0.024(2)
C53 0.097(4) 0.073(3) 0.067(3) -0.027(3) 0.028(3) -0.037(3)
C54 0.090(3) 0.076(3) 0.055(3) -0.026(2) 0.022(3) -0.006(3)
C55 0.073(3) 0.103(4) 0.069(3) -0.030(3) 0.039(3) -0.006(3)
C56 0.050(2) 0.066(3) 0.060(3) -0.018(2) 0.0217(19) -0.0083(19)
N1 0.0321(14) 0.0338(15) 0.0464(16) 0.0019(13) 0.0128(12) -0.0020(11)
N2 0.0406(16) 0.0429(17) 0.0551(19) -0.0009(14) 0.0176(14) -0.0062(13)
N3 0.0419(16) 0.0434(17) 0.0543(19) -0.0042(14) 0.0193(14) -0.0077(13)
N4 0.0446(18) 0.063(2) 0.071(2) -0.0165(19) 0.0124(17) -0.0124(16)
N5 0.0323(13) 0.0279(14) 0.0472(17) 0.0009(12) 0.0160(12) -0.0003(11)
N6 0.0364(15) 0.0379(16) 0.0476(17) -0.0024(13) 0.0111(13) -0.0057(12)
N7 0.0413(16) 0.0394(16) 0.0553(19) -0.0014(14) 0.0121(14) -0.0086(13)
N8 0.0460(19) 0.054(2) 0.116(3) -0.011(2) 0.005(2) -0.0138(17)
O1 0.0381(12) 0.0368(13) 0.0540(15) 0.0019(11) 0.0154(11) -0.0061(10)
O2 0.0432(13) 0.0329(12) 0.0520(15) -0.0077(11) 0.0224(11) -0.0034(10)
O3 0.0495(14) 0.0356(13) 0.0751(18) 0.0019(12) 0.0327(13) -0.0074(11)
O4 0.0398(12) 0.0305(12) 0.0515(14) -0.0066(10) 0.0208(11) -0.0027(9)
Sn1 0.03611(12) 0.02986(12) 0.03512(13) -0.00242(9) 0.01006(9) -0.00243(9)
Sn2 0.04224(13) 0.02843(12) 0.04667(15) -0.00151(10) 0.01937(11) -0.00220(9)
C1A 0.097(4) 0.114(5) 0.105(4) 0.017(3) 0.046(3) 0.020(3)
C2A 0.097(4) 0.114(5) 0.105(4) 0.017(3) 0.046(3) 0.020(3)
C3A 0.097(4) 0.114(5) 0.105(4) 0.017(3) 0.046(3) 0.020(3)
C4A 0.097(4) 0.114(5) 0.105(4) 0.017(3) 0.046(3) 0.020(3)
C5A 0.097(4) 0.114(5) 0.105(4) 0.017(3) 0.046(3) 0.020(3)
C6A 0.097(4) 0.114(5) 0.105(4) 0.017(3) 0.046(3) 0.020(3)
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'
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'
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
O1 C1 C2 110.7(3) . .
O1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N1 C2 C15 108.1(3) . .
N1 C2 C1 104.4(3) . .
C15 C2 C1 114.0(3) . .
N1 C2 H2 110.1 . .
C15 C2 H2 110.1 . .
C1 C2 H2 110.1 . .
N1 C3 C4 125.6(3) . .
N1 C3 H3 117.2 . .
C4 C3 H3 117.2 . .
C5 C4 C9 119.5(3) . .
C5 C4 C3 117.3(3) . .
C9 C4 C3 123.3(3) . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.1(3) . .
C5 C6 N2 116.0(3) . .
C7 C6 N2 124.9(3) . .
C8 C7 C6 120.9(3) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 121.2(3) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
O2 C9 C8 118.9(3) . .
O2 C9 C4 123.1(3) . .
C8 C9 C4 118.0(3) . .
C14 C10 C11 118.2(3) . .
C14 C10 N3 115.8(3) . .
C11 C10 N3 125.9(3) . .
C10 C11 C12 118.2(3) . .
C10 C11 H11 120.9 . .
C12 C11 H11 120.9 . .
C13 C12 C11 118.8(4) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N4 C13 C12 124.0(3) . .
N4 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
N4 C14 C10 124.5(4) . .
N4 C14 H14 117.7 . .
C10 C14 H14 117.7 . .
C2 C15 C16 113.1(3) . .
C2 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C2 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C22 117.9(3) . .
C18 C17 Sn1 119.1(2) . .
C22 C17 Sn1 122.9(3) . .
C19 C18 C17 121.3(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C20 C19 C18 119.2(4) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C21 C20 C19 120.4(4) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 120.7(4) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C17 120.5(3) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C24 C23 C28 118.3(3) . .
C24 C23 Sn1 119.2(3) . .
C28 C23 Sn1 122.3(3) . .
C23 C24 C25 120.8(4) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 120.1(4) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 120.3(4) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C28 119.9(4) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C23 C28 C27 120.5(4) . .
C23 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
O3 C29 C30 110.7(3) . .
O3 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
O3 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N5 C30 C43 109.4(3) . .
N5 C30 C29 103.7(3) . .
C43 C30 C29 113.9(3) . .
N5 C30 H30 109.9 . .
C43 C30 H30 109.9 . .
C29 C30 H30 109.9 . .
N5 C31 C32 125.1(3) . .
N5 C31 H31 117.5 . .
C32 C31 H31 117.5 . .
C33 C32 C37 119.4(3) . .
C33 C32 C31 117.7(3) . .
C37 C32 C31 122.8(3) . .
C34 C33 C32 121.5(3) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C35 118.6(3) . .
C33 C34 N6 116.5(3) . .
C35 C34 N6 124.9(3) . .
C36 C35 C34 120.9(3) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C37 121.8(3) . .
C35 C36 H36 119.1 . .
C37 C36 H36 119.1 . .
O4 C37 C36 118.7(3) . .
O4 C37 C32 123.5(3) . .
C36 C37 C32 117.7(3) . .
C42 C38 C39 117.9(3) . .
C42 C38 N7 115.5(3) . .
C39 C38 N7 126.6(3) . .
C40 C39 C38 118.4(3) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C39 C40 C41 119.2(4) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
N8 C41 C40 123.9(4) . .
N8 C41 H41 118.0 . .
C40 C41 H41 118.0 . .
N8 C42 C38 124.5(4) . .
N8 C42 H42 117.7 . .
C38 C42 H42 117.7 . .
C30 C43 C44 112.8(3) . .
C30 C43 H43A 109.0 . .
C44 C43 H43A 109.0 . .
C30 C43 H43B 109.0 . .
C44 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 118.8(4) . .
C46 C45 Sn2 119.3(3) . .
C50 C45 Sn2 121.8(3) . .
C47 C46 C45 120.4(4) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C48 C47 C46 120.8(4) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 120.0(4) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C50 120.1(5) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C45 C50 C49 119.9(4) . .
C45 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C56 C51 C52 117.2(3) . .
C56 C51 Sn2 122.5(3) . .
C52 C51 Sn2 120.3(3) . .
C53 C52 C51 121.6(4) . .
C53 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C54 C53 C52 120.5(4) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C55 C54 C53 119.0(4) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C54 C55 C56 121.1(4) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C51 C56 C55 120.6(4) . .
C51 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C3 N1 C2 121.3(3) . .
C3 N1 Sn1 126.0(2) . .
C2 N1 Sn1 111.37(19) . .
N3 N2 C6 113.8(3) . .
N2 N3 C10 112.9(3) . .
C13 N4 C14 116.2(3) . .
C31 N5 C30 121.5(3) . .
C31 N5 Sn2 126.7(2) . .
C30 N5 Sn2 110.87(19) . .
N7 N6 C34 113.7(3) . .
N6 N7 C38 114.6(3) . .
C41 N8 C42 116.1(3) . .
C1 O1 Sn1 113.25(18) . .
C9 O2 Sn1 124.7(2) . .
C29 O3 Sn2 112.75(19) . .
C37 O4 Sn2 124.63(19) . .
O1 Sn1 C23 97.14(11) . .
O1 Sn1 C17 97.25(11) . .
C23 Sn1 C17 124.94(12) . .
O1 Sn1 O2 159.55(9) . .
C23 Sn1 O2 90.90(11) . .
C17 Sn1 O2 93.42(11) . .
O1 Sn1 N1 78.49(9) . .
C23 Sn1 N1 124.56(11) . .
C17 Sn1 N1 110.35(11) . .
O2 Sn1 N1 81.47(9) . .
O3 Sn2 C51 95.70(12) . .
O3 Sn2 O4 159.32(9) . .
C51 Sn2 O4 91.00(11) . .
O3 Sn2 C45 98.01(13) . .
C51 Sn2 C45 128.15(13) . .
O4 Sn2 C45 93.11(12) . .
O3 Sn2 N5 78.55(9) . .
C51 Sn2 N5 118.70(12) . .
O4 Sn2 N5 81.06(9) . .
C45 Sn2 N5 113.00(12) . .
C2A C1A C6A 120.0 . .
C2A C1A H1A1 120.0 . .
C6A C1A H1A1 120.0 . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A H4A 120.0 . .
C5A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.406(4) .
C1 C2 1.527(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N1 1.478(4) .
C2 C15 1.517(5) .
C2 H2 0.9800 .
C3 N1 1.290(4) .
C3 C4 1.433(4) .
C3 H3 0.9300 .
C4 C5 1.403(4) .
C4 C9 1.417(4) .
C5 C6 1.379(4) .
C5 H5 0.9300 .
C6 C7 1.401(5) .
C6 N2 1.422(4) .
C7 C8 1.366(5) .
C7 H7 0.9300 .
C8 C9 1.418(4) .
C8 H8 0.9300 .
C9 O2 1.313(4) .
C10 C14 1.375(5) .
C10 C11 1.378(5) .
C10 N3 1.432(4) .
C11 C12 1.388(5) .
C11 H11 0.9300 .
C12 C13 1.374(5) .
C12 H12 0.9300 .
C13 N4 1.324(5) .
C13 H13 0.9300 .
C14 N4 1.335(5) .
C14 H14 0.9300 .
C15 C16 1.522(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.394(5) .
C17 C22 1.396(5) .
C17 Sn1 2.122(3) .
C18 C19 1.386(5) .
C18 H18 0.9300 .
C19 C20 1.372(5) .
C19 H19 0.9300 .
C20 C21 1.373(5) .
C20 H20 0.9300 .
C21 C22 1.372(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.382(5) .
C23 C28 1.382(5) .
C23 Sn1 2.116(3) .
C24 C25 1.393(6) .
C24 H24 0.9300 .
C25 C26 1.348(6) .
C25 H25 0.9300 .
C26 C27 1.377(6) .
C26 H26 0.9300 .
C27 C28 1.389(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O3 1.407(4) .
C29 C30 1.530(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N5 1.478(4) .
C30 C43 1.517(5) .
C30 H30 0.9800 .
C31 N5 1.287(4) .
C31 C32 1.438(4) .
C31 H31 0.9300 .
C32 C33 1.404(4) .
C32 C37 1.415(4) .
C33 C34 1.381(4) .
C33 H33 0.9300 .
C34 C35 1.404(5) .
C34 N6 1.417(4) .
C35 C36 1.356(5) .
C35 H35 0.9300 .
C36 C37 1.414(4) .
C36 H36 0.9300 .
C37 O4 1.311(4) .
C38 C42 1.375(5) .
C38 C39 1.373(5) .
C38 N7 1.416(4) .
C39 C40 1.368(5) .
C39 H39 0.9300 .
C40 C41 1.370(6) .
C40 H40 0.9300 .
C41 N8 1.316(5) .
C41 H41 0.9300 .
C42 N8 1.331(5) .
C42 H42 0.9300 .
C43 C44 1.526(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.389(5) .
C45 C50 1.392(5) .
C45 Sn2 2.135(4) .
C46 C47 1.378(6) .
C46 H46 0.9300 .
C47 C48 1.366(6) .
C47 H47 0.9300 .
C48 C49 1.375(6) .
C48 H48 0.9300 .
C49 C50 1.397(6) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C56 1.374(5) .
C51 C52 1.381(5) .
C51 Sn2 2.124(3) .
C52 C53 1.378(6) .
C52 H52 0.9300 .
C53 C54 1.356(6) .
C53 H53 0.9300 .
C54 C55 1.355(6) .
C54 H54 0.9300 .
C55 C56 1.391(6) .
C55 H55 0.9300 .
C56 H56 0.9300 .
N1 Sn1 2.163(3) .
N2 N3 1.244(4) .
N5 Sn2 2.172(3) .
N6 N7 1.256(3) .
O1 Sn1 2.058(2) .
O2 Sn1 2.124(2) .
O3 Sn2 2.058(2) .
O4 Sn2 2.125(2) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A H1A1 0.9300 .
C2A C3A 1.3900 .
C2A H2A 0.9300 .
C3A C4A 1.3900 .
C3A H3A 0.9300 .
C4A C5A 1.3900 .
C4A H4A 0.9300 .
C5A C6A 1.3900 .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 N1 -51.2(4) . . . .
O1 C1 C2 C15 66.5(4) . . . .
N1 C3 C4 C5 -169.3(3) . . . .
N1 C3 C4 C9 11.4(5) . . . .
C9 C4 C5 C6 -1.2(5) . . . .
C3 C4 C5 C6 179.5(3) . . . .
C4 C5 C6 C7 1.4(5) . . . .
C4 C5 C6 N2 -177.1(3) . . . .
C5 C6 C7 C8 -0.4(6) . . . .
N2 C6 C7 C8 177.9(4) . . . .
C6 C7 C8 C9 -0.8(6) . . . .
C7 C8 C9 O2 179.8(3) . . . .
C7 C8 C9 C4 1.1(5) . . . .
C5 C4 C9 O2 -178.7(3) . . . .
C3 C4 C9 O2 0.5(5) . . . .
C5 C4 C9 C8 -0.1(5) . . . .
C3 C4 C9 C8 179.2(3) . . . .
C14 C10 C11 C12 -0.5(5) . . . .
N3 C10 C11 C12 -177.9(3) . . . .
C10 C11 C12 C13 1.0(5) . . . .
C11 C12 C13 N4 -1.7(6) . . . .
C11 C10 C14 N4 0.6(6) . . . .
N3 C10 C14 N4 178.2(4) . . . .
N1 C2 C15 C16 179.8(3) . . . .
C1 C2 C15 C16 64.2(5) . . . .
C22 C17 C18 C19 0.5(6) . . . .
Sn1 C17 C18 C19 -176.8(3) . . . .
C17 C18 C19 C20 0.4(7) . . . .
C18 C19 C20 C21 -1.6(7) . . . .
C19 C20 C21 C22 1.9(7) . . . .
C20 C21 C22 C17 -1.0(6) . . . .
C18 C17 C22 C21 -0.2(5) . . . .
Sn1 C17 C22 C21 177.0(3) . . . .
C28 C23 C24 C25 0.9(6) . . . .
Sn1 C23 C24 C25 -175.2(3) . . . .
C23 C24 C25 C26 -0.7(7) . . . .
C24 C25 C26 C27 0.1(7) . . . .
C25 C26 C27 C28 0.1(7) . . . .
C24 C23 C28 C27 -0.7(5) . . . .
Sn1 C23 C28 C27 175.4(3) . . . .
C26 C27 C28 C23 0.2(6) . . . .
O3 C29 C30 N5 53.1(4) . . . .
O3 C29 C30 C43 -65.8(4) . . . .
N5 C31 C32 C33 167.3(3) . . . .
N5 C31 C32 C37 -15.2(5) . . . .
C37 C32 C33 C34 0.6(5) . . . .
C31 C32 C33 C34 178.2(3) . . . .
C32 C33 C34 C35 -2.4(5) . . . .
C32 C33 C34 N6 178.2(3) . . . .
C33 C34 C35 C36 2.1(5) . . . .
N6 C34 C35 C36 -178.6(3) . . . .
C34 C35 C36 C37 0.1(6) . . . .
C35 C36 C37 O4 -179.4(3) . . . .
C35 C36 C37 C32 -1.9(5) . . . .
C33 C32 C37 O4 178.9(3) . . . .
C31 C32 C37 O4 1.4(5) . . . .
C33 C32 C37 C36 1.6(5) . . . .
C31 C32 C37 C36 -175.9(3) . . . .
C42 C38 C39 C40 0.6(6) . . . .
N7 C38 C39 C40 178.0(4) . . . .
C38 C39 C40 C41 -0.1(7) . . . .
C39 C40 C41 N8 -0.5(8) . . . .
C39 C38 C42 N8 -0.6(7) . . . .
N7 C38 C42 N8 -178.3(4) . . . .
N5 C30 C43 C44 179.7(3) . . . .
C29 C30 C43 C44 -64.7(4) . . . .
C50 C45 C46 C47 0.4(6) . . . .
Sn2 C45 C46 C47 179.7(3) . . . .
C45 C46 C47 C48 -1.6(7) . . . .
C46 C47 C48 C49 1.5(8) . . . .
C47 C48 C49 C50 -0.1(8) . . . .
C46 C45 C50 C49 0.9(6) . . . .
Sn2 C45 C50 C49 -178.4(3) . . . .
C48 C49 C50 C45 -1.1(7) . . . .
C56 C51 C52 C53 -1.9(6) . . . .
Sn2 C51 C52 C53 178.6(4) . . . .
C51 C52 C53 C54 1.3(8) . . . .
C52 C53 C54 C55 -0.1(8) . . . .
C53 C54 C55 C56 -0.4(8) . . . .
C52 C51 C56 C55 1.3(6) . . . .
Sn2 C51 C56 C55 -179.2(4) . . . .
C54 C55 C56 C51 -0.2(8) . . . .
C4 C3 N1 C2 178.7(3) . . . .
C4 C3 N1 Sn1 13.1(5) . . . .
C15 C2 N1 C3 107.9(4) . . . .
C1 C2 N1 C3 -130.5(3) . . . .
C15 C2 N1 Sn1 -84.6(3) . . . .
C1 C2 N1 Sn1 37.1(3) . . . .
C5 C6 N2 N3 172.0(3) . . . .
C7 C6 N2 N3 -6.4(5) . . . .
C6 N2 N3 C10 179.5(3) . . . .
C14 C10 N3 N2 178.7(3) . . . .
C11 C10 N3 N2 -3.9(5) . . . .
C12 C13 N4 C14 1.7(6) . . . .
C10 C14 N4 C13 -1.2(6) . . . .
C32 C31 N5 C30 -177.1(3) . . . .
C32 C31 N5 Sn2 -9.8(5) . . . .
C43 C30 N5 C31 -107.5(4) . . . .
C29 C30 N5 C31 130.6(3) . . . .
C43 C30 N5 Sn2 83.3(3) . . . .
C29 C30 N5 Sn2 -38.6(3) . . . .
C33 C34 N6 N7 -177.4(3) . . . .
C35 C34 N6 N7 3.3(5) . . . .
C34 N6 N7 C38 179.7(3) . . . .
C42 C38 N7 N6 -178.2(3) . . . .
C39 C38 N7 N6 4.4(6) . . . .
C40 C41 N8 C42 0.5(8) . . . .
C38 C42 N8 C41 0.1(7) . . . .
C2 C1 O1 Sn1 41.8(3) . . . .
C8 C9 O2 Sn1 145.5(3) . . . .
C4 C9 O2 Sn1 -35.9(4) . . . .
C30 C29 O3 Sn2 -42.8(4) . . . .
C36 C37 O4 Sn2 -146.6(2) . . . .
C32 C37 O4 Sn2 36.1(4) . . . .
C6A C1A C2A C3A 0.0 . . . .
C1A C2A C3A C4A 0.0 . . . .
C2A C3A C4A C5A 0.0 . . . .
C3A C4A C5A C6A 0.0 . . . .
C4A C5A C6A C1A 0.0 . . . .
C2A C1A C6A C5A 0.0 . . . .
