# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ic16333
_database_code_depnum_ccdc_archive 'CCDC 1049534'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'tris-NHSn 2a'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H135 N6 Sn3'
_chemical_formula_weight         2353.69

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4902(3)
_cell_length_b                   17.8054(4)
_cell_length_c                   32.1772(7)
_cell_angle_alpha                85.9683(10)
_cell_angle_beta                 84.8475(10)
_cell_angle_gamma                88.9623(9)
_cell_volume                     5970.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54319
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2430
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54319
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20824
_reflns_number_gt                13250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS KappaCCD'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The isotropic restraints 
 (ISOR; Sheldrick, 2008) are applied for the file toluenes solvents and a 
 phenyl ring (C86 - C90). The distance and isotropic restraints are used to
 the hexane solvent. The rigid-bond restraint (DELU) applied to the C94 and 
 C95. The distance retraints (DFIX) are also applied for a phenyl ring (C39 
 - C44) and 3 toluene solvents.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1232P)²+4.1212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20824
_refine_ls_number_parameters     1380
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2059
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.09386(5) 0.17031(2) 0.437929(12) 0.04421(15) Uani 1 1 d . . .
Sn2 Sn -0.15475(5) 0.70498(2) 0.245745(13) 0.04931(16) Uani 1 1 d . . .
Sn3 Sn 0.11617(6) 0.17047(3) 0.083393(13) 0.05649(18) Uani 1 1 d . . .
N1 N 0.1211(5) 0.1551(2) 0.37427(13) 0.0350(11) Uani 1 1 d . . .
N2 N 0.0486(5) 0.2767(2) 0.41187(13) 0.0362(12) Uani 1 1 d . . .
N3 N -0.0941(5) 0.6206(3) 0.28780(14) 0.0389(12) Uani 1 1 d . . .
N4 N -0.1316(5) 0.6137(3) 0.20878(13) 0.0390(12) Uani 1 1 d . . .
N5 N 0.0550(5) 0.2741(3) 0.10392(13) 0.0420(13) Uani 1 1 d . . .
N6 N 0.1195(5) 0.1515(3) 0.14745(14) 0.0386(12) Uani 1 1 d . . .
C1 C 0.0901(5) 0.2162(3) 0.34784(16) 0.0313(13) Uani 1 1 d . . .
C2 C 0.0536(6) 0.2839(3) 0.36820(16) 0.0335(13) Uani 1 1 d . . .
C3 C 0.0243(6) 0.3473(3) 0.34376(17) 0.0348(14) Uani 1 1 d . . .
H3 H 0.0030 0.3924 0.3571 0.042 Uiso 1 1 calc R . .
C4 C 0.0244(6) 0.3486(3) 0.30014(17) 0.0360(14) Uani 1 1 d . . .
C5 C -0.0053(6) 0.4185(3) 0.27532(16) 0.0331(13) Uani 1 1 d . . .
C6 C -0.0295(6) 0.4869(3) 0.29391(16) 0.0336(13) Uani 1 1 d . . .
H6 H -0.0190 0.4890 0.3228 0.040 Uiso 1 1 calc R . .
C7 C -0.0677(6) 0.5512(3) 0.27188(17) 0.0349(14) Uani 1 1 d . . .
C8 C -0.0825(6) 0.5480(3) 0.22789(17) 0.0358(14) Uani 1 1 d . . .
C9 C -0.0528(6) 0.4816(3) 0.20937(17) 0.0361(14) Uani 1 1 d . . .
H9 H -0.0599 0.4800 0.1802 0.043 Uiso 1 1 calc R . .
C10 C -0.0127(6) 0.4163(3) 0.23163(16) 0.0333(13) Uani 1 1 d . . .
C11 C 0.0180(5) 0.3463(3) 0.21093(16) 0.0325(13) Uani 1 1 d . . .
C12 C 0.0193(6) 0.3440(3) 0.16764(17) 0.0364(14) Uani 1 1 d . . .
H12 H -0.0024 0.3884 0.1516 0.044 Uiso 1 1 calc R . .
C13 C 0.0510(6) 0.2798(3) 0.14733(16) 0.0356(14) Uani 1 1 d . . .
C14 C 0.0844(6) 0.2125(3) 0.17120(17) 0.0352(14) Uani 1 1 d . . .
C15 C 0.0803(6) 0.2139(3) 0.21392(17) 0.0359(14) Uani 1 1 d . . .
H15 H 0.0980 0.1688 0.2300 0.043 Uiso 1 1 calc R . .
C16 C 0.0508(6) 0.2801(3) 0.23480(16) 0.0341(13) Uani 1 1 d . . .
C17 C 0.0550(6) 0.2812(3) 0.28054(16) 0.0339(13) Uani 1 1 d . . .
C18 C 0.0881(5) 0.2173(3) 0.30497(16) 0.0336(13) Uani 1 1 d . . .
H18 H 0.1103 0.1725 0.2915 0.040 Uiso 1 1 calc R . .
C19 C 0.1483(6) 0.0816(3) 0.35642(17) 0.0385(15) Uani 1 1 d . . .
H19 H 0.0718 0.0681 0.3422 0.046 Uiso 1 1 calc R . .
C20 C 0.2639(6) 0.0820(3) 0.32411(17) 0.0388(15) Uani 1 1 d . . .
C21 C 0.3603(7) 0.1334(4) 0.3227(2) 0.0538(18) Uani 1 1 d . . .
H21 H 0.3590 0.1684 0.3437 0.065 Uiso 1 1 calc R . .
C22 C 0.4593(8) 0.1353(5) 0.2913(3) 0.076(2) Uani 1 1 d . . .
H22 H 0.5246 0.1717 0.2905 0.091 Uiso 1 1 calc R . .
C23 C 0.4627(9) 0.0841(6) 0.2613(3) 0.083(3) Uani 1 1 d . . .
H23 H 0.5307 0.0849 0.2397 0.099 Uiso 1 1 calc R . .
C24 C 0.3670(9) 0.0315(5) 0.2626(2) 0.072(2) Uani 1 1 d . . .
H24 H 0.3696 -0.0040 0.2418 0.087 Uiso 1 1 calc R . .
C25 C 0.2682(7) 0.0299(4) 0.2935(2) 0.0560(18) Uani 1 1 d . . .
H25 H 0.2028 -0.0065 0.2942 0.067 Uiso 1 1 calc R . .
C26 C 0.1599(7) 0.0240(3) 0.39354(18) 0.0440(16) Uani 1 1 d . . .
C27 C 0.2774(8) 0.0061(4) 0.4080(2) 0.0576(19) Uani 1 1 d . . .
H27 H 0.3539 0.0253 0.3933 0.069 Uiso 1 1 calc R . .
C28 C 0.2823(10) -0.0405(4) 0.4444(2) 0.076(3) Uani 1 1 d . . .
H28 H 0.3625 -0.0527 0.4549 0.091 Uiso 1 1 calc R . .
C29 C 0.1706(11) -0.0694(4) 0.4655(2) 0.077(3) Uani 1 1 d . . .
H29 H 0.1744 -0.1014 0.4903 0.093 Uiso 1 1 calc R . .
C30 C 0.0584(10) -0.0522(4) 0.4510(2) 0.068(2) Uani 1 1 d . . .
H30 H -0.0177 -0.0720 0.4656 0.082 Uiso 1 1 calc R . .
C31 C 0.0505(8) -0.0055(3) 0.41459(19) 0.0536(18) Uani 1 1 d . . .
H31 H -0.0304 0.0058 0.4044 0.064 Uiso 1 1 calc R . .
C32 C 0.0051(6) 0.3417(3) 0.43492(17) 0.0368(14) Uani 1 1 d . . .
H32 H -0.0688 0.3654 0.4211 0.044 Uiso 1 1 calc R . .
C33 C -0.0444(6) 0.3129(3) 0.47888(17) 0.0358(14) Uani 1 1 d . . .
C34 C 0.0393(7) 0.2974(4) 0.51024(18) 0.0474(16) Uani 1 1 d . . .
H34 H 0.1279 0.3081 0.5049 0.057 Uiso 1 1 calc R . .
C35 C -0.0093(8) 0.2662(4) 0.54942(18) 0.0538(19) Uani 1 1 d . . .
H35 H 0.0475 0.2547 0.5704 0.065 Uiso 1 1 calc R . .
C36 C -0.1367(7) 0.2518(4) 0.55815(19) 0.0502(17) Uani 1 1 d . . .
H36 H -0.1685 0.2307 0.5849 0.060 Uiso 1 1 calc R . .
C37 C -0.2166(7) 0.2680(4) 0.5281(2) 0.0527(18) Uani 1 1 d . . .
H37 H -0.3055 0.2592 0.5343 0.063 Uiso 1 1 calc R . .
C38 C -0.1723(7) 0.2976(3) 0.48805(19) 0.0445(16) Uani 1 1 d . . .
H38 H -0.2305 0.3071 0.4673 0.053 Uiso 1 1 calc R . .
C39 C 0.1070(6) 0.4012(3) 0.43455(17) 0.0404(15) Uani 1 1 d D . .
C40 C 0.0760(8) 0.4689(4) 0.4507(3) 0.076(2) Uani 1 1 d D . .
H40 H -0.0088 0.4770 0.4627 0.091 Uiso 1 1 calc R . .
C41 C 0.1652(9) 0.5264(4) 0.4500(3) 0.083(3) Uani 1 1 d D . .
H41 H 0.1406 0.5722 0.4621 0.099 Uiso 1 1 calc R . .
C42 C 0.2843(8) 0.5179(4) 0.4327(3) 0.070(2) Uani 1 1 d D . .
H42 H 0.3434 0.5581 0.4305 0.084 Uiso 1 1 calc R . .
C43 C 0.3189(9) 0.4493(5) 0.4182(4) 0.101(3) Uani 1 1 d D . .
H43 H 0.4049 0.4405 0.4075 0.121 Uiso 1 1 calc R . .
C44 C 0.2288(7) 0.3917(5) 0.4189(3) 0.080(3) Uani 1 1 d D . .
H44 H 0.2545 0.3450 0.4080 0.096 Uiso 1 1 calc R . .
C45 C -0.0724(6) 0.6299(3) 0.33152(16) 0.0367(14) Uani 1 1 d . . .
H45 H 0.0134 0.6072 0.3363 0.044 Uiso 1 1 calc R . .
C46 C -0.1700(6) 0.5908(3) 0.36343(19) 0.0442(16) Uani 1 1 d . . .
C47 C -0.2807(8) 0.5604(5) 0.3526(2) 0.077(3) Uani 1 1 d . . .
H47 H -0.2984 0.5641 0.3241 0.093 Uiso 1 1 calc R . .
C48 C -0.3664(9) 0.5250(7) 0.3818(3) 0.105(4) Uani 1 1 d . . .
H48 H -0.4412 0.5033 0.3733 0.127 Uiso 1 1 calc R . .
C49 C -0.3444(9) 0.5207(6) 0.4229(3) 0.090(3) Uani 1 1 d . . .
H49 H -0.4066 0.4996 0.4434 0.108 Uiso 1 1 calc R . .
C50 C -0.2346(9) 0.5467(6) 0.4341(2) 0.086(3) Uani 1 1 d . . .
H50 H -0.2156 0.5396 0.4624 0.104 Uiso 1 1 calc R . .
C51 C -0.1480(8) 0.5838(5) 0.4048(2) 0.073(3) Uani 1 1 d . . .
H51 H -0.0728 0.6045 0.4135 0.088 Uiso 1 1 calc R . .
C52 C -0.0649(6) 0.7136(3) 0.33715(16) 0.0384(15) Uani 1 1 d . . .
C53 C -0.1735(8) 0.7566(4) 0.34492(18) 0.0512(18) Uani 1 1 d . . .
H53 H -0.2540 0.7324 0.3494 0.061 Uiso 1 1 calc R . .
C54 C -0.1694(10) 0.8345(4) 0.3464(2) 0.065(2) Uani 1 1 d . . .
H54 H -0.2459 0.8636 0.3502 0.079 Uiso 1 1 calc R . .
C55 C -0.0536(11) 0.8676(4) 0.3422(2) 0.072(3) Uani 1 1 d . . .
H55 H -0.0487 0.9205 0.3439 0.087 Uiso 1 1 calc R . .
C56 C 0.0582(9) 0.8257(4) 0.3356(2) 0.067(2) Uani 1 1 d . . .
H56 H 0.1389 0.8498 0.3331 0.080 Uiso 1 1 calc R . .
C57 C 0.0518(7) 0.7484(4) 0.33245(19) 0.0515(18) Uani 1 1 d . . .
H57 H 0.1280 0.7198 0.3271 0.062 Uiso 1 1 calc R . .
C58 C -0.1396(7) 0.6188(3) 0.16329(18) 0.0423(15) Uani 1 1 d . . .
H58 H -0.0519 0.6093 0.1497 0.051 Uiso 1 1 calc R . .
C59 C -0.1766(7) 0.7005(3) 0.15121(17) 0.0471(17) Uani 1 1 d . . .
C60 C -0.3036(8) 0.7234(4) 0.1526(2) 0.061(2) Uani 1 1 d . . .
H60 H -0.3703 0.6877 0.1578 0.073 Uiso 1 1 calc R . .
C61 C -0.3320(10) 0.8003(5) 0.1461(2) 0.078(3) Uani 1 1 d . . .
H61 H -0.4186 0.8171 0.1472 0.094 Uiso 1 1 calc R . .
C62 C -0.2355(12) 0.8514(4) 0.1381(2) 0.078(3) Uani 1 1 d . . .
H62 H -0.2562 0.9033 0.1337 0.094 Uiso 1 1 calc R . .
C63 C -0.1106(11) 0.8292(4) 0.1364(2) 0.071(3) Uani 1 1 d . . .
H63 H -0.0451 0.8656 0.1307 0.085 Uiso 1 1 calc R . .
C64 C -0.0782(8) 0.7527(4) 0.14316(18) 0.0565(19) Uani 1 1 d . . .
H64 H 0.0089 0.7368 0.1422 0.068 Uiso 1 1 calc R . .
C65 C -0.2297(7) 0.5621(4) 0.1481(2) 0.0518(18) Uani 1 1 d . . .
C66 C -0.2099(8) 0.5439(4) 0.1069(2) 0.068(2) Uani 1 1 d . . .
H66 H -0.1461 0.5696 0.0887 0.082 Uiso 1 1 calc R . .
C67 C -0.2814(12) 0.4886(6) 0.0914(4) 0.097(3) Uani 1 1 d . . .
H67 H -0.2673 0.4765 0.0630 0.117 Uiso 1 1 calc R . .
C68 C -0.3730(11) 0.4520(6) 0.1183(4) 0.105(4) Uani 1 1 d . . .
H68 H -0.4202 0.4128 0.1086 0.126 Uiso 1 1 calc R . .
C69 C -0.3987(8) 0.4712(5) 0.1600(4) 0.086(3) Uani 1 1 d . . .
H69 H -0.4641 0.4466 0.1781 0.103 Uiso 1 1 calc R . .
C70 C -0.3254(7) 0.5272(4) 0.1740(3) 0.061(2) Uani 1 1 d . . .
H70 H -0.3419 0.5415 0.2019 0.073 Uiso 1 1 calc R . .
C71 C 0.0089(6) 0.3374(3) 0.07799(16) 0.0403(15) Uani 1 1 d . . .
H71 H -0.0726 0.3556 0.0927 0.048 Uiso 1 1 calc R . .
C72 C 0.0986(7) 0.4041(4) 0.07130(18) 0.0455(16) Uani 1 1 d . . .
C73 C 0.2180(8) 0.4045(5) 0.0863(2) 0.068(2) Uani 1 1 d . . .
H73 H 0.2484 0.3609 0.1012 0.082 Uiso 1 1 calc R . .
C74 C 0.2943(9) 0.4685(6) 0.0797(3) 0.092(3) Uani 1 1 d . . .
H74 H 0.3759 0.4680 0.0903 0.110 Uiso 1 1 calc R . .
C75 C 0.2530(10) 0.5317(5) 0.0581(3) 0.088(3) Uani 1 1 d . . .
H75 H 0.3064 0.5746 0.0531 0.106 Uiso 1 1 calc R . .
C76 C 0.1348(9) 0.5329(4) 0.0439(2) 0.074(2) Uani 1 1 d . . .
H76 H 0.1032 0.5774 0.0301 0.088 Uiso 1 1 calc R . .
C77 C 0.0610(8) 0.4689(4) 0.0496(2) 0.058(2) Uani 1 1 d . . .
H77 H -0.0193 0.4697 0.0381 0.070 Uiso 1 1 calc R . .
C78 C -0.0243(6) 0.3106(3) 0.03653(16) 0.0381(15) Uani 1 1 d . . .
C79 C 0.0711(7) 0.3010(4) 0.00424(18) 0.0476(16) Uani 1 1 d . . .
H79 H 0.1574 0.3131 0.0074 0.057 Uiso 1 1 calc R . .
C80 C 0.0373(8) 0.2734(4) -0.0329(2) 0.060(2) Uani 1 1 d . . .
H80 H 0.1018 0.2664 -0.0550 0.072 Uiso 1 1 calc R . .
C81 C -0.0873(8) 0.2560(4) -0.0380(2) 0.0580(19) Uani 1 1 d . . .
H81 H -0.1081 0.2372 -0.0635 0.070 Uiso 1 1 calc R . .
C82 C -0.1815(8) 0.2656(4) -0.0065(2) 0.060(2) Uani 1 1 d . . .
H82 H -0.2678 0.2542 -0.0100 0.072 Uiso 1 1 calc R . .
C83 C -0.1487(7) 0.2928(4) 0.03144(18) 0.0478(17) Uani 1 1 d . . .
H83 H -0.2134 0.2989 0.0536 0.057 Uiso 1 1 calc R . .
C84 C 0.1488(7) 0.0798(3) 0.17016(18) 0.0445(16) Uani 1 1 d . . .
H84 H 0.2012 0.0912 0.1934 0.053 Uiso 1 1 calc R . .
C85 C 0.2314(8) 0.0314(4) 0.1405(2) 0.057(2) Uani 1 1 d . . .
C86 C 0.3613(10) 0.0338(5) 0.1413(3) 0.083(3) Uani 1 1 d U . .
H86 H 0.4003 0.0638 0.1598 0.099 Uiso 1 1 calc R . .
C87 C 0.4376(12) -0.0129(7) 0.1119(4) 0.120(4) Uani 1 1 d U . .
H87 H 0.5284 -0.0137 0.1108 0.144 Uiso 1 1 calc R . .
C88 C 0.3764(14) -0.0543(6) 0.0868(4) 0.111(4) Uani 1 1 d U . .
H88 H 0.4270 -0.0852 0.0687 0.133 Uiso 1 1 calc R . .
C89 C 0.2538(13) -0.0552(6) 0.0856(3) 0.103(3) Uani 1 1 d U . .
H89 H 0.2170 -0.0841 0.0661 0.124 Uiso 1 1 calc R . .
C90 C 0.1751(10) -0.0129(4) 0.1132(2) 0.077(2) Uani 1 1 d U . .
H90 H 0.0846 -0.0146 0.1133 0.092 Uiso 1 1 calc R . .
C91 C 0.0294(8) 0.0378(4) 0.18974(19) 0.0518(18) Uani 1 1 d . . .
C92 C -0.0925(8) 0.0595(4) 0.1807(2) 0.0576(19) Uani 1 1 d . . .
H92 H -0.1054 0.1031 0.1627 0.069 Uiso 1 1 calc R . .
C93 C -0.1957(9) 0.0172(5) 0.1980(3) 0.078(2) Uani 1 1 d . . .
H93 H -0.2795 0.0318 0.1914 0.093 Uiso 1 1 calc R . .
C94 C -0.1802(11) -0.0443(6) 0.2240(3) 0.092(3) Uani 1 1 d U . .
H94 H -0.2520 -0.0730 0.2355 0.111 Uiso 1 1 calc R . .
C95 C -0.0594(10) -0.0648(5) 0.2335(2) 0.077(2) Uani 1 1 d U . .
H95 H -0.0481 -0.1070 0.2527 0.092 Uiso 1 1 calc R . .
C96 C 0.0435(10) -0.0263(4) 0.2165(2) 0.070(2) Uani 1 1 d . . .
H96 H 0.1267 -0.0430 0.2226 0.084 Uiso 1 1 calc R . .
C1S C 0.2559(9) 0.6377(6) 0.1829(4) 0.094(3) Uani 1 1 d D . .
C2S C 0.3103(10) 0.6730(6) 0.1464(3) 0.095(3) Uani 1 1 d D . .
H2S H 0.3488 0.6452 0.1243 0.114 Uiso 1 1 calc R . .
C3S C 0.3064(10) 0.7482(6) 0.1433(3) 0.093(3) Uani 1 1 d D . .
H3S H 0.3430 0.7732 0.1181 0.112 Uiso 1 1 calc R . .
C4S C 0.2525(10) 0.7928(6) 0.1746(4) 0.107(3) Uani 1 1 d D . .
H4S H 0.2522 0.8463 0.1715 0.128 Uiso 1 1 calc R . .
C5S C 0.2005(11) 0.7542(7) 0.2097(3) 0.111(4) Uani 1 1 d D . .
H5S H 0.1614 0.7819 0.2317 0.133 Uiso 1 1 calc R . .
C6S C 0.2016(9) 0.6785(6) 0.2150(3) 0.090(3) Uani 1 1 d D . .
H6S H 0.1656 0.6536 0.2404 0.108 Uiso 1 1 calc R . .
C7S C 0.2592(11) 0.5552(7) 0.1882(5) 0.155(5) Uani 1 1 d D . .
H7S1 H 0.2166 0.5344 0.1657 0.233 Uiso 1 1 calc R . .
H7S2 H 0.2149 0.5386 0.2153 0.233 Uiso 1 1 calc R . .
H7S3 H 0.3484 0.5374 0.1870 0.233 Uiso 1 1 calc R . .
C8S C 0.4357(12) 0.4088(8) 0.3029(5) 0.141(5) Uani 1 1 d DU . .
C9S C 0.4427(11) 0.3448(7) 0.3264(4) 0.120(4) Uani 1 1 d DU . .
H9S H 0.3676 0.3198 0.3385 0.144 Uiso 1 1 calc R . .
C10S C 0.5580(15) 0.3170(9) 0.3325(5) 0.172(6) Uani 1 1 d DU . .
H10S H 0.5646 0.2736 0.3512 0.207 Uiso 1 1 calc R . .
C11S C 0.6702(14) 0.3486(8) 0.3127(5) 0.155(5) Uani 1 1 d DU . .
H11S H 0.7531 0.3283 0.3163 0.186 Uiso 1 1 calc R . .
C12S C 0.6483(15) 0.4124(9) 0.2872(5) 0.161(6) Uani 1 1 d DU . .
H12S H 0.7208 0.4318 0.2703 0.194 Uiso 1 1 calc R . .
C13S C 0.5415(12) 0.4495(7) 0.2834(4) 0.120(4) Uani 1 1 d DU . .
H13S H 0.5355 0.4980 0.2692 0.144 Uiso 1 1 calc R . .
C14S C 0.3143(13) 0.4463(8) 0.2971(5) 0.172(6) Uani 1 1 d DU . .
H14A H 0.2691 0.4200 0.2772 0.258 Uiso 1 1 calc R . .
H14B H 0.3294 0.4985 0.2863 0.258 Uiso 1 1 calc R . .
H14C H 0.2623 0.4458 0.3240 0.258 Uiso 1 1 calc R . .
C15S C 0.4878(9) 0.2713(5) 0.1901(3) 0.084(3) Uani 1 1 d DU . .
C16S C 0.4742(11) 0.2377(6) 0.1521(3) 0.106(3) Uani 1 1 d DU . .
H16S H 0.3935 0.2336 0.1413 0.127 Uiso 1 1 calc R . .
C17S C 0.5865(13) 0.2111(7) 0.1317(3) 0.123(4) Uani 1 1 d DU . .
H17S H 0.5820 0.1870 0.1064 0.147 Uiso 1 1 calc R . .
C18S C 0.7004(13) 0.2184(7) 0.1463(4) 0.125(4) Uani 1 1 d DU . .
H18S H 0.7748 0.2014 0.1304 0.150 Uiso 1 1 calc R . .
C19S C 0.7131(12) 0.2484(6) 0.1822(4) 0.113(4) Uani 1 1 d DU . .
H19S H 0.7944 0.2506 0.1928 0.136 Uiso 1 1 calc R . .
C20S C 0.6109(9) 0.2747(5) 0.2026(3) 0.084(3) Uani 1 1 d DU . .
H20S H 0.6213 0.2980 0.2277 0.101 Uiso 1 1 calc R . .
C21S C 0.3721(12) 0.3050(8) 0.2106(4) 0.153(5) Uani 1 1 d DU . .
H21A H 0.3362 0.2702 0.2335 0.230 Uiso 1 1 calc R . .
H21B H 0.3088 0.3149 0.1902 0.230 Uiso 1 1 calc R . .
H21C H 0.3940 0.3524 0.2219 0.230 Uiso 1 1 calc R . .
C22S C 0.7653(7) 0.1012(5) 0.3379(2) 0.063(2) Uani 1 1 d . . .
C23S C 0.7865(7) 0.1481(5) 0.3687(3) 0.069(2) Uani 1 1 d . . .
H23S H 0.8288 0.1945 0.3615 0.083 Uiso 1 1 calc R . .
C24S C 0.7464(9) 0.1279(5) 0.4105(3) 0.076(2) Uani 1 1 d . . .
H24S H 0.7617 0.1601 0.4317 0.091 Uiso 1 1 calc R . .
C25S C 0.6852(9) 0.0614(6) 0.4202(3) 0.082(3) Uani 1 1 d . . .
H25S H 0.6563 0.0475 0.4485 0.099 Uiso 1 1 calc R . .
C26S C 0.6653(9) 0.0149(5) 0.3898(3) 0.079(2) Uani 1 1 d . . .
H26S H 0.6248 -0.0321 0.3971 0.094 Uiso 1 1 calc R . .
C27S C 0.7027(8) 0.0350(4) 0.3490(3) 0.064(2) Uani 1 1 d . . .
H27S H 0.6852 0.0028 0.3280 0.077 Uiso 1 1 calc R . .
C28S C 0.8064(8) 0.1227(5) 0.2922(2) 0.081(3) Uani 1 1 d . . .
H28A H 0.8765 0.0894 0.2825 0.122 Uiso 1 1 calc R . .
H28B H 0.8354 0.1750 0.2892 0.122 Uiso 1 1 calc R . .
H28C H 0.7338 0.1176 0.2755 0.122 Uiso 1 1 calc R . .
C29S C 0.4332(12) 0.2801(8) 0.5044(5) 0.127(4) Uani 1 1 d DU . .
C30S C 0.3757(12) 0.2499(8) 0.5400(4) 0.121(4) Uani 1 1 d U . .
H30S H 0.3641 0.2777 0.5642 0.145 Uiso 1 1 calc R . .
C31S C 0.3324(13) 0.1749(9) 0.5406(5) 0.138(5) Uani 1 1 d U . .
H31S H 0.2827 0.1544 0.5648 0.166 Uiso 1 1 calc R . .
C32S C 0.3595(14) 0.1313(10) 0.5081(5) 0.149(5) Uani 1 1 d U . .
H32S H 0.3378 0.0796 0.5093 0.179 Uiso 1 1 calc R . .
C33S C 0.4209(12) 0.1681(8) 0.4730(4) 0.122(4) Uani 1 1 d U . .
H33S H 0.4363 0.1377 0.4499 0.147 Uiso 1 1 calc R . .
C34S C 0.4655(11) 0.2433(8) 0.4649(4) 0.125(4) Uani 1 1 d U . .
H34S H 0.5072 0.2651 0.4396 0.150 Uiso 1 1 calc R . .
C35S C 0.4846(19) 0.3552(11) 0.4942(6) 0.230(9) Uani 1 1 d DU . .
H35A H 0.4287 0.3840 0.4760 0.345 Uiso 1 1 calc R . .
H35B H 0.5706 0.3513 0.4798 0.345 Uiso 1 1 calc R . .
H35C H 0.4891 0.3809 0.5200 0.345 Uiso 1 1 calc R . .
C36S C 0.4448(13) 0.7111(7) 0.3191(5) 0.148(5) Uani 1 1 d DU . .
C37S C 0.4709(14) 0.7586(8) 0.2840(4) 0.164(6) Uani 1 1 d DU . .
H37S H 0.4795 0.7418 0.2565 0.197 Uiso 1 1 calc R . .
C38S C 0.4825(14) 0.8273(9) 0.2918(5) 0.160(6) Uani 1 1 d DU . .
H38S H 0.5065 0.8622 0.2688 0.192 Uiso 1 1 calc R . .
C39S C 0.4625(13) 0.8558(8) 0.3318(5) 0.156(5) Uani 1 1 d DU . .
H39S H 0.4683 0.9081 0.3353 0.187 Uiso 1 1 calc R . .
C40S C 0.4351(12) 0.8064(8) 0.3646(4) 0.127(4) Uani 1 1 d DU . .
H40S H 0.4243 0.8243 0.3918 0.153 Uiso 1 1 calc R . .
C41S C 0.4222(12) 0.7309(7) 0.3602(4) 0.134(4) Uani 1 1 d DU . .
H41S H 0.4000 0.6955 0.3831 0.161 Uiso 1 1 calc R . .
C42S C 0.4177(17) 0.6375(7) 0.3089(5) 0.200 Uiso 1 1 d D . .
H42A H 0.4926 0.6048 0.3126 0.300 Uiso 1 1 calc R . .
H42B H 0.3973 0.6387 0.2798 0.300 Uiso 1 1 calc R . .
H42C H 0.3446 0.6179 0.3273 0.300 Uiso 1 1 calc R . .
C43S C 0.5796(19) 0.8096(8) 0.0040(5) 0.198(7) Uiso 1 1 d D . .
C44S C 0.5472(14) 0.7760(7) -0.0291(4) 0.150(5) Uiso 1 1 d D . .
H44S H 0.5338 0.8045 -0.0544 0.180 Uiso 1 1 calc R . .
C45S C 0.5343(12) 0.7032(7) -0.0259(4) 0.128(4) Uiso 1 1 d D . .
H45S H 0.5105 0.6812 -0.0501 0.153 Uiso 1 1 calc R . .
C46S C 0.5519(14) 0.6514(7) 0.0103(4) 0.156(5) Uiso 1 1 d D . .
H46S H 0.5423 0.5983 0.0114 0.188 Uiso 1 1 calc R . .
C47S C 0.5850(13) 0.6919(7) 0.0431(4) 0.137(4) Uiso 1 1 d D . .
H47S H 0.5963 0.6653 0.0692 0.164 Uiso 1 1 calc R . .
C48S C 0.6018(10) 0.7668(6) 0.0397(3) 0.108(3) Uiso 1 1 d D . .
H48S H 0.6299 0.7906 0.0627 0.130 Uiso 1 1 calc R . .
C49S C 0.603(2) 0.8907(9) -0.0027(7) 0.273(11) Uiso 1 1 d D . .
H49A H 0.6924 0.9008 0.0013 0.410 Uiso 1 1 calc R . .
H49B H 0.5466 0.9177 0.0174 0.410 Uiso 1 1 calc R . .
H49C H 0.5853 0.9080 -0.0312 0.410 Uiso 1 1 calc R . .
C50S C -0.0386(13) 0.0366(7) 0.0056(5) 0.208(8) Uani 1 1 d DU . .
H50A H 0.0140 0.0740 0.0175 0.249 Uiso 1 1 calc R . .
H50B H -0.0820 0.0602 -0.0181 0.249 Uiso 1 1 calc R . .
C51S C -0.1308(17) -0.0048(11) 0.0387(6) 0.247(10) Uani 1 1 d DU . .
H51A H -0.1753 -0.0453 0.0263 0.296 Uiso 1 1 calc R . .
H51B H -0.0843 -0.0274 0.0620 0.296 Uiso 1 1 calc R . .
C52S C -0.2215(19) 0.0524(12) 0.0532(7) 0.291(12) Uani 1 1 d DU . .
H52A H -0.2069 0.0994 0.0358 0.436 Uiso 1 1 calc R . .
H52B H -0.2098 0.0611 0.0823 0.436 Uiso 1 1 calc R . .
H52C H -0.3089 0.0354 0.0512 0.436 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
Sn1 N1 2.079(4) . ?
Sn1 N2 2.082(4) . ?
Sn2 N4 2.079(5) . ?
Sn2 N3 2.080(4) . ?
Sn3 N6 2.069(4) . ?
Sn3 N5 2.074(5) . ?
N1 C1 1.384(7) . ?
N1 C19 1.480(7) . ?
N2 C2 1.398(7) . ?
N2 C32 1.463(7) . ?
N3 C7 1.385(7) . ?
N3 C45 1.466(7) . ?
N4 C8 1.395(7) . ?
N4 C58 1.470(7) . ?
N5 C13 1.404(7) . ?
N5 C71 1.457(7) . ?
N6 C14 1.397(7) . ?
N6 C84 1.467(7) . ?
C1 C18 1.381(7) . ?
C1 C2 1.442(8) . ?
C2 C3 1.376(7) . ?
C3 C4 1.402(7) . ?
C4 C17 1.414(8) . ?
C4 C5 1.474(7) . ?
C5 C6 1.404(7) . ?
C5 C10 1.418(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.443(7) . ?
C8 C9 1.379(8) . ?
C9 C10 1.400(7) . ?
C10 C11 1.471(8) . ?
C11 C12 1.396(7) . ?
C11 C16 1.416(7) . ?
C12 C13 1.378(8) . ?
C13 C14 1.432(7) . ?
C14 C15 1.373(7) . ?
C15 C16 1.413(8) . ?
C16 C17 1.478(7) . ?
C17 C18 1.393(7) . ?
C19 C20 1.525(9) . ?
C19 C26 1.530(7) . ?
C20 C21 1.371(9) . ?
C20 C25 1.397(9) . ?
C21 C22 1.380(10) . ?
C22 C23 1.371(12) . ?
C23 C24 1.383(12) . ?
C24 C25 1.371(10) . ?
C26 C31 1.373(9) . ?
C26 C27 1.380(10) . ?
C27 C28 1.392(9) . ?
C28 C29 1.389(13) . ?
C29 C30 1.328(12) . ?
C30 C31 1.396(9) . ?
C32 C39 1.517(9) . ?
C32 C33 1.519(8) . ?
C33 C38 1.376(9) . ?
C33 C34 1.406(8) . ?
C34 C35 1.398(9) . ?
C35 C36 1.366(10) . ?
C36 C37 1.349(9) . ?
C37 C38 1.399(9) . ?
C39 C44 1.343(9) . ?
C39 C40 1.367(8) . ?
C40 C41 1.398(10) . ?
C41 C42 1.332(10) . ?
C42 C43 1.369(10) . ?
C43 C44 1.405(10) . ?
C45 C52 1.519(8) . ?
C45 C46 1.524(8) . ?
C46 C51 1.367(9) . ?
C46 C47 1.373(10) . ?
C47 C48 1.368(11) . ?
C48 C49 1.359(12) . ?
C49 C50 1.337(12) . ?
C50 C51 1.391(10) . ?
C52 C57 1.373(9) . ?
C52 C53 1.375(9) . ?
C53 C54 1.393(9) . ?
C54 C55 1.351(12) . ?
C55 C56 1.387(12) . ?
C56 C57 1.390(10) . ?
C58 C65 1.529(9) . ?
C58 C59 1.531(8) . ?
C59 C60 1.384(10) . ?
C59 C64 1.397(10) . ?
C60 C61 1.401(10) . ?
C61 C62 1.368(13) . ?
C62 C63 1.359(12) . ?
C63 C64 1.406(10) . ?
C65 C70 1.374(10) . ?
C65 C66 1.386(10) . ?
C66 C67 1.394(12) . ?
C67 C68 1.376(15) . ?
C68 C69 1.409(14) . ?
C69 C70 1.393(11) . ?
C71 C78 1.519(8) . ?
C71 C72 1.520(9) . ?
C72 C77 1.376(9) . ?
C72 C73 1.382(10) . ?
C73 C74 1.398(11) . ?
C74 C75 1.364(12) . ?
C75 C76 1.359(12) . ?
C76 C77 1.382(10) . ?
C78 C83 1.375(9) . ?
C78 C79 1.393(9) . ?
C79 C80 1.401(9) . ?
C80 C81 1.376(10) . ?
C81 C82 1.367(10) . ?
C82 C83 1.418(9) . ?
C84 C85 1.531(9) . ?
C84 C91 1.533(10) . ?
C85 C86 1.367(12) . ?
C85 C90 1.397(11) . ?
C86 C87 1.475(14) . ?
C87 C88 1.341(16) . ?
C88 C89 1.292(15) . ?
C89 C90 1.405(12) . ?
C91 C92 1.380(10) . ?
C91 C96 1.395(9) . ?
C92 C93 1.383(11) . ?
C93 C94 1.347(13) . ?
C94 C95 1.368(14) . ?
C95 C96 1.343(12) . ?
C1S C2S 1.376(11) . ?
C1S C6S 1.379(11) . ?
C1S C7S 1.467(10) . ?
C2S C3S 1.336(11) . ?
C3S C4S 1.399(11) . ?
C4S C5S 1.357(11) . ?
C5S C6S 1.346(11) . ?
C8S C9S 1.328(12) . ?
C8S C13S 1.412(12) . ?
C8S C14S 1.447(11) . ?
C9S C10S 1.324(13) . ?
C10S C11S 1.396(13) . ?
C11S C12S 1.382(13) . ?
C12S C13S 1.302(13) . ?
C15S C20S 1.390(11) . ?
C15S C16S 1.419(11) . ?
C15S C21S 1.468(12) . ?
C16S C17S 1.388(12) . ?
C17S C18S 1.335(13) . ?
C18S C19S 1.326(13) . ?
C19S C20S 1.302(12) . ?
C22S C27S 1.369(11) . ?
C22S C23S 1.376(10) . ?
C22S C28S 1.518(11) . ?
C23S C24S 1.395(11) . ?
C24S C25S 1.361(12) . ?
C25S C26S 1.359(12) . ?
C26S C27S 1.361(11) . ?
C29S C30S 1.327(17) . ?
C29S C35S 1.455(15) . ?
C29S C34S 1.482(17) . ?
C30S C31S 1.417(17) . ?
C31S C32S 1.353(18) . ?
C32S C33S 1.377(17) . ?
C33S C34S 1.425(17) . ?
C36S C37S 1.373(13) . ?
C36S C41S 1.391(13) . ?
C36S C42S 1.414(11) . ?
C37S C38S 1.277(13) . ?
C38S C39S 1.413(13) . ?
C39S C40S 1.340(13) . ?
C40S C41S 1.372(12) . ?
C43S C44S 1.331(11) . ?
C43S C48S 1.367(11) . ?
C43S C49S 1.468(12) . ?
C44S C45S 1.302(11) . ?
C45S C46S 1.457(11) . ?
C46S C47S 1.391(11) . ?
C47S C48S 1.343(10) . ?
C50S C51S 1.529(16) . ?
C50S C50S 1.568(18) 2 ?
C51S C52S 1.454(17) . ?

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
N1 Sn1 N2 78.11(17) . . ?
N4 Sn2 N3 78.06(17) . . ?
N6 Sn3 N5 78.48(17) . . ?
C1 N1 C19 118.8(4) . . ?
C1 N1 Sn1 116.0(4) . . ?
C19 N1 Sn1 124.4(3) . . ?
C2 N2 C32 118.1(4) . . ?
C2 N2 Sn1 115.6(3) . . ?
C32 N2 Sn1 126.1(3) . . ?
C7 N3 C45 118.5(4) . . ?
C7 N3 Sn2 115.9(3) . . ?
C45 N3 Sn2 125.5(3) . . ?
C8 N4 C58 119.0(5) . . ?
C8 N4 Sn2 115.8(3) . . ?
C58 N4 Sn2 124.1(3) . . ?
C13 N5 C71 118.8(5) . . ?
C13 N5 Sn3 115.1(3) . . ?
C71 N5 Sn3 125.9(3) . . ?
C14 N6 C84 117.4(4) . . ?
C14 N6 Sn3 116.1(3) . . ?
C84 N6 Sn3 126.4(4) . . ?
C18 C1 N1 126.5(5) . . ?
C18 C1 C2 118.3(5) . . ?
N1 C1 C2 115.2(5) . . ?
C3 C2 N2 126.7(5) . . ?
C3 C2 C1 118.4(5) . . ?
N2 C2 C1 114.9(5) . . ?
C2 C3 C4 123.2(5) . . ?
C3 C4 C17 118.1(5) . . ?
C3 C4 C5 121.0(5) . . ?
C17 C4 C5 120.9(5) . . ?
C6 C5 C10 118.9(5) . . ?
C6 C5 C4 121.8(5) . . ?
C10 C5 C4 119.3(5) . . ?
C7 C6 C5 122.6(5) . . ?
C6 C7 N3 126.2(5) . . ?
C6 C7 C8 118.5(5) . . ?
N3 C7 C8 115.2(5) . . ?
C9 C8 N4 126.6(5) . . ?
C9 C8 C7 118.6(5) . . ?
N4 C8 C7 114.7(5) . . ?
C8 C9 C10 122.9(5) . . ?
C9 C10 C5 118.3(5) . . ?
C9 C10 C11 121.5(5) . . ?
C5 C10 C11 120.2(5) . . ?
C12 C11 C16 118.6(5) . . ?
C12 C11 C10 121.3(5) . . ?
C16 C11 C10 120.1(5) . . ?
C13 C12 C11 122.5(5) . . ?
C12 C13 N5 125.2(5) . . ?
C12 C13 C14 119.3(5) . . ?
N5 C13 C14 115.5(5) . . ?
C15 C14 N6 126.8(5) . . ?
C15 C14 C13 118.5(5) . . ?
N6 C14 C13 114.7(5) . . ?
C14 C15 C16 122.4(5) . . ?
C15 C16 C11 118.6(5) . . ?
C15 C16 C17 121.2(5) . . ?
C11 C16 C17 120.1(5) . . ?
C18 C17 C4 119.0(5) . . ?
C18 C17 C16 121.7(5) . . ?
C4 C17 C16 119.3(5) . . ?
C1 C18 C17 123.0(5) . . ?
N1 C19 C20 113.8(5) . . ?
N1 C19 C26 106.4(4) . . ?
C20 C19 C26 113.5(5) . . ?
C21 C20 C25 118.9(6) . . ?
C21 C20 C19 122.9(6) . . ?
C25 C20 C19 118.2(6) . . ?
C20 C21 C22 121.3(7) . . ?
C23 C22 C21 119.6(9) . . ?
C22 C23 C24 119.8(8) . . ?
C25 C24 C23 120.7(8) . . ?
C24 C25 C20 119.8(8) . . ?
C31 C26 C27 119.9(6) . . ?
C31 C26 C19 119.0(6) . . ?
C27 C26 C19 120.9(6) . . ?
C26 C27 C28 119.0(8) . . ?
C29 C28 C27 120.4(8) . . ?
C30 C29 C28 119.8(7) . . ?
C29 C30 C31 121.1(8) . . ?
C26 C31 C30 119.8(8) . . ?
N2 C32 C39 113.0(5) . . ?
N2 C32 C33 107.9(4) . . ?
C39 C32 C33 112.8(5) . . ?
C38 C33 C34 118.6(5) . . ?
C38 C33 C32 120.0(5) . . ?
C34 C33 C32 121.3(6) . . ?
C35 C34 C33 119.3(7) . . ?
C36 C35 C34 121.4(6) . . ?
C37 C36 C35 118.8(6) . . ?
C36 C37 C38 122.0(7) . . ?
C33 C38 C37 119.9(6) . . ?
C44 C39 C40 116.8(7) . . ?
C44 C39 C32 123.6(6) . . ?
C40 C39 C32 119.6(6) . . ?
C39 C40 C41 122.0(8) . . ?
C42 C41 C40 121.0(8) . . ?
C41 C42 C43 117.9(8) . . ?
C42 C43 C44 120.8(8) . . ?
C39 C44 C43 121.5(8) . . ?
N3 C45 C52 108.0(4) . . ?
N3 C45 C46 114.5(5) . . ?
C52 C45 C46 112.1(5) . . ?
C51 C46 C47 117.1(6) . . ?
C51 C46 C45 120.0(6) . . ?
C47 C46 C45 122.9(6) . . ?
C48 C47 C46 121.9(7) . . ?
C49 C48 C47 120.0(8) . . ?
C50 C49 C48 119.5(8) . . ?
C49 C50 C51 120.7(7) . . ?
C46 C51 C50 120.6(7) . . ?
C57 C52 C53 118.8(6) . . ?
C57 C52 C45 119.9(6) . . ?
C53 C52 C45 121.3(6) . . ?
C52 C53 C54 122.2(8) . . ?
C55 C54 C53 118.1(8) . . ?
C54 C55 C56 121.2(7) . . ?
C55 C56 C57 119.8(8) . . ?
C52 C57 C56 119.9(7) . . ?
N4 C58 C65 114.5(5) . . ?
N4 C58 C59 106.4(4) . . ?
C65 C58 C59 112.6(5) . . ?
C60 C59 C64 120.9(6) . . ?
C60 C59 C58 121.1(6) . . ?
C64 C59 C58 117.7(6) . . ?
C59 C60 C61 118.8(8) . . ?
C62 C61 C60 120.3(9) . . ?
C63 C62 C61 121.2(8) . . ?
C62 C63 C64 120.2(8) . . ?
C59 C64 C63 118.6(8) . . ?
C70 C65 C66 119.4(7) . . ?
C70 C65 C58 122.7(6) . . ?
C66 C65 C58 117.9(7) . . ?
C65 C66 C67 121.6(9) . . ?
C68 C67 C66 118.0(10) . . ?
C67 C68 C69 121.8(9) . . ?
C70 C69 C68 118.1(10) . . ?
C65 C70 C69 121.1(8) . . ?
N5 C71 C78 109.7(5) . . ?
N5 C71 C72 114.7(5) . . ?
C78 C71 C72 111.2(5) . . ?
C77 C72 C73 116.6(7) . . ?
C77 C72 C71 119.6(6) . . ?
C73 C72 C71 123.7(6) . . ?
C72 C73 C74 120.6(7) . . ?
C75 C74 C73 120.9(8) . . ?
C76 C75 C74 119.4(8) . . ?
C75 C76 C77 119.5(8) . . ?
C72 C77 C76 122.9(7) . . ?
C83 C78 C79 119.8(6) . . ?
C83 C78 C71 119.7(5) . . ?
C79 C78 C71 120.5(6) . . ?
C78 C79 C80 118.8(7) . . ?
C81 C80 C79 121.4(7) . . ?
C82 C81 C80 120.1(6) . . ?
C81 C82 C83 119.2(7) . . ?
C78 C83 C82 120.8(6) . . ?
N6 C84 C85 108.6(5) . . ?
N6 C84 C91 113.5(5) . . ?
C85 C84 C91 111.6(5) . . ?
C86 C85 C90 121.3(7) . . ?
C86 C85 C84 117.9(7) . . ?
C90 C85 C84 120.7(7) . . ?
C85 C86 C87 116.3(10) . . ?
C88 C87 C86 118.8(11) . . ?
C89 C88 C87 124.7(12) . . ?
C88 C89 C90 119.5(11) . . ?
C85 C90 C89 119.3(10) . . ?
C92 C91 C96 118.2(7) . . ?
C92 C91 C84 122.3(6) . . ?
C96 C91 C84 119.4(7) . . ?
C91 C92 C93 119.4(8) . . ?
C94 C93 C92 121.5(10) . . ?
C93 C94 C95 118.9(9) . . ?
C96 C95 C94 121.3(9) . . ?
C95 C96 C91 120.6(9) . . ?
C2S C1S C6S 121.2(9) . . ?
C2S C1S C7S 119.1(10) . . ?
C6S C1S C7S 119.6(10) . . ?
C3S C2S C1S 116.9(9) . . ?
C2S C3S C4S 124.7(9) . . ?
C5S C4S C3S 115.1(10) . . ?
C6S C5S C4S 123.4(11) . . ?
C5S C6S C1S 118.7(9) . . ?
C9S C8S C13S 125.3(12) . . ?
C9S C8S C14S 121.5(12) . . ?
C13S C8S C14S 113.1(12) . . ?
C10S C9S C8S 117.7(12) . . ?
C9S C10S C11S 122.9(14) . . ?
C12S C11S C10S 113.1(13) . . ?
C13S C12S C11S 128.6(15) . . ?
C12S C13S C8S 111.5(12) . . ?
C20S C15S C16S 117.0(9) . . ?
C20S C15S C21S 126.0(10) . . ?
C16S C15S C21S 116.8(10) . . ?
C17S C16S C15S 115.8(10) . . ?
C18S C17S C16S 122.2(12) . . ?
C19S C18S C17S 122.2(13) . . ?
C20S C19S C18S 118.2(13) . . ?
C19S C20S C15S 124.7(10) . . ?
C27S C22S C23S 118.6(8) . . ?
C27S C22S C28S 120.1(7) . . ?
C23S C22S C28S 121.3(8) . . ?
C22S C23S C24S 120.5(8) . . ?
C25S C24S C23S 119.1(8) . . ?
C26S C25S C24S 120.4(9) . . ?
C25S C26S C27S 120.5(8) . . ?
C26S C27S C22S 120.9(8) . . ?
C30S C29S C35S 130.2(17) . . ?
C30S C29S C34S 127.7(15) . . ?
C35S C29S C34S 102.0(15) . . ?
C29S C30S C31S 117.9(14) . . ?
C32S C31S C30S 122.3(16) . . ?
C31S C32S C33S 114.6(16) . . ?
C32S C33S C34S 132.0(15) . . ?
C33S C34S C29S 105.2(13) . . ?
C37S C36S C41S 127.3(12) . . ?
C37S C36S C42S 111.8(12) . . ?
C41S C36S C42S 119.9(12) . . ?
C38S C37S C36S 113.7(14) . . ?
C37S C38S C39S 125.3(15) . . ?
C40S C39S C38S 117.7(13) . . ?
C39S C40S C41S 122.3(13) . . ?
C40S C41S C36S 113.6(12) . . ?
C44S C43S C48S 119.4(13) . . ?
C44S C43S C49S 115.6(14) . . ?
C48S C43S C49S 124.7(14) . . ?
C45S C44S C43S 118.4(13) . . ?
C44S C45S C46S 127.8(12) . . ?
C47S C46S C45S 109.3(11) . . ?
C48S C47S C46S 123.2(12) . . ?
C47S C48S C43S 121.9(12) . . ?
C51S C50S C50S 94.0(13) . 2 ?
C52S C51S C50S 105.1(14) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.141
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
