# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1500452'
_audit_update_record             
;
2016-08-22 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 Cl2 N4 Sn'
_chemical_formula_sum            'C26 H46 Cl2 N4 Sn'
_chemical_formula_weight         604.26

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.291(3)
_cell_length_b                   21.844(7)
_cell_length_c                   12.742(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.679(18)
_cell_angle_gamma                90
_cell_volume                     2743.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.74


_exptl_special_details           
;
The crystal was immersed in a film of 
perfluoropolyether oil, mounted on a polyimide 
microloop (MicroMounts of MiTeGen) and 
transferred to stream of cold nitrogen (Oxford 
Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.148
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            25351
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5604
_reflns_number_gt                5551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+0.4690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5604
_refine_ls_number_parameters     300
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0135
_refine_ls_wR_factor_ref         0.0346
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.37878(2) 0.57654(2) 0.50647(2) 0.00961(4) Uani 1 1 d . . . . .
Cl1 Cl 0.25175(6) 0.67680(2) 0.53089(5) 0.01303(11) Uani 1 1 d . . . . .
N1 N 0.68906(19) 0.60069(9) 0.55077(16) 0.0115(4) Uani 1 1 d . . . . .
C1 C 0.5636(2) 0.63502(9) 0.53182(18) 0.0101(4) Uani 1 1 d . . . . .
Cl2 Cl 0.49612(6) 0.47938(2) 0.46779(5) 0.01550(12) Uani 1 1 d . . . . .
N2 N 0.57924(19) 0.70492(8) 0.70286(15) 0.0103(4) Uani 1 1 d . . . . .
C2 C 0.5670(2) 0.69483(9) 0.59926(18) 0.0097(4) Uani 1 1 d . . . . .
C4 C 0.5419(2) 0.68130(10) 0.43793(19) 0.0108(4) Uani 1 1 d . . . . .
N4 N 0.5160(2) 0.67108(8) 0.33236(16) 0.0126(4) Uani 1 1 d . . . . .
C3 C 0.5552(2) 0.73251(10) 0.50724(18) 0.0111(4) Uani 1 1 d . . . . .
N3 N 0.5482(2) 0.79653(9) 0.49662(16) 0.0121(4) Uani 1 1 d . . . . .
C5 C 0.7264(2) 0.56602(10) 0.65357(19) 0.0128(5) Uani 1 1 d . . . . .
H01G H 0.6480 0.5437 0.6609 0.015 Uiso 1 1 calc R U . . .
H01H H 0.7552 0.5941 0.7149 0.015 Uiso 1 1 calc R U . . .
C6 C 0.8407(2) 0.52129(11) 0.6559(2) 0.0166(5) Uani 1 1 d . . . . .
H00V H 0.8666 0.5000 0.7257 0.020 Uiso 1 1 calc R U . . .
H00W H 0.8090 0.4910 0.5985 0.020 Uiso 1 1 calc R U . . .
C9 C 0.8059(2) 0.63596(10) 0.5394(2) 0.0153(5) Uani 1 1 d . . . . .
H016 H 0.8365 0.6638 0.6009 0.018 Uiso 1 1 calc R U . . .
H017 H 0.7790 0.6601 0.4727 0.018 Uiso 1 1 calc R U . . .
C17 C 0.4750(2) 0.78680(10) 0.7847(2) 0.0154(5) Uani 1 1 d . . . . .
H00K H 0.3956 0.7891 0.7215 0.018 Uiso 1 1 calc R U . . .
H00L H 0.4907 0.8271 0.8180 0.018 Uiso 1 1 calc R U . . .
C16 C 0.4503(2) 0.74067(11) 0.86706(19) 0.0158(5) Uani 1 1 d . . . . .
H00I H 0.5264 0.7413 0.9330 0.019 Uiso 1 1 calc R U . . .
H00J H 0.3694 0.7521 0.8869 0.019 Uiso 1 1 calc R U . . .
C8 C 0.9211(2) 0.59325(13) 0.5357(2) 0.0199(5) Uani 1 1 d . . . . .
H00E H 0.9980 0.6171 0.5295 0.024 Uiso 1 1 calc R U . . .
H00F H 0.8921 0.5669 0.4720 0.024 Uiso 1 1 calc R U . . .
C7 C 0.9632(3) 0.55412(13) 0.6395(2) 0.0209(5) Uani 1 1 d . . . . .
H01A H 1.0306 0.5244 0.6333 0.025 Uiso 1 1 calc R U . . .
H01B H 1.0034 0.5800 0.7023 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3367(2) 0.53538(11) 0.64490(19) 0.0155(5) Uani 1 1 d . . . . .
H00O H 0.2796 0.5003 0.6217 0.023 Uiso 1 1 calc R U . . .
H00P H 0.2914 0.5644 0.6788 0.023 Uiso 1 1 calc R U . . .
H00Q H 0.4202 0.5229 0.6966 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2320(3) 0.56944(11) 0.3495(2) 0.0183(5) Uani 1 1 d . . . . .
H013 H 0.2536 0.5351 0.3106 0.027 Uiso 1 1 calc R U . . .
H014 H 0.2330 0.6062 0.3085 0.027 Uiso 1 1 calc R U . . .
H015 H 0.1435 0.5638 0.3589 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4332(2) 0.67639(11) 0.81870(19) 0.0148(5) Uani 1 1 d . . . . .
H00C H 0.3512 0.6747 0.7577 0.018 Uiso 1 1 calc R U . . .
H00D H 0.4238 0.6474 0.8737 0.018 Uiso 1 1 calc R U . . .
C14 C 0.5549(2) 0.65853(10) 0.77921(18) 0.0123(5) Uani 1 1 d . . . . .
H01C H 0.6349 0.6548 0.8416 0.015 Uiso 1 1 calc R U . . .
H01D H 0.5381 0.6191 0.7427 0.015 Uiso 1 1 calc R U . . .
C18 C 0.5968(2) 0.76757(10) 0.74856(19) 0.0140(5) Uani 1 1 d . . . . .
H00X H 0.6090 0.7959 0.6935 0.017 Uiso 1 1 calc R U . . .
H00Y H 0.6776 0.7691 0.8107 0.017 Uiso 1 1 calc R U . . .
C20 C 0.4140(3) 0.82445(11) 0.4626(2) 0.0182(5) Uani 1 1 d . . . . .
H00T H 0.3533 0.8022 0.4948 0.022 Uiso 1 1 calc R U . . .
H00U H 0.3779 0.8221 0.3836 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4214(3) 0.89099(11) 0.4986(2) 0.0229(6) Uani 1 1 d . . . . .
H00G H 0.4459 0.8931 0.5779 0.027 Uiso 1 1 calc R U . . .
H00H H 0.3333 0.9101 0.4695 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5268(3) 0.92539(10) 0.4575(2) 0.0223(6) Uani 1 1 d . . . . .
H01I H 0.4956 0.9282 0.3783 0.027 Uiso 1 1 calc R U . . .
H01J H 0.5368 0.9667 0.4869 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6634(3) 0.89330(11) 0.4918(2) 0.0229(6) Uani 1 1 d . . . . .
H01E H 0.7259 0.9141 0.4595 0.028 Uiso 1 1 calc R U . . .
H01F H 0.7004 0.8952 0.5709 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6498(3) 0.82717(10) 0.4556(2) 0.0183(5) Uani 1 1 d . . . . .
H011 H 0.6234 0.8251 0.3763 0.022 Uiso 1 1 calc R U . . .
H012 H 0.7365 0.8066 0.4833 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4768(2) 0.72000(10) 0.25036(18) 0.0142(5) Uani 1 1 d . . . . .
H018 H 0.4725 0.7586 0.2869 0.017 Uiso 1 1 calc R U . . .
H019 H 0.3873 0.7115 0.2016 0.017 Uiso 1 1 calc R U . . .
C28 C 0.5774(3) 0.72530(11) 0.1841(2) 0.0177(5) Uani 1 1 d . . . . .
H00A H 0.6641 0.7393 0.2311 0.021 Uiso 1 1 calc R U . . .
H00B H 0.5451 0.7553 0.1263 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5957(3) 0.66368(11) 0.1340(2) 0.0193(5) Uani 1 1 d . . . . .
H00M H 0.6660 0.6671 0.0973 0.023 Uiso 1 1 calc R U . . .
H00N H 0.5119 0.6524 0.0797 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6344(3) 0.61387(11) 0.2216(2) 0.0168(5) Uani 1 1 d . . . . .
H00Z H 0.6387 0.5747 0.1869 0.020 Uiso 1 1 calc R U . . .
H010 H 0.7236 0.6226 0.2708 0.020 Uiso 1 1 calc R U . . .
C31 C 0.5318(3) 0.61030(10) 0.28677(19) 0.0154(5) Uani 1 1 d . . . . .
H00R H 0.4451 0.5965 0.2396 0.018 Uiso 1 1 calc R U . . .
H00S H 0.5624 0.5809 0.3459 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C12 2.132(2) . ?
Sn1 C11 2.138(3) . ?
Sn1 C1 2.237(2) . ?
Sn1 Cl2 2.5587(8) . ?
Sn1 Cl1 2.6145(8) . ?
N1 C1 1.452(3) . ?
N1 C5 1.466(3) . ?
N1 C9 1.470(3) . ?
C1 C4 1.533(3) . ?
C1 C2 1.559(3) . ?
N2 C2 1.308(3) . ?
N2 C14 1.475(3) . ?
N2 C18 1.478(3) . ?
C2 C3 1.409(3) . ?
C2 C4 2.019(3) . ?
C4 N4 1.313(3) . ?
C4 C3 1.407(3) . ?
N4 C27 1.468(3) . ?
N4 C31 1.477(3) . ?
C3 N3 1.405(3) . ?
N3 C20 1.457(3) . ?
N3 C24 1.459(3) . ?
C5 C6 1.523(3) . ?
C5 H01G 0.9700 . ?
C5 H01H 0.9700 . ?
C6 C7 1.516(4) . ?
C6 H00V 0.9700 . ?
C6 H00W 0.9700 . ?
C9 C8 1.520(3) . ?
C9 H016 0.9700 . ?
C9 H017 0.9700 . ?
C17 C18 1.514(4) . ?
C17 C16 1.528(3) . ?
C17 H00K 0.9700 . ?
C17 H00L 0.9700 . ?
C16 C15 1.523(3) . ?
C16 H00I 0.9700 . ?
C16 H00J 0.9700 . ?
C8 C7 1.529(4) . ?
C8 H00E 0.9700 . ?
C8 H00F 0.9700 . ?
C7 H01A 0.9700 . ?
C7 H01B 0.9700 . ?
C12 H00O 0.9600 . ?
C12 H00P 0.9600 . ?
C12 H00Q 0.9600 . ?
C11 H013 0.9600 . ?
C11 H014 0.9600 . ?
C11 H015 0.9600 . ?
C15 C14 1.528(3) . ?
C15 H00C 0.9700 . ?
C15 H00D 0.9700 . ?
C14 H01C 0.9700 . ?
C14 H01D 0.9700 . ?
C18 H00X 0.9700 . ?
C18 H00Y 0.9700 . ?
C20 C21 1.519(3) . ?
C20 H00T 0.9700 . ?
C20 H00U 0.9700 . ?
C21 C22 1.530(4) . ?
C21 H00G 0.9700 . ?
C21 H00H 0.9700 . ?
C22 C23 1.519(4) . ?
C22 H01I 0.9700 . ?
C22 H01J 0.9700 . ?
C23 C24 1.511(3) . ?
C23 H01E 0.9700 . ?
C23 H01F 0.9700 . ?
C24 H011 0.9700 . ?
C24 H012 0.9700 . ?
C27 C28 1.517(3) . ?
C27 H018 0.9700 . ?
C27 H019 0.9700 . ?
C28 C29 1.524(3) . ?
C28 H00A 0.9700 . ?
C28 H00B 0.9700 . ?
C29 C30 1.528(3) . ?
C29 H00M 0.9700 . ?
C29 H00N 0.9700 . ?
C30 C31 1.521(3) . ?
C30 H00Z 0.9700 . ?
C30 H010 0.9700 . ?
C31 H00R 0.9700 . ?
C31 H00S 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Sn1 C11 119.13(10) . . ?
C12 Sn1 C1 119.18(9) . . ?
C11 Sn1 C1 121.31(10) . . ?
C12 Sn1 Cl2 91.65(7) . . ?
C11 Sn1 Cl2 90.31(7) . . ?
C1 Sn1 Cl2 94.17(6) . . ?
C12 Sn1 Cl1 91.58(7) . . ?
C11 Sn1 Cl1 85.93(7) . . ?
C1 Sn1 Cl1 86.44(6) . . ?
Cl2 Sn1 Cl1 175.91(2) . . ?
C1 N1 C5 114.09(19) . . ?
C1 N1 C9 115.23(18) . . ?
C5 N1 C9 110.28(18) . . ?
N1 C1 C4 113.22(19) . . ?
N1 C1 C2 117.61(18) . . ?
C4 C1 C2 81.53(16) . . ?
N1 C1 Sn1 114.06(14) . . ?
C4 C1 Sn1 109.65(15) . . ?
C2 C1 Sn1 116.20(15) . . ?
C2 N2 C14 124.36(19) . . ?
C2 N2 C18 121.26(19) . . ?
C14 N2 C18 113.64(18) . . ?
N2 C2 C3 134.6(2) . . ?
N2 C2 C1 132.7(2) . . ?
C3 C2 C1 92.74(17) . . ?
N2 C2 C4 177.86(19) . . ?
C3 C2 C4 44.18(12) . . ?
C1 C2 C4 48.68(12) . . ?
N4 C4 C3 137.1(2) . . ?
N4 C4 C1 128.94(19) . . ?
C3 C4 C1 93.92(18) . . ?
N4 C4 C2 175.6(2) . . ?
C3 C4 C2 44.25(13) . . ?
C1 C4 C2 49.79(12) . . ?
C4 N4 C27 122.61(19) . . ?
C4 N4 C31 122.88(19) . . ?
C27 N4 C31 114.41(18) . . ?
N3 C3 C4 137.5(2) . . ?
N3 C3 C2 130.7(2) . . ?
C4 C3 C2 91.57(19) . . ?
C3 N3 C20 117.61(19) . . ?
C3 N3 C24 117.96(19) . . ?
C20 N3 C24 114.65(19) . . ?
N1 C5 C6 110.6(2) . . ?
N1 C5 H01G 109.5 . . ?
C6 C5 H01G 109.5 . . ?
N1 C5 H01H 109.5 . . ?
C6 C5 H01H 109.5 . . ?
H01G C5 H01H 108.1 . . ?
C7 C6 C5 111.2(2) . . ?
C7 C6 H00V 109.4 . . ?
C5 C6 H00V 109.4 . . ?
C7 C6 H00W 109.4 . . ?
C5 C6 H00W 109.4 . . ?
H00V C6 H00W 108.0 . . ?
N1 C9 C8 110.39(19) . . ?
N1 C9 H016 109.6 . . ?
C8 C9 H016 109.6 . . ?
N1 C9 H017 109.6 . . ?
C8 C9 H017 109.6 . . ?
H016 C9 H017 108.1 . . ?
C18 C17 C16 109.97(19) . . ?
C18 C17 H00K 109.7 . . ?
C16 C17 H00K 109.7 . . ?
C18 C17 H00L 109.7 . . ?
C16 C17 H00L 109.7 . . ?
H00K C17 H00L 108.2 . . ?
C15 C16 C17 110.65(19) . . ?
C15 C16 H00I 109.5 . . ?
C17 C16 H00I 109.5 . . ?
C15 C16 H00J 109.5 . . ?
C17 C16 H00J 109.5 . . ?
H00I C16 H00J 108.1 . . ?
C9 C8 C7 110.3(2) . . ?
C9 C8 H00E 109.6 . . ?
C7 C8 H00E 109.6 . . ?
C9 C8 H00F 109.6 . . ?
C7 C8 H00F 109.6 . . ?
H00E C8 H00F 108.1 . . ?
C6 C7 C8 110.0(2) . . ?
C6 C7 H01A 109.7 . . ?
C8 C7 H01A 109.7 . . ?
C6 C7 H01B 109.7 . . ?
C8 C7 H01B 109.7 . . ?
H01A C7 H01B 108.2 . . ?
Sn1 C12 H00O 109.5 . . ?
Sn1 C12 H00P 109.5 . . ?
H00O C12 H00P 109.5 . . ?
Sn1 C12 H00Q 109.5 . . ?
H00O C12 H00Q 109.5 . . ?
H00P C12 H00Q 109.5 . . ?
Sn1 C11 H013 109.5 . . ?
Sn1 C11 H014 109.5 . . ?
H013 C11 H014 109.5 . . ?
Sn1 C11 H015 109.5 . . ?
H013 C11 H015 109.5 . . ?
H014 C11 H015 109.5 . . ?
C16 C15 C14 110.97(19) . . ?
C16 C15 H00C 109.4 . . ?
C14 C15 H00C 109.4 . . ?
C16 C15 H00D 109.4 . . ?
C14 C15 H00D 109.4 . . ?
H00C C15 H00D 108.0 . . ?
N2 C14 C15 110.61(18) . . ?
N2 C14 H01C 109.5 . . ?
C15 C14 H01C 109.5 . . ?
N2 C14 H01D 109.5 . . ?
C15 C14 H01D 109.5 . . ?
H01C C14 H01D 108.1 . . ?
N2 C18 C17 110.99(19) . . ?
N2 C18 H00X 109.4 . . ?
C17 C18 H00X 109.4 . . ?
N2 C18 H00Y 109.4 . . ?
C17 C18 H00Y 109.4 . . ?
H00X C18 H00Y 108.0 . . ?
N3 C20 C21 110.4(2) . . ?
N3 C20 H00T 109.6 . . ?
C21 C20 H00T 109.6 . . ?
N3 C20 H00U 109.6 . . ?
C21 C20 H00U 109.6 . . ?
H00T C20 H00U 108.1 . . ?
C20 C21 C22 110.3(2) . . ?
C20 C21 H00G 109.6 . . ?
C22 C21 H00G 109.6 . . ?
C20 C21 H00H 109.6 . . ?
C22 C21 H00H 109.6 . . ?
H00G C21 H00H 108.1 . . ?
C23 C22 C21 111.3(2) . . ?
C23 C22 H01I 109.4 . . ?
C21 C22 H01I 109.4 . . ?
C23 C22 H01J 109.4 . . ?
C21 C22 H01J 109.4 . . ?
H01I C22 H01J 108.0 . . ?
C24 C23 C22 110.9(2) . . ?
C24 C23 H01E 109.5 . . ?
C22 C23 H01E 109.5 . . ?
C24 C23 H01F 109.5 . . ?
C22 C23 H01F 109.5 . . ?
H01E C23 H01F 108.1 . . ?
N3 C24 C23 110.0(2) . . ?
N3 C24 H011 109.7 . . ?
C23 C24 H011 109.7 . . ?
N3 C24 H012 109.7 . . ?
C23 C24 H012 109.7 . . ?
H011 C24 H012 108.2 . . ?
N4 C27 C28 111.1(2) . . ?
N4 C27 H018 109.4 . . ?
C28 C27 H018 109.4 . . ?
N4 C27 H019 109.4 . . ?
C28 C27 H019 109.4 . . ?
H018 C27 H019 108.0 . . ?
C27 C28 C29 110.6(2) . . ?
C27 C28 H00A 109.5 . . ?
C29 C28 H00A 109.5 . . ?
C27 C28 H00B 109.5 . . ?
C29 C28 H00B 109.5 . . ?
H00A C28 H00B 108.1 . . ?
C28 C29 C30 111.1(2) . . ?
C28 C29 H00M 109.4 . . ?
C30 C29 H00M 109.4 . . ?
C28 C29 H00N 109.4 . . ?
C30 C29 H00N 109.4 . . ?
H00M C29 H00N 108.0 . . ?
C31 C30 C29 111.0(2) . . ?
C31 C30 H00Z 109.4 . . ?
C29 C30 H00Z 109.4 . . ?
C31 C30 H010 109.4 . . ?
C29 C30 H010 109.4 . . ?
H00Z C30 H010 108.0 . . ?
N4 C31 C30 109.9(2) . . ?
N4 C31 H00R 109.7 . . ?
C30 C31 H00R 109.7 . . ?
N4 C31 H00S 109.7 . . ?
C30 C31 H00S 109.7 . . ?
H00R C31 H00S 108.2 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.042


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
