# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nh-m8
_database_code_depnum_ccdc_archive 'CCDC 2195121'
loop_
_audit_author_name
_audit_author_address
'Manuela Winter'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2019-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Sn(Et-tBu-AMD)2]'
_chemical_name_systematic        '[Sn(Et-tBu-AMD)2]'
_chemical_formula_moiety         'C16 H34 N4 Sn'
_chemical_formula_sum            'C16 H34 N4 Sn'
_chemical_formula_weight         401.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sn1C8H17N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3446(3)
_cell_length_b                   10.1540(3)
_cell_length_c                   19.4816(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.756(3)
_cell_angle_gamma                90
_cell_volume                     1987.63(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    99.97(18)
_cell_measurement_theta_max      73.1180
_cell_measurement_theta_min      4.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 10 0.0577
-4 2 11 0.0586
3 -4 -9 0.0213
4 1 -12 0.0210
2 5 -8 0.0213
-2 -6 3 0.0433
-2 -5 9 0.0493
-1 -1 12 0.0535
2 6 -1 0.0246
0 -2 -12 0.0155
-6 1 -1 0.0426
-5 3 -4 0.0425
-5 -2 -6 0.0443
6 -1 4 0.0434

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.4063 3.6126 9.6872 -0.4738 0.8720 0.1226
-3.6499 2.4593 10.8669 -0.4528 0.8335 0.3165
3.2057 -4.2103 -8.8375 0.4775 -0.8786 -0.0091
3.5241 1.2932 -11.7575 0.2946 -0.5428 -0.7865
1.9485 5.0243 -7.9869 -0.0047 0.0078 -1.0000
-2.0918 -6.1167 3.4438 -0.0533 -0.4049 0.9128
-1.9233 -4.6816 8.7678 0.0096 0.0750 0.9971
-1.0546 -1.2957 12.3668 0.0845 0.6446 0.7598
2.0069 6.2880 -0.8088 0.0773 0.5877 -0.8054
-0.0504 -2.1146 -11.6113 -0.1238 -0.9434 -0.3076
-5.9993 1.0247 -1.0056 -0.9471 -0.1217 -0.0295
-4.9872 3.0338 -4.0138 -0.9112 -0.1007 -0.4258
-5.0145 -1.9699 -6.0171 -0.7807 -0.6980 0.0539
5.9990 -1.0333 4.0135 0.9958 0.3137 0.1733

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.786
_diffrn_reflns_theta_min         4.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  38.00   1.00    2.50    --  -41.47  19.00 150.00  126
  2  ω     16.00  61.00   1.00    2.50    --   41.47-125.00 -60.00   45
  3  ω     33.00  60.00   1.00   10.00    --  108.47 -77.00 -60.00   27
  4  ω     43.00 137.00   1.00   10.00    --  108.47 -30.00  30.00   94
  5  ω    105.00 142.00   1.00   10.00    --  108.47 -77.00 -60.00   37
  6  ω     95.00 150.00   1.00   10.00    --  108.47  45.00-120.00   55
  7  ω     91.00 157.00   1.00   10.00    --  108.47  45.00-150.00   66
  8  ω     82.00 108.00   1.00   10.00    --  108.47  61.00-150.00   26
  9  ω     79.00 130.00   1.00   10.00    --  108.47  77.00 -90.00   51
 10  ω    106.00 132.00   1.00   10.00    --  108.47  45.00  60.00   26
 11  ω     91.00 158.00   1.00   10.00    --  108.47 125.00  90.00   67
 12  ω   -120.00 -79.00   1.00    2.50    --  -41.47 -99.00  30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1494843000
_diffrn_orient_matrix_UB_12      -0.0333468000
_diffrn_orient_matrix_UB_13      0.0160838000
_diffrn_orient_matrix_UB_21      0.0255190000
_diffrn_orient_matrix_UB_22      0.0935569000
_diffrn_orient_matrix_UB_23      0.0641023000
_diffrn_orient_matrix_UB_31      -0.0226451000
_diffrn_orient_matrix_UB_32      -0.1147522000
_diffrn_orient_matrix_UB_33      0.0474878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3298
_reflns_number_total             3910
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00F(H00O,H00P)
2.b Idealised Me refined as rotating group:
 C00A(H00C,H00D,H00E), C00B(H00F,H00G,H00H), C00D(H00I,H00J,H00K), C00E(H00L,
 H00M,H00N), C00G(H00Q,H00R,H00S), C00H(H00T,H00U,H00V), C00I(H00W,H00X,H00Y),
 C00J(H00Z,H,HA), C00K(H00,HB,HC), C00L(H0AA,HD,HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn01 Sn 0.47726(3) 0.81507(3) 0.39196(2) 0.01744(15) Uani 1 1 d . . . . .
N002 N 0.4581(4) 0.6959(4) 0.4820(2) 0.0184(8) Uani 1 1 d . . . . .
N003 N 0.6634(4) 0.7367(4) 0.4743(2) 0.0174(8) Uani 1 1 d . . . . .
N004 N 0.2929(4) 0.7020(4) 0.3221(2) 0.0179(8) Uani 1 1 d . . . . .
N005 N 0.5000(5) 0.6466(5) 0.3259(2) 0.0239(9) Uani 1 1 d . . . . .
C006 C 0.5869(5) 0.6906(4) 0.5145(3) 0.0191(10) Uani 1 1 d . . . . .
C007 C 0.8056(5) 0.7693(5) 0.4958(3) 0.0220(10) Uani 1 1 d . . . . .
C008 C 0.3513(5) 0.6529(5) 0.5134(3) 0.0230(10) Uani 1 1 d . . . . .
H00A H 0.380923 0.576361 0.542763 0.028 Uiso 1 1 calc R . . . .
H00B H 0.275941 0.626326 0.476035 0.028 Uiso 1 1 calc R . . . .
C009 C 0.3712(5) 0.6264(5) 0.2947(2) 0.0219(10) Uani 1 1 d . . . . .
C00A C 0.1154(5) 0.8389(6) 0.3383(3) 0.0239(10) Uani 1 1 d . . . . .
H00C H 0.136844 0.817328 0.387709 0.036 Uiso 1 1 calc GR . . . .
H00D H 0.022050 0.858036 0.323017 0.036 Uiso 1 1 calc GR . . . .
H00E H 0.165793 0.914597 0.330683 0.036 Uiso 1 1 calc GR . . . .
C00B C 0.1103(6) 0.7610(6) 0.2171(3) 0.0313(12) Uani 1 1 d . . . . .
H00F H 0.164223 0.833533 0.208871 0.047 Uiso 1 1 calc GR . . . .
H00G H 0.018172 0.786115 0.204224 0.047 Uiso 1 1 calc GR . . . .
H00H H 0.124225 0.687017 0.189056 0.047 Uiso 1 1 calc GR . . . .
C00C C 0.1493(5) 0.7230(5) 0.2964(3) 0.0222(10) Uani 1 1 d . . . . .
C00D C 0.3290(5) 0.5268(5) 0.2364(3) 0.0250(11) Uani 1 1 d . . . . .
H00I H 0.234583 0.513447 0.227397 0.038 Uiso 1 1 calc GR . . . .
H00J H 0.374010 0.444952 0.250448 0.038 Uiso 1 1 calc GR . . . .
H00K H 0.351511 0.558516 0.194343 0.038 Uiso 1 1 calc GR . . . .
C00E C 0.6313(5) 0.6328(5) 0.5878(2) 0.0221(10) Uani 1 1 d . . . . .
H00L H 0.595207 0.684008 0.620281 0.033 Uiso 1 1 calc GR . . . .
H00M H 0.726729 0.633933 0.602353 0.033 Uiso 1 1 calc GR . . . .
H00N H 0.600183 0.543652 0.587487 0.033 Uiso 1 1 calc GR . . . .
C00F C 0.6092(5) 0.5708(5) 0.3109(3) 0.0229(10) Uani 1 1 d . . . . .
H00O H 0.579712 0.480907 0.300073 0.027 Uiso 1 1 calc R . . . .
H00P H 0.681662 0.568853 0.352962 0.027 Uiso 1 1 calc R . . . .
C00G C 0.6608(6) 0.6257(5) 0.2497(3) 0.0278(11) Uani 1 1 d . . . . .
H00Q H 0.591074 0.623092 0.207272 0.042 Uiso 1 1 calc GR . . . .
H00R H 0.734541 0.573431 0.243556 0.042 Uiso 1 1 calc GR . . . .
H00S H 0.689304 0.715046 0.259818 0.042 Uiso 1 1 calc GR . . . .
C00H C 0.8350(5) 0.8429(6) 0.4332(3) 0.0277(11) Uani 1 1 d . . . . .
H00T H 0.817528 0.786325 0.392535 0.042 Uiso 1 1 calc GR . . . .
H00U H 0.926733 0.869224 0.444219 0.042 Uiso 1 1 calc GR . . . .
H00V H 0.779270 0.919467 0.423346 0.042 Uiso 1 1 calc GR . . . .
C00I C 0.8943(5) 0.6459(6) 0.5098(4) 0.0335(13) Uani 1 1 d . . . . .
H00W H 0.876822 0.598427 0.549242 0.050 Uiso 1 1 calc GR . . . .
H00X H 0.986202 0.671874 0.520306 0.050 Uiso 1 1 calc GR . . . .
H00Y H 0.875414 0.590578 0.468702 0.050 Uiso 1 1 calc GR . . . .
C00J C 0.8362(6) 0.8636(5) 0.5593(3) 0.0302(12) Uani 1 1 d . . . . .
H00Z H 0.774235 0.935551 0.550722 0.045 Uiso 1 1 calc GR . . . .
H H 0.925107 0.896985 0.565736 0.045 Uiso 1 1 calc GR . . . .
HA H 0.828375 0.817175 0.601019 0.045 Uiso 1 1 calc GR . . . .
C00K C 0.0688(5) 0.6031(6) 0.3098(3) 0.0330(13) Uani 1 1 d . . . . .
H00 H 0.087209 0.529889 0.282402 0.049 Uiso 1 1 calc GR . . . .
HB H -0.024456 0.623463 0.296226 0.049 Uiso 1 1 calc GR . . . .
HC H 0.093128 0.580787 0.359059 0.049 Uiso 1 1 calc GR . . . .
C00L C 0.3062(6) 0.7589(6) 0.5582(3) 0.0347(13) Uani 1 1 d . . . . .
H0AA H 0.275159 0.834369 0.529298 0.052 Uiso 1 1 calc GR . . . .
HD H 0.379671 0.783903 0.596141 0.052 Uiso 1 1 calc GR . . . .
HE H 0.235462 0.724991 0.577259 0.052 Uiso 1 1 calc GR . . . .


_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
Sn01 N002 2.179(4) . ?
Sn01 N003 2.334(4) . ?
Sn01 N004 2.361(4) . ?
Sn01 N005 2.187(5) . ?
N002 C006 1.333(7) . ?
N002 C008 1.451(7) . ?
N003 C006 1.323(7) . ?
N003 C007 1.468(6) . ?
N004 C009 1.317(7) . ?
N004 C00C 1.466(6) . ?
N005 C009 1.342(7) . ?
N005 C00F 1.452(7) . ?
C006 C00E 1.512(6) . ?
C007 C00H 1.521(8) . ?
C007 C00I 1.538(7) . ?
C007 C00J 1.537(7) . ?
C008 C00L 1.527(8) . ?
C009 C00D 1.506(7) . ?
C00A C00C 1.520(8) . ?
C00B C00C 1.551(7) . ?
C00C C00K 1.532(7) . ?
C00F C00G 1.523(8) . ?

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
N002 Sn01 N003 58.32(15) . . ?
N002 Sn01 N004 88.79(15) . . ?
N002 Sn01 N005 94.74(16) . . ?
N003 Sn01 N004 130.68(14) . . ?
N005 Sn01 N003 87.20(15) . . ?
N005 Sn01 N004 57.68(16) . . ?
C006 N002 Sn01 97.6(3) . . ?
C006 N002 C008 124.3(4) . . ?
C008 N002 Sn01 136.9(3) . . ?
C006 N003 Sn01 90.9(3) . . ?
C006 N003 C007 127.7(4) . . ?
C007 N003 Sn01 136.5(3) . . ?
C009 N004 Sn01 91.5(3) . . ?
C009 N004 C00C 128.2(4) . . ?
C00C N004 Sn01 137.7(3) . . ?
C009 N005 Sn01 98.7(3) . . ?
C009 N005 C00F 124.3(4) . . ?
C00F N005 Sn01 136.9(3) . . ?
N002 C006 C00E 120.6(5) . . ?
N003 C006 N002 112.1(4) . . ?
N003 C006 C00E 127.3(5) . . ?
N003 C007 C00H 105.1(4) . . ?
N003 C007 C00I 112.5(4) . . ?
N003 C007 C00J 111.7(5) . . ?
C00H C007 C00I 108.5(5) . . ?
C00H C007 C00J 107.3(4) . . ?
C00J C007 C00I 111.3(4) . . ?
N002 C008 C00L 113.3(5) . . ?
N004 C009 N005 111.6(4) . . ?
N004 C009 C00D 126.9(5) . . ?
N005 C009 C00D 121.5(5) . . ?
N004 C00C C00A 105.9(4) . . ?
N004 C00C C00B 112.2(5) . . ?
N004 C00C C00K 112.0(4) . . ?
C00A C00C C00B 107.7(4) . . ?
C00A C00C C00K 108.7(5) . . ?
C00K C00C C00B 110.1(4) . . ?
N005 C00F C00G 113.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.834
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
