#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:16:53 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127011.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_7127011
loop_
_publ_author_name
'Dorantes, Michael J.'
'Moore, James T.'
'Bill, Eckhard'
'Mienert, Bernd'
'Lu, Connie C.'
_publ_section_title
;
 Bimetallic iron-tin catalyst for N₂ to NH₃ and a
 silyldiazenido model intermediate.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11030
_journal_page_last               11033
_journal_paper_doi               10.1039/d0cc04563b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C39 H60 N4 P3 Sn, C12 H24 Li O3, C4 H8 O'
_chemical_formula_sum            'C55 H92 Li N4 O4 P3 Sn'
_chemical_formula_weight         1091.86
_chemical_name_common            '17092; (THF)3LiSnL'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25d9xt
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.6945(8)
_cell_length_b                   13.6945(8)
_cell_length_c                   18.3276(11)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.81
_cell_volume                     2976.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle Rev. 836 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.606
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
; 
 Flack x determined using 1705 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+2.8695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                4622
_reflns_number_total             5996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04563b3.cif
_cod_data_source_block           (THF)3LiSnL_17092
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127010--7127013.cif.
;
_cod_original_cell_volume        2976.7(4)
_cod_database_code               7127011
_shelx_shelxl_version_number     2016/6
_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   0.932
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
Sn1 Sn 0.333333 0.666667 0.47964(4) 0.03957(16) Uani 1 3 d S T P C .
P3 P 0.63201(15) 1.02304(15) 0.51684(12) 0.0573(4) Uani 1 1 d . . . . .
N1 N 0.4231(4) 0.8320(4) 0.5292(3) 0.0424(10) Uani 1 1 d . . . . .
N2 N 0.333333 0.666667 0.6258(6) 0.044(2) Uani 1 3 d S T P . .
C1 C 0.3255(5) 0.7643(6) 0.6413(3) 0.0478(13) Uani 1 1 d . . . . .
C2 C 0.2693(7) 0.7728(7) 0.7017(4) 0.0623(18) Uani 1 1 d . . . . .
H2 H 0.234510 0.712093 0.735321 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2639(8) 0.8702(8) 0.7130(5) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.224051 0.876232 0.753508 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3180(7) 0.9589(7) 0.6638(4) 0.0624(19) Uani 1 1 d . . . . .
H4 H 0.316566 1.026653 0.672024 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3736(6) 0.9509(6) 0.6036(4) 0.0568(16) Uani 1 1 d . . . . .
H5 H 0.410348 1.013187 0.571243 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3765(5) 0.8523(5) 0.5896(3) 0.0481(13) Uani 1 1 d . . . . .
C7 C 0.4887(4) 0.9250(4) 0.4794(6) 0.0464(10) Uani 1 1 d . . . . .
H7A H 0.448429 0.967203 0.470753 0.056 Uiso 1 1 calc R U . . .
H7B H 0.496187 0.894761 0.431997 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6991(6) 1.0976(6) 0.4307(5) 0.0600(17) Uani 1 1 d . . . . .
H8 H 0.688066 1.041571 0.391958 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6444(7) 1.1651(6) 0.4076(5) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.679169 1.205510 0.362214 0.102 Uiso 1 1 calc R U . . .
H9B H 0.655033 1.219536 0.445882 0.102 Uiso 1 1 calc R U . . .
H9C H 0.563616 1.114133 0.399669 0.102 Uiso 1 1 calc R U . . .
C10 C 0.8260(7) 1.1796(8) 0.4422(8) 0.105(4) Uani 1 1 d . . . . .
H10A H 0.863814 1.136773 0.453596 0.158 Uiso 1 1 calc R U . . .
H10B H 0.836539 1.230791 0.482616 0.158 Uiso 1 1 calc R U . . .
H10C H 0.858412 1.223540 0.397531 0.158 Uiso 1 1 calc R U . . .
C12 C 0.6829(8) 0.8549(8) 0.4672(9) 0.096(4) Uani 1 1 d . . . . .
H12A H 0.605736 0.805152 0.450064 0.143 Uiso 1 1 calc R U . A 1
H12B H 0.716853 0.809431 0.481469 0.143 Uiso 1 1 calc R U . A 1
H12C H 0.727568 0.906750 0.428039 0.143 Uiso 1 1 calc R U . A 1
Li1 Li 0.333333 0.666667 0.3083(12) 0.052(6) Uani 1 3 d S T P . .
C11 C 0.6808(7) 0.9209(8) 0.5315(6) 0.080(3) Uani 0.77(10) 1 d . . P B 1
H11 H 0.624015 0.863239 0.565398 0.096 Uiso 0.77(10) 1 calc R U P B 1
C13 C 0.7945(19) 0.981(4) 0.577(3) 0.114(11) Uani 0.77(10) 1 d . U P B 1
H13A H 0.799032 0.924895 0.608321 0.171 Uiso 0.77(10) 1 calc R U P B 1
H13B H 0.795771 1.040086 0.607571 0.171 Uiso 0.77(10) 1 calc R U P B 1
H13C H 0.858975 1.013827 0.543676 0.171 Uiso 0.77(10) 1 calc R U P B 1
C11' C 0.6808(7) 0.9209(8) 0.5315(6) 0.080(3) Uani 0.23(10) 1 d . . P B 2
H11' H 0.630170 0.865507 0.568905 0.096 Uiso 0.23(10) 1 calc R U P B 2
C13' C 0.810(8) 0.967(8) 0.558(3) 0.09(2) Uani 0.23(10) 1 d . U P B 2
H13D H 0.825620 0.904422 0.557564 0.128 Uiso 0.23(10) 1 calc R U P B 2
H13E H 0.819891 0.997512 0.607265 0.128 Uiso 0.23(10) 1 calc R U P B 2
H13F H 0.861680 1.025964 0.524432 0.128 Uiso 0.23(10) 1 calc R U P B 2
O1 O 0.3384(9) 0.8030(9) 0.2793(7) 0.084(3) Uani 0.747(11) 1 d D . P C 1
C14 C 0.2483(14) 0.8303(13) 0.2808(11) 0.108(6) Uani 0.747(11) 1 d D . P C 1
H14A H 0.196861 0.794168 0.238934 0.129 Uiso 0.747(11) 1 calc R U P C 1
H14B H 0.204141 0.801380 0.326312 0.129 Uiso 0.747(11) 1 calc R U P C 1
C15 C 0.294(2) 0.9434(19) 0.2771(16) 0.144(7) Uani 0.747(11) 1 d D . P C 1
H15A H 0.293343 0.974027 0.325983 0.173 Uiso 0.747(11) 1 calc R U P C 1
H15B H 0.249118 0.962589 0.243520 0.173 Uiso 0.747(11) 1 calc R U P C 1
C16 C 0.4113(14) 0.9923(10) 0.2500(8) 0.100(4) Uani 0.747(11) 1 d D U P C 1
H16A H 0.417691 1.020566 0.199465 0.120 Uiso 0.747(11) 1 calc R U P C 1
H16B H 0.464190 1.055453 0.281509 0.120 Uiso 0.747(11) 1 calc R U P C 1
C17 C 0.4359(11) 0.9010(11) 0.2523(8) 0.096(4) Uani 0.747(11) 1 d D U P C 1
H17A H 0.454845 0.886385 0.202879 0.115 Uiso 0.747(11) 1 calc R U P C 1
H17B H 0.501085 0.921091 0.284793 0.115 Uiso 0.747(11) 1 calc R U P C 1
O1' O 0.359(3) 0.794(3) 0.2503(16) 0.084(3) Uani 0.253(11) 1 d D . P C 2
C14' C 0.340(3) 0.798(3) 0.1718(16) 0.087(8) Uani 0.253(11) 1 d D . P C 2
H14C H 0.413090 0.834551 0.145409 0.105 Uiso 0.253(11) 1 calc R U P C 2
H14D H 0.292980 0.720589 0.152314 0.105 Uiso 0.253(11) 1 calc R U P C 2
C15' C 0.286(5) 0.859(5) 0.164(2) 0.144(7) Uani 0.253(11) 1 d D . P C 2
H15C H 0.206472 0.807854 0.151188 0.173 Uiso 0.253(11) 1 calc R U P C 2
H15D H 0.321887 0.914287 0.124213 0.173 Uiso 0.253(11) 1 calc R U P C 2
C16' C 0.291(6) 0.921(5) 0.233(3) 0.130(15) Uani 0.253(11) 1 d D U P C 2
H16C H 0.338194 1.003631 0.226533 0.156 Uiso 0.253(11) 1 calc R U P C 2
H16D H 0.215043 0.902559 0.249317 0.156 Uiso 0.253(11) 1 calc R U P C 2
C17' C 0.344(5) 0.879(4) 0.2864(19) 0.117(11) Uani 0.253(11) 1 d D U P C 2
H17C H 0.417725 0.942189 0.302731 0.140 Uiso 0.253(11) 1 calc R U P C 2
H17D H 0.294737 0.847177 0.329705 0.140 Uiso 0.253(11) 1 calc R U P C 2
O2 O -0.006(2) 1.0441(18) 0.3502(12) 0.129(8) Uani 0.3333 1 d D . P D -1
C18 C -0.086(3) 0.988(5) 0.2883(19) 0.133(10) Uani 0.3333 1 d D . P D -1
H18A H -0.142839 0.909757 0.302389 0.159 Uiso 0.3333 1 calc R U P D -1
H18B H -0.126431 1.029223 0.277314 0.159 Uiso 0.3333 1 calc R U P D -1
C19 C -0.028(3) 0.985(6) 0.227(2) 0.129(8) Uani 0.3333 1 d D . P D -1
H19A H -0.060810 0.998280 0.181898 0.154 Uiso 0.3333 1 calc R U P D -1
H19B H -0.030982 0.911994 0.222314 0.154 Uiso 0.3333 1 calc R U P D -1
C20 C 0.089(3) 1.078(3) 0.2379(17) 0.129(8) Uani 0.3333 1 d D . P D -1
H20A H 0.143140 1.059434 0.215152 0.154 Uiso 0.3333 1 calc R U P D -1
H20B H 0.099707 1.149068 0.216564 0.154 Uiso 0.3333 1 calc R U P D -1
C21 C 0.104(2) 1.088(5) 0.3179(17) 0.133(10) Uani 0.3333 1 d D . P D -1
H21A H 0.140474 1.045422 0.335039 0.159 Uiso 0.3333 1 calc R U P D -1
H21B H 0.153219 1.168555 0.331749 0.159 Uiso 0.3333 1 calc R U P D -1
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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N1 Sn1 N1 103.62(15) 2_665 3_565 ?
N1 Sn1 N1 103.62(15) 2_665 . ?
N1 Sn1 N1 103.62(15) 3_565 . ?
N1 Sn1 Li1 114.83(13) 2_665 . ?
N1 Sn1 Li1 114.83(13) 3_565 . ?
N1 Sn1 Li1 114.83(13) . . ?
C11' P3 C8 105.9(4) . . ?
C11 P3 C8 105.9(4) . . ?
C11' P3 C7 99.1(3) . . ?
C11 P3 C7 99.1(3) . . ?
C8 P3 C7 97.8(4) . . ?
C6 N1 C7 118.3(5) . . ?
C6 N1 Sn1 118.2(4) . . ?
C7 N1 Sn1 115.6(4) . . ?
C1 N2 C1 116.1(3) 2_665 . ?
C1 N2 C1 116.1(3) 2_665 3_565 ?
C1 N2 C1 116.1(3) . 3_565 ?
C2 C1 C6 121.5(7) . . ?
C2 C1 N2 123.0(7) . . ?
C6 C1 N2 115.5(6) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.6(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 125.8(6) . . ?
N1 C6 C1 116.7(6) . . ?
C5 C6 C1 117.5(6) . . ?
N1 C7 P3 111.4(5) . . ?
N1 C7 H7A 109.3 . . ?
P3 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
P3 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C10 108.4(6) . . ?
C9 C8 P3 108.3(5) . . ?
C10 C8 P3 110.7(7) . . ?
C9 C8 H8 109.8 . . ?
C10 C8 H8 109.8 . . ?
P3 C8 H8 109.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 Li1 O1 112.5(7) 2_665 3_565 ?
O1 Li1 O1 112.5(7) 2_665 . ?
O1 Li1 O1 112.5(7) 3_565 . ?
O1 Li1 O1' 19.1(9) 2_665 2_665 ?
O1 Li1 O1' 110.4(14) 3_565 2_665 ?
O1 Li1 O1' 97.7(13) . 2_665 ?
O1' Li1 O1' 92.4(16) 2_665 . ?
O1 Li1 O1' 97.7(13) 2_665 3_565 ?
O1 Li1 O1' 19.1(9) 3_565 3_565 ?
O1 Li1 O1' 110.4(14) . 3_565 ?
O1' Li1 O1' 92.4(15) 2_665 3_565 ?
O1' Li1 O1' 92.4(16) . 3_565 ?
O1 Li1 Sn1 106.2(8) 2_665 . ?
O1 Li1 Sn1 106.2(8) 3_565 . ?
O1 Li1 Sn1 106.2(8) . . ?
O1' Li1 Sn1 123.6(11) 2_665 . ?
O1' Li1 Sn1 123.6(11) . . ?
O1' Li1 Sn1 123.6(11) 3_565 . ?
C12 C11 C13 115(2) . . ?
C12 C11 P3 117.9(7) . . ?
C13 C11 P3 109(2) . . ?
C12 C11 H11 104.8 . . ?
C13 C11 H11 104.8 . . ?
P3 C11 H11 104.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11' C13' 97(2) . . ?
C12 C11' P3 117.9(7) . . ?
C13' C11' P3 119(3) . . ?
C12 C11' H11' 107.3 . . ?
C13' C11' H11' 107.3 . . ?
P3 C11' H11' 107.3 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C17 O1 C14 106.3(10) . . ?
C17 O1 Li1 125.1(9) . . ?
C14 O1 Li1 128.6(8) . . ?
C15 C14 O1 109.3(16) . . ?
C15 C14 H14A 109.8 . . ?
O1 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
O1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 107.8(16) . . ?
C14 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
C17 C16 C15 105.5(13) . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
O1 C17 C16 108.0(12) . . ?
O1 C17 H17A 110.1 . . ?
C16 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17' O1' C14' 109(2) . . ?
C17' O1' Li1 117(2) . . ?
C14' O1' Li1 128(3) . . ?
C15' C14' O1' 106(2) . . ?
C15' C14' H14C 110.6 . . ?
O1' C14' H14C 110.6 . . ?
C15' C14' H14D 110.6 . . ?
O1' C14' H14D 110.6 . . ?
H14C C14' H14D 108.7 . . ?
C14' C15' C16' 112(3) . . ?
C14' C15' H15C 109.2 . . ?
C16' C15' H15C 109.2 . . ?
C14' C15' H15D 109.2 . . ?
C16' C15' H15D 109.2 . . ?
H15C C15' H15D 107.9 . . ?
C17' C16' C15' 103(2) . . ?
C17' C16' H16C 111.1 . . ?
C15' C16' H16C 111.1 . . ?
C17' C16' H16D 111.1 . . ?
C15' C16' H16D 111.1 . . ?
H16C C16' H16D 109.1 . . ?
O1' C17' C16' 107(2) . . ?
O1' C17' H17C 110.2 . . ?
C16' C17' H17C 110.2 . . ?
O1' C17' H17D 110.2 . . ?
C16' C17' H17D 110.2 . . ?
H17C C17' H17D 108.5 . . ?
C21 O2 C18 104.6(19) . . ?
C19 C18 O2 110(2) . . ?
C19 C18 H18A 109.6 . . ?
O2 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
O2 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 105(2) . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C21 C20 C19 105(3) . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
O2 C21 C20 107(2) . . ?
O2 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
O2 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
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 2.163(5) 2_665 ?
Sn1 N1 2.163(5) 3_565 ?
Sn1 N1 2.163(5) . ?
Sn1 Li1 3.14(2) . ?
P3 C11' 1.847(9) . ?
P3 C11 1.847(9) . ?
P3 C8 1.855(8) . ?
P3 C7 1.868(6) . ?
N1 C6 1.373(8) . ?
N1 C7 1.456(8) . ?
N2 C1 1.422(7) 2_665 ?
N2 C1 1.422(7) . ?
N2 C1 1.422(7) 3_565 ?
C1 C2 1.387(10) . ?
C1 C6 1.412(9) . ?
C2 C3 1.387(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(9) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(10) . ?
C8 C10 1.541(11) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C11' 1.494(17) . ?
C12 C11 1.494(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Li1 O1 1.909(11) 2_665 ?
Li1 O1 1.909(11) 3_565 ?
Li1 O1 1.909(11) . ?
Li1 O1' 1.92(3) 2_665 ?
Li1 O1' 1.92(3) . ?
Li1 O1' 1.92(3) 3_565 ?
C11 C13 1.59(3) . ?
C11 H11 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11' C13' 1.62(9) . ?
C11' H11' 1.0000 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
O1 C17 1.426(15) . ?
O1 C14 1.458(16) . ?
C14 C15 1.35(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.49(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.450(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O1' C17' 1.44(3) . ?
O1' C14' 1.46(3) . ?
C14' C15' 1.38(3) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.50(3) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.48(3) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
O2 C21 1.44(3) . ?
O2 C18 1.50(3) . ?
C18 C19 1.39(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.48(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.48(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
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
_geom_torsion_publ_flag
C1 N2 C1 C2 38.0(11) 2_665 . . . ?
C1 N2 C1 C2 -103.8(7) 3_565 . . . ?
C1 N2 C1 C6 -140.3(8) 2_665 . . . ?
C1 N2 C1 C6 77.8(11) 3_565 . . . ?
C6 C1 C2 C3 -1.1(11) . . . . ?
N2 C1 C2 C3 -179.3(7) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C2 C3 C4 C5 1.9(13) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C7 N1 C6 C5 8.8(9) . . . . ?
Sn1 N1 C6 C5 -138.8(6) . . . . ?
C7 N1 C6 C1 -172.4(5) . . . . ?
Sn1 N1 C6 C1 40.0(7) . . . . ?
C4 C5 C6 N1 175.7(6) . . . . ?
C4 C5 C6 C1 -3.1(10) . . . . ?
C2 C1 C6 N1 -175.5(6) . . . . ?
N2 C1 C6 N1 2.8(8) . . . . ?
C2 C1 C6 C5 3.4(10) . . . . ?
N2 C1 C6 C5 -178.3(6) . . . . ?
C6 N1 C7 P3 76.8(6) . . . . ?
Sn1 N1 C7 P3 -134.8(4) . . . . ?
C11' P3 C7 N1 56.1(6) . . . . ?
C11 P3 C7 N1 56.1(6) . . . . ?
C8 P3 C7 N1 163.6(5) . . . . ?
C11' P3 C8 C9 168.6(6) . . . . ?
C11 P3 C8 C9 168.6(6) . . . . ?
C7 P3 C8 C9 66.8(6) . . . . ?
C11' P3 C8 C10 -72.7(7) . . . . ?
C11 P3 C8 C10 -72.7(7) . . . . ?
C7 P3 C8 C10 -174.5(6) . . . . ?
C8 P3 C11 C12 -43.2(7) . . . . ?
C7 P3 C11 C12 57.7(7) . . . . ?
C8 P3 C11 C13 89.3(19) . . . . ?
C7 P3 C11 C13 -169.8(18) . . . . ?
C8 P3 C11' C12 -43.2(7) . . . . ?
C7 P3 C11' C12 57.7(7) . . . . ?
C8 P3 C11' C13' 74(3) . . . . ?
C7 P3 C11' C13' 175(3) . . . . ?
C17 O1 C14 C15 -17(2) . . . . ?
Li1 O1 C14 C15 161.5(18) . . . . ?
O1 C14 C15 C16 17(3) . . . . ?
C14 C15 C16 C17 -11(3) . . . . ?
C14 O1 C17 C16 9.9(18) . . . . ?
Li1 O1 C17 C16 -169.1(13) . . . . ?
C15 C16 C17 O1 0(2) . . . . ?
C17' O1' C14' C15' -16(5) . . . . ?
Li1 O1' C14' C15' 135(4) . . . . ?
O1' C14' C15' C16' 14(6) . . . . ?
C14' C15' C16' C17' -6(7) . . . . ?
C14' O1' C17' C16' 12(6) . . . . ?
Li1 O1' C17' C16' -142(4) . . . . ?
C15' C16' C17' O1' -4(6) . . . . ?
C21 O2 C18 C19 8(6) . . . . ?
O2 C18 C19 C20 -23(7) . . . . ?
C18 C19 C20 C21 29(7) . . . . ?
C18 O2 C21 C20 11(5) . . . . ?
C19 C20 C21 O2 -24(6) . . . . ?
