# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1_LSnFeN2_17330
_audit_block_doi                 10.5517/ccdc.csd.cc25d9tq
_database_code_depnum_ccdc_archive 'CCDC 2007833'
loop_
_audit_author_name
_audit_author_address
'James T. Moore'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '17330; 1, LSnFeN2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Fe N6 P3 Sn, C4 H10 O'
_chemical_formula_sum            'C43 H70 Fe N6 O P3 Sn'
_chemical_formula_weight         954.50

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8994(7)
_cell_length_b                   16.0639(9)
_cell_length_c                   24.3083(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.102(2)
_cell_angle_gamma                90
_cell_volume                     4506.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2931
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   0.7231
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97475
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13753
_reflns_number_gt                11863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle Rev. 836 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+5.4117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13753
_refine_ls_number_parameters     510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_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 0.79705(2) 0.24410(2) 0.73562(2) 0.00964(3) Uani 1 1 d . . . . .
Fe1 Fe 0.78273(2) 0.23831(2) 0.83427(2) 0.01125(4) Uani 1 1 d . . . . .
P1 P 0.87823(4) 0.11207(2) 0.83111(2) 0.01306(7) Uani 1 1 d . . . . .
P2 P 0.89202(3) 0.35679(2) 0.84104(2) 0.01264(7) Uani 1 1 d . . . . .
P3 P 0.59638(4) 0.27446(3) 0.79461(2) 0.01558(8) Uani 1 1 d . . . . .
N1 N 0.83982(11) 0.12321(8) 0.71527(5) 0.0123(2) Uani 1 1 d . . . . .
N2 N 0.93179(11) 0.32785(8) 0.73499(5) 0.0119(2) Uani 1 1 d . . . . .
N3 N 0.63730(11) 0.28624(8) 0.68673(5) 0.0142(2) Uani 1 1 d . . . . .
N4 N 0.81450(10) 0.24865(8) 0.63945(5) 0.0102(2) Uani 1 1 d . . . . .
N5 N 0.76985(13) 0.23201(9) 0.90614(6) 0.0197(3) Uani 1 1 d . . . . .
N6 N 0.75981(17) 0.22653(11) 0.95029(7) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.78101(13) 0.16514(9) 0.61792(6) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.73384(14) 0.14864(10) 0.56126(6) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.719888 0.192975 0.534592 0.019 Uiso 1 1 calc R U . . .
C3 C 0.70656(15) 0.06704(10) 0.54298(7) 0.0184(3) Uani 1 1 d . . . . .
H3 H 0.673747 0.055707 0.504015 0.022 Uiso 1 1 calc R U . . .
C4 C 0.72772(14) 0.00283(10) 0.58210(7) 0.0171(3) Uani 1 1 d . . . . .
H4 H 0.711075 -0.052884 0.569669 0.021 Uiso 1 1 calc R U . . .
C5 C 0.77320(13) 0.01904(9) 0.63957(6) 0.0142(3) Uani 1 1 d . . . . .
H5 H 0.787023 -0.025824 0.665817 0.017 Uiso 1 1 calc R U . . .
C6 C 0.79890(13) 0.10081(9) 0.65923(6) 0.0118(3) Uani 1 1 d . . . . .
C7 C 0.84385(14) 0.06158(9) 0.75950(6) 0.0137(3) Uani 1 1 d . . . . .
H7A H 0.903680 0.019376 0.758026 0.016 Uiso 1 1 calc R U . . .
H7B H 0.768109 0.032905 0.752995 0.016 Uiso 1 1 calc R U . . .
C8 C 0.84790(15) 0.02429(10) 0.87570(7) 0.0185(3) Uani 1 1 d . . . . .
H8 H 0.888005 -0.026082 0.865589 0.022 Uiso 1 1 calc R U . . .
C9 C 0.71983(16) 0.00237(12) 0.86665(8) 0.0264(4) Uani 1 1 d . . . . .
H9A H 0.687985 -0.013146 0.826908 0.040 Uiso 1 1 calc R U . . .
H9B H 0.677680 0.050653 0.876005 0.040 Uiso 1 1 calc R U . . .
H9C H 0.711616 -0.044453 0.891211 0.040 Uiso 1 1 calc R U . . .
C10 C 0.89939(19) 0.04193(12) 0.93886(7) 0.0283(4) Uani 1 1 d . . . . .
H10A H 0.980591 0.058754 0.944628 0.043 Uiso 1 1 calc R U . . .
H10B H 0.894861 -0.008476 0.960931 0.043 Uiso 1 1 calc R U . . .
H10C H 0.855583 0.086782 0.951370 0.043 Uiso 1 1 calc R U . . .
C11 C 1.04081(14) 0.10817(10) 0.84912(7) 0.0168(3) Uani 1 1 d . . . . .
H11 H 1.068671 0.139604 0.885393 0.020 Uiso 1 1 calc R U . . .
C12 C 1.09375(16) 0.02082(11) 0.85889(8) 0.0228(3) Uani 1 1 d . . . . .
H12A H 1.063357 -0.013627 0.825285 0.034 Uiso 1 1 calc R U . . .
H12B H 1.073524 -0.004513 0.891878 0.034 Uiso 1 1 calc R U . . .
H12C H 1.178223 0.024737 0.865769 0.034 Uiso 1 1 calc R U . . .
C13 C 1.08944(14) 0.15290(10) 0.80416(7) 0.0196(3) Uani 1 1 d . . . . .
H13A H 1.071559 0.120433 0.768964 0.029 Uiso 1 1 calc R U . . .
H13B H 1.173623 0.158619 0.817871 0.029 Uiso 1 1 calc R U . . .
H13C H 1.054189 0.208209 0.796917 0.029 Uiso 1 1 calc R U . . .
C14 C 0.93726(13) 0.26813(9) 0.64536(6) 0.0119(3) Uani 1 1 d . . . . .
C15 C 0.99486(14) 0.24571(10) 0.60455(6) 0.0155(3) Uani 1 1 d . . . . .
H15 H 0.954300 0.217393 0.571322 0.019 Uiso 1 1 calc R U . . .
C16 C 1.11216(14) 0.26442(10) 0.61187(7) 0.0186(3) Uani 1 1 d . . . . .
H16 H 1.151629 0.249797 0.583670 0.022 Uiso 1 1 calc R U . . .
C17 C 1.16976(14) 0.30462(10) 0.66091(7) 0.0180(3) Uani 1 1 d . . . . .
H17 H 1.249827 0.316911 0.666394 0.022 Uiso 1 1 calc R U . . .
C18 C 1.11333(13) 0.32755(10) 0.70249(7) 0.0154(3) Uani 1 1 d . . . . .
H18 H 1.155160 0.355465 0.735629 0.018 Uiso 1 1 calc R U . . .
C19 C 0.99505(13) 0.30981(9) 0.69593(6) 0.0116(3) Uani 1 1 d . . . . .
C20 C 0.98773(13) 0.36415(9) 0.78980(6) 0.0130(3) Uani 1 1 d . . . . .
H20A H 1.005897 0.423321 0.784544 0.016 Uiso 1 1 calc R U . . .
H20B H 1.061543 0.334691 0.805794 0.016 Uiso 1 1 calc R U . . .
C21 C 1.00002(14) 0.37656(10) 0.90952(7) 0.0177(3) Uani 1 1 d . . . . .
H21 H 1.049332 0.424656 0.903813 0.021 Uiso 1 1 calc R U . . .
C22 C 1.07937(16) 0.30211(11) 0.92868(7) 0.0243(4) Uani 1 1 d . . . . .
H22A H 1.033435 0.254864 0.936431 0.036 Uiso 1 1 calc R U . . .
H22B H 1.137967 0.316632 0.963220 0.036 Uiso 1 1 calc R U . . .
H22C H 1.117704 0.286966 0.898696 0.036 Uiso 1 1 calc R U . . .
C23 C 0.93996(17) 0.40015(12) 0.95655(7) 0.0250(4) Uani 1 1 d . . . . .
H23A H 0.887915 0.447396 0.944035 0.037 Uiso 1 1 calc R U . . .
H23B H 0.998517 0.415553 0.990903 0.037 Uiso 1 1 calc R U . . .
H23C H 0.895144 0.352542 0.964729 0.037 Uiso 1 1 calc R U . . .
C24 C 0.82128(14) 0.46225(10) 0.82831(7) 0.0167(3) Uani 1 1 d . . . . .
H24 H 0.760072 0.464105 0.850104 0.020 Uiso 1 1 calc R U . . .
C25 C 0.90080(16) 0.53757(10) 0.84716(8) 0.0216(3) Uani 1 1 d . . . . .
H25A H 0.964169 0.536487 0.827893 0.032 Uiso 1 1 calc R U . . .
H25B H 0.932858 0.535286 0.888288 0.032 Uiso 1 1 calc R U . . .
H25C H 0.856129 0.589004 0.837339 0.032 Uiso 1 1 calc R U . . .
C26 C 0.76008(15) 0.47288(11) 0.76552(7) 0.0198(3) Uani 1 1 d . . . . .
H26A H 0.817979 0.475380 0.742977 0.030 Uiso 1 1 calc R U . . .
H26B H 0.714892 0.524526 0.760416 0.030 Uiso 1 1 calc R U . . .
H26C H 0.708234 0.425524 0.752996 0.030 Uiso 1 1 calc R U . . .
C27 C 0.73474(13) 0.31498(9) 0.61335(6) 0.0125(3) Uani 1 1 d . . . . .
C28 C 0.74883(14) 0.35981(9) 0.56707(6) 0.0144(3) Uani 1 1 d . . . . .
H28 H 0.812490 0.348249 0.551091 0.017 Uiso 1 1 calc R U . . .
C29 C 0.66966(15) 0.42222(10) 0.54362(7) 0.0175(3) Uani 1 1 d . . . . .
H29 H 0.678924 0.452974 0.511632 0.021 Uiso 1 1 calc R U . . .
C30 C 0.57767(15) 0.43868(10) 0.56752(7) 0.0190(3) Uani 1 1 d . . . . .
H30 H 0.523746 0.481057 0.551733 0.023 Uiso 1 1 calc R U . . .
C31 C 0.56305(14) 0.39402(10) 0.61435(7) 0.0179(3) Uani 1 1 d . . . . .
H31 H 0.498973 0.406073 0.629912 0.021 Uiso 1 1 calc R U . . .
C32 C 0.64188(13) 0.33125(10) 0.63897(6) 0.0138(3) Uani 1 1 d . . . . .
C33 C 0.55332(13) 0.30946(10) 0.71827(6) 0.0163(3) Uani 1 1 d . . . . .
H33A H 0.477391 0.284617 0.699746 0.020 Uiso 1 1 calc R U . . .
H33B H 0.544153 0.370739 0.717099 0.020 Uiso 1 1 calc R U . . .
C34 C 0.53144(15) 0.36442(11) 0.82532(7) 0.0211(3) Uani 1 1 d . . . . .
H34 H 0.567269 0.415520 0.813382 0.025 Uiso 1 1 calc R U . . .
C35 C 0.40034(17) 0.37404(14) 0.80100(8) 0.0317(4) Uani 1 1 d . . . . .
H35A H 0.383028 0.372742 0.759473 0.048 Uiso 1 1 calc R U . . .
H35B H 0.374620 0.427237 0.813437 0.048 Uiso 1 1 calc R U . . .
H35C H 0.359699 0.328290 0.814558 0.048 Uiso 1 1 calc R U . . .
C36 C 0.56208(17) 0.36636(13) 0.89003(8) 0.0269(4) Uani 1 1 d . . . . .
H36A H 0.533248 0.315681 0.904373 0.040 Uiso 1 1 calc R U . . .
H36B H 0.526248 0.415173 0.902949 0.040 Uiso 1 1 calc R U . . .
H36C H 0.646412 0.369484 0.904324 0.040 Uiso 1 1 calc R U . . .
C37 C 0.48876(15) 0.18888(12) 0.78896(8) 0.0228(3) Uani 1 1 d . . . . .
H37 H 0.412246 0.210467 0.766826 0.027 Uiso 1 1 calc R U . . .
C38 C 0.52546(16) 0.11858(12) 0.75431(8) 0.0268(4) Uani 1 1 d . . . . .
H38A H 0.525851 0.139270 0.716433 0.040 Uiso 1 1 calc R U . . .
H38B H 0.470657 0.072223 0.750892 0.040 Uiso 1 1 calc R U . . .
H38C H 0.603315 0.099363 0.773486 0.040 Uiso 1 1 calc R U . . .
C39 C 0.47296(17) 0.15826(13) 0.84653(8) 0.0291(4) Uani 1 1 d . . . . .
H39A H 0.432505 0.104620 0.841513 0.044 Uiso 1 1 calc R U . . .
H39B H 0.427271 0.199007 0.861805 0.044 Uiso 1 1 calc R U . . .
H39C H 0.549044 0.151625 0.872965 0.044 Uiso 1 1 calc R U . . .
O1 O 0.34593(12) 0.22248(9) 0.53930(6) 0.0294(3) Uani 1 1 d . . . . .
C40 C 0.3200(2) 0.34507(15) 0.48308(10) 0.0452(6) Uani 1 1 d . . . . .
H40A H 0.346262 0.374320 0.453116 0.068 Uiso 1 1 calc R U . . .
H40B H 0.329328 0.381410 0.516270 0.068 Uiso 1 1 calc R U . . .
H40C H 0.238094 0.330075 0.469234 0.068 Uiso 1 1 calc R U . . .
C41 C 0.3909(2) 0.26732(13) 0.49939(9) 0.0373(5) Uani 1 1 d . . . . .
H41A H 0.387519 0.232610 0.465371 0.045 Uiso 1 1 calc R U . . .
H41B H 0.472867 0.282190 0.516112 0.045 Uiso 1 1 calc R U . . .
C42 C 0.41706(18) 0.15391(13) 0.56319(9) 0.0325(4) Uani 1 1 d . . . . .
H42A H 0.491928 0.174243 0.586768 0.039 Uiso 1 1 calc R U . . .
H42B H 0.432888 0.118409 0.532646 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3543(2) 0.10455(15) 0.59900(10) 0.0418(5) Uani 1 1 d . . . . .
H43A H 0.281680 0.083022 0.575079 0.063 Uiso 1 1 calc R U . . .
H43B H 0.337396 0.140502 0.628539 0.063 Uiso 1 1 calc R U . . .
H43C H 0.403081 0.057958 0.616721 0.063 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 N3 2.0936(13) . ?
Sn1 N2 2.0958(13) . ?
Sn1 N1 2.0970(13) . ?
Sn1 N4 2.3978(12) . ?
Sn1 Fe1 2.4470(3) . ?
Fe1 N5 1.7933(14) . ?
Fe1 P3 2.2677(5) . ?
Fe1 P2 2.2883(5) . ?
Fe1 P1 2.3349(5) . ?
P1 C8 1.8664(16) . ?
P1 C7 1.8731(15) . ?
P1 C11 1.8777(17) . ?
P2 C21 1.8657(16) . ?
P2 C24 1.8835(16) . ?
P2 C20 1.8853(15) . ?
P3 C37 1.8609(18) . ?
P3 C34 1.8772(17) . ?
P3 C33 1.8867(16) . ?
N1 C6 1.3780(18) . ?
N1 C7 1.4538(19) . ?
N2 C19 1.3784(19) . ?
N2 C20 1.4580(18) . ?
N3 C32 1.3802(19) . ?
N3 C33 1.449(2) . ?
N4 C1 1.4597(19) . ?
N4 C27 1.4647(18) . ?
N4 C14 1.4663(19) . ?
N5 N6 1.112(2) . ?
C1 C2 1.380(2) . ?
C1 C6 1.420(2) . ?
C2 C3 1.397(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 C10 1.535(2) . ?
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 . ?
C11 C12 1.533(2) . ?
C11 C13 1.534(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(2) . ?
C14 C19 1.421(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(2) . ?
C21 C23 1.536(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.532(2) . ?
C24 C25 1.536(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.380(2) . ?
C27 C32 1.418(2) . ?
C28 C29 1.398(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.408(2) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.526(2) . ?
C34 C35 1.535(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.534(3) . ?
C37 C39 1.537(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1 C41 1.414(2) . ?
O1 C42 1.424(2) . ?
C40 C41 1.506(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.503(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
N3 Sn1 N2 112.26(5) . . ?
N3 Sn1 N1 113.86(5) . . ?
N2 Sn1 N1 111.26(5) . . ?
N3 Sn1 N4 73.68(5) . . ?
N2 Sn1 N4 74.05(4) . . ?
N1 Sn1 N4 73.42(4) . . ?
N3 Sn1 Fe1 107.35(4) . . ?
N2 Sn1 Fe1 105.52(3) . . ?
N1 Sn1 Fe1 105.95(3) . . ?
N4 Sn1 Fe1 178.96(3) . . ?
N5 Fe1 P3 96.99(5) . . ?
N5 Fe1 P2 99.14(5) . . ?
P3 Fe1 P2 107.295(18) . . ?
N5 Fe1 P1 98.10(5) . . ?
P3 Fe1 P1 129.923(18) . . ?
P2 Fe1 P1 116.881(18) . . ?
N5 Fe1 Sn1 178.62(5) . . ?
P3 Fe1 Sn1 82.416(13) . . ?
P2 Fe1 Sn1 82.230(12) . . ?
P1 Fe1 Sn1 81.381(12) . . ?
C8 P1 C7 100.56(7) . . ?
C8 P1 C11 99.99(7) . . ?
C7 P1 C11 100.45(7) . . ?
C8 P1 Fe1 118.20(6) . . ?
C7 P1 Fe1 114.13(5) . . ?
C11 P1 Fe1 120.22(5) . . ?
C21 P2 C24 100.17(7) . . ?
C21 P2 C20 100.55(7) . . ?
C24 P2 C20 98.79(7) . . ?
C21 P2 Fe1 117.49(6) . . ?
C24 P2 Fe1 120.86(5) . . ?
C20 P2 Fe1 115.40(5) . . ?
C37 P3 C34 104.81(8) . . ?
C37 P3 C33 97.50(8) . . ?
C34 P3 C33 97.02(7) . . ?
C37 P3 Fe1 115.23(6) . . ?
C34 P3 Fe1 118.87(6) . . ?
C33 P3 Fe1 119.84(5) . . ?
C6 N1 C7 119.55(12) . . ?
C6 N1 Sn1 115.30(10) . . ?
C7 N1 Sn1 114.99(9) . . ?
C19 N2 C20 120.60(12) . . ?
C19 N2 Sn1 114.66(9) . . ?
C20 N2 Sn1 115.46(9) . . ?
C32 N3 C33 118.94(13) . . ?
C32 N3 Sn1 115.49(10) . . ?
C33 N3 Sn1 115.52(9) . . ?
C1 N4 C27 114.95(11) . . ?
C1 N4 C14 114.18(11) . . ?
C27 N4 C14 114.34(11) . . ?
C1 N4 Sn1 103.92(8) . . ?
C27 N4 Sn1 104.10(8) . . ?
C14 N4 Sn1 103.40(8) . . ?
N6 N5 Fe1 178.20(16) . . ?
C2 C1 C6 121.35(14) . . ?
C2 C1 N4 122.90(13) . . ?
C6 C1 N4 115.75(12) . . ?
C1 C2 C3 120.27(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.45(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.71(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.96(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 125.13(13) . . ?
N1 C6 C1 117.70(13) . . ?
C5 C6 C1 117.17(13) . . ?
N1 C7 P1 110.66(10) . . ?
N1 C7 H7A 109.5 . . ?
P1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C10 109.14(15) . . ?
C9 C8 P1 114.70(11) . . ?
C10 C8 P1 110.79(12) . . ?
C9 C8 H8 107.3 . . ?
C10 C8 H8 107.3 . . ?
P1 C8 H8 107.3 . . ?
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 . . ?
C12 C11 C13 109.09(14) . . ?
C12 C11 P1 115.33(12) . . ?
C13 C11 P1 111.37(11) . . ?
C12 C11 H11 106.9 . . ?
C13 C11 H11 106.9 . . ?
P1 C11 H11 106.9 . . ?
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 . . ?
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 . . ?
C15 C14 C19 121.52(14) . . ?
C15 C14 N4 122.00(13) . . ?
C19 C14 N4 116.47(13) . . ?
C14 C15 C16 120.47(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.74(15) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.61(15) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 120.70(15) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N2 C19 C18 125.36(14) . . ?
N2 C19 C14 117.67(13) . . ?
C18 C19 C14 116.95(13) . . ?
N2 C20 P2 111.34(10) . . ?
N2 C20 H20A 109.4 . . ?
P2 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
P2 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C23 109.38(14) . . ?
C22 C21 P2 112.31(11) . . ?
C23 C21 P2 111.21(12) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
P2 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 108.56(14) . . ?
C26 C24 P2 110.42(11) . . ?
C25 C24 P2 116.19(12) . . ?
C26 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
P2 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.61(14) . . ?
C28 C27 N4 122.56(14) . . ?
C32 C27 N4 115.83(13) . . ?
C27 C28 C29 120.18(15) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.27(15) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.94(15) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 120.91(15) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N3 C32 C31 125.04(14) . . ?
N3 C32 C27 117.87(13) . . ?
C31 C32 C27 117.07(14) . . ?
N3 C33 P3 112.75(10) . . ?
N3 C33 H33A 109.0 . . ?
P3 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
P3 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C36 C34 C35 111.10(15) . . ?
C36 C34 P3 114.05(12) . . ?
C35 C34 P3 113.73(13) . . ?
C36 C34 H34 105.7 . . ?
C35 C34 H34 105.7 . . ?
P3 C34 H34 105.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 112.24(16) . . ?
C38 C37 P3 107.54(12) . . ?
C39 C37 P3 113.81(13) . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
P3 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 O1 C42 112.77(17) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C40 108.75(19) . . ?
O1 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
O1 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O1 C42 C43 108.34(17) . . ?
O1 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O1 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
C27 N4 C1 C2 39.8(2) . . . . ?
C14 N4 C1 C2 -95.19(17) . . . . ?
Sn1 N4 C1 C2 152.90(13) . . . . ?
C27 N4 C1 C6 -139.61(13) . . . . ?
C14 N4 C1 C6 85.38(16) . . . . ?
Sn1 N4 C1 C6 -26.52(14) . . . . ?
C6 C1 C2 C3 -2.4(2) . . . . ?
N4 C1 C2 C3 178.17(14) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C7 N1 C6 C5 -8.6(2) . . . . ?
Sn1 N1 C6 C5 -152.25(13) . . . . ?
C7 N1 C6 C1 171.30(13) . . . . ?
Sn1 N1 C6 C1 27.68(17) . . . . ?
C4 C5 C6 N1 177.43(15) . . . . ?
C4 C5 C6 C1 -2.5(2) . . . . ?
C2 C1 C6 N1 -176.15(14) . . . . ?
N4 C1 C6 N1 3.3(2) . . . . ?
C2 C1 C6 C5 3.8(2) . . . . ?
N4 C1 C6 C5 -176.78(13) . . . . ?
C6 N1 C7 P1 -170.29(11) . . . . ?
Sn1 N1 C7 P1 -26.55(13) . . . . ?
C8 P1 C7 N1 169.05(11) . . . . ?
C11 P1 C7 N1 -88.60(11) . . . . ?
Fe1 P1 C7 N1 41.45(12) . . . . ?
C7 P1 C8 C9 -70.74(14) . . . . ?
C11 P1 C8 C9 -173.46(13) . . . . ?
Fe1 P1 C8 C9 54.14(14) . . . . ?
C7 P1 C8 C10 165.16(13) . . . . ?
C11 P1 C8 C10 62.43(14) . . . . ?
Fe1 P1 C8 C10 -69.97(14) . . . . ?
C8 P1 C11 C12 35.40(14) . . . . ?
C7 P1 C11 C12 -67.40(13) . . . . ?
Fe1 P1 C11 C12 166.54(10) . . . . ?
C8 P1 C11 C13 160.42(11) . . . . ?
C7 P1 C11 C13 57.61(12) . . . . ?
Fe1 P1 C11 C13 -68.44(12) . . . . ?
C1 N4 C14 C15 42.15(18) . . . . ?
C27 N4 C14 C15 -93.13(16) . . . . ?
Sn1 N4 C14 C15 154.37(12) . . . . ?
C1 N4 C14 C19 -136.54(13) . . . . ?
C27 N4 C14 C19 88.18(15) . . . . ?
Sn1 N4 C14 C19 -24.32(14) . . . . ?
C19 C14 C15 C16 -0.6(2) . . . . ?
N4 C14 C15 C16 -179.26(14) . . . . ?
C14 C15 C16 C17 0.9(2) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C20 N2 C19 C18 -3.6(2) . . . . ?
Sn1 N2 C19 C18 -148.80(12) . . . . ?
C20 N2 C19 C14 174.82(13) . . . . ?
Sn1 N2 C19 C14 29.64(16) . . . . ?
C17 C18 C19 N2 178.29(15) . . . . ?
C17 C18 C19 C14 -0.2(2) . . . . ?
C15 C14 C19 N2 -178.31(14) . . . . ?
N4 C14 C19 N2 0.38(19) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
N4 C14 C19 C18 178.95(13) . . . . ?
C19 N2 C20 P2 -165.41(11) . . . . ?
Sn1 N2 C20 P2 -20.49(13) . . . . ?
C21 P2 C20 N2 163.63(10) . . . . ?
C24 P2 C20 N2 -94.22(11) . . . . ?
Fe1 P2 C20 N2 36.16(12) . . . . ?
C24 P2 C21 C22 -175.25(13) . . . . ?
C20 P2 C21 C22 -74.22(14) . . . . ?
Fe1 P2 C21 C22 51.84(14) . . . . ?
C24 P2 C21 C23 61.79(13) . . . . ?
C20 P2 C21 C23 162.82(12) . . . . ?
Fe1 P2 C21 C23 -71.12(13) . . . . ?
C21 P2 C24 C26 159.68(12) . . . . ?
C20 P2 C24 C26 57.22(12) . . . . ?
Fe1 P2 C24 C26 -69.50(12) . . . . ?
C21 P2 C24 C25 35.52(14) . . . . ?
C20 P2 C24 C25 -66.95(13) . . . . ?
Fe1 P2 C24 C25 166.33(10) . . . . ?
C1 N4 C27 C28 -92.78(17) . . . . ?
C14 N4 C27 C28 42.15(19) . . . . ?
Sn1 N4 C27 C28 154.24(12) . . . . ?
C1 N4 C27 C32 87.83(16) . . . . ?
C14 N4 C27 C32 -137.23(13) . . . . ?
Sn1 N4 C27 C32 -25.15(14) . . . . ?
C32 C27 C28 C29 -1.0(2) . . . . ?
N4 C27 C28 C29 179.64(14) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 C31 -0.1(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C33 N3 C32 C31 -6.7(2) . . . . ?
Sn1 N3 C32 C31 -150.73(13) . . . . ?
C33 N3 C32 C27 171.45(14) . . . . ?
Sn1 N3 C32 C27 27.43(17) . . . . ?
C30 C31 C32 N3 177.12(15) . . . . ?
C30 C31 C32 C27 -1.1(2) . . . . ?
C28 C27 C32 N3 -176.97(14) . . . . ?
N4 C27 C32 N3 2.4(2) . . . . ?
C28 C27 C32 C31 1.3(2) . . . . ?
N4 C27 C32 C31 -179.26(13) . . . . ?
C32 N3 C33 P3 -156.42(12) . . . . ?
Sn1 N3 C33 P3 -12.41(15) . . . . ?
C37 P3 C33 N3 -107.25(12) . . . . ?
C34 P3 C33 N3 146.73(12) . . . . ?
Fe1 P3 C33 N3 17.58(14) . . . . ?
C37 P3 C34 C36 88.34(14) . . . . ?
C33 P3 C34 C36 -171.96(13) . . . . ?
Fe1 P3 C34 C36 -42.15(15) . . . . ?
C37 P3 C34 C35 -40.47(15) . . . . ?
C33 P3 C34 C35 59.23(15) . . . . ?
Fe1 P3 C34 C35 -170.96(11) . . . . ?
C34 P3 C37 C38 169.91(12) . . . . ?
C33 P3 C37 C38 70.57(13) . . . . ?
Fe1 P3 C37 C38 -57.51(13) . . . . ?
C34 P3 C37 C39 -65.11(15) . . . . ?
C33 P3 C37 C39 -164.45(14) . . . . ?
Fe1 P3 C37 C39 67.46(15) . . . . ?
C42 O1 C41 C40 -171.80(17) . . . . ?
C41 O1 C42 C43 -172.87(18) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.072

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_(THF)3LiSnL_17092
_audit_block_doi                 10.5517/ccdc.csd.cc25d9xt
_database_code_depnum_ccdc_archive 'CCDC 2007836'
loop_
_audit_author_name
_audit_author_address
'James T. Moore'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '17092; (THF)3LiSnL'
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'
'-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'

_cell_length_a                   13.6945(8)
_cell_length_b                   13.6945(8)
_cell_length_c                   18.3276(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2976.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2931
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      30.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78284
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         30.606
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5996
_reflns_number_gt                4622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.996

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle Rev. 836 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+2.8695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 1705 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.010(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5996
_refine_ls_number_parameters     266
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_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 0.333333 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


_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 2.163(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_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_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) . . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.076




_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_KLSnFeN2_19148
_audit_block_doi                 10.5517/ccdc.csd.cc25d9vr
_database_code_depnum_ccdc_archive 'CCDC 2007834'
loop_
_audit_author_name
_audit_author_address
'James T. Moore'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '19031; 2, K[LSnFeN2]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H68 Fe K N6 O P3 Sn'
_chemical_formula_sum            'C43 H68 Fe K N6 O P3 Sn'
_chemical_formula_weight         991.58

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.5107(9)
_cell_length_b                   10.8907(6)
_cell_length_c                   21.8866(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4650.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.35

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   0.6522
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39072
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14075
_reflns_number_gt                11642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.994

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle Rev. 836 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.6870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 4634 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.019(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14075
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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 0.39841(2) 0.34097(3) 0.60082(2) 0.00955(6) Uani 1 1 d . . . . .
Fe1 Fe 0.36659(4) 0.35151(7) 0.49401(3) 0.00961(15) Uani 1 1 d . . . . .
K1 K 0.26921(6) 0.34781(14) 0.25045(5) 0.0260(3) Uani 1 1 d . . . . .
P1 P 0.36848(7) 0.55269(13) 0.51322(6) 0.0095(3) Uani 1 1 d . . . . .
P2 P 0.46571(6) 0.25053(13) 0.48335(6) 0.0107(3) Uani 1 1 d . . . . .
P3 P 0.27553(6) 0.24915(13) 0.52666(6) 0.0113(3) Uani 1 1 d . . . . .
O1 O 0.3741(2) 0.2107(5) 0.2140(2) 0.0353(12) Uani 1 1 d . . . . .
N1 N 0.3922(2) 0.5193(4) 0.63792(18) 0.0104(8) Uani 1 1 d . . . . .
N2 N 0.49899(19) 0.2719(4) 0.6074(2) 0.0126(9) Uani 1 1 d . . . . .
N3 N 0.3242(2) 0.2331(4) 0.6483(2) 0.0127(9) Uani 1 1 d . . . . .
N4 N 0.4308(2) 0.3297(4) 0.71034(19) 0.0108(9) Uani 1 1 d . . . . .
N5 N 0.3420(2) 0.3608(4) 0.4167(2) 0.0140(9) Uani 1 1 d . . . . .
N6 N 0.3248(2) 0.3672(4) 0.3669(2) 0.0183(10) Uani 1 1 d . . . . .
C1 C 0.3927(3) 0.4302(5) 0.7378(2) 0.0128(10) Uani 1 1 d . . . . .
C2 C 0.3734(3) 0.4295(5) 0.7988(2) 0.0140(11) Uani 1 1 d . . . . .
H2 H 0.386795 0.363176 0.824375 0.017 Uiso 1 1 calc R U . . .
C3 C 0.3347(3) 0.5253(5) 0.8228(2) 0.0172(11) Uani 1 1 d . . . . .
H3 H 0.320825 0.524409 0.864420 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3168(3) 0.6226(5) 0.7847(3) 0.0149(11) Uani 1 1 d . . . . .
H4 H 0.290490 0.688718 0.800606 0.018 Uiso 1 1 calc R U . . .
C5 C 0.3365(3) 0.6246(5) 0.7243(2) 0.0132(11) Uani 1 1 d . . . . .
H5 H 0.323864 0.692308 0.699390 0.016 Uiso 1 1 calc R U . . .
C6 C 0.3752(3) 0.5279(5) 0.6986(2) 0.0128(11) Uani 1 1 d . . . . .
C7 C 0.3623(2) 0.6054(4) 0.5950(3) 0.0110(9) Uani 1 1 d . . . . .
H7A H 0.385820 0.685497 0.599084 0.013 Uiso 1 1 calc R U . . .
H7B H 0.313457 0.617732 0.605556 0.013 Uiso 1 1 calc R U . . .
C8 C 0.2974(3) 0.6540(5) 0.4843(2) 0.0141(10) Uani 1 1 d . . . . .
H8 H 0.253676 0.611966 0.495798 0.017 Uiso 1 1 calc R U . . .
C9 C 0.2929(3) 0.7844(5) 0.5115(3) 0.0237(13) Uani 1 1 d . . . . .
H9A H 0.335691 0.828578 0.503456 0.036 Uiso 1 1 calc R U . . .
H9B H 0.285484 0.778891 0.555723 0.036 Uiso 1 1 calc R U . . .
H9C H 0.254562 0.828675 0.492692 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2956(3) 0.6669(6) 0.4148(2) 0.0206(12) Uani 1 1 d . . . . .
H10A H 0.302865 0.586346 0.395961 0.031 Uiso 1 1 calc R U . . .
H10B H 0.331937 0.723265 0.401705 0.031 Uiso 1 1 calc R U . . .
H10C H 0.250997 0.699486 0.402212 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4459(2) 0.6461(5) 0.4915(2) 0.0125(9) Uani 1 1 d . . . . .
H11 H 0.434409 0.734687 0.497592 0.015 Uiso 1 1 calc R U . . .
C12 C 0.5056(3) 0.6145(6) 0.5337(3) 0.0230(13) Uani 1 1 d . . . . .
H12A H 0.518927 0.528642 0.527602 0.034 Uiso 1 1 calc R U . . .
H12B H 0.491696 0.626752 0.576324 0.034 Uiso 1 1 calc R U . . .
H12C H 0.544670 0.668015 0.524412 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4670(3) 0.6286(5) 0.4247(2) 0.0175(12) Uani 1 1 d . . . . .
H13A H 0.432811 0.666924 0.398037 0.026 Uiso 1 1 calc R U . . .
H13B H 0.469934 0.540690 0.415522 0.026 Uiso 1 1 calc R U . . .
H13C H 0.511767 0.667001 0.417845 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5048(2) 0.3449(5) 0.7102(2) 0.0134(10) Uani 1 1 d . . . . .
C15 C 0.5411(3) 0.3911(5) 0.7593(2) 0.0151(11) Uani 1 1 d . . . . .
H15 H 0.517225 0.419144 0.794501 0.018 Uiso 1 1 calc R U . . .
C16 C 0.6129(3) 0.3967(6) 0.7575(3) 0.0210(12) Uani 1 1 d . . . . .
H16 H 0.637996 0.428305 0.791189 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6462(3) 0.3559(6) 0.7063(3) 0.0207(12) Uani 1 1 d . . . . .
H17 H 0.694905 0.357776 0.705502 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6112(3) 0.3117(5) 0.6553(2) 0.0159(11) Uani 1 1 d . . . . .
H18 H 0.635787 0.284309 0.620399 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5383(3) 0.3081(5) 0.6559(3) 0.0113(10) Uani 1 1 d . . . . .
C20 C 0.5313(3) 0.2599(5) 0.5480(2) 0.0123(11) Uani 1 1 d . . . . .
H20A H 0.560017 0.184915 0.547592 0.015 Uiso 1 1 calc R U . . .
H20B H 0.561724 0.331257 0.540979 0.015 Uiso 1 1 calc R U . . .
C21 C 0.5280(3) 0.2964(5) 0.4214(2) 0.0130(10) Uani 1 1 d . . . . .
H21 H 0.541222 0.382841 0.431331 0.016 Uiso 1 1 calc R U . . .
C22 C 0.5959(3) 0.2249(5) 0.4201(3) 0.0196(12) Uani 1 1 d . . . . .
H22A H 0.586523 0.137812 0.412650 0.029 Uiso 1 1 calc R U . . .
H22B H 0.619252 0.234252 0.459473 0.029 Uiso 1 1 calc R U . . .
H22C H 0.625108 0.257174 0.387437 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4969(3) 0.3030(5) 0.3576(2) 0.0175(11) Uani 1 1 d . . . . .
H23A H 0.530333 0.338358 0.329183 0.026 Uiso 1 1 calc R U . . .
H23B H 0.455754 0.354669 0.358518 0.026 Uiso 1 1 calc R U . . .
H23C H 0.484482 0.220183 0.343947 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4669(3) 0.0784(5) 0.4765(3) 0.0166(11) Uani 1 1 d . . . . .
H24 H 0.515684 0.052190 0.471381 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4399(3) 0.0207(5) 0.5359(3) 0.0189(12) Uani 1 1 d . . . . .
H25A H 0.445076 -0.068698 0.533907 0.028 Uiso 1 1 calc R U . . .
H25B H 0.391312 0.041378 0.540926 0.028 Uiso 1 1 calc R U . . .
H25C H 0.465983 0.052694 0.570655 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4267(3) 0.0296(6) 0.4224(3) 0.0198(13) Uani 1 1 d . . . . .
H26A H 0.447672 0.058916 0.384433 0.030 Uiso 1 1 calc R U . . .
H26B H 0.379299 0.058744 0.424824 0.030 Uiso 1 1 calc R U . . .
H26C H 0.427303 -0.060356 0.423091 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4071(3) 0.2092(5) 0.7290(2) 0.0133(10) Uani 1 1 d . . . . .
C28 C 0.4374(3) 0.1437(5) 0.7751(2) 0.0165(11) Uani 1 1 d . . . . .
H28 H 0.476672 0.175828 0.795192 0.020 Uiso 1 1 calc R U . . .
C29 C 0.4109(3) 0.0295(6) 0.7926(3) 0.0239(14) Uani 1 1 d . . . . .
H29 H 0.431538 -0.015690 0.824827 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3543(3) -0.0166(5) 0.7625(3) 0.0234(13) Uani 1 1 d . . . . .
H30 H 0.335504 -0.093266 0.774642 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3244(3) 0.0478(5) 0.7145(3) 0.0192(12) Uani 1 1 d . . . . .
H31 H 0.285933 0.013678 0.694092 0.023 Uiso 1 1 calc R U . . .
C32 C 0.3500(2) 0.1624(5) 0.6956(2) 0.0138(10) Uani 1 1 d . . . . .
C33 C 0.2776(2) 0.1733(4) 0.6048(3) 0.0147(9) Uani 1 1 d . . . . .
H33A H 0.230685 0.173800 0.622126 0.018 Uiso 1 1 calc R U . . .
H33B H 0.291678 0.086559 0.599908 0.018 Uiso 1 1 calc R U . . .
C34 C 0.2432(2) 0.1087(5) 0.4848(3) 0.0149(10) Uani 1 1 d . . . . .
H34 H 0.278450 0.043766 0.492137 0.018 Uiso 1 1 calc R U . . .
C35 C 0.1755(3) 0.0546(6) 0.5093(3) 0.0249(14) Uani 1 1 d . . . . .
H35A H 0.137493 0.109780 0.499021 0.037 Uiso 1 1 calc R U . . .
H35B H 0.178406 0.045624 0.553767 0.037 Uiso 1 1 calc R U . . .
H35C H 0.167472 -0.025961 0.490659 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2385(3) 0.1211(6) 0.4153(3) 0.0255(14) Uani 1 1 d . . . . .
H36A H 0.281698 0.154224 0.399454 0.038 Uiso 1 1 calc R U . . .
H36B H 0.200875 0.176881 0.404764 0.038 Uiso 1 1 calc R U . . .
H36C H 0.229939 0.040324 0.397151 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1931(3) 0.3366(5) 0.5358(2) 0.0134(10) Uani 1 1 d . . . . .
H37 H 0.156064 0.276349 0.545875 0.016 Uiso 1 1 calc R U . . .
C38 C 0.1971(3) 0.4289(5) 0.5872(2) 0.0170(12) Uani 1 1 d . . . . .
H38A H 0.231396 0.491543 0.577219 0.025 Uiso 1 1 calc R U . . .
H38B H 0.210343 0.386943 0.625022 0.025 Uiso 1 1 calc R U . . .
H38C H 0.152317 0.467957 0.592684 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1743(3) 0.3988(5) 0.4747(3) 0.0179(12) Uani 1 1 d . . . . .
H39A H 0.215930 0.431418 0.455601 0.027 Uiso 1 1 calc R U . . .
H39B H 0.142082 0.466049 0.482354 0.027 Uiso 1 1 calc R U . . .
H39C H 0.153077 0.338435 0.447452 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4350(3) 0.2704(7) 0.1918(3) 0.0363(17) Uani 1 1 d . . . . .
H40A H 0.452058 0.329955 0.222407 0.044 Uiso 1 1 calc R U . . .
H40B H 0.425068 0.314981 0.153418 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4874(4) 0.1719(8) 0.1808(4) 0.048(2) Uani 1 1 d . . . . .
H41A H 0.519923 0.166446 0.215423 0.057 Uiso 1 1 calc R U . . .
H41B H 0.513380 0.188054 0.142817 0.057 Uiso 1 1 calc R U . . .
C42 C 0.4457(4) 0.0561(8) 0.1753(4) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.472620 -0.017229 0.187096 0.058 Uiso 1 1 calc R U . . .
H42B H 0.427711 0.045018 0.133342 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3886(4) 0.0821(7) 0.2207(4) 0.0442(19) Uani 1 1 d . . . . .
H43A H 0.347528 0.032217 0.211149 0.053 Uiso 1 1 calc R U . . .
H43B H 0.403619 0.063376 0.262839 0.053 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 N2 2.107(4) . ?
Sn1 N1 2.109(4) . ?
Sn1 N3 2.135(4) . ?
Sn1 Fe1 2.4215(8) . ?
Sn1 N4 2.482(4) . ?
Fe1 N5 1.762(5) . ?
Fe1 P3 2.2158(15) . ?
Fe1 P1 2.2313(16) . ?
Fe1 P2 2.2370(15) . ?
K1 O1 2.656(4) . ?
K1 N6 2.777(5) . ?
K1 C2 3.108(5) 4_554 ?
K1 N3 3.143(4) 4_554 ?
K1 C3 3.219(6) 4_554 ?
K1 C1 3.296(5) 4_554 ?
K1 C32 3.306(5) 4_554 ?
K1 C4 3.512(6) 4_554 ?
P1 C11 1.882(5) . ?
P1 C8 1.882(5) . ?
P1 C7 1.883(6) . ?
P2 C24 1.881(5) . ?
P2 C21 1.889(5) . ?
P2 C20 1.911(5) . ?
P3 C37 1.880(5) . ?
P3 C34 1.892(5) . ?
P3 C33 1.900(6) . ?
O1 C43 1.436(8) . ?
O1 C40 1.438(8) . ?
N1 C6 1.373(6) . ?
N1 C7 1.450(6) . ?
N2 C19 1.367(7) . ?
N2 C20 1.451(7) . ?
N3 C32 1.385(6) . ?
N3 C33 1.468(7) . ?
N4 C27 1.450(7) . ?
N4 C1 1.452(6) . ?
N4 C14 1.454(6) . ?
N5 N6 1.143(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.408(7) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(7) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(7) . ?
C8 C9 1.544(7) . ?
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 . ?
C11 C12 1.527(7) . ?
C11 C13 1.530(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.382(7) . ?
C14 C19 1.413(7) . ?
C15 C16 1.404(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(7) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.525(7) . ?
C21 C22 1.536(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.515(8) . ?
C24 C25 1.537(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.370(7) . ?
C27 C32 1.426(7) . ?
C28 C29 1.401(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(8) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.530(8) . ?
C34 C35 1.542(7) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.511(7) . ?
C37 C39 1.541(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.501(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.506(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.519(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N2 Sn1 N1 110.82(16) . . ?
N2 Sn1 N3 113.74(16) . . ?
N1 Sn1 N3 106.30(16) . . ?
N2 Sn1 Fe1 108.78(13) . . ?
N1 Sn1 Fe1 108.27(11) . . ?
N3 Sn1 Fe1 108.78(12) . . ?
N2 Sn1 N4 71.27(16) . . ?
N1 Sn1 N4 71.82(15) . . ?
N3 Sn1 N4 71.08(15) . . ?
Fe1 Sn1 N4 179.86(11) . . ?
N5 Fe1 P3 96.90(14) . . ?
N5 Fe1 P1 97.43(15) . . ?
P3 Fe1 P1 116.52(6) . . ?
N5 Fe1 P2 99.42(14) . . ?
P3 Fe1 P2 118.65(6) . . ?
P1 Fe1 P2 119.22(6) . . ?
N5 Fe1 Sn1 178.88(14) . . ?
P3 Fe1 Sn1 82.55(4) . . ?
P1 Fe1 Sn1 81.97(4) . . ?
P2 Fe1 Sn1 81.70(4) . . ?
O1 K1 N6 91.00(15) . . ?
O1 K1 C2 162.42(16) . 4_554 ?
N6 K1 C2 90.90(14) . 4_554 ?
O1 K1 N3 90.53(13) . 4_554 ?
N6 K1 N3 155.40(14) . 4_554 ?
C2 K1 N3 80.62(13) 4_554 4_554 ?
O1 K1 C3 166.19(15) . 4_554 ?
N6 K1 C3 75.47(14) . 4_554 ?
C2 K1 C3 25.32(13) 4_554 4_554 ?
N3 K1 C3 102.92(13) 4_554 4_554 ?
O1 K1 C1 150.01(15) . 4_554 ?
N6 K1 C1 115.54(13) . 4_554 ?
C2 K1 C1 24.82(12) 4_554 4_554 ?
N3 K1 C1 59.51(12) 4_554 4_554 ?
C3 K1 C1 43.45(13) 4_554 4_554 ?
O1 K1 C32 95.14(15) . 4_554 ?
N6 K1 C32 130.88(14) . 4_554 ?
C2 K1 C32 70.63(13) 4_554 4_554 ?
N3 K1 C32 24.64(11) 4_554 4_554 ?
C3 K1 C32 95.86(14) 4_554 4_554 ?
C1 K1 C32 57.39(13) 4_554 4_554 ?
O1 K1 C4 155.69(15) . 4_554 ?
N6 K1 C4 85.77(14) . 4_554 ?
C2 K1 C4 41.89(14) 4_554 4_554 ?
N3 K1 C4 102.33(12) 4_554 4_554 ?
C3 K1 C4 23.39(13) 4_554 4_554 ?
C1 K1 C4 47.79(12) 4_554 4_554 ?
C32 K1 C4 105.18(13) 4_554 4_554 ?
C11 P1 C8 100.9(2) . . ?
C11 P1 C7 97.3(2) . . ?
C8 P1 C7 95.4(2) . . ?
C11 P1 Fe1 119.74(17) . . ?
C8 P1 Fe1 119.99(18) . . ?
C7 P1 Fe1 118.50(16) . . ?
C24 P2 C21 101.5(2) . . ?
C24 P2 C20 96.0(2) . . ?
C21 P2 C20 95.0(2) . . ?
C24 P2 Fe1 120.60(18) . . ?
C21 P2 Fe1 120.07(17) . . ?
C20 P2 Fe1 118.41(17) . . ?
C37 P3 C34 100.1(2) . . ?
C37 P3 C33 98.2(2) . . ?
C34 P3 C33 95.3(2) . . ?
C37 P3 Fe1 117.75(18) . . ?
C34 P3 Fe1 121.22(17) . . ?
C33 P3 Fe1 119.49(14) . . ?
C43 O1 C40 108.2(5) . . ?
C43 O1 K1 132.0(4) . . ?
C40 O1 K1 118.9(4) . . ?
C6 N1 C7 119.0(4) . . ?
C6 N1 Sn1 116.7(3) . . ?
C7 N1 Sn1 111.6(3) . . ?
C19 N2 C20 118.6(4) . . ?
C19 N2 Sn1 118.2(3) . . ?
C20 N2 Sn1 112.1(3) . . ?
C32 N3 C33 117.6(4) . . ?
C32 N3 Sn1 115.0(3) . . ?
C33 N3 Sn1 110.4(3) . . ?
C32 N3 K1 84.3(3) . 4 ?
C33 N3 K1 106.2(3) . 4 ?
Sn1 N3 K1 121.40(18) . 4 ?
C27 N4 C1 113.7(4) . . ?
C27 N4 C14 114.9(4) . . ?
C1 N4 C14 115.1(4) . . ?
C27 N4 Sn1 103.6(3) . . ?
C1 N4 Sn1 103.4(3) . . ?
C14 N4 Sn1 104.2(3) . . ?
N6 N5 Fe1 178.8(4) . . ?
N5 N6 K1 170.1(4) . . ?
C2 C1 C6 121.6(5) . . ?
C2 C1 N4 122.2(5) . . ?
C6 C1 N4 116.3(5) . . ?
C2 C1 K1 70.0(3) . 4 ?
C6 C1 K1 91.4(3) . 4 ?
N4 C1 K1 108.7(3) . 4 ?
C1 C2 C3 120.4(5) . . ?
C1 C2 K1 85.2(3) . 4 ?
C3 C2 K1 81.8(3) . 4 ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
K1 C2 H2 103.2 4 . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 K1 72.9(3) . 4 ?
C4 C3 K1 90.2(3) . 4 ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
K1 C3 H3 106.6 4 . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 K1 86.7(3) . 4 ?
C3 C4 K1 66.4(3) . 4 ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
K1 C4 H4 117.8 4 . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C1 118.5(5) . . ?
N1 C6 C5 124.4(5) . . ?
C1 C6 C5 116.9(5) . . ?
N1 C7 P1 113.2(3) . . ?
N1 C7 H7A 108.9 . . ?
P1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
P1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C10 C8 C9 107.4(5) . . ?
C10 C8 P1 113.9(4) . . ?
C9 C8 P1 116.8(4) . . ?
C10 C8 H8 106.0 . . ?
C9 C8 H8 106.0 . . ?
P1 C8 H8 106.0 . . ?
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 . . ?
C12 C11 C13 110.2(4) . . ?
C12 C11 P1 109.8(4) . . ?
C13 C11 P1 113.0(4) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
P1 C11 H11 107.9 . . ?
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 . . ?
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 . . ?
C15 C14 C19 121.4(4) . . ?
C15 C14 N4 123.2(5) . . ?
C19 C14 N4 115.4(4) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 122.3(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C14 118.4(4) . . ?
N2 C19 C18 124.1(5) . . ?
C14 C19 C18 117.5(5) . . ?
N2 C20 P2 112.2(4) . . ?
N2 C20 H20A 109.2 . . ?
P2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
P2 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C23 C21 C22 110.5(4) . . ?
C23 C21 P2 114.5(4) . . ?
C22 C21 P2 115.7(4) . . ?
C23 C21 H21 105.0 . . ?
C22 C21 H21 105.0 . . ?
P2 C21 H21 105.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 109.9(4) . . ?
C26 C24 P2 113.9(4) . . ?
C25 C24 P2 109.6(4) . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
P2 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.9(5) . . ?
C28 C27 N4 122.7(5) . . ?
C32 C27 N4 115.4(4) . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
N3 C32 C31 125.8(5) . . ?
N3 C32 C27 118.0(5) . . ?
C31 C32 C27 116.3(5) . . ?
N3 C32 K1 71.1(3) . 4 ?
C31 C32 K1 100.7(3) . 4 ?
C27 C32 K1 98.3(3) . 4 ?
N3 C33 P3 113.8(3) . . ?
N3 C33 H33A 108.8 . . ?
P3 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
P3 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C36 C34 C35 109.2(4) . . ?
C36 C34 P3 115.5(4) . . ?
C35 C34 P3 115.2(4) . . ?
C36 C34 H34 105.3 . . ?
C35 C34 H34 105.3 . . ?
P3 C34 H34 105.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.4(4) . . ?
C38 C37 P3 111.7(4) . . ?
C39 C37 P3 109.5(3) . . ?
C38 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
P3 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 C41 107.1(6) . . ?
O1 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
O1 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
C40 C41 C42 104.1(6) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 109.0 . . ?
C41 C42 C43 100.8(6) . . ?
C41 C42 H42A 111.6 . . ?
C43 C42 H42A 111.6 . . ?
C41 C42 H42B 111.6 . . ?
C43 C42 H42B 111.6 . . ?
H42A C42 H42B 109.4 . . ?
O1 C43 C42 105.1(6) . . ?
O1 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?

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
C27 N4 C1 C2 42.0(6) . . . . ?
C14 N4 C1 C2 -93.4(6) . . . . ?
Sn1 N4 C1 C2 153.6(4) . . . . ?
C27 N4 C1 C6 -136.9(5) . . . . ?
C14 N4 C1 C6 87.6(5) . . . . ?
Sn1 N4 C1 C6 -25.3(5) . . . . ?
C27 N4 C1 K1 -35.6(4) . . . 4 ?
C14 N4 C1 K1 -171.1(3) . . . 4 ?
Sn1 N4 C1 K1 76.0(2) . . . 4 ?
C6 C1 C2 C3 1.3(8) . . . . ?
N4 C1 C2 C3 -177.6(5) . . . . ?
K1 C1 C2 C3 -77.5(4) 4 . . . ?
C6 C1 C2 K1 78.8(5) . . . 4 ?
N4 C1 C2 K1 -100.0(4) . . . 4 ?
C1 C2 C3 C4 -1.1(8) . . . . ?
K1 C2 C3 C4 -80.5(5) 4 . . . ?
C1 C2 C3 K1 79.4(4) . . . 4 ?
C2 C3 C4 C5 0.2(8) . . . . ?
K1 C3 C4 C5 -70.3(5) 4 . . . ?
C2 C3 C4 K1 70.5(4) . . . 4 ?
C3 C4 C5 C6 0.5(8) . . . . ?
K1 C4 C5 C6 -59.3(5) 4 . . . ?
C7 N1 C6 C1 167.0(4) . . . . ?
Sn1 N1 C6 C1 28.4(6) . . . . ?
C7 N1 C6 C5 -8.1(8) . . . . ?
Sn1 N1 C6 C5 -146.8(4) . . . . ?
C2 C1 C6 N1 -176.1(5) . . . . ?
N4 C1 C6 N1 2.8(7) . . . . ?
K1 C1 C6 N1 -108.9(4) 4 . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
N4 C1 C6 C5 178.3(4) . . . . ?
K1 C1 C6 C5 66.6(5) 4 . . . ?
C4 C5 C6 N1 175.0(5) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C6 N1 C7 P1 -162.1(4) . . . . ?
Sn1 N1 C7 P1 -21.5(4) . . . . ?
C11 P1 C7 N1 -98.8(3) . . . . ?
C8 P1 C7 N1 159.4(3) . . . . ?
Fe1 P1 C7 N1 30.9(4) . . . . ?
C11 P1 C8 C10 66.3(4) . . . . ?
C7 P1 C8 C10 164.8(4) . . . . ?
Fe1 P1 C8 C10 -67.7(4) . . . . ?
C11 P1 C8 C9 -59.9(4) . . . . ?
C7 P1 C8 C9 38.6(4) . . . . ?
Fe1 P1 C8 C9 166.1(3) . . . . ?
C8 P1 C11 C12 154.5(4) . . . . ?
C7 P1 C11 C12 57.5(4) . . . . ?
Fe1 P1 C11 C12 -71.3(4) . . . . ?
C8 P1 C11 C13 -82.1(4) . . . . ?
C7 P1 C11 C13 -179.1(4) . . . . ?
Fe1 P1 C11 C13 52.1(4) . . . . ?
C27 N4 C14 C15 -93.3(6) . . . . ?
C1 N4 C14 C15 41.6(7) . . . . ?
Sn1 N4 C14 C15 154.1(5) . . . . ?
C27 N4 C14 C19 86.3(6) . . . . ?
C1 N4 C14 C19 -138.8(5) . . . . ?
Sn1 N4 C14 C19 -26.3(5) . . . . ?
C19 C14 C15 C16 -3.3(8) . . . . ?
N4 C14 C15 C16 176.3(5) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 1.6(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C20 N2 C19 C14 166.8(4) . . . . ?
Sn1 N2 C19 C14 25.7(6) . . . . ?
C20 N2 C19 C18 -12.9(8) . . . . ?
Sn1 N2 C19 C18 -154.0(4) . . . . ?
C15 C14 C19 N2 -175.1(5) . . . . ?
N4 C14 C19 N2 5.3(7) . . . . ?
C15 C14 C19 C18 4.6(8) . . . . ?
N4 C14 C19 C18 -175.0(5) . . . . ?
C17 C18 C19 N2 176.9(5) . . . . ?
C17 C18 C19 C14 -2.8(8) . . . . ?
C19 N2 C20 P2 -164.9(4) . . . . ?
Sn1 N2 C20 P2 -21.7(4) . . . . ?
C24 P2 C21 C23 83.3(4) . . . . ?
C20 P2 C21 C23 -179.5(4) . . . . ?
Fe1 P2 C21 C23 -52.5(4) . . . . ?
C24 P2 C21 C22 -46.9(4) . . . . ?
C20 P2 C21 C22 50.2(4) . . . . ?
Fe1 P2 C21 C22 177.2(3) . . . . ?
C21 P2 C24 C26 -76.0(4) . . . . ?
C20 P2 C24 C26 -172.4(4) . . . . ?
Fe1 P2 C24 C26 59.5(5) . . . . ?
C21 P2 C24 C25 160.4(4) . . . . ?
C20 P2 C24 C25 64.1(4) . . . . ?
Fe1 P2 C24 C25 -64.1(4) . . . . ?
C1 N4 C27 C28 -96.9(6) . . . . ?
C14 N4 C27 C28 38.7(7) . . . . ?
Sn1 N4 C27 C28 151.6(4) . . . . ?
C1 N4 C27 C32 83.7(5) . . . . ?
C14 N4 C27 C32 -140.8(5) . . . . ?
Sn1 N4 C27 C32 -27.8(5) . . . . ?
C32 C27 C28 C29 -2.8(8) . . . . ?
N4 C27 C28 C29 177.7(5) . . . . ?
C27 C28 C29 C30 0.7(9) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C29 C30 C31 C32 -0.9(9) . . . . ?
C33 N3 C32 C31 -15.6(7) . . . . ?
Sn1 N3 C32 C31 -148.2(4) . . . . ?
K1 N3 C32 C31 89.7(5) 4 . . . ?
C33 N3 C32 C27 165.2(4) . . . . ?
Sn1 N3 C32 C27 32.6(6) . . . . ?
K1 N3 C32 C27 -89.5(4) 4 . . . ?
C33 N3 C32 K1 -105.3(4) . . . 4 ?
Sn1 N3 C32 K1 122.1(3) . . . 4 ?
C30 C31 C32 N3 179.7(5) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C30 C31 C32 K1 -106.1(5) . . . 4 ?
C28 C27 C32 N3 -177.7(5) . . . . ?
N4 C27 C32 N3 1.7(7) . . . . ?
C28 C27 C32 C31 3.0(8) . . . . ?
N4 C27 C32 C31 -177.5(4) . . . . ?
C28 C27 C32 K1 109.3(5) . . . 4 ?
N4 C27 C32 K1 -71.2(4) . . . 4 ?
C32 N3 C33 P3 -155.0(4) . . . . ?
Sn1 N3 C33 P3 -20.4(4) . . . . ?
K1 N3 C33 P3 113.0(3) 4 . . . ?
C37 P3 C34 C36 85.8(4) . . . . ?
C33 P3 C34 C36 -174.9(4) . . . . ?
Fe1 P3 C34 C36 -45.6(4) . . . . ?
C37 P3 C34 C35 -43.1(5) . . . . ?
C33 P3 C34 C35 56.3(4) . . . . ?
Fe1 P3 C34 C35 -174.4(3) . . . . ?
C34 P3 C37 C38 158.6(4) . . . . ?
C33 P3 C37 C38 61.7(4) . . . . ?
Fe1 P3 C37 C38 -67.9(4) . . . . ?
C34 P3 C37 C39 -77.4(4) . . . . ?
C33 P3 C37 C39 -174.3(4) . . . . ?
Fe1 P3 C37 C39 56.0(4) . . . . ?
C43 O1 C40 C41 3.7(8) . . . . ?
K1 O1 C40 C41 174.3(4) . . . . ?
O1 C40 C41 C42 20.4(8) . . . . ?
C40 C41 C42 C43 -34.7(8) . . . . ?
C40 O1 C43 C42 -26.2(8) . . . . ?
K1 O1 C43 C42 164.9(4) . . . . ?
C41 C42 C43 O1 37.7(7) . . . . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.111

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3_LSnFe(NNSiMe3)_18198
_audit_block_doi                 10.5517/ccdc.csd.cc25d9ws
_database_code_depnum_ccdc_archive 'CCDC 2007835'
loop_
_audit_author_name
_audit_author_address
'James T. Moore'
;University of Minnesota
United States of America
;

_audit_update_record             
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_publcif_datablock.id            {ba776e98-f1ce-4f55-97a3-bec0300f0a23}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            LSnFeNNSiMe3(3),18198
_chemical_melting_point          ?
_chemical_formula_moiety         2(C42H69FeN6P3SiSn),(C4H10O)
_chemical_formula_sum            'C88 H148 Fe2 N12 O P6 Si2 Sn2'
_chemical_formula_weight         1981.26

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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4678(13)
_cell_length_b                   21.538(2)
_cell_length_c                   19.703(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.834(4)
_cell_angle_gamma                90
_cell_volume                     4831.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.48

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2076
_exptl_transmission_factor_min   0.398
_exptl_transmission_factor_max   0.561
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.979
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Phorton II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119559
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14760
_reflns_number_gt                11238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+8.0833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14760
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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 0.72389(2) 0.71092(2) 0.36794(2) 0.01127(4) Uani 1 1 d . . . . .
Fe1 Fe 0.57124(3) 0.78744(2) 0.32477(2) 0.01321(7) Uani 1 1 d . . . . .
P1 P 0.60979(6) 0.82203(3) 0.43292(3) 0.01499(13) Uani 1 1 d . . . . .
P2 P 0.46490(6) 0.69846(3) 0.30779(3) 0.01520(13) Uani 1 1 d . . . . .
P3 P 0.71144(6) 0.81146(3) 0.25589(3) 0.01492(13) Uani 1 1 d . . . . .
Si1 Si 0.26815(7) 0.91984(4) 0.25583(4) 0.02445(17) Uani 1 1 d . . . . .
N1 N 0.79386(18) 0.73917(10) 0.46608(10) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.64413(18) 0.62388(10) 0.37073(11) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.85063(18) 0.71022(11) 0.29964(10) 0.0157(4) Uani 1 1 d . . . . .
N4 N 0.87533(17) 0.63568(10) 0.41061(11) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.4616(2) 0.83534(11) 0.29347(11) 0.0194(5) Uani 1 1 d . . . . .
N6 N 0.3823(2) 0.86594(13) 0.26828(14) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.9581(2) 0.67247(12) 0.45592(13) 0.0163(5) Uani 1 1 d . . . . .
C2 C 1.0755(2) 0.65735(13) 0.46987(14) 0.0216(6) Uani 1 1 d . . . . .
H2 H 1.106042 0.622682 0.447964 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1493(2) 0.69274(14) 0.51593(15) 0.0272(7) Uani 1 1 d . . . . .
H3 H 1.230172 0.682595 0.525442 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1036(2) 0.74254(15) 0.54747(15) 0.0265(6) Uani 1 1 d . . . . .
H4 H 1.153369 0.766291 0.579602 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9860(2) 0.75884(14) 0.53329(14) 0.0223(6) Uani 1 1 d . . . . .
H5 H 0.956546 0.793366 0.555977 0.027 Uiso 1 1 calc R U . . .
C6 C 0.9101(2) 0.72490(12) 0.48584(13) 0.0158(5) Uani 1 1 d . . . . .
C7 C 0.7481(2) 0.79715(12) 0.48853(13) 0.0172(5) Uani 1 1 d . . . . .
H7A H 0.808601 0.829835 0.487608 0.021 Uiso 1 1 calc R U . . .
H7AB H 0.730780 0.792668 0.536321 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6313(3) 0.90785(12) 0.44619(14) 0.0215(6) Uani 1 1 d . . . . .
H8 H 0.706726 0.918056 0.427966 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6472(3) 0.92895(14) 0.52112(16) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.668372 0.973051 0.523487 0.046 Uiso 1 1 calc R U . . .
H9B H 0.709805 0.904547 0.546763 0.046 Uiso 1 1 calc R U . . .
H9C H 0.573674 0.922734 0.540949 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5373(3) 0.94761(13) 0.40499(17) 0.0287(7) Uani 1 1 d . . . . .
H10A H 0.526205 0.933243 0.357464 0.043 Uiso 1 1 calc R U . . .
H10B H 0.562532 0.991118 0.406392 0.043 Uiso 1 1 calc R U . . .
H10C H 0.463145 0.943921 0.424741 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5015(2) 0.80165(12) 0.49310(13) 0.0189(5) Uani 1 1 d . . . . .
H11 H 0.527310 0.821995 0.537998 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5025(2) 0.73129(13) 0.50440(14) 0.0223(6) Uani 1 1 d . . . . .
H12A H 0.470139 0.710484 0.462068 0.033 Uiso 1 1 calc R U . . .
H12B H 0.454613 0.721087 0.540883 0.033 Uiso 1 1 calc R U . . .
H12C H 0.583346 0.717292 0.517467 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3782(2) 0.82477(15) 0.46808(15) 0.0265(6) Uani 1 1 d . . . . .
H13A H 0.376079 0.870135 0.471568 0.040 Uiso 1 1 calc R U . . .
H13B H 0.322066 0.806657 0.496253 0.040 Uiso 1 1 calc R U . . .
H13C H 0.357322 0.812388 0.420318 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8116(2) 0.58913(12) 0.44515(13) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.8633(2) 0.55319(13) 0.49812(14) 0.0204(5) Uani 1 1 d . . . . .
H15 H 0.943667 0.559310 0.514729 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7987(3) 0.50794(13) 0.52757(15) 0.0246(6) Uani 1 1 d . . . . .
H16 H 0.833824 0.483653 0.564750 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6823(2) 0.49894(13) 0.50172(16) 0.0250(6) Uani 1 1 d . . . . .
H17 H 0.638635 0.466887 0.520139 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6282(2) 0.53585(13) 0.44938(15) 0.0219(6) Uani 1 1 d . . . . .
H18 H 0.547972 0.528968 0.432829 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6905(2) 0.58306(12) 0.42077(13) 0.0155(5) Uani 1 1 d . . . . .
C20 C 0.5180(2) 0.62539(12) 0.35359(13) 0.0158(5) Uani 1 1 d . . . . .
H20A H 0.480370 0.621606 0.396076 0.019 Uiso 1 1 calc R U . . .
H20B H 0.493490 0.589221 0.324312 0.019 Uiso 1 1 calc R U . . .
C21 C 0.3106(2) 0.69368(13) 0.33317(15) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.320458 0.697778 0.384091 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2259(3) 0.74471(15) 0.30757(18) 0.0341(7) Uani 1 1 d . . . . .
H22A H 0.204100 0.739996 0.258215 0.051 Uiso 1 1 calc R U . . .
H22B H 0.263411 0.785189 0.316929 0.051 Uiso 1 1 calc R U . . .
H22C H 0.155285 0.741997 0.330969 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2507(2) 0.63101(15) 0.31858(18) 0.0321(7) Uani 1 1 d . . . . .
H23A H 0.235713 0.624615 0.269059 0.048 Uiso 1 1 calc R U . . .
H23B H 0.176058 0.630338 0.338205 0.048 Uiso 1 1 calc R U . . .
H23C H 0.301722 0.597837 0.339092 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4446(3) 0.66860(14) 0.21836(14) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.392091 0.631420 0.216883 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5623(3) 0.64825(15) 0.19678(14) 0.0282(7) Uani 1 1 d . . . . .
H25A H 0.548992 0.626235 0.153018 0.042 Uiso 1 1 calc R U . . .
H25B H 0.602169 0.620601 0.231634 0.042 Uiso 1 1 calc R U . . .
H25C H 0.611338 0.684868 0.191848 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3860(3) 0.71700(19) 0.16916(15) 0.0395(8) Uani 1 1 d . . . . .
H26A H 0.379335 0.700764 0.122390 0.059 Uiso 1 1 calc R U . . .
H26B H 0.433482 0.754944 0.172080 0.059 Uiso 1 1 calc R U . . .
H26C H 0.307517 0.726399 0.181365 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9176(2) 0.61302(12) 0.34818(13) 0.0159(5) Uani 1 1 d . . . . .
C28 C 0.9633(2) 0.55429(13) 0.34274(14) 0.0200(5) Uani 1 1 d . . . . .
H28 H 0.968116 0.527014 0.380865 0.024 Uiso 1 1 calc R U . . .
C29 C 1.0024(2) 0.53442(13) 0.28225(15) 0.0235(6) Uani 1 1 d . . . . .
H29 H 1.034843 0.494112 0.278890 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9930(2) 0.57459(14) 0.22693(15) 0.0242(6) Uani 1 1 d . . . . .
H30 H 1.020037 0.561638 0.185450 0.029 Uiso 1 1 calc R U . . .
C31 C 0.9450(2) 0.63324(14) 0.23097(14) 0.0219(6) Uani 1 1 d . . . . .
H31 H 0.939148 0.659766 0.192193 0.026 Uiso 1 1 calc R U . . .
C32 C 0.9046(2) 0.65410(12) 0.29164(13) 0.0160(5) Uani 1 1 d . . . . .
C33 C 0.8224(2) 0.75013(12) 0.24058(13) 0.0173(5) Uani 1 1 d . . . . .
H33A H 0.790878 0.724474 0.200885 0.021 Uiso 1 1 calc R U . . .
H33B H 0.895031 0.770469 0.229292 0.021 Uiso 1 1 calc R U . . .
C34 C 0.8184(2) 0.87564(13) 0.28039(14) 0.0215(6) Uani 1 1 d . . . . .
H34 H 0.871190 0.878494 0.243623 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8960(2) 0.85966(15) 0.34692(14) 0.0266(6) Uani 1 1 d . . . . .
H35A H 0.937325 0.820536 0.341141 0.040 Uiso 1 1 calc R U . . .
H35B H 0.846872 0.855296 0.384081 0.040 Uiso 1 1 calc R U . . .
H35C H 0.953394 0.892924 0.358055 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7594(3) 0.93894(14) 0.28445(16) 0.0299(7) Uani 1 1 d . . . . .
H36A H 0.732103 0.953607 0.238203 0.045 Uiso 1 1 calc R U . . .
H36B H 0.816015 0.968660 0.307061 0.045 Uiso 1 1 calc R U . . .
H36C H 0.692352 0.935160 0.310702 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6630(2) 0.82914(13) 0.16338(13) 0.0193(5) Uani 1 1 d . . . . .
H37 H 0.630780 0.789346 0.142800 0.023 Uiso 1 1 calc R U . . .
C38 C 0.5631(3) 0.87645(15) 0.15100(15) 0.0306(7) Uani 1 1 d . . . . .
H38A H 0.542838 0.882681 0.101735 0.046 Uiso 1 1 calc R U . . .
H38B H 0.588189 0.916001 0.172580 0.046 Uiso 1 1 calc R U . . .
H38C H 0.494182 0.860931 0.170762 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7626(3) 0.84779(14) 0.12200(14) 0.0267(6) Uani 1 1 d . . . . .
H39A H 0.732976 0.848853 0.073272 0.040 Uiso 1 1 calc R U . . .
H39B H 0.826522 0.817444 0.129711 0.040 Uiso 1 1 calc R U . . .
H39C H 0.792050 0.888978 0.136591 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3349(3) 0.99221(17) 0.2308(2) 0.0512(11) Uani 1 1 d . . . . .
H40A H 0.365137 0.986387 0.186710 0.077 Uiso 1 1 calc R U . . .
H40B H 0.399610 1.003744 0.265520 0.077 Uiso 1 1 calc R U . . .
H40C H 0.275752 1.025260 0.226599 0.077 Uiso 1 1 calc R U . . .
C41 C 0.2029(3) 0.92956(19) 0.33660(18) 0.0426(9) Uani 1 1 d . . . . .
H41A H 0.135812 0.957932 0.329185 0.064 Uiso 1 1 calc R U . . .
H41B H 0.261915 0.946763 0.371644 0.064 Uiso 1 1 calc R U . . .
H41C H 0.176512 0.889149 0.351767 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1611(3) 0.88737(19) 0.1873(2) 0.0537(11) Uani 1 1 d . . . . .
H42A H 0.198309 0.883168 0.145272 0.081 Uiso 1 1 calc R U . . .
H42B H 0.093325 0.915251 0.179067 0.081 Uiso 1 1 calc R U . . .
H42C H 0.134878 0.846506 0.201272 0.081 Uiso 1 1 calc R U . . .
C43 C 1.2068(8) 0.9198(4) 0.5847(5) 0.060(2) Uani 0.5 1 d . . P A -1
H43A H 1.223363 0.875434 0.591054 0.090 Uiso 0.5 1 calc R U P A -1
H43B H 1.201239 0.939164 0.629277 0.090 Uiso 0.5 1 calc R U P A -1
H43C H 1.270196 0.939487 0.563279 0.090 Uiso 0.5 1 calc R U P A -1
C44 C 1.082(6) 0.929(3) 0.536(2) 0.096(5) Uani 0.5 1 d . . P A -1
H44A H 1.086830 0.910842 0.489807 0.116 Uiso 0.5 1 calc R U P A -1
H44B H 1.017109 0.908622 0.556030 0.116 Uiso 0.5 1 calc R U P A -1
O1 O 1.0662(8) 0.9882(5) 0.5315(5) 0.0535(18) Uani 0.5 1 d . . P A -1
C45 C 0.9693(13) 1.0003(8) 0.4845(9) 0.0535(18) Uani 0.5 1 d . . P A -1
H45A H 0.907895 0.969827 0.492660 0.064 Uiso 0.5 1 calc R U P A -1
H45B H 0.992170 0.991288 0.438558 0.064 Uiso 0.5 1 calc R U P A -1
C46 C 0.910(6) 1.067(3) 0.481(2) 0.096(5) Uani 0.5 1 d . . P A -1
H46A H 0.970789 1.099462 0.486141 0.145 Uiso 0.5 1 calc R U P A -1
H46B H 0.859866 1.071551 0.517921 0.145 Uiso 0.5 1 calc R U P A -1
H46C H 0.861428 1.072633 0.436819 0.145 Uiso 0.5 1 calc R U P A -1


_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 N2 2.089(2) . ?
Sn1 N1 2.094(2) . ?
Sn1 N3 2.095(2) . ?
Sn1 N4 2.450(2) . ?
Sn1 Fe1 2.4799(4) . ?
Fe1 N5 1.686(2) . ?
Fe1 P1 2.2511(8) . ?
Fe1 P2 2.2748(8) . ?
Fe1 P3 2.2833(8) . ?
P1 C11 1.869(3) . ?
P1 C8 1.879(3) . ?
P1 C7 1.895(3) . ?
P2 C24 1.864(3) . ?
P2 C20 1.879(3) . ?
P2 C21 1.898(3) . ?
P3 C34 1.873(3) . ?
P3 C37 1.880(3) . ?
P3 C33 1.883(3) . ?
Si1 N6 1.745(3) . ?
Si1 C40 1.830(4) . ?
Si1 C41 1.849(4) . ?
Si1 C42 1.851(4) . ?
N1 C6 1.378(3) . ?
N1 C7 1.444(3) . ?
N2 C19 1.379(3) . ?
N2 C20 1.446(3) . ?
N3 C32 1.376(3) . ?
N3 C33 1.452(3) . ?
N4 C14 1.456(3) . ?
N4 C1 1.457(3) . ?
N4 C27 1.459(3) . ?
N5 N6 1.183(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.415(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C10 1.531(4) . ?
C8 C9 1.535(4) . ?
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 . ?
C11 C13 1.524(4) . ?
C11 C12 1.531(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.376(4) . ?
C14 C19 1.420(3) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(4) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(4) . ?
C21 C23 1.526(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.524(4) . ?
C24 C25 1.527(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.378(4) . ?
C27 C32 1.417(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(4) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.528(4) . ?
C34 C35 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(4) . ?
C37 C39 1.534(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.64(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O1 1.29(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O1 C45 1.384(10) . ?
C45 C46 1.60(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
N2 Sn1 N1 110.93(8) . . ?
N2 Sn1 N3 110.47(9) . . ?
N1 Sn1 N3 112.11(8) . . ?
N2 Sn1 N4 72.07(7) . . ?
N1 Sn1 N4 72.37(8) . . ?
N3 Sn1 N4 72.42(8) . . ?
N2 Sn1 Fe1 108.18(6) . . ?
N1 Sn1 Fe1 107.52(6) . . ?
N3 Sn1 Fe1 107.45(6) . . ?
N4 Sn1 Fe1 179.76(5) . . ?
N5 Fe1 P1 101.41(8) . . ?
N5 Fe1 P2 95.64(8) . . ?
P1 Fe1 P2 117.35(3) . . ?
N5 Fe1 P3 101.04(8) . . ?
P1 Fe1 P3 114.51(3) . . ?
P2 Fe1 P3 120.43(3) . . ?
N5 Fe1 Sn1 176.08(8) . . ?
P1 Fe1 Sn1 81.03(2) . . ?
P2 Fe1 Sn1 80.49(2) . . ?
P3 Fe1 Sn1 80.57(2) . . ?
C11 P1 C8 103.23(12) . . ?
C11 P1 C7 98.09(12) . . ?
C8 P1 C7 96.37(12) . . ?
C11 P1 Fe1 116.90(9) . . ?
C8 P1 Fe1 117.70(9) . . ?
C7 P1 Fe1 120.69(8) . . ?
C24 P2 C20 99.31(13) . . ?
C24 P2 C21 102.39(13) . . ?
C20 P2 C21 95.00(12) . . ?
C24 P2 Fe1 115.74(10) . . ?
C20 P2 Fe1 119.83(8) . . ?
C21 P2 Fe1 120.49(9) . . ?
C34 P3 C37 102.07(12) . . ?
C34 P3 C33 97.19(12) . . ?
C37 P3 C33 96.54(12) . . ?
C34 P3 Fe1 119.99(9) . . ?
C37 P3 Fe1 118.33(9) . . ?
C33 P3 Fe1 118.25(9) . . ?
N6 Si1 C40 105.88(16) . . ?
N6 Si1 C41 109.13(15) . . ?
C40 Si1 C41 111.2(2) . . ?
N6 Si1 C42 105.82(15) . . ?
C40 Si1 C42 112.8(2) . . ?
C41 Si1 C42 111.68(19) . . ?
C6 N1 C7 118.7(2) . . ?
C6 N1 Sn1 116.59(16) . . ?
C7 N1 Sn1 114.89(15) . . ?
C19 N2 C20 118.1(2) . . ?
C19 N2 Sn1 117.26(16) . . ?
C20 N2 Sn1 113.74(16) . . ?
C32 N3 C33 119.3(2) . . ?
C32 N3 Sn1 115.86(17) . . ?
C33 N3 Sn1 113.87(15) . . ?
C14 N4 C1 114.5(2) . . ?
C14 N4 C27 113.5(2) . . ?
C1 N4 C27 116.2(2) . . ?
C14 N4 Sn1 103.93(14) . . ?
C1 N4 Sn1 103.52(15) . . ?
C27 N4 Sn1 102.99(14) . . ?
N6 N5 Fe1 175.5(2) . . ?
N5 N6 Si1 162.9(3) . . ?
C2 C1 C6 121.6(2) . . ?
C2 C1 N4 122.8(2) . . ?
C6 C1 N4 115.6(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 125.0(2) . . ?
N1 C6 C1 118.1(2) . . ?
C5 C6 C1 116.9(2) . . ?
N1 C7 P1 112.15(16) . . ?
N1 C7 H7A 109.2 . . ?
P1 C7 H7A 109.2 . . ?
N1 C7 H7AB 109.2 . . ?
P1 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
C10 C8 C9 109.9(2) . . ?
C10 C8 P1 113.8(2) . . ?
C9 C8 P1 115.1(2) . . ?
C10 C8 H8 105.7 . . ?
C9 C8 H8 105.7 . . ?
P1 C8 H8 105.7 . . ?
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 . . ?
C13 C11 C12 111.2(2) . . ?
C13 C11 P1 112.26(19) . . ?
C12 C11 P1 109.30(18) . . ?
C13 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
P1 C11 H11 108.0 . . ?
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 . . ?
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 . . ?
C15 C14 C19 121.4(2) . . ?
C15 C14 N4 123.1(2) . . ?
C19 C14 N4 115.5(2) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N2 C19 C18 125.4(2) . . ?
N2 C19 C14 117.4(2) . . ?
C18 C19 C14 117.1(2) . . ?
N2 C20 P2 112.90(17) . . ?
N2 C20 H20A 109.0 . . ?
P2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
P2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C23 108.8(2) . . ?
C22 C21 P2 117.0(2) . . ?
C23 C21 P2 114.3(2) . . ?
C22 C21 H21 105.2 . . ?
C23 C21 H21 105.2 . . ?
P2 C21 H21 105.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.9(2) . . ?
C26 C24 P2 111.2(2) . . ?
C25 C24 P2 110.29(19) . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
P2 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.1(2) . . ?
C28 C27 N4 122.7(2) . . ?
C32 C27 N4 116.1(2) . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N3 C32 C31 125.2(2) . . ?
N3 C32 C27 117.7(2) . . ?
C31 C32 C27 117.1(2) . . ?
N3 C33 P3 112.18(17) . . ?
N3 C33 H33A 109.2 . . ?
P3 C33 H33A 109.2 . . ?
N3 C33 H33B 109.2 . . ?
P3 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C36 C34 C35 111.8(2) . . ?
C36 C34 P3 113.1(2) . . ?
C35 C34 P3 110.50(19) . . ?
C36 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
P3 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 109.4(2) . . ?
C38 C37 P3 114.72(19) . . ?
C39 C37 P3 114.56(19) . . ?
C38 C37 H37 105.8 . . ?
C39 C37 H37 105.8 . . ?
P3 C37 H37 105.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C43 105(4) . . ?
O1 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O1 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C44 O1 C45 109(3) . . ?
O1 C45 C46 120(2) . . ?
O1 C45 H45A 107.3 . . ?
C46 C45 H45A 107.3 . . ?
O1 C45 H45B 107.3 . . ?
C46 C45 H45B 107.3 . . ?
H45A C45 H45B 106.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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
C40 Si1 N6 N5 90.1(9) . . . . ?
C41 Si1 N6 N5 -29.6(9) . . . . ?
C42 Si1 N6 N5 -149.9(9) . . . . ?
C14 N4 C1 C2 93.9(3) . . . . ?
C27 N4 C1 C2 -41.6(3) . . . . ?
Sn1 N4 C1 C2 -153.7(2) . . . . ?
C14 N4 C1 C6 -85.4(3) . . . . ?
C27 N4 C1 C6 139.1(2) . . . . ?
Sn1 N4 C1 C6 27.1(2) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
N4 C1 C2 C3 -177.2(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C7 N1 C6 C5 8.1(4) . . . . ?
Sn1 N1 C6 C5 152.3(2) . . . . ?
C7 N1 C6 C1 -171.3(2) . . . . ?
Sn1 N1 C6 C1 -27.1(3) . . . . ?
C4 C5 C6 N1 -176.8(3) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C2 C1 C6 N1 176.0(2) . . . . ?
N4 C1 C6 N1 -4.7(3) . . . . ?
C2 C1 C6 C5 -3.5(4) . . . . ?
N4 C1 C6 C5 175.8(2) . . . . ?
C6 N1 C7 P1 159.39(18) . . . . ?
Sn1 N1 C7 P1 14.6(2) . . . . ?
C11 P1 C7 N1 104.61(19) . . . . ?
C8 P1 C7 N1 -151.00(19) . . . . ?
Fe1 P1 C7 N1 -23.4(2) . . . . ?
C11 P1 C8 C10 -83.3(2) . . . . ?
C7 P1 C8 C10 176.8(2) . . . . ?
Fe1 P1 C8 C10 47.1(2) . . . . ?
C11 P1 C8 C9 44.8(2) . . . . ?
C7 P1 C8 C9 -55.1(2) . . . . ?
Fe1 P1 C8 C9 175.22(18) . . . . ?
C8 P1 C11 C13 73.1(2) . . . . ?
C7 P1 C11 C13 171.6(2) . . . . ?
Fe1 P1 C11 C13 -57.8(2) . . . . ?
C8 P1 C11 C12 -163.08(18) . . . . ?
C7 P1 C11 C12 -64.5(2) . . . . ?
Fe1 P1 C11 C12 66.02(19) . . . . ?
C1 N4 C14 C15 -40.9(3) . . . . ?
C27 N4 C14 C15 95.8(3) . . . . ?
Sn1 N4 C14 C15 -153.1(2) . . . . ?
C1 N4 C14 C19 138.8(2) . . . . ?
C27 N4 C14 C19 -84.6(3) . . . . ?
Sn1 N4 C14 C19 26.6(2) . . . . ?
C19 C14 C15 C16 2.6(4) . . . . ?
N4 C14 C15 C16 -177.8(2) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -2.8(5) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C20 N2 C19 C18 10.6(4) . . . . ?
Sn1 N2 C19 C18 152.6(2) . . . . ?
C20 N2 C19 C14 -169.7(2) . . . . ?
Sn1 N2 C19 C14 -27.7(3) . . . . ?
C17 C18 C19 N2 -177.2(3) . . . . ?
C17 C18 C19 C14 3.1(4) . . . . ?
C15 C14 C19 N2 175.6(2) . . . . ?
N4 C14 C19 N2 -4.1(3) . . . . ?
C15 C14 C19 C18 -4.7(4) . . . . ?
N4 C14 C19 C18 175.6(2) . . . . ?
C19 N2 C20 P2 161.14(18) . . . . ?
Sn1 N2 C20 P2 17.8(2) . . . . ?
C24 P2 C20 N2 100.09(19) . . . . ?
C21 P2 C20 N2 -156.46(19) . . . . ?
Fe1 P2 C20 N2 -26.9(2) . . . . ?
C24 P2 C21 C22 -79.1(2) . . . . ?
C20 P2 C21 C22 -179.7(2) . . . . ?
Fe1 P2 C21 C22 51.1(3) . . . . ?
C24 P2 C21 C23 49.8(2) . . . . ?
C20 P2 C21 C23 -50.9(2) . . . . ?
Fe1 P2 C21 C23 180.00(18) . . . . ?
C20 P2 C24 C26 172.8(2) . . . . ?
C21 P2 C24 C26 75.6(2) . . . . ?
Fe1 P2 C24 C26 -57.5(2) . . . . ?
C20 P2 C24 C25 -63.7(2) . . . . ?
C21 P2 C24 C25 -161.0(2) . . . . ?
Fe1 P2 C24 C25 66.0(2) . . . . ?
C14 N4 C27 C28 -39.6(3) . . . . ?
C1 N4 C27 C28 96.3(3) . . . . ?
Sn1 N4 C27 C28 -151.3(2) . . . . ?
C14 N4 C27 C32 137.8(2) . . . . ?
C1 N4 C27 C32 -86.3(3) . . . . ?
Sn1 N4 C27 C32 26.1(2) . . . . ?
C32 C27 C28 C29 2.5(4) . . . . ?
N4 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C33 N3 C32 C31 5.6(4) . . . . ?
Sn1 N3 C32 C31 147.6(2) . . . . ?
C33 N3 C32 C27 -172.2(2) . . . . ?
Sn1 N3 C32 C27 -30.3(3) . . . . ?
C30 C31 C32 N3 -176.7(3) . . . . ?
C30 C31 C32 C27 1.2(4) . . . . ?
C28 C27 C32 N3 175.4(2) . . . . ?
N4 C27 C32 N3 -2.1(3) . . . . ?
C28 C27 C32 C31 -2.6(4) . . . . ?
N4 C27 C32 C31 179.9(2) . . . . ?
C32 N3 C33 P3 162.91(18) . . . . ?
Sn1 N3 C33 P3 20.3(2) . . . . ?
C34 P3 C33 N3 96.6(2) . . . . ?
C37 P3 C33 N3 -160.26(19) . . . . ?
Fe1 P3 C33 N3 -33.1(2) . . . . ?
C37 P3 C34 C36 71.0(2) . . . . ?
C33 P3 C34 C36 169.3(2) . . . . ?
Fe1 P3 C34 C36 -62.2(2) . . . . ?
C37 P3 C34 C35 -162.9(2) . . . . ?
C33 P3 C34 C35 -64.6(2) . . . . ?
Fe1 P3 C34 C35 64.0(2) . . . . ?
C34 P3 C37 C38 -84.7(2) . . . . ?
C33 P3 C37 C38 176.5(2) . . . . ?
Fe1 P3 C37 C38 49.4(2) . . . . ?
C34 P3 C37 C39 43.1(2) . . . . ?
C33 P3 C37 C39 -55.7(2) . . . . ?
Fe1 P3 C37 C39 177.19(17) . . . . ?
C43 C44 O1 C45 173.2(14) . . . . ?
C44 O1 C45 C46 166(4) . . . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.104


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
