# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_sanj_08042021_0m-auto
_audit_block_doi                 10.5517/ccdc.csd.cc28t8q3
_database_code_depnum_ccdc_archive 'CCDC 2109665'
loop_
_audit_author_name
_audit_author_address
'Sanjukta Pahar'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        nBu-Pypyr_SnCl
_chemical_formula_moiety         'C15 H19 Cl N2 Sn'
_chemical_formula_sum            'C15 H19 Cl N2 Sn'
_chemical_formula_weight         381.46
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.713(4)
_cell_length_b                   14.390(6)
_cell_length_c                   12.347(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.929(16)
_cell_angle_gamma                90
_cell_volume                     1514.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1100 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.7642. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            69227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2497
_reflns_number_total             2655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+2.8294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
1.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C10(H10)
1.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.81722(3) 0.53789(2) 0.54394(2) 0.01300(14) Uani 1 1 d . . . . .
Cl1 Cl 1.00186(12) 0.54706(7) 0.72532(9) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.6298(3) 0.5958(2) 0.6258(3) 0.0132(6) Uani 1 1 d . . . . .
N2 N 0.6976(4) 0.4197(2) 0.5900(3) 0.0147(7) Uani 1 1 d . . . . .
C1 C 0.5409(5) 0.5312(3) 0.6648(3) 0.0158(8) Uani 1 1 d . . . . .
C2 C 0.5756(4) 0.4358(3) 0.6445(3) 0.0146(8) Uani 1 1 d . . . . .
C3 C 0.5173(4) 0.3495(3) 0.6715(3) 0.0173(8) Uani 1 1 d . . . . .
C4 C 0.3880(5) 0.3302(3) 0.7332(4) 0.0242(9) Uani 1 1 d . . . . .
H4A H 0.384993 0.263517 0.748944 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.287098 0.349429 0.687705 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.407881 0.365005 0.802869 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.6065(5) 0.2815(3) 0.6318(3) 0.0191(8) Uani 1 1 d . . . . .
H5 H 0.594409 0.216260 0.637818 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7158(5) 0.3257(3) 0.5819(3) 0.0169(8) Uani 1 1 d . . . . .
C7 C 0.8409(5) 0.2857(3) 0.5286(3) 0.0215(9) Uani 1 1 d . . . . .
H7A H 0.831390 0.312214 0.454344 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.828628 0.218099 0.522962 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.944325 0.300781 0.573490 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.4243(5) 0.5611(3) 0.7207(3) 0.0190(8) Uani 1 1 d . . . . .
H8 H 0.359279 0.517146 0.747077 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4056(5) 0.6548(3) 0.7365(3) 0.0223(9) Uani 1 1 d . . . . .
H9 H 0.329678 0.675344 0.776357 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4964(5) 0.7197(3) 0.6949(3) 0.0198(9) Uani 1 1 d . . . . .
H10 H 0.482080 0.784338 0.705080 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6085(4) 0.6886(3) 0.6381(3) 0.0153(8) Uani 1 1 d . . . . .
C12 C 0.7140(4) 0.7517(3) 0.5876(3) 0.0162(8) Uani 1 1 d . . . . .
H12A H 0.709833 0.731192 0.510522 0.019 Uiso 1 1 calc R . . . .
H12B H 0.823137 0.743095 0.628933 0.019 Uiso 1 1 calc R . . . .
C13 C 0.6759(5) 0.8554(3) 0.5858(3) 0.0182(8) Uani 1 1 d . . . . .
H13A H 0.564022 0.864929 0.551021 0.022 Uiso 1 1 calc R . . . .
H13B H 0.693312 0.879133 0.662600 0.022 Uiso 1 1 calc R . . . .
C14 C 0.7781(5) 0.9094(3) 0.5215(4) 0.0251(9) Uani 1 1 d . . . . .
H14A H 0.889667 0.896594 0.554258 0.030 Uiso 1 1 calc R . . . .
H14B H 0.756990 0.886750 0.444143 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7517(6) 1.0139(3) 0.5207(4) 0.0294(10) Uani 1 1 d . . . . .
H15A H 0.644866 1.027897 0.480652 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.827351 1.044616 0.483902 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.765690 1.036518 0.596964 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.4763(13) . ?
Sn1 N1 2.250(3) . ?
Sn1 N2 2.132(3) . ?
N1 C1 1.361(5) . ?
N1 C11 1.361(5) . ?
N2 C2 1.390(5) . ?
N2 C6 1.368(5) . ?
C1 C2 1.439(6) . ?
C1 C8 1.408(6) . ?
C2 C3 1.408(6) . ?
C3 C4 1.510(5) . ?
C3 C5 1.400(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 C7 1.500(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 C12 1.515(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N1 Sn1 Cl1 88.29(9) . . ?
N2 Sn1 Cl1 93.63(9) . . ?
N2 Sn1 N1 74.69(12) . . ?
C1 N1 Sn1 115.2(3) . . ?
C11 N1 Sn1 122.8(3) . . ?
C11 N1 C1 122.0(3) . . ?
C2 N2 Sn1 117.5(3) . . ?
C6 N2 Sn1 134.4(3) . . ?
C6 N2 C2 108.1(3) . . ?
N1 C1 C2 115.7(3) . . ?
N1 C1 C8 119.1(4) . . ?
C8 C1 C2 125.2(4) . . ?
N2 C2 C1 116.9(3) . . ?
N2 C2 C3 108.5(4) . . ?
C3 C2 C1 134.5(4) . . ?
C2 C3 C4 128.7(4) . . ?
C5 C3 C2 106.2(3) . . ?
C5 C3 C4 125.1(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5 125.8 . . ?
C6 C5 C3 108.5(4) . . ?
C6 C5 H5 125.8 . . ?
N2 C6 C5 108.6(4) . . ?
N2 C6 C7 121.1(4) . . ?
C5 C6 C7 130.2(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8 120.4 . . ?
C9 C8 C1 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 120.0(4) . . ?
N1 C11 C12 115.7(3) . . ?
C10 C11 C12 124.3(4) . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C11 C12 C13 116.3(3) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.0(3) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.8(4) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Sn1 N1 C1 C2 -2.2(4) . . . . ?
Sn1 N1 C1 C8 177.8(3) . . . . ?
Sn1 N1 C11 C10 -176.4(3) . . . . ?
Sn1 N1 C11 C12 3.2(4) . . . . ?
Sn1 N2 C2 C1 0.1(4) . . . . ?
Sn1 N2 C2 C3 -177.5(2) . . . . ?
Sn1 N2 C6 C5 177.0(3) . . . . ?
Sn1 N2 C6 C7 -1.6(6) . . . . ?
N1 C1 C2 N2 1.5(5) . . . . ?
N1 C1 C2 C3 178.3(4) . . . . ?
N1 C1 C8 C9 -1.5(6) . . . . ?
N1 C11 C12 C13 171.4(3) . . . . ?
N2 C2 C3 C4 178.4(4) . . . . ?
N2 C2 C3 C5 -0.2(4) . . . . ?
C1 N1 C11 C10 1.9(5) . . . . ?
C1 N1 C11 C12 -178.5(3) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C3 C5 -177.2(4) . . . . ?
C1 C8 C9 C10 2.2(6) . . . . ?
C2 N2 C6 C5 -0.4(4) . . . . ?
C2 N2 C6 C7 -179.0(3) . . . . ?
C2 C1 C8 C9 178.6(4) . . . . ?
C2 C3 C5 C6 -0.1(4) . . . . ?
C3 C5 C6 N2 0.3(4) . . . . ?
C3 C5 C6 C7 178.7(4) . . . . ?
C4 C3 C5 C6 -178.7(4) . . . . ?
C6 N2 C2 C1 178.0(3) . . . . ?
C6 N2 C2 C3 0.4(4) . . . . ?
C8 C1 C2 N2 -178.6(4) . . . . ?
C8 C1 C2 C3 -1.8(7) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 N1 -1.2(6) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C10 C11 C12 C13 -9.1(5) . . . . ?
C11 N1 C1 C2 179.3(3) . . . . ?
C11 N1 C1 C8 -0.6(5) . . . . ?
C11 C12 C13 C14 -173.5(3) . . . . ?
C12 C13 C14 C15 -177.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_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_sp_a
_audit_block_doi                 10.5517/ccdc.csd.cc28t8r4
_database_code_depnum_ccdc_archive 'CCDC 2109666'
loop_
_audit_author_name
_audit_author_address
'Sanjukta Pahar'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Homoleptic_Sn
_chemical_formula_moiety         'C22 H22 N4 Sn'
_chemical_formula_sum            'C22 H22 N4 Sn'
_chemical_formula_weight         461.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9136(7)
_cell_length_b                   12.1859(7)
_cell_length_c                   13.5673(8)
_cell_angle_alpha                91.477(2)
_cell_angle_beta                 103.126(2)
_cell_angle_gamma                90.790(2)
_cell_volume                     1917.18(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.9276.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928.0
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.542
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7299
_reflns_number_total             8809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.9836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Sn(0.75) Sn2(0.25)
2.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C40(H40), C6(H6), C9(H9), C8(H8), C7(H7), C38(H38), C31(H31),
 C2(H2), C30(H30), C11(H11), C39(H39), C33(H33), C28(H28), C24(H24), C29(H29),
 C15(H15), C18(H18), C17(H17), C16(H16)
2.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C41(H41A,
 H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.08450(3) 0.11602(3) 0.11759(2) 0.02333(10) Uani 1 1 d . . . . .
Sn Sn 0.37669(18) 0.4484(3) 0.3936(3) 0.0226(3) Uani 0.75 1 d . . P A 1
N3 N 0.2127(3) 0.1269(3) 0.2624(3) 0.0279(9) Uani 1 1 d . . . . .
N5 N 0.2471(3) 0.4325(3) 0.2467(3) 0.0288(9) Uani 1 1 d . . . . .
C37 C 0.3588(4) 0.8151(4) 0.3366(3) 0.0225(9) Uani 1 1 d . . . . .
H37 H 0.308174 0.870391 0.349590 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0642(3) -0.1381(3) 0.1705(3) 0.0180(9) Uani 1 1 d . . . . .
N2 N 0.1221(3) -0.0732(3) 0.1176(3) 0.0188(7) Uani 1 1 d . . . . .
C40 C 0.4997(4) 0.6551(4) 0.2984(4) 0.0283(11) Uani 1 1 d . . . . .
H40 H 0.549285 0.599188 0.284660 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2659(4) 0.6750(4) 0.4268(3) 0.0222(9) Uani 1 1 d . . . . .
C26 C 0.2839(4) 0.4184(4) 0.1560(4) 0.0318(11) Uani 1 1 d . . . . .
C6 C 0.0901(4) -0.2498(4) 0.1805(3) 0.0208(9) Uani 1 1 d . . . . .
H6 H 0.052420 -0.293863 0.220384 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1985(4) -0.1204(4) 0.0703(3) 0.0250(10) Uani 1 1 d . . . . .
H9 H 0.236784 -0.075625 0.031309 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3464(3) 0.7071(4) 0.3685(3) 0.0180(9) Uani 1 1 d . . . . .
C23 C 0.1300(4) 0.4314(4) 0.2212(4) 0.0308(11) Uani 1 1 d . . . . .
C4 C -0.0247(4) -0.0850(4) 0.2098(3) 0.0209(9) Uani 1 1 d . . . . .
C10 C 0.2072(4) 0.1342(4) 0.3607(4) 0.0300(11) Uani 1 1 d . . . . .
C8 C 0.2228(4) -0.2294(4) 0.0761(4) 0.0273(10) Uani 1 1 d . . . . .
H8 H 0.276378 -0.259676 0.041098 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4055(5) 0.4089(4) 0.1611(4) 0.0395(13) Uani 1 1 d . . . . .
N7 N 0.2642(3) 0.5664(3) 0.4529(3) 0.0251(8) Uani 1 1 d . . . . .
C7 C 0.1685(4) -0.2959(4) 0.1337(4) 0.0256(10) Uani 1 1 d . . . . .
H7 H 0.185643 -0.371627 0.140375 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3312(4) 0.1255(4) 0.2603(3) 0.0233(10) Uani 1 1 d . . . . .
N8 N 0.4153(3) 0.6266(3) 0.3459(3) 0.0222(8) Uani 1 1 d . . . . .
N1 N -0.0436(3) 0.0235(3) 0.1885(3) 0.0216(8) Uani 1 1 d . . . . .
C38 C 0.4436(4) 0.8405(4) 0.2870(3) 0.0250(10) Uani 1 1 d . . . . .
H38 H 0.451776 0.912967 0.265020 0.030 Uiso 1 1 calc R U . . .
C3 C -0.1060(4) -0.1251(4) 0.2623(3) 0.0224(9) Uani 1 1 d . . . . .
C31 C 0.5886(4) 0.3940(4) 0.2657(5) 0.0405(14) Uani 1 1 d . . . . .
H31 H 0.634716 0.388265 0.332311 0.049 Uiso 1 1 calc R U . . .
C2 C -0.1755(4) -0.0349(4) 0.2713(3) 0.0265(10) Uani 1 1 d . . . . .
H2 H -0.238743 -0.034505 0.303166 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6412(5) 0.3890(5) 0.1874(5) 0.0515(17) Uani 1 1 d . . . . .
H30 H 0.722570 0.383690 0.198624 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3188(4) 0.1359(4) 0.4227(4) 0.0263(10) Uani 1 1 d . . . . .
H11 H 0.338104 0.140549 0.494647 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5178(4) 0.7582(4) 0.2693(4) 0.0278(10) Uani 1 1 d . . . . .
H39 H 0.579295 0.774053 0.237686 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3956(4) 0.1297(4) 0.3604(4) 0.0281(11) Uani 1 1 d . . . . .
C25 C 0.1870(4) 0.4105(4) 0.0749(4) 0.0355(12) Uani 1 1 d . . . . .
C32 C 0.1915(4) 0.5572(4) 0.5166(4) 0.0307(11) Uani 1 1 d . . . . .
C33 C 0.1465(4) 0.6583(4) 0.5309(4) 0.0295(11) Uani 1 1 d . . . . .
H33 H 0.093142 0.673459 0.571646 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1820(5) 0.3970(6) -0.0366(4) 0.0553(18) Uani 1 1 d . . . . .
H42A H 0.221527 0.459505 -0.058902 0.083 Uiso 1 1 calc R U . . .
H42B H 0.101286 0.393803 -0.074164 0.083 Uiso 1 1 calc R U . . .
H42C H 0.219799 0.328892 -0.049435 0.083 Uiso 1 1 calc R U . . .
N6 N 0.4735(3) 0.4066(3) 0.2544(4) 0.0362(11) Uani 1 1 d . . . . .
N4 N 0.2764(4) 0.1206(4) 0.0837(3) 0.0346(10) Uani 1 1 d . . . . .
C19 C -0.1807(4) 0.1674(4) 0.2155(4) 0.0353(12) Uani 1 1 d . . . . .
H19A H -0.118751 0.218158 0.208190 0.053 Uiso 1 1 calc R U . . .
H19B H -0.208028 0.188533 0.276067 0.053 Uiso 1 1 calc R U . . .
H19C H -0.244504 0.170347 0.155703 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1930(4) 0.7350(4) 0.4750(3) 0.0232(10) Uani 1 1 d . . . . .
C14 C 0.3626(4) 0.1236(4) 0.1661(4) 0.0323(11) Uani 1 1 d . . . . .
C1 C -0.1360(4) 0.0533(4) 0.2256(3) 0.0253(10) Uani 1 1 d . . . . .
C28 C 0.4539(5) 0.3995(6) 0.0765(5) 0.0588(19) Uani 1 1 d . . . . .
H28 H 0.405837 0.398329 0.010178 0.071 Uiso 1 1 calc R U . . .
C24 C 0.0913(4) 0.4186(4) 0.1166(4) 0.0302(11) Uani 1 1 d . . . . .
H24 H 0.013062 0.415975 0.080233 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5728(5) 0.3920(6) 0.0900(6) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.606778 0.388843 0.033158 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4768(4) 0.1263(5) 0.1541(4) 0.0414(14) Uani 1 1 d . . . . .
H15 H 0.539035 0.129949 0.212078 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1713(4) 0.4507(5) 0.5622(4) 0.0389(13) Uani 1 1 d . . . . .
H43A H 0.215990 0.393380 0.537704 0.058 Uiso 1 1 calc R U . . .
H43B H 0.089080 0.430741 0.542631 0.058 Uiso 1 1 calc R U . . .
H43C H 0.195461 0.458016 0.636082 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1665(4) 0.8557(4) 0.4714(4) 0.0287(11) Uani 1 1 d . . . . .
H44A H 0.238350 0.898862 0.492697 0.043 Uiso 1 1 calc R U . . .
H44B H 0.115557 0.872708 0.516947 0.043 Uiso 1 1 calc R U . . .
H44C H 0.128252 0.874092 0.402061 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0978(4) 0.1385(5) 0.3940(4) 0.0385(13) Uani 1 1 d . . . . .
H21A H 0.050981 0.197907 0.359944 0.058 Uiso 1 1 calc R U . . .
H21B H 0.113967 0.151892 0.467436 0.058 Uiso 1 1 calc R U . . .
H21C H 0.055649 0.068386 0.376701 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5250(4) 0.1280(5) 0.3985(4) 0.0381(13) Uani 1 1 d . . . . .
H22A H 0.556099 0.066731 0.365490 0.057 Uiso 1 1 calc R U . . .
H22B H 0.543928 0.118902 0.471933 0.057 Uiso 1 1 calc R U . . .
H22C H 0.558997 0.197244 0.382751 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2989(5) 0.1203(5) -0.0101(4) 0.0413(14) Uani 1 1 d . . . . .
H18 H 0.235662 0.119888 -0.067189 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4067(6) 0.1205(6) -0.0262(5) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.419632 0.118712 -0.092797 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4986(6) 0.1235(7) 0.0591(5) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.575857 0.123704 0.051243 0.083 Uiso 1 1 calc R U . . .
C20 C -0.1198(4) -0.2368(4) 0.3010(4) 0.0285(11) Uani 1 1 d . . . . .
H20A H -0.136292 -0.290368 0.244171 0.043 Uiso 1 1 calc R U . . .
H20B H -0.183621 -0.237209 0.335558 0.043 Uiso 1 1 calc R U . . .
H20C H -0.048462 -0.256309 0.348669 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0573(5) 0.4460(5) 0.2951(4) 0.0439(14) Uani 1 1 d . . . . .
H41A H 0.079533 0.393345 0.349198 0.066 Uiso 1 1 calc R U . . .
H41B H -0.023826 0.433288 0.261053 0.066 Uiso 1 1 calc R U . . .
H41C H 0.067856 0.520863 0.324167 0.066 Uiso 1 1 calc R U . . .
Sn2 Sn 0.3779(7) 0.4465(9) 0.3826(8) 0.046(2) Uani 0.25 1 d . . 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 N3 2.198(4) . ?
Sn1 N2 2.355(4) . ?
Sn1 N1 2.280(4) . ?
Sn1 N4 2.432(4) . ?
Sn N5 2.228(5) . ?
Sn N7 2.235(5) . ?
Sn N8 2.350(5) . ?
Sn N6 2.472(6) . ?
N3 C10 1.351(6) . ?
N3 C13 1.419(6) . ?
N5 C26 1.404(7) . ?
N5 C23 1.359(6) . ?
N5 Sn2 2.128(11) . ?
C37 H37 0.9500 . ?
C37 C36 1.412(6) . ?
C37 C38 1.371(6) . ?
C5 N2 1.363(5) . ?
C5 C6 1.402(6) . ?
C5 C4 1.443(6) . ?
N2 C9 1.353(6) . ?
C40 H40 0.9500 . ?
C40 N8 1.358(6) . ?
C40 C39 1.355(7) . ?
C35 C36 1.431(6) . ?
C35 N7 1.380(6) . ?
C35 C34 1.402(6) . ?
C26 C27 1.441(7) . ?
C26 C25 1.402(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.365(7) . ?
C36 N8 1.360(6) . ?
C23 C24 1.392(7) . ?
C23 C41 1.475(8) . ?
C4 N1 1.372(6) . ?
C4 C3 1.416(6) . ?
C10 C11 1.402(6) . ?
C10 C21 1.474(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.391(7) . ?
C27 N6 1.341(7) . ?
C27 C28 1.400(9) . ?
N7 C32 1.361(6) . ?
N7 Sn2 2.333(11) . ?
C7 H7 0.9500 . ?
C13 C12 1.398(6) . ?
C13 C14 1.410(7) . ?
N8 Sn2 2.321(11) . ?
N1 C1 1.360(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(7) . ?
C3 C2 1.405(6) . ?
C3 C20 1.492(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.352(9) . ?
C31 N6 1.355(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C39 H39 0.9500 . ?
C12 C22 1.512(6) . ?
C25 C42 1.506(8) . ?
C25 C24 1.387(7) . ?
C32 C33 1.376(7) . ?
C32 C43 1.492(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N6 Sn2 2.331(11) . ?
N4 C14 1.335(6) . ?
N4 C18 1.358(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C1 1.494(7) . ?
C34 C44 1.509(7) . ?
C14 C15 1.407(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(8) . ?
C24 H24 0.9500 . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.351(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.401(9) . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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 86.21(13) . . ?
N3 Sn1 N1 91.86(14) . . ?
N3 Sn1 N4 71.14(15) . . ?
N2 Sn1 N4 80.08(13) . . ?
N1 Sn1 N2 70.05(12) . . ?
N1 Sn1 N4 146.62(14) . . ?
N5 Sn N7 90.35(17) . . ?
N5 Sn N8 86.77(17) . . ?
N5 Sn N6 69.89(17) . . ?
N7 Sn N8 70.92(16) . . ?
N7 Sn N6 145.2(2) . . ?
N8 Sn N6 79.33(16) . . ?
C10 N3 Sn1 134.7(3) . . ?
C10 N3 C13 107.1(4) . . ?
C13 N3 Sn1 118.2(3) . . ?
C26 N5 Sn 119.9(3) . . ?
C26 N5 Sn2 116.8(4) . . ?
C23 N5 Sn 133.6(4) . . ?
C23 N5 C26 106.5(4) . . ?
C23 N5 Sn2 136.6(4) . . ?
Sn2 N5 Sn 3.0(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
N2 C5 C6 119.8(4) . . ?
N2 C5 C4 115.6(4) . . ?
C6 C5 C4 124.5(4) . . ?
C5 N2 Sn1 117.2(3) . . ?
C9 N2 Sn1 124.2(3) . . ?
C9 N2 C5 118.6(4) . . ?
N8 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C39 C40 N8 124.2(4) . . ?
N7 C35 C36 117.4(4) . . ?
N7 C35 C34 109.5(4) . . ?
C34 C35 C36 132.6(4) . . ?
N5 C26 C27 118.6(4) . . ?
C25 C26 N5 109.0(4) . . ?
C25 C26 C27 132.3(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
N2 C9 H9 118.6 . . ?
N2 C9 C8 122.8(4) . . ?
C8 C9 H9 118.6 . . ?
C37 C36 C35 124.0(4) . . ?
N8 C36 C37 120.0(4) . . ?
N8 C36 C35 115.9(4) . . ?
N5 C23 C24 110.0(5) . . ?
N5 C23 C41 123.7(5) . . ?
C24 C23 C41 126.3(5) . . ?
N1 C4 C5 117.3(4) . . ?
N1 C4 C3 110.3(4) . . ?
C3 C4 C5 132.3(4) . . ?
N3 C10 C11 109.8(4) . . ?
N3 C10 C21 123.3(4) . . ?
C11 C10 C21 126.9(5) . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
N6 C27 C26 115.8(5) . . ?
N6 C27 C28 119.8(5) . . ?
C28 C27 C26 124.4(5) . . ?
Sn N7 Sn2 3.0(3) . . ?
C35 N7 Sn 118.9(3) . . ?
C35 N7 Sn2 117.0(4) . . ?
C32 N7 Sn 133.7(3) . . ?
C32 N7 C35 107.3(4) . . ?
C32 N7 Sn2 135.7(4) . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C12 C13 N3 108.0(4) . . ?
C12 C13 C14 132.8(4) . . ?
C14 C13 N3 119.2(4) . . ?
C40 N8 Sn 125.6(3) . . ?
C40 N8 C36 118.0(4) . . ?
C40 N8 Sn2 123.0(4) . . ?
C36 N8 Sn 116.4(3) . . ?
C36 N8 Sn2 118.9(4) . . ?
Sn2 N8 Sn 3.7(4) . . ?
C4 N1 Sn1 118.5(3) . . ?
C1 N1 Sn1 134.3(3) . . ?
C1 N1 C4 106.9(4) . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(4) . . ?
C39 C38 H38 120.5 . . ?
C4 C3 C20 129.8(4) . . ?
C2 C3 C4 104.6(4) . . ?
C2 C3 C20 125.5(4) . . ?
C30 C31 H31 118.2 . . ?
C30 C31 N6 123.6(6) . . ?
N6 C31 H31 118.2 . . ?
C3 C2 H2 125.9 . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 H2 125.9 . . ?
C31 C30 H30 121.0 . . ?
C31 C30 C29 118.0(6) . . ?
C29 C30 H30 121.0 . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.6(4) . . ?
C12 C11 H11 126.2 . . ?
C40 C39 C38 118.3(4) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C13 C12 C22 128.5(5) . . ?
C11 C12 C13 107.5(4) . . ?
C11 C12 C22 123.9(4) . . ?
C26 C25 C42 129.0(5) . . ?
C24 C25 C26 106.5(5) . . ?
C24 C25 C42 124.5(5) . . ?
N7 C32 C33 109.5(4) . . ?
N7 C32 C43 121.9(5) . . ?
C33 C32 C43 128.6(5) . . ?
C32 C33 H33 125.8 . . ?
C32 C33 C34 108.4(4) . . ?
C34 C33 H33 125.8 . . ?
C25 C42 H42A 109.5 . . ?
C25 C42 H42B 109.5 . . ?
C25 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 N6 Sn 115.0(3) . . ?
C27 N6 C31 119.5(5) . . ?
C27 N6 Sn2 113.6(4) . . ?
C31 N6 Sn 125.1(4) . . ?
C31 N6 Sn2 126.5(5) . . ?
Sn2 N6 Sn 1.4(3) . . ?
C14 N4 Sn1 114.7(3) . . ?
C14 N4 C18 120.4(5) . . ?
C18 N4 Sn1 124.9(4) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
C35 C34 C33 105.3(4) . . ?
C35 C34 C44 129.7(4) . . ?
C33 C34 C44 125.0(4) . . ?
N4 C14 C13 116.6(5) . . ?
N4 C14 C15 118.9(5) . . ?
C15 C14 C13 124.5(5) . . ?
N1 C1 C2 110.0(4) . . ?
N1 C1 C19 121.3(4) . . ?
C2 C1 C19 128.7(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C23 C24 H24 126.0 . . ?
C25 C24 C23 108.0(4) . . ?
C25 C24 H24 126.0 . . ?
C30 C29 C28 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.9 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C18 H18 118.4 . . ?
C17 C18 N4 123.3(5) . . ?
C17 C18 H18 118.4 . . ?
C18 C17 H17 121.3 . . ?
C18 C17 C16 117.3(6) . . ?
C16 C17 H17 121.3 . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C41 H41A 109.5 . . ?
C23 C41 H41B 109.5 . . ?
C23 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 Sn2 N7 90.3(4) . . ?
N5 Sn2 N8 89.9(4) . . ?
N5 Sn2 N6 74.4(4) . . ?
N8 Sn2 N7 69.8(3) . . ?
N8 Sn2 N6 82.9(3) . . ?
N6 Sn2 N7 148.7(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
Sn1 N3 C10 C11 178.4(3) . . . . ?
Sn1 N3 C10 C21 -1.0(8) . . . . ?
Sn1 N3 C13 C12 -178.2(3) . . . . ?
Sn1 N3 C13 C14 3.7(6) . . . . ?
Sn1 N2 C9 C8 176.4(3) . . . . ?
Sn1 N1 C1 C2 -172.9(3) . . . . ?
Sn1 N1 C1 C19 6.5(7) . . . . ?
Sn1 N4 C14 C13 -1.0(6) . . . . ?
Sn1 N4 C14 C15 179.9(4) . . . . ?
Sn1 N4 C18 C17 -178.5(5) . . . . ?
Sn N5 C26 C27 3.1(6) . . . . ?
Sn N5 C26 C25 179.9(3) . . . . ?
Sn N5 C23 C24 -179.7(3) . . . . ?
Sn N5 C23 C41 2.3(8) . . . . ?
Sn N7 C32 C33 177.5(3) . . . . ?
Sn N7 C32 C43 -1.1(7) . . . . ?
N3 C10 C11 C12 0.1(6) . . . . ?
N3 C13 C12 C11 -1.2(5) . . . . ?
N3 C13 C12 C22 178.7(5) . . . . ?
N3 C13 C14 N4 -1.6(7) . . . . ?
N3 C13 C14 C15 177.4(5) . . . . ?
N5 C26 C27 N6 4.7(7) . . . . ?
N5 C26 C27 C28 -177.0(5) . . . . ?
N5 C26 C25 C42 178.8(5) . . . . ?
N5 C26 C25 C24 -0.6(6) . . . . ?
N5 C23 C24 C25 0.5(6) . . . . ?
C37 C36 N8 Sn -175.8(3) . . . . ?
C37 C36 N8 C40 4.2(6) . . . . ?
C37 C36 N8 Sn2 -172.8(4) . . . . ?
C37 C38 C39 C40 2.7(7) . . . . ?
C5 N2 C9 C8 -2.3(6) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C5 C4 N1 Sn1 -10.1(5) . . . . ?
C5 C4 N1 C1 175.2(4) . . . . ?
C5 C4 C3 C2 -174.6(4) . . . . ?
C5 C4 C3 C20 5.1(8) . . . . ?
N2 C5 C6 C7 -3.3(6) . . . . ?
N2 C5 C4 N1 1.4(5) . . . . ?
N2 C5 C4 C3 175.9(4) . . . . ?
N2 C9 C8 C7 -0.7(7) . . . . ?
C35 C36 N8 Sn 5.6(5) . . . . ?
C35 C36 N8 C40 -174.4(4) . . . . ?
C35 C36 N8 Sn2 8.7(6) . . . . ?
C35 N7 C32 C33 0.3(5) . . . . ?
C35 N7 C32 C43 -178.3(4) . . . . ?
C26 N5 C23 C24 -0.9(5) . . . . ?
C26 N5 C23 C41 -178.9(5) . . . . ?
C26 C27 N6 Sn -9.3(6) . . . . ?
C26 C27 N6 C31 177.7(4) . . . . ?
C26 C27 N6 Sn2 -9.2(6) . . . . ?
C26 C27 C28 C29 179.4(6) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C6 C5 N2 Sn1 -174.6(3) . . . . ?
C6 C5 N2 C9 4.2(6) . . . . ?
C6 C5 C4 N1 -176.3(4) . . . . ?
C6 C5 C4 C3 -1.7(7) . . . . ?
C9 C8 C7 C6 1.7(7) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C36 C35 N7 Sn -4.2(5) . . . . ?
C36 C35 N7 C32 173.5(4) . . . . ?
C36 C35 N7 Sn2 -6.8(6) . . . . ?
C36 C35 C34 C33 -172.4(4) . . . . ?
C36 C35 C34 C44 7.4(8) . . . . ?
C23 N5 C26 C27 -175.9(4) . . . . ?
C23 N5 C26 C25 0.9(5) . . . . ?
C4 C5 N2 Sn1 7.6(4) . . . . ?
C4 C5 N2 C9 -173.6(4) . . . . ?
C4 C5 C6 C7 174.3(4) . . . . ?
C4 N1 C1 C2 0.6(5) . . . . ?
C4 N1 C1 C19 179.9(4) . . . . ?
C4 C3 C2 C1 0.1(5) . . . . ?
C10 N3 C13 C12 1.3(5) . . . . ?
C10 N3 C13 C14 -176.9(4) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C10 C11 C12 C22 -179.3(5) . . . . ?
C27 C26 C25 C42 -5.0(10) . . . . ?
C27 C26 C25 C24 175.6(5) . . . . ?
C27 C28 C29 C30 2.8(11) . . . . ?
N7 C35 C36 C37 -179.6(4) . . . . ?
N7 C35 C36 N8 -1.1(6) . . . . ?
N7 C35 C34 C33 -0.3(5) . . . . ?
N7 C35 C34 C44 179.5(4) . . . . ?
N7 C32 C33 C34 -0.5(5) . . . . ?
C13 N3 C10 C11 -0.9(5) . . . . ?
C13 N3 C10 C21 179.7(5) . . . . ?
C13 C14 C15 C16 179.7(6) . . . . ?
N8 C40 C39 C38 -1.5(7) . . . . ?
N1 C4 C3 C2 0.2(5) . . . . ?
N1 C4 C3 C20 180.0(4) . . . . ?
C38 C37 C36 C35 175.4(4) . . . . ?
C38 C37 C36 N8 -3.0(6) . . . . ?
C3 C4 N1 Sn1 174.2(3) . . . . ?
C3 C4 N1 C1 -0.5(5) . . . . ?
C3 C2 C1 N1 -0.4(5) . . . . ?
C3 C2 C1 C19 -179.8(4) . . . . ?
C31 C30 C29 C28 -0.1(10) . . . . ?
C30 C31 N6 Sn -168.8(4) . . . . ?
C30 C31 N6 C27 3.5(8) . . . . ?
C30 C31 N6 Sn2 -168.5(5) . . . . ?
C39 C40 N8 Sn 178.0(4) . . . . ?
C39 C40 N8 C36 -2.0(7) . . . . ?
C39 C40 N8 Sn2 174.8(5) . . . . ?
C12 C13 C14 N4 -179.2(5) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C25 C26 C27 N6 -171.3(5) . . . . ?
C25 C26 C27 C28 7.0(10) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C32 C33 C34 C44 -179.3(4) . . . . ?
C42 C25 C24 C23 -179.3(5) . . . . ?
N6 C27 C28 C29 -2.4(10) . . . . ?
N6 C31 C30 C29 -3.1(9) . . . . ?
N4 C14 C15 C16 -1.3(9) . . . . ?
N4 C18 C17 C16 -1.4(11) . . . . ?
C34 C35 C36 C37 -8.0(7) . . . . ?
C34 C35 C36 N8 170.5(4) . . . . ?
C34 C35 N7 Sn -177.7(3) . . . . ?
C34 C35 N7 C32 0.0(5) . . . . ?
C34 C35 N7 Sn2 179.8(4) . . . . ?
C14 C13 C12 C11 176.7(5) . . . . ?
C14 C13 C12 C22 -3.4(9) . . . . ?
C14 N4 C18 C17 1.5(9) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C28 C27 N6 Sn 172.4(5) . . . . ?
C28 C27 N6 C31 -0.7(8) . . . . ?
C28 C27 N6 Sn2 172.4(5) . . . . ?
C43 C32 C33 C34 178.0(5) . . . . ?
C21 C10 C11 C12 179.6(5) . . . . ?
C18 N4 C14 C13 179.0(5) . . . . ?
C18 N4 C14 C15 -0.1(8) . . . . ?
C18 C17 C16 C15 -0.1(12) . . . . ?
C20 C3 C2 C1 -179.6(4) . . . . ?
C41 C23 C24 C25 178.4(5) . . . . ?
Sn2 N5 C26 C27 3.0(7) . . . . ?
Sn2 N5 C26 C25 179.9(5) . . . . ?
Sn2 N5 C23 C24 -179.5(5) . . . . ?
Sn2 N5 C23 C41 2.6(9) . . . . ?
Sn2 N7 C32 C33 -179.4(5) . . . . ?
Sn2 N7 C32 C43 2.0(8) . . . . ?

_olex2_submission_original_sample_id 'Homoleptic_sp_a '
_olex2_submission_special_instructions 'No special instructions were received'
_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_mo_sp_09102020_0m
_audit_block_doi                 10.5517/ccdc.csd.cc28t8s5
_database_code_depnum_ccdc_archive 'CCDC 2109667'
loop_
_audit_author_name
_audit_author_address
'Sanjukta Pahar'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        Pypyr_Ge-SiTMS
_chemical_formula_moiety         'C20 H38 Ge N2 Si4'
_chemical_formula_sum            'C20 H38 Ge N2 Si4'
_chemical_formula_weight         491.49
_chemical_melting_point          ?
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'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7746(3)
_cell_length_b                   9.7135(4)
_cell_length_c                   17.1214(7)
_cell_angle_alpha                77.6820(10)
_cell_angle_beta                 83.9090(10)
_cell_angle_gamma                69.3980(10)
_cell_volume                     1333.75(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.6972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26560
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7294
_reflns_number_total             8173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+0.5367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C5(H5), C4(H4), C2(H2)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C21(H21A,
 H21B,H21C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.49817(2) 0.32565(2) 0.68219(2) 0.01565(5) Uani 1 1 d . . . . .
Si1 Si 0.71935(4) 0.20132(4) 0.77988(2) 0.01146(7) Uani 1 1 d . . . . .
Si4 Si 0.97118(4) 0.23731(4) 0.74827(2) 0.01395(7) Uani 1 1 d . . . . .
Si3 Si 0.75828(4) -0.05597(4) 0.80228(2) 0.01610(8) Uani 1 1 d . . . . .
Si2 Si 0.62019(4) 0.28607(4) 0.90019(2) 0.01547(8) Uani 1 1 d . . . . .
N2 N 0.50674(13) 0.53063(12) 0.65997(6) 0.0162(2) Uani 1 1 d . . . . .
N1 N 0.65256(13) 0.31616(12) 0.58412(6) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.60292(14) 0.56416(14) 0.59396(7) 0.0153(2) Uani 1 1 d . . . . .
C10 C 0.43034(15) 0.65861(15) 0.68933(8) 0.0186(2) Uani 1 1 d . . . . .
C3 C 0.81520(18) 0.19491(17) 0.48133(8) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.858531 0.108385 0.457684 0.028 Uiso 1 1 calc R U . . .
C9 C 0.48097(16) 0.77232(15) 0.64363(8) 0.0200(2) Uani 1 1 d . . . . .
H9 H 0.447574 0.872346 0.652181 0.024 Uiso 1 1 calc R U . . .
C5 C 0.78709(16) 0.44941(16) 0.48338(7) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.811856 0.537785 0.461273 0.024 Uiso 1 1 calc R U . . .
C19 C 1.10109(18) 0.1642(2) 0.83813(9) 0.0285(3) Uani 1 1 d . . . . .
H19A H 1.048718 0.221578 0.880156 0.043 Uiso 1 1 calc R U . . .
H19B H 1.208152 0.174400 0.823421 0.043 Uiso 1 1 calc R U . . .
H19C H 1.114386 0.058351 0.857822 0.043 Uiso 1 1 calc R U . . .
C14 C 0.73345(19) 0.15746(19) 0.98946(8) 0.0278(3) Uani 1 1 d . . . . .
H14A H 0.712127 0.062673 0.998805 0.042 Uiso 1 1 calc R U . . .
H14B H 0.696863 0.204302 1.036601 0.042 Uiso 1 1 calc R U . . .
H14C H 0.850534 0.138222 0.979615 0.042 Uiso 1 1 calc R U . . .
C4 C 0.85194(17) 0.32410(17) 0.44837(8) 0.0234(3) Uani 1 1 d . . . . .
H4 H 0.921373 0.326182 0.401941 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5602(2) -0.08637(19) 0.83490(12) 0.0343(4) Uani 1 1 d . . . . .
H17A H 0.523601 -0.055564 0.886579 0.052 Uiso 1 1 calc R U . . .
H17B H 0.574881 -0.192705 0.840205 0.052 Uiso 1 1 calc R U . . .
H17C H 0.478320 -0.026748 0.795006 0.052 Uiso 1 1 calc R U . . .
C12 C 0.30757(18) 0.66597(18) 0.75717(9) 0.0262(3) Uani 1 1 d . . . . .
H12A H 0.216188 0.642160 0.742284 0.039 Uiso 1 1 calc R U . . .
H12B H 0.267673 0.767078 0.769342 0.039 Uiso 1 1 calc R U . . .
H12C H 0.358278 0.593506 0.804397 0.039 Uiso 1 1 calc R U . . .
C13 C 0.39992(17) 0.30329(19) 0.92026(9) 0.0251(3) Uani 1 1 d . . . . .
H13A H 0.336817 0.365082 0.873607 0.038 Uiso 1 1 calc R U . . .
H13B H 0.358038 0.350263 0.967049 0.038 Uiso 1 1 calc R U . . .
H13C H 0.390152 0.203496 0.930593 0.038 Uiso 1 1 calc R U . . .
C8 C 0.58978(15) 0.71474(15) 0.58267(7) 0.0177(2) Uani 1 1 d . . . . .
C20 C 0.95136(19) 0.43915(17) 0.71525(10) 0.0287(3) Uani 1 1 d . . . . .
H20A H 0.891033 0.480377 0.665735 0.043 Uiso 1 1 calc R U . . .
H20B H 1.060032 0.447805 0.705738 0.043 Uiso 1 1 calc R U . . .
H20C H 0.892647 0.494976 0.756972 0.043 Uiso 1 1 calc R U . . .
C18 C 0.83171(19) -0.13474(16) 0.70850(9) 0.0240(3) Uani 1 1 d . . . . .
H18A H 0.742265 -0.098992 0.671380 0.036 Uiso 1 1 calc R U . . .
H18B H 0.869244 -0.244382 0.721946 0.036 Uiso 1 1 calc R U . . .
H18C H 0.921875 -0.101883 0.683313 0.036 Uiso 1 1 calc R U . . .
C21 C 1.08663(18) 0.13545(19) 0.66703(9) 0.0280(3) Uani 1 1 d . . . . .
H21A H 1.105050 0.028111 0.684220 0.042 Uiso 1 1 calc R U . . .
H21B H 1.191692 0.151398 0.656078 0.042 Uiso 1 1 calc R U . . .
H21C H 1.023441 0.173651 0.618378 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9116(2) -0.17003(18) 0.88045(10) 0.0323(3) Uani 1 1 d . . . . .
H16A H 1.016050 -0.155007 0.864441 0.048 Uiso 1 1 calc R U . . .
H16B H 0.925754 -0.276288 0.885947 0.048 Uiso 1 1 calc R U . . .
H16C H 0.872927 -0.138289 0.931758 0.048 Uiso 1 1 calc R U . . .
C2 C 0.71534(17) 0.19514(16) 0.54852(8) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.689258 0.107545 0.570882 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6456(2) 0.47300(17) 0.89347(9) 0.0262(3) Uani 1 1 d . . . . .
H15A H 0.758645 0.457580 0.903882 0.039 Uiso 1 1 calc R U . . .
H15B H 0.572676 0.525712 0.933227 0.039 Uiso 1 1 calc R U . . .
H15C H 0.618553 0.532951 0.839798 0.039 Uiso 1 1 calc R U . . .
C11 C 0.67127(18) 0.79877(17) 0.51853(9) 0.0237(3) Uani 1 1 d . . . . .
H11A H 0.789715 0.753886 0.523184 0.036 Uiso 1 1 calc R U . . .
H11B H 0.636129 0.903666 0.524494 0.036 Uiso 1 1 calc R U . . .
H11C H 0.641275 0.793700 0.465949 0.036 Uiso 1 1 calc R U . . .
C6 C 0.68409(15) 0.44464(14) 0.55206(7) 0.0156(2) Uani 1 1 d . . . . .


_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
Ge1 Si1 2.4900(4) . ?
Ge1 N2 1.9726(11) . ?
Ge1 N1 2.0392(11) . ?
Si1 Si4 2.3467(5) . ?
Si1 Si3 2.3512(5) . ?
Si1 Si2 2.3488(5) . ?
Si4 C19 1.8727(14) . ?
Si4 C20 1.8713(15) . ?
Si4 C21 1.8769(15) . ?
Si3 C17 1.8724(15) . ?
Si3 C18 1.8804(14) . ?
Si3 C16 1.8786(16) . ?
Si2 C14 1.8757(15) . ?
Si2 C13 1.8808(14) . ?
Si2 C15 1.8841(15) . ?
N2 C1 1.3891(16) . ?
N2 C10 1.3624(17) . ?
N1 C2 1.3549(17) . ?
N1 C6 1.3615(17) . ?
C1 C8 1.3983(18) . ?
C1 C6 1.4265(17) . ?
C10 C9 1.390(2) . ?
C10 C12 1.4934(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(2) . ?
C3 C2 1.370(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.4055(18) . ?
C5 H5 0.9500 . ?
C5 C4 1.3843(19) . ?
C5 C6 1.4080(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 C11 1.4984(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 Ge1 Si1 99.65(3) . . ?
N2 Ge1 N1 79.54(4) . . ?
N1 Ge1 Si1 94.65(3) . . ?
Si4 Si1 Ge1 118.696(16) . . ?
Si4 Si1 Si3 109.483(18) . . ?
Si4 Si1 Si2 107.147(18) . . ?
Si3 Si1 Ge1 106.060(16) . . ?
Si2 Si1 Ge1 107.176(15) . . ?
Si2 Si1 Si3 107.846(17) . . ?
C19 Si4 Si1 110.21(5) . . ?
C19 Si4 C21 107.37(8) . . ?
C20 Si4 Si1 113.05(5) . . ?
C20 Si4 C19 106.55(8) . . ?
C20 Si4 C21 107.70(8) . . ?
C21 Si4 Si1 111.68(5) . . ?
C17 Si3 Si1 109.63(5) . . ?
C17 Si3 C18 107.28(8) . . ?
C17 Si3 C16 108.38(9) . . ?
C18 Si3 Si1 111.49(5) . . ?
C16 Si3 Si1 112.98(6) . . ?
C16 Si3 C18 106.86(7) . . ?
C14 Si2 Si1 113.00(5) . . ?
C14 Si2 C13 106.65(7) . . ?
C14 Si2 C15 107.10(8) . . ?
C13 Si2 Si1 111.18(5) . . ?
C13 Si2 C15 110.26(7) . . ?
C15 Si2 Si1 108.57(5) . . ?
C1 N2 Ge1 115.79(8) . . ?
C10 N2 Ge1 136.23(9) . . ?
C10 N2 C1 107.72(11) . . ?
C2 N1 Ge1 124.06(9) . . ?
C2 N1 C6 120.17(11) . . ?
C6 N1 Ge1 115.68(8) . . ?
N2 C1 C8 109.52(11) . . ?
N2 C1 C6 115.44(11) . . ?
C8 C1 C6 134.97(12) . . ?
N2 C10 C9 108.66(11) . . ?
N2 C10 C12 122.14(13) . . ?
C9 C10 C12 129.13(13) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.68(13) . . ?
C10 C9 H9 125.7 . . ?
C10 C9 C8 108.68(12) . . ?
C8 C9 H9 125.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.37(13) . . ?
C6 C5 H5 120.3 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.89(13) . . ?
C5 C4 H4 120.1 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C8 C9 105.40(12) . . ?
C1 C8 C11 127.69(12) . . ?
C9 C8 C11 126.91(13) . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C2 C3 122.18(13) . . ?
N1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C6 C1 113.54(11) . . ?
N1 C6 C5 119.68(12) . . ?
C5 C6 C1 126.78(12) . . ?

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
Ge1 N2 C1 C8 176.46(8) . . . . ?
Ge1 N2 C1 C6 -0.87(14) . . . . ?
Ge1 N2 C10 C9 -175.23(10) . . . . ?
Ge1 N2 C10 C12 1.9(2) . . . . ?
Ge1 N1 C2 C3 178.15(10) . . . . ?
Ge1 N1 C6 C1 0.43(13) . . . . ?
Ge1 N1 C6 C5 -178.88(9) . . . . ?
N2 C1 C8 C9 -0.56(14) . . . . ?
N2 C1 C8 C11 -179.51(12) . . . . ?
N2 C1 C6 N1 0.27(15) . . . . ?
N2 C1 C6 C5 179.52(12) . . . . ?
N2 C10 C9 C8 1.29(15) . . . . ?
C1 N2 C10 C9 -1.62(14) . . . . ?
C1 N2 C10 C12 175.54(12) . . . . ?
C10 N2 C1 C8 1.37(14) . . . . ?
C10 N2 C1 C6 -175.96(11) . . . . ?
C10 C9 C8 C1 -0.43(15) . . . . ?
C10 C9 C8 C11 178.52(13) . . . . ?
C4 C3 C2 N1 -0.6(2) . . . . ?
C4 C5 C6 N1 1.46(19) . . . . ?
C4 C5 C6 C1 -177.75(12) . . . . ?
C12 C10 C9 C8 -175.61(13) . . . . ?
C8 C1 C6 N1 -176.17(13) . . . . ?
C8 C1 C6 C5 3.1(2) . . . . ?
C2 N1 C6 C1 176.99(11) . . . . ?
C2 N1 C6 C5 -2.32(18) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C6 N1 C2 C3 1.89(19) . . . . ?
C6 C1 C8 C9 176.02(13) . . . . ?
C6 C1 C8 C11 -2.9(2) . . . . ?
C6 C5 C4 C3 -0.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_pypyrge-npfpy_a
_database_code_depnum_ccdc_archive 'CCDC 2109460'
loop_
_audit_author_name
_audit_author_address
'Sanjukta Pahar'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Pypyr_Ge-NPFPy
_chemical_formula_moiety         'C16 H11 F4 Ge N3'
_chemical_formula_sum            'C16 H11 F4 Ge N3'
_chemical_formula_weight         393.87
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

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

_cell_length_a                   7.8354(7)
_cell_length_b                   11.7342(10)
_cell_length_c                   16.9181(16)
_cell_angle_alpha                83.968(3)
_cell_angle_beta                 84.442(3)
_cell_angle_gamma                75.253(2)
_cell_volume                     1491.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.544
_cell_measurement_theta_min      0.494
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7369
_reflns_number_total             9196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+1.4905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C8(H8), C2(H2), C20(H20), C4(H4), C17(H17), C18(H18), C1(H1),
 C3(H3), C19(H19)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C10(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.64913(3) 0.78931(2) 0.23786(2) 0.01735(5) Uani 1 1 d . . . . .
Ge2 Ge 0.28780(3) 0.28713(2) 0.26366(2) 0.01701(5) Uani 1 1 d . . . . .
F7 F 0.04071(16) 0.39381(11) 0.10756(7) 0.0246(3) Uani 1 1 d . . . . .
F5 F -0.03660(17) 0.34789(11) 0.38914(7) 0.0263(3) Uani 1 1 d . . . . .
F1 F 0.77730(17) 0.96628(10) 0.10071(7) 0.0229(3) Uani 1 1 d . . . . .
F3 F 0.63719(18) 0.96557(11) 0.37952(8) 0.0273(3) Uani 1 1 d . . . . .
F2 F 0.84275(18) 1.17917(11) 0.10551(8) 0.0268(3) Uani 1 1 d . . . . .
F8 F -0.30282(17) 0.50319(12) 0.10808(8) 0.0314(3) Uani 1 1 d . . . . .
F6 F -0.37735(17) 0.45897(12) 0.37658(9) 0.0319(3) Uani 1 1 d . . . . .
F4 F 0.70967(19) 1.17681(11) 0.37111(8) 0.0294(3) Uani 1 1 d . . . . .
N5 N 0.3209(2) 0.19310(14) 0.17241(10) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.8929(2) 0.71979(14) 0.18278(10) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.7806(2) 0.71836(14) 0.33072(10) 0.0178(3) Uani 1 1 d . . . . .
N4 N 0.2305(2) 0.13552(14) 0.31771(10) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.7755(2) 1.17766(15) 0.23822(11) 0.0206(3) Uani 1 1 d . . . . .
N6 N -0.3396(2) 0.48203(15) 0.24220(12) 0.0245(4) Uani 1 1 d . . . . .
C24 C 0.3587(3) 0.11104(17) 0.05700(12) 0.0186(4) Uani 1 1 d . . . . .
H24 H 0.388667 0.099152 0.002202 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7581(2) 1.01334(17) 0.17166(12) 0.0170(4) Uani 1 1 d . . . . .
C28 C 0.0231(2) 0.36407(16) 0.24934(12) 0.0168(4) Uani 1 1 d . . . . .
C22 C 0.2666(2) 0.08815(16) 0.18548(11) 0.0152(3) Uani 1 1 d . . . . .
C23 C 0.2877(2) 0.03529(16) 0.11340(12) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.2203(2) 0.05507(17) 0.26662(12) 0.0170(4) Uani 1 1 d . . . . .
C25 C 0.3775(3) 0.20617(17) 0.09491(12) 0.0184(4) Uani 1 1 d . . . . .
C15 C 0.6899(3) 1.01205(17) 0.30782(12) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.8966(3) 0.64506(17) 0.44597(12) 0.0212(4) Uani 1 1 d . . . . .
H8 H 0.905902 0.622298 0.501258 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7080(2) 0.95133(16) 0.24018(12) 0.0164(4) Uani 1 1 d . . . . .
C16 C 0.7247(3) 1.12202(18) 0.30394(12) 0.0197(4) Uani 1 1 d . . . . .
C5 C 1.0230(3) 0.67246(16) 0.23342(12) 0.0179(4) Uani 1 1 d . . . . .
C27 C 0.4428(3) 0.31152(19) 0.06048(13) 0.0251(4) Uani 1 1 d . . . . .
H27A H 0.343157 0.374226 0.041466 0.038 Uiso 1 1 calc R U . . .
H27B H 0.530451 0.289065 0.015864 0.038 Uiso 1 1 calc R U . . .
H27C H 0.497401 0.340234 0.101570 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7912(3) 1.12272(17) 0.17324(12) 0.0195(4) Uani 1 1 d . . . . .
C29 C -0.0933(3) 0.38539(17) 0.31583(12) 0.0195(4) Uani 1 1 d . . . . .
C9 C 0.7413(3) 0.69980(17) 0.41000(12) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.9621(2) 0.67482(16) 0.31514(12) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.5576(3) 0.7348(2) 0.44812(14) 0.0265(4) Uani 1 1 d . . . . .
H11A H 0.541535 0.808938 0.472987 0.040 Uiso 1 1 calc R U . . .
H11B H 0.538331 0.672597 0.488842 0.040 Uiso 1 1 calc R U . . .
H11C H 0.472313 0.745846 0.407545 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0928(3) 0.66435(18) 0.07012(13) 0.0255(4) Uani 1 1 d . . . . .
H2 H 1.114251 0.660585 0.014100 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1750(3) -0.05047(18) 0.29735(13) 0.0210(4) Uani 1 1 d . . . . .
H20 H 0.162120 -0.105631 0.262470 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2464(3) -0.07809(18) 0.09836(13) 0.0211(4) Uani 1 1 d . . . . .
H26A H 0.327456 -0.144680 0.125985 0.032 Uiso 1 1 calc R U . . .
H26B H 0.260471 -0.087103 0.040991 0.032 Uiso 1 1 calc R U . . .
H26C H 0.124238 -0.076626 0.118283 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1957(3) 0.62317(17) 0.20191(13) 0.0201(4) Uani 1 1 d . . . . .
H4 H 1.288488 0.592555 0.236375 0.024 Uiso 1 1 calc R U . . .
C7 C 1.0376(3) 0.62892(17) 0.38696(12) 0.0194(4) Uani 1 1 d . . . . .
C31 C -0.0543(3) 0.40678(17) 0.17857(13) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.2105(3) 0.11052(19) 0.39722(12) 0.0227(4) Uani 1 1 d . . . . .
H17 H 0.223283 0.166268 0.431677 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1725(3) 0.0073(2) 0.42969(13) 0.0270(5) Uani 1 1 d . . . . .
H18 H 0.161854 -0.009503 0.485856 0.032 Uiso 1 1 calc R U . . .
C1 C 0.9274(3) 0.71374(18) 0.10320(12) 0.0230(4) Uani 1 1 d . . . . .
H1 H 0.833830 0.744753 0.069206 0.028 Uiso 1 1 calc R U . . .
C32 C -0.2314(3) 0.46339(17) 0.17807(14) 0.0225(4) Uani 1 1 d . . . . .
C10 C 1.2281(3) 0.57034(19) 0.39873(14) 0.0259(4) Uani 1 1 d . . . . .
H10A H 1.258490 0.491773 0.378651 0.039 Uiso 1 1 calc R U . . .
H10B H 1.247443 0.562508 0.455625 0.039 Uiso 1 1 calc R U . . .
H10C H 1.303069 0.618448 0.369599 0.039 Uiso 1 1 calc R U . . .
C30 C -0.2694(3) 0.44251(18) 0.31003(14) 0.0228(4) Uani 1 1 d . . . . .
C3 C 1.2292(3) 0.61964(18) 0.12077(14) 0.0252(4) Uani 1 1 d . . . . .
H3 H 1.345696 0.586641 0.099094 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1496(3) -0.07272(19) 0.37878(14) 0.0258(5) Uani 1 1 d . . . . .
H19 H 0.116400 -0.142771 0.400198 0.031 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
Ge1 N1 2.0506(17) . ?
Ge1 N2 1.9557(17) . ?
Ge1 C12 2.0722(19) . ?
Ge2 N5 1.9500(16) . ?
Ge2 N4 2.0463(17) . ?
Ge2 C28 2.0674(18) . ?
F7 C31 1.352(2) . ?
F5 C29 1.350(2) . ?
F1 C13 1.353(2) . ?
F3 C15 1.348(2) . ?
F2 C14 1.342(2) . ?
F8 C32 1.346(2) . ?
F6 C30 1.341(3) . ?
F4 C16 1.344(2) . ?
N5 C22 1.392(2) . ?
N5 C25 1.349(3) . ?
N1 C5 1.364(3) . ?
N1 C1 1.353(3) . ?
N2 C9 1.354(3) . ?
N2 C6 1.392(2) . ?
N4 C21 1.367(3) . ?
N4 C17 1.349(3) . ?
N3 C16 1.310(3) . ?
N3 C14 1.312(3) . ?
N6 C32 1.312(3) . ?
N6 C30 1.310(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.407(3) . ?
C24 C25 1.390(3) . ?
C13 C12 1.381(3) . ?
C13 C14 1.376(3) . ?
C28 C29 1.380(3) . ?
C28 C31 1.383(3) . ?
C22 C23 1.402(3) . ?
C22 C21 1.425(3) . ?
C23 C26 1.499(3) . ?
C21 C20 1.408(3) . ?
C25 C27 1.497(3) . ?
C15 C12 1.388(3) . ?
C15 C16 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C7 1.404(3) . ?
C5 C6 1.419(3) . ?
C5 C4 1.406(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.380(3) . ?
C9 C11 1.494(3) . ?
C6 C7 1.398(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C1 1.369(3) . ?
C2 C3 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.375(3) . ?
C7 C10 1.499(3) . ?
C31 C32 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C1 H1 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?

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 Ge1 C12 91.37(7) . . ?
N2 Ge1 N1 79.81(7) . . ?
N2 Ge1 C12 93.68(7) . . ?
N5 Ge2 N4 79.66(7) . . ?
N5 Ge2 C28 94.73(7) . . ?
N4 Ge2 C28 91.38(7) . . ?
C22 N5 Ge2 115.97(13) . . ?
C25 N5 Ge2 135.74(14) . . ?
C25 N5 C22 108.19(16) . . ?
C5 N1 Ge1 114.65(13) . . ?
C1 N1 Ge1 124.88(14) . . ?
C1 N1 C5 120.40(18) . . ?
C9 N2 Ge1 136.24(14) . . ?
C9 N2 C6 108.31(16) . . ?
C6 N2 Ge1 115.45(13) . . ?
C21 N4 Ge2 114.74(13) . . ?
C17 N4 Ge2 124.78(14) . . ?
C17 N4 C21 120.43(18) . . ?
C16 N3 C14 115.86(17) . . ?
C30 N6 C32 115.71(18) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
C25 C24 C23 108.56(17) . . ?
F1 C13 C12 120.00(17) . . ?
F1 C13 C14 118.29(17) . . ?
C14 C13 C12 121.71(18) . . ?
C29 C28 Ge2 119.35(14) . . ?
C29 C28 C31 113.35(17) . . ?
C31 C28 Ge2 127.11(15) . . ?
N5 C22 C23 109.03(16) . . ?
N5 C22 C21 115.07(17) . . ?
C23 C22 C21 135.59(18) . . ?
C24 C23 C26 126.54(18) . . ?
C22 C23 C24 105.31(17) . . ?
C22 C23 C26 128.15(18) . . ?
N4 C21 C22 113.52(17) . . ?
N4 C21 C20 119.41(18) . . ?
C20 C21 C22 127.00(18) . . ?
N5 C25 C24 108.91(17) . . ?
N5 C25 C27 121.99(18) . . ?
C24 C25 C27 129.08(19) . . ?
F3 C15 C12 121.06(17) . . ?
F3 C15 C16 117.78(18) . . ?
C16 C15 C12 121.16(19) . . ?
C9 C8 H8 125.7 . . ?
C9 C8 C7 108.59(18) . . ?
C7 C8 H8 125.7 . . ?
C13 C12 Ge1 121.98(14) . . ?
C13 C12 C15 113.31(17) . . ?
C15 C12 Ge1 124.57(15) . . ?
F4 C16 C15 119.37(18) . . ?
N3 C16 F4 116.50(18) . . ?
N3 C16 C15 124.11(19) . . ?
N1 C5 C6 113.64(17) . . ?
N1 C5 C4 119.37(19) . . ?
C4 C5 C6 126.93(18) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F2 C14 C13 119.86(18) . . ?
N3 C14 F2 116.32(18) . . ?
N3 C14 C13 123.82(19) . . ?
F5 C29 C28 119.97(17) . . ?
F5 C29 C30 118.09(19) . . ?
C28 C29 C30 121.92(19) . . ?
N2 C9 C8 108.62(18) . . ?
N2 C9 C11 123.05(19) . . ?
C8 C9 C11 128.3(2) . . ?
N2 C6 C5 115.72(17) . . ?
N2 C6 C7 108.75(17) . . ?
C7 C6 C5 134.91(18) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.8 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C8 C7 C10 126.78(19) . . ?
C6 C7 C8 105.74(17) . . ?
C6 C7 C10 127.44(19) . . ?
F7 C31 C28 121.22(17) . . ?
F7 C31 C32 117.74(18) . . ?
C32 C31 C28 121.0(2) . . ?
N4 C17 H17 119.0 . . ?
N4 C17 C18 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(2) . . ?
C19 C18 H18 120.6 . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
F8 C32 C31 119.5(2) . . ?
N6 C32 F8 116.04(18) . . ?
N6 C32 C31 124.4(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F6 C30 C29 119.4(2) . . ?
N6 C30 F6 117.06(18) . . ?
N6 C30 C29 123.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?

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
Ge1 N1 C5 C6 3.2(2) . . . . ?
Ge1 N1 C5 C4 -179.51(14) . . . . ?
Ge1 N1 C1 C2 -178.86(15) . . . . ?
Ge1 N2 C9 C8 -179.19(15) . . . . ?
Ge1 N2 C9 C11 0.9(3) . . . . ?
Ge1 N2 C6 C5 -8.6(2) . . . . ?
Ge1 N2 C6 C7 179.10(12) . . . . ?
Ge2 N5 C22 C23 176.00(12) . . . . ?
Ge2 N5 C22 C21 -9.4(2) . . . . ?
Ge2 N5 C25 C24 -175.36(14) . . . . ?
Ge2 N5 C25 C27 3.0(3) . . . . ?
Ge2 N4 C21 C22 5.1(2) . . . . ?
Ge2 N4 C21 C20 -177.63(14) . . . . ?
Ge2 N4 C17 C18 -179.90(15) . . . . ?
Ge2 C28 C29 F5 -5.1(2) . . . . ?
Ge2 C28 C29 C30 176.28(15) . . . . ?
Ge2 C28 C31 F7 4.9(3) . . . . ?
Ge2 C28 C31 C32 -175.57(15) . . . . ?
F7 C31 C32 F8 0.0(3) . . . . ?
F7 C31 C32 N6 179.87(18) . . . . ?
F5 C29 C30 F6 0.1(3) . . . . ?
F5 C29 C30 N6 -179.54(18) . . . . ?
F1 C13 C12 Ge1 -2.8(2) . . . . ?
F1 C13 C12 C15 -178.61(16) . . . . ?
F1 C13 C14 F2 -0.7(3) . . . . ?
F1 C13 C14 N3 179.37(18) . . . . ?
F3 C15 C12 Ge1 2.6(3) . . . . ?
F3 C15 C12 C13 178.24(17) . . . . ?
F3 C15 C16 F4 1.8(3) . . . . ?
F3 C15 C16 N3 -179.49(18) . . . . ?
N5 C22 C23 C24 0.8(2) . . . . ?
N5 C22 C23 C26 -179.80(18) . . . . ?
N5 C22 C21 N4 2.5(2) . . . . ?
N5 C22 C21 C20 -174.52(18) . . . . ?
N1 C5 C6 N2 3.3(2) . . . . ?
N1 C5 C6 C7 173.0(2) . . . . ?
N1 C5 C4 C3 -2.3(3) . . . . ?
N2 C6 C7 C8 0.5(2) . . . . ?
N2 C6 C7 C10 178.42(19) . . . . ?
N4 C21 C20 C19 -2.9(3) . . . . ?
N4 C17 C18 C19 -1.6(3) . . . . ?
C28 C29 C30 F6 178.77(18) . . . . ?
C28 C29 C30 N6 -0.9(3) . . . . ?
C28 C31 C32 F8 -179.54(17) . . . . ?
C28 C31 C32 N6 0.3(3) . . . . ?
C22 N5 C25 C24 0.6(2) . . . . ?
C22 N5 C25 C27 179.03(18) . . . . ?
C22 C21 C20 C19 174.04(19) . . . . ?
C23 C24 C25 N5 -0.2(2) . . . . ?
C23 C24 C25 C27 -178.39(19) . . . . ?
C23 C22 C21 N4 175.2(2) . . . . ?
C23 C22 C21 C20 -1.9(4) . . . . ?
C21 N4 C17 C18 -2.7(3) . . . . ?
C21 C22 C23 C24 -172.2(2) . . . . ?
C21 C22 C23 C26 7.2(4) . . . . ?
C21 C20 C19 C18 -1.4(3) . . . . ?
C25 N5 C22 C23 -0.9(2) . . . . ?
C25 N5 C22 C21 173.67(16) . . . . ?
C25 C24 C23 C22 -0.4(2) . . . . ?
C25 C24 C23 C26 -179.82(18) . . . . ?
C12 C13 C14 F2 178.78(17) . . . . ?
C12 C13 C14 N3 -1.2(3) . . . . ?
C12 C15 C16 F4 -178.45(17) . . . . ?
C12 C15 C16 N3 0.3(3) . . . . ?
C16 N3 C14 F2 179.83(17) . . . . ?
C16 N3 C14 C13 -0.2(3) . . . . ?
C16 C15 C12 Ge1 -177.20(15) . . . . ?
C16 C15 C12 C13 -1.5(3) . . . . ?
C5 N1 C1 C2 -2.2(3) . . . . ?
C5 C6 C7 C8 -169.7(2) . . . . ?
C5 C6 C7 C10 8.2(4) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C14 N3 C16 F4 179.42(17) . . . . ?
C14 N3 C16 C15 0.6(3) . . . . ?
C14 C13 C12 Ge1 177.74(14) . . . . ?
C14 C13 C12 C15 2.0(3) . . . . ?
C29 C28 C31 F7 179.84(17) . . . . ?
C29 C28 C31 C32 -0.6(3) . . . . ?
C9 N2 C6 C5 171.76(17) . . . . ?
C9 N2 C6 C7 -0.5(2) . . . . ?
C9 C8 C7 C6 -0.3(2) . . . . ?
C9 C8 C7 C10 -178.23(19) . . . . ?
C6 N2 C9 C8 0.3(2) . . . . ?
C6 N2 C9 C11 -179.55(18) . . . . ?
C6 C5 C4 C3 174.58(19) . . . . ?
C4 C5 C6 N2 -173.75(18) . . . . ?
C4 C5 C6 C7 -4.1(4) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C7 C8 C9 C11 179.9(2) . . . . ?
C31 C28 C29 F5 179.50(17) . . . . ?
C31 C28 C29 C30 0.9(3) . . . . ?
C17 N4 C21 C22 -172.36(17) . . . . ?
C17 N4 C21 C20 4.9(3) . . . . ?
C17 C18 C19 C20 3.6(3) . . . . ?
C1 N1 C5 C6 -173.77(17) . . . . ?
C1 N1 C5 C4 3.5(3) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C32 N6 C30 F6 -179.18(18) . . . . ?
C32 N6 C30 C29 0.5(3) . . . . ?
C30 N6 C32 F8 179.63(17) . . . . ?
C30 N6 C32 C31 -0.2(3) . . . . ?
C3 C2 C1 N1 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_mo_pypyrsncl_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2109664'
loop_
_audit_author_name
_audit_author_address
'Sanjukta Pahar'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Pypyr_SnCl
_chemical_formula_moiety         'C11 H11 Cl N2 Sn'
_chemical_formula_sum            'C11 H11 Cl N2 Sn'
_chemical_formula_weight         325.36
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.093(5)
_cell_length_b                   9.105(6)
_cell_length_c                   9.124(6)
_cell_angle_alpha                112.29(2)
_cell_angle_beta                 105.46(4)
_cell_angle_gamma                96.80(3)
_cell_volume                     581.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1563 before and 0.0817 after correction. The Ratio of minimum to maximum transmission is 0.7819. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2202
_reflns_number_total             2386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.48931(3) 0.38377(2) 0.71116(3) 0.01586(8) Uani 1 1 d . . . . .
Cl1 Cl 0.25002(11) 0.28284(10) 0.80046(11) 0.02546(18) Uani 1 1 d . . . . .
N1 N 0.3204(3) 0.2936(3) 0.4520(3) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.3651(3) 0.5898(3) 0.6968(3) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.2374(4) 0.4035(4) 0.4068(4) 0.0155(6) Uani 1 1 d . . . . .
C2 C 0.1455(4) 0.3304(4) 0.2319(4) 0.0177(6) Uani 1 1 d . . . . .
C3 C 0.0325(4) 0.3974(4) 0.1263(4) 0.0242(7) Uani 1 1 d . . . . .
H3A H -0.003524 0.320774 0.007171 0.036 Uiso 1 1 calc GR . . . .
H3B H 0.099945 0.503226 0.144256 0.036 Uiso 1 1 calc GR . . . .
H3C H -0.072890 0.412179 0.158274 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.1766(4) 0.1730(4) 0.1715(4) 0.0218(7) Uani 1 1 d . . . . .
H4 H 0.133992 0.094168 0.057236 0.026 Uiso 1 1 calc R . . . .
C5 C 0.2807(4) 0.1523(4) 0.3079(4) 0.0190(6) Uani 1 1 d . . . . .
C6 C 0.3414(5) 0.0030(4) 0.3099(4) 0.0256(7) Uani 1 1 d . . . . .
H6A H 0.470627 0.031308 0.359245 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.303897 -0.082737 0.194510 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.289105 -0.036804 0.377347 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.2539(4) 0.5605(4) 0.5406(4) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.1655(4) 0.6793(4) 0.5210(4) 0.0202(6) Uani 1 1 d . . . . .
H8 H 0.087964 0.659721 0.413301 0.024 Uiso 1 1 calc R . . . .
C9 C 0.1920(4) 0.8251(4) 0.6593(4) 0.0213(7) Uani 1 1 d . . . . .
H9 H 0.131505 0.905266 0.647135 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3081(5) 0.8538(4) 0.8169(4) 0.0235(7) Uani 1 1 d . . . . .
H10 H 0.328350 0.953604 0.912731 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3924(4) 0.7344(4) 0.8303(4) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.472542 0.753924 0.936902 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.4991(15) . ?
Sn1 N1 2.162(3) . ?
Sn1 N2 2.261(3) . ?
N1 C1 1.395(4) . ?
N1 C5 1.371(4) . ?
N2 C7 1.372(4) . ?
N2 C11 1.355(4) . ?
C1 C2 1.409(4) . ?
C1 C7 1.448(4) . ?
C2 C3 1.500(4) . ?
C2 C4 1.407(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 C6 1.504(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.405(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9500 . ?

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 Cl1 93.79(9) . . ?
N1 Sn1 N2 74.43(10) . . ?
N2 Sn1 Cl1 90.40(8) . . ?
C1 N1 Sn1 116.90(19) . . ?
C5 N1 Sn1 135.6(2) . . ?
C5 N1 C1 107.2(3) . . ?
C7 N2 Sn1 115.74(19) . . ?
C11 N2 Sn1 124.3(2) . . ?
C11 N2 C7 120.0(3) . . ?
N1 C1 C2 109.6(3) . . ?
N1 C1 C7 117.4(3) . . ?
C2 C1 C7 132.9(3) . . ?
C1 C2 C3 129.4(3) . . ?
C4 C2 C1 105.5(3) . . ?
C4 C2 C3 125.1(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 125.8 . . ?
C5 C4 C2 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
N1 C5 C4 109.1(3) . . ?
N1 C5 C6 122.1(3) . . ?
C4 C5 C6 128.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C1 115.1(3) . . ?
N2 C7 C8 119.7(3) . . ?
C8 C7 C1 125.2(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 122.3(3) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?

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
Sn1 N1 C1 C2 174.91(19) . . . . ?
Sn1 N1 C1 C7 -7.4(3) . . . . ?
Sn1 N1 C5 C4 -172.7(2) . . . . ?
Sn1 N1 C5 C6 9.0(5) . . . . ?
Sn1 N2 C7 C1 -2.0(3) . . . . ?
Sn1 N2 C7 C8 177.6(2) . . . . ?
Sn1 N2 C11 C10 -177.2(2) . . . . ?
N1 C1 C2 C3 177.8(3) . . . . ?
N1 C1 C2 C4 -0.6(3) . . . . ?
N1 C1 C7 N2 6.2(4) . . . . ?
N1 C1 C7 C8 -173.4(3) . . . . ?
N2 C7 C8 C9 0.2(4) . . . . ?
C1 N1 C5 C4 1.2(3) . . . . ?
C1 N1 C5 C6 -177.1(3) . . . . ?
C1 C2 C4 C5 1.4(3) . . . . ?
C1 C7 C8 C9 179.8(3) . . . . ?
C2 C1 C7 N2 -176.9(3) . . . . ?
C2 C1 C7 C8 3.5(5) . . . . ?
C2 C4 C5 N1 -1.7(4) . . . . ?
C2 C4 C5 C6 176.5(3) . . . . ?
C3 C2 C4 C5 -177.1(3) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C5 N1 C1 C7 177.3(3) . . . . ?
C7 N2 C11 C10 1.8(5) . . . . ?
C7 C1 C2 C3 0.6(6) . . . . ?
C7 C1 C2 C4 -177.8(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 N2 -0.8(5) . . . . ?
C11 N2 C7 C1 178.8(3) . . . . ?
C11 N2 C7 C8 -1.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_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_sp-auto
_audit_block_doi                 10.5517/ccdc.csd.cc28t8t6
_database_code_depnum_ccdc_archive 'CCDC 2109668'
loop_
_audit_author_name
_audit_author_address
'Sanjukta Pahar'
;National Chemical Laboratory
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Pypyr_Sn-SiTMS
_chemical_formula_moiety         'C20 H38 N2 Si4 Sn'
_chemical_formula_sum            'C20 H38 N2 Si4 Sn'
_chemical_formula_weight         537.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.930(3)
_cell_length_b                   9.723(3)
_cell_length_c                   17.277(5)
_cell_angle_alpha                78.349(14)
_cell_angle_beta                 84.063(9)
_cell_angle_gamma                68.696(11)
_cell_volume                     1368.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1233 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.8853. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6418
_reflns_number_total             6779
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+0.3226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11)
1.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.51221(2) 0.67787(2) 0.31776(2) 0.01623(4) Uani 1 1 d . . . . .
Si1 Si 0.27562(5) 0.80529(5) 0.21534(2) 0.01192(8) Uani 1 1 d . . . . .
Si2 Si 0.03188(5) 0.76435(5) 0.24887(3) 0.01429(9) Uani 1 1 d . . . . .
Si3 Si 0.37952(5) 0.71709(5) 0.09707(3) 0.01592(9) Uani 1 1 d . . . . .
Si4 Si 0.23489(5) 1.06229(5) 0.19611(3) 0.01614(9) Uani 1 1 d . . . . .
N1 N 0.49627(16) 0.45568(15) 0.34395(8) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.34382(17) 0.67729(16) 0.42407(8) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.39773(19) 0.42723(18) 0.40833(9) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.4081(2) 0.27678(18) 0.41914(10) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.5159(2) 0.21540(19) 0.35932(10) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.546770 0.117249 0.350862 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5686(2) 0.32610(19) 0.31504(10) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.6902(2) 0.3150(2) 0.24755(11) 0.0273(4) Uani 1 1 d . . . . .
H5A H 0.645128 0.393198 0.203732 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.718740 0.219154 0.231860 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.784415 0.325450 0.263915 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.3257(2) 0.1949(2) 0.48185(11) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.352925 0.200616 0.533138 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.360274 0.091668 0.476043 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.211382 0.240062 0.476404 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.31361(19) 0.54747(18) 0.45057(9) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.2756(2) 0.79538(19) 0.46231(10) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.299855 0.881838 0.443923 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1730(2) 0.7933(2) 0.52645(10) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.128367 0.876133 0.551417 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1371(2) 0.6628(2) 0.55351(10) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.066525 0.658498 0.596710 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2064(2) 0.53989(19) 0.51603(10) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.182539 0.453098 0.533882 0.024 Uiso 1 1 calc R . . . .
C12 C -0.0764(2) 0.8571(2) 0.33408(11) 0.0278(4) Uani 1 1 d . . . . .
H12A H -0.097770 0.963084 0.320453 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.010764 0.816198 0.379655 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.176113 0.839573 0.345692 0.042 Uiso 1 1 calc GR . . . .
C13 C -0.1046(2) 0.8430(2) 0.16293(11) 0.0275(4) Uani 1 1 d . . . . .
H13A H -0.205665 0.829967 0.178235 0.041 Uiso 1 1 calc GR . . . .
H13B H -0.055946 0.791489 0.119767 0.041 Uiso 1 1 calc GR . . . .
H13C H -0.121960 0.947958 0.146762 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.0605(2) 0.5597(2) 0.27687(12) 0.0263(4) Uani 1 1 d . . . . .
H14A H -0.041840 0.548636 0.291187 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.129975 0.515218 0.320957 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.108022 0.510471 0.232788 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.5974(2) 0.6978(2) 0.08031(11) 0.0254(4) Uani 1 1 d . . . . .
H15A H 0.638798 0.657009 0.033073 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.657685 0.631985 0.124592 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.606927 0.794591 0.074708 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.3594(3) 0.5288(2) 0.10322(12) 0.0294(4) Uani 1 1 d . . . . .
H16A H 0.250647 0.542893 0.093093 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.386443 0.470846 0.155111 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.430876 0.476883 0.064600 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.2697(2) 0.8452(2) 0.00822(10) 0.0287(4) Uani 1 1 d . . . . .
H17A H 0.288060 0.938488 0.000366 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.156567 0.863628 0.016458 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.308194 0.799098 -0.037619 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.0794(3) 1.1820(2) 0.12138(12) 0.0316(4) Uani 1 1 d . . . . .
H18A H 0.065068 1.285616 0.118469 0.047 Uiso 1 1 calc GR . . . .
H18B H -0.020833 1.167239 0.137042 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.114461 1.154164 0.070498 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.4292(2) 1.0923(2) 0.16249(14) 0.0328(4) Uani 1 1 d . . . . .
H19A H 0.414018 1.196504 0.157965 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.462953 1.062280 0.111989 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.510005 1.033431 0.200308 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.1696(2) 1.1318(2) 0.29261(11) 0.0250(4) Uani 1 1 d . . . . .
H20A H 0.254866 1.083492 0.329277 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.075951 1.109014 0.313916 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.144615 1.238345 0.283852 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Si1 2.6675(8) . ?
Sn1 N1 2.1696(16) . ?
Sn1 N2 2.2505(15) . ?
Si1 Si2 2.3467(9) . ?
Si1 Si3 2.3471(8) . ?
Si1 Si4 2.3486(10) . ?
Si2 C12 1.8772(19) . ?
Si2 C13 1.8742(19) . ?
Si2 C14 1.8782(19) . ?
Si3 C15 1.8831(19) . ?
Si3 C16 1.884(2) . ?
Si3 C17 1.877(2) . ?
Si4 C18 1.881(2) . ?
Si4 C19 1.877(2) . ?
Si4 C20 1.8826(19) . ?
N1 C1 1.392(2) . ?
N1 C4 1.360(2) . ?
N2 C7 1.365(2) . ?
N2 C8 1.357(2) . ?
C1 C2 1.406(2) . ?
C1 C7 1.434(2) . ?
C2 C3 1.406(2) . ?
C2 C6 1.504(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 C5 1.501(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C11 1.412(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Si1 97.65(4) . . ?
N1 Sn1 N2 74.09(5) . . ?
N2 Sn1 Si1 93.99(4) . . ?
Si2 Si1 Sn1 118.27(3) . . ?
Si2 Si1 Si3 108.40(2) . . ?
Si2 Si1 Si4 110.69(3) . . ?
Si3 Si1 Sn1 106.14(3) . . ?
Si3 Si1 Si4 108.78(3) . . ?
Si4 Si1 Sn1 104.17(2) . . ?
C12 Si2 Si1 111.62(6) . . ?
C12 Si2 C14 107.51(9) . . ?
C13 Si2 Si1 110.34(6) . . ?
C13 Si2 C12 107.63(10) . . ?
C13 Si2 C14 107.00(9) . . ?
C14 Si2 Si1 112.51(6) . . ?
C15 Si3 Si1 110.90(6) . . ?
C15 Si3 C16 109.58(9) . . ?
C16 Si3 Si1 108.59(6) . . ?
C17 Si3 Si1 112.64(7) . . ?
C17 Si3 C15 107.19(9) . . ?
C17 Si3 C16 107.86(10) . . ?
C18 Si4 Si1 113.95(7) . . ?
C18 Si4 C20 107.91(9) . . ?
C19 Si4 Si1 109.57(7) . . ?
C19 Si4 C18 108.06(10) . . ?
C19 Si4 C20 107.55(9) . . ?
C20 Si4 Si1 109.58(6) . . ?
C1 N1 Sn1 116.82(10) . . ?
C4 N1 Sn1 135.45(12) . . ?
C4 N1 C1 107.60(14) . . ?
C7 N2 Sn1 116.12(11) . . ?
C8 N2 Sn1 123.92(12) . . ?
C8 N2 C7 119.96(14) . . ?
N1 C1 C2 109.20(14) . . ?
N1 C1 C7 117.44(14) . . ?
C2 C1 C7 133.32(15) . . ?
C1 C2 C6 128.25(15) . . ?
C3 C2 C1 105.50(15) . . ?
C3 C2 C6 126.23(16) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.42(15) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C3 109.27(15) . . ?
N1 C4 C5 121.63(16) . . ?
C3 C4 C5 129.05(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C1 115.50(14) . . ?
N2 C7 C11 119.29(15) . . ?
C11 C7 C1 125.21(15) . . ?
N2 C8 H8 118.4 . . ?
N2 C8 C9 123.12(17) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 117.97(16) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.12(16) . . ?
C11 C10 H10 119.9 . . ?
C7 C11 H11 120.2 . . ?
C10 C11 C7 119.51(16) . . ?
C10 C11 H11 120.2 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Sn1 N1 C1 C2 -176.97(10) . . . . ?
Sn1 N1 C1 C7 1.10(18) . . . . ?
Sn1 N1 C4 C3 176.31(12) . . . . ?
Sn1 N1 C4 C5 -1.4(3) . . . . ?
Sn1 N2 C7 C1 1.90(18) . . . . ?
Sn1 N2 C7 C11 -178.68(11) . . . . ?
Sn1 N2 C8 C9 179.63(13) . . . . ?
N1 C1 C2 C3 0.02(18) . . . . ?
N1 C1 C2 C6 178.79(16) . . . . ?
N1 C1 C7 N2 -2.0(2) . . . . ?
N1 C1 C7 C11 178.63(15) . . . . ?
N2 C7 C11 C10 -1.7(2) . . . . ?
N2 C8 C9 C10 -0.1(3) . . . . ?
C1 N1 C4 C3 0.86(19) . . . . ?
C1 N1 C4 C5 -176.81(15) . . . . ?
C1 C2 C3 C4 0.50(19) . . . . ?
C1 C7 C11 C10 177.68(16) . . . . ?
C2 C1 C7 N2 175.50(16) . . . . ?
C2 C1 C7 C11 -3.9(3) . . . . ?
C2 C3 C4 N1 -0.9(2) . . . . ?
C2 C3 C4 C5 176.59(17) . . . . ?
C4 N1 C1 C2 -0.54(18) . . . . ?
C4 N1 C1 C7 177.52(14) . . . . ?
C6 C2 C3 C4 -178.30(16) . . . . ?
C7 N2 C8 C9 -1.5(3) . . . . ?
C7 C1 C2 C3 -177.62(17) . . . . ?
C7 C1 C2 C6 1.1(3) . . . . ?
C8 N2 C7 C1 -177.08(14) . . . . ?
C8 N2 C7 C11 2.3(2) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C7 0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
