# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2254658'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;



#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H20 N2 O S'
_chemical_formula_sum            'C12 H20 N2 O S'
_chemical_formula_weight         240.36
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5404(7)
_cell_length_b                   10.5595(7)
_cell_length_c                   12.5470(9)
_cell_angle_alpha                76.984(2)
_cell_angle_beta                 88.549(2)
_cell_angle_gamma                89.718(2)
_cell_volume                     1360.18(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8994
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      24.69

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_T_max  0.7451

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_number            34528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         24.763
_diffrn_reflns_theta_full        24.763
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_reflns_Friedel_coverage         0
_reflns_number_total             4527
_reflns_number_gt                3310
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.6227P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4527
_refine_ls_number_parameters     361
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.18591(19) 0.7727(2) 0.5731(2) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.1310(2) 0.8838(3) 0.5130(2) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.0935 0.9456 0.5488 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1307(2) 0.9048(3) 0.3999(2) 0.0454(7) Uani 1 1 d . . . . .
H3 H 0.0928 0.9811 0.3581 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1849(2) 0.8159(3) 0.3481(2) 0.0456(7) Uani 1 1 d . . . . .
H4 H 0.1844 0.8308 0.2706 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2400(2) 0.7053(3) 0.4082(2) 0.0531(8) Uani 1 1 d . . . . .
H5 H 0.2772 0.6437 0.3722 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2412(2) 0.6835(3) 0.5206(2) 0.0489(7) Uani 1 1 d . . . . .
H6 H 0.28 0.6074 0.562 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1144(2) 0.8616(3) 0.8637(2) 0.0432(6) Uani 1 1 d . . . . .
H7 H 0.1334 0.7731 0.9088 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2031(3) 0.9588(4) 0.8947(3) 0.0797(12) Uani 1 1 d . . . . .
H8A H 0.2912 0.9343 0.8825 0.12 Uiso 1 1 calc R U . . .
H8B H 0.1892 0.9595 0.9721 0.12 Uiso 1 1 calc R U . . .
H8C H 0.1865 1.0456 0.8497 0.12 Uiso 1 1 calc R U . . .
C9 C -0.0218(3) 0.8946(4) 0.8840(2) 0.0605(8) Uani 1 1 d . . . . .
H9A H -0.041 0.9814 0.8403 0.091 Uiso 1 1 calc R U . . .
H9B H -0.0356 0.8931 0.9618 0.091 Uiso 1 1 calc R U . . .
H9C H -0.0775 0.8306 0.8631 0.091 Uiso 1 1 calc R U . . .
N2 N 0.08319(16) 0.6216(2) 0.76423(18) 0.0383(5) Uani 1 1 d D . . . .
H2A H 0.0048(12) 0.647(2) 0.756(2) 0.046 Uiso 1 1 d D U . . .
C10 C 0.1050(16) 0.4854(9) 0.7578(12) 0.052(2) Uani 0.55(2) 1 d D U P A 1
H10 H 0.1946 0.4768 0.7322 0.063 Uiso 0.55(2) 1 calc R U P A 1
C11 C 0.0171(10) 0.4512(13) 0.6750(14) 0.074(3) Uani 0.55(2) 1 d D U P A 1
H11A H -0.0712 0.4574 0.6997 0.11 Uiso 0.55(2) 1 calc R U P A 1
H11B H 0.0346 0.3623 0.6675 0.11 Uiso 0.55(2) 1 calc R U P A 1
H11C H 0.0311 0.5118 0.6041 0.11 Uiso 0.55(2) 1 calc R U P A 1
C12 C 0.0872(14) 0.3986(12) 0.8698(13) 0.082(3) Uani 0.55(2) 1 d D U P A 1
H12A H 0.1443 0.4263 0.9206 0.123 Uiso 0.55(2) 1 calc R U P A 1
H12B H 0.1065 0.3086 0.8666 0.123 Uiso 0.55(2) 1 calc R U P A 1
H12C H -0.0009 0.4042 0.8952 0.123 Uiso 0.55(2) 1 calc R U P A 1
C10' C 0.111(2) 0.4819(11) 0.7846(15) 0.055(3) Uani 0.45(2) 1 d D U P A 2
H10' H 0.196 0.4716 0.7511 0.065 Uiso 0.45(2) 1 calc R U P A 2
C11' C 0.0163(13) 0.4112(14) 0.7315(18) 0.076(3) Uani 0.45(2) 1 d D U P A 2
H11D H -0.0693 0.4243 0.7594 0.113 Uiso 0.45(2) 1 calc R U P A 2
H11E H 0.0362 0.3182 0.7484 0.113 Uiso 0.45(2) 1 calc R U P A 2
H11F H 0.0204 0.445 0.6521 0.113 Uiso 0.45(2) 1 calc R U P A 2
C12' C 0.1179(16) 0.4248(16) 0.9072(14) 0.077(4) Uani 0.45(2) 1 d D U P A 2
H12D H 0.185 0.4689 0.9376 0.116 Uiso 0.45(2) 1 calc R U P A 2
H12E H 0.1371 0.3318 0.9198 0.116 Uiso 0.45(2) 1 calc R U P A 2
H12F H 0.0364 0.437 0.9428 0.116 Uiso 0.45(2) 1 calc R U P A 2
C13 C 0.68758(19) 0.6787(2) 0.58207(19) 0.0313(5) Uani 1 1 d . . . . .
C14 C 0.5918(2) 0.6392(3) 0.5238(2) 0.0434(7) Uani 1 1 d . . . . .
H14 H 0.5243 0.5872 0.5615 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5940(2) 0.6750(3) 0.4111(2) 0.0472(7) Uani 1 1 d . . . . .
H15 H 0.5289 0.646 0.3712 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6903(2) 0.7526(3) 0.3564(2) 0.0471(7) Uani 1 1 d . . . . .
H16 H 0.6914 0.7779 0.2788 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7844(3) 0.7931(3) 0.4139(2) 0.0597(9) Uani 1 1 d . . . . .
H17 H 0.8501 0.8476 0.3758 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7852(2) 0.7557(3) 0.5267(2) 0.0498(7) Uani 1 1 d . . . . .
H18 H 0.852 0.7825 0.566 0.06 Uiso 1 1 calc R U . . .
C19 C 0.6101(2) 0.8809(2) 0.7476(2) 0.0415(6) Uani 1 1 d . . . . .
H19 H 0.7001 0.8942 0.7204 0.05 Uiso 1 1 calc R U . . .
C20 C 0.5268(3) 0.9587(3) 0.6610(3) 0.0724(10) Uani 1 1 d . . . . .
H20A H 0.5399 0.9296 0.5927 0.109 Uiso 1 1 calc R U . . .
H20B H 0.5487 1.051 0.6489 0.109 Uiso 1 1 calc R U . . .
H20C H 0.4377 0.9461 0.6851 0.109 Uiso 1 1 calc R U . . .
C21 C 0.5993(3) 0.9216(4) 0.8558(3) 0.0723(10) Uani 1 1 d . . . . .
H21A H 0.5115 0.9103 0.8838 0.108 Uiso 1 1 calc R U . . .
H21B H 0.6238 1.0131 0.8451 0.108 Uiso 1 1 calc R U . . .
H21C H 0.6557 0.8677 0.9084 0.108 Uiso 1 1 calc R U . . .
N1 N 0.13614(18) 0.8615(2) 0.74583(16) 0.0375(5) Uani 1 1 d . . . . .
N3 N 0.58125(16) 0.7413(2) 0.76554(16) 0.0335(5) Uani 1 1 d D . . . .
N4 N 0.62752(17) 0.50566(19) 0.75580(16) 0.0346(5) Uani 1 1 d D . . . .
C22 C 0.6014(16) 0.440(2) 0.8729(14) 0.044(3) Uani 0.340(17) 1 d D U P B 1
H22 H 0.6218 0.4996 0.9215 0.053 Uiso 0.340(17) 1 calc R U P B 1
C23 C 0.4624(14) 0.4026(19) 0.8864(17) 0.050(4) Uani 0.340(17) 1 d D U P B 1
H23A H 0.411 0.4808 0.8839 0.074 Uiso 0.340(17) 1 calc R U P B 1
H23B H 0.4479 0.3414 0.9569 0.074 Uiso 0.340(17) 1 calc R U P B 1
H23C H 0.4383 0.3618 0.827 0.074 Uiso 0.340(17) 1 calc R U P B 1
C24 C 0.6824(12) 0.3159(19) 0.9027(15) 0.072(4) Uani 0.340(17) 1 d D U P B 1
H24A H 0.6608 0.2571 0.8556 0.107 Uiso 0.340(17) 1 calc R U P B 1
H24B H 0.6655 0.2727 0.9794 0.107 Uiso 0.340(17) 1 calc R U P B 1
H24C H 0.7724 0.3391 0.8922 0.107 Uiso 0.340(17) 1 calc R U P B 1
C22' C 0.5844(8) 0.4515(11) 0.8714(7) 0.0405(16) Uani 0.660(17) 1 d D U P B 2
H22' H 0.5539 0.5242 0.9045 0.049 Uiso 0.660(17) 1 calc R U P B 2
C23' C 0.4760(10) 0.3595(12) 0.8701(9) 0.067(3) Uani 0.660(17) 1 d D U P B 2
H23D H 0.4085 0.4054 0.8246 0.1 Uiso 0.660(17) 1 calc R U P B 2
H23E H 0.443 0.3267 0.9449 0.1 Uiso 0.660(17) 1 calc R U P B 2
H23F H 0.5061 0.2865 0.84 0.1 Uiso 0.660(17) 1 calc R U P B 2
C24' C 0.6930(6) 0.3828(13) 0.9372(6) 0.079(3) Uani 0.660(17) 1 d D U P B 2
H24D H 0.7403 0.3311 0.8939 0.119 Uiso 0.660(17) 1 calc R U P B 2
H24E H 0.6593 0.3256 1.0045 0.119 Uiso 0.660(17) 1 calc R U P B 2
H24F H 0.7497 0.4473 0.956 0.119 Uiso 0.660(17) 1 calc R U P B 2
O1 O 0.30629(13) 0.68056(17) 0.75188(14) 0.0440(5) Uani 1 1 d . . . . .
O2 O 0.80311(13) 0.67540(18) 0.76218(14) 0.0430(5) Uani 1 1 d . . . . .
S1 S 0.18373(5) 0.73820(6) 0.71840(5) 0.03389(18) Uani 1 1 d . . . . .
S2 S 0.68061(5) 0.64111(6) 0.72661(5) 0.03194(17) Uani 1 1 d . . . . .
H3A H 0.5035(12) 0.721(2) 0.7560(19) 0.041(7) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.377(3) . ?
C1 C6 1.384(4) . ?
C1 S1 1.776(2) . ?
C2 C3 1.386(4) . ?
C2 H2 0.95 . ?
C3 C4 1.372(4) . ?
C3 H3 0.95 . ?
C4 C5 1.374(4) . ?
C4 H4 0.95 . ?
C5 C6 1.377(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 N1 1.491(3) . ?
C7 C9 1.505(4) . ?
C7 C8 1.512(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
N2 C10' 1.467(12) . ?
N2 C10 1.475(10) . ?
N2 S1 1.6226(19) . ?
N2 H2A 0.870(10) . ?
C10 C12 1.503(10) . ?
C10 C11 1.513(10) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C10' C11' 1.501(12) . ?
C10' C12' 1.524(12) . ?
C10' H10' 1 . ?
C11' H11D 0.98 . ?
C11' H11E 0.98 . ?
C11' H11F 0.98 . ?
C12' H12D 0.98 . ?
C12' H12E 0.98 . ?
C12' H12F 0.98 . ?
C13 C14 1.380(3) . ?
C13 C18 1.385(3) . ?
C13 S2 1.767(2) . ?
C14 C15 1.379(4) . ?
C14 H14 0.95 . ?
C15 C16 1.376(3) . ?
C15 H15 0.95 . ?
C16 C17 1.366(4) . ?
C16 H16 0.95 . ?
C17 C18 1.382(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 N3 1.472(3) . ?
C19 C20 1.505(4) . ?
C19 C21 1.515(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
N1 S1 1.501(2) . ?
N3 S2 1.628(2) . ?
N3 H3A 0.868(10) . ?
N4 C22' 1.494(7) . ?
N4 C22 1.497(14) . ?
N4 S2 1.501(2) . ?
C22 C23 1.513(14) . ?
C22 C24 1.536(16) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C22' C23' 1.506(10) . ?
C22' C24' 1.512(8) . ?
C22' H22' 1 . ?
C23' H23D 0.98 . ?
C23' H23E 0.98 . ?
C23' H23F 0.98 . ?
C24' H24D 0.98 . ?
C24' H24E 0.98 . ?
C24' H24F 0.98 . ?
O1 S1 1.4562(15) . ?
O2 S2 1.4506(15) . ?

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
C2 C1 C6 120.1(2) . . ?
C2 C1 S1 121.3(2) . . ?
C6 C1 S1 118.61(19) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N1 C7 C9 110.0(2) . . ?
N1 C7 C8 109.1(2) . . ?
C9 C7 C8 110.9(3) . . ?
N1 C7 H7 109 . . ?
C9 C7 H7 109 . . ?
C8 C7 H7 109 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10' N2 S1 126.0(9) . . ?
C10 N2 S1 123.7(7) . . ?
C10' N2 H2A 119(2) . . ?
C10 N2 H2A 114.6(19) . . ?
S1 N2 H2A 112.5(17) . . ?
N2 C10 C12 109.3(9) . . ?
N2 C10 C11 109.2(9) . . ?
C12 C10 C11 112.7(9) . . ?
N2 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C10' C11' 111.8(11) . . ?
N2 C10' C12' 110.1(11) . . ?
C11' C10' C12' 112.0(11) . . ?
N2 C10' H10' 107.6 . . ?
C11' C10' H10' 107.6 . . ?
C12' C10' H10' 107.6 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14 C13 C18 119.6(2) . . ?
C14 C13 S2 120.38(17) . . ?
C18 C13 S2 119.84(19) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
N3 C19 C20 110.6(2) . . ?
N3 C19 C21 109.2(2) . . ?
C20 C19 C21 113.4(3) . . ?
N3 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 N1 S1 117.61(17) . . ?
C19 N3 S2 121.24(15) . . ?
C19 N3 H3A 116.8(17) . . ?
S2 N3 H3A 111.0(18) . . ?
C22' N4 S2 118.5(5) . . ?
C22 N4 S2 120.4(11) . . ?
N4 C22 C23 108.5(14) . . ?
N4 C22 C24 109.4(13) . . ?
C23 C22 C24 109.1(15) . . ?
N4 C22 H22 110 . . ?
C23 C22 H22 110 . . ?
C24 C22 H22 109.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C22' C23' 108.1(8) . . ?
N4 C22' C24' 110.2(6) . . ?
C23' C22' C24' 111.1(8) . . ?
N4 C22' H22' 109.1 . . ?
C23' C22' H22' 109.1 . . ?
C24' C22' H22' 109.1 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O1 S1 N1 123.44(11) . . ?
O1 S1 N2 103.97(10) . . ?
N1 S1 N2 109.70(11) . . ?
O1 S1 C1 106.41(11) . . ?
N1 S1 C1 104.08(11) . . ?
N2 S1 C1 108.64(11) . . ?
O2 S2 N4 123.29(10) . . ?
O2 S2 N3 104.62(10) . . ?
N4 S2 N3 109.86(11) . . ?
O2 S2 C13 106.65(10) . . ?
N4 S2 C13 103.78(11) . . ?
N3 S2 C13 107.90(11) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2254659'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H24 N2 O S'
_chemical_formula_sum            'C18 H24 N2 O S'
_chemical_formula_weight         316.45
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.989(3)
_cell_length_b                   12.149(3)
_cell_length_c                   13.386(3)
_cell_angle_alpha                64.437(9)
_cell_angle_beta                 88.604(8)
_cell_angle_gamma                83.874(13)
_cell_volume                     1748.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      30.49

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.7248
_exptl_absorpt_correction_T_max  0.7461

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_number            81609
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         30.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             10619
_reflns_number_gt                9054
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10619
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.11885(9) 0.48515(10) 0.81068(9) 0.02273(19) Uani 1 1 d . . . . .
C2 C 0.13656(11) 0.56452(11) 0.70149(10) 0.0337(2) Uani 1 1 d . . . . .
H2 H 0.1403 0.5359 0.6456 0.04 Uiso 1 1 calc R U . . .
C3 C 0.14881(13) 0.68656(12) 0.67485(11) 0.0405(3) Uani 1 1 d . . . . .
H3 H 0.1616 0.7412 0.6003 0.049 Uiso 1 1 calc R U . . .
C4 C 0.14255(13) 0.72931(12) 0.75550(12) 0.0404(3) Uani 1 1 d . . . . .
H4 H 0.1518 0.8126 0.7366 0.048 Uiso 1 1 calc R U . . .
C5 C 0.12280(14) 0.65023(12) 0.86385(12) 0.0441(3) Uani 1 1 d . . . . .
H5 H 0.1173 0.6797 0.9192 0.053 Uiso 1 1 calc R U . . .
C6 C 0.11091(12) 0.52740(11) 0.89220(10) 0.0343(3) Uani 1 1 d . . . . .
H6 H 0.0975 0.473 0.9667 0.041 Uiso 1 1 calc R U . . .
C7 C -0.03715(9) 0.29461(11) 0.72139(9) 0.0265(2) Uani 1 1 d . . . . .
H7 H -0.0902 0.3301 0.7613 0.032 Uiso 1 1 calc R U . . .
C8 C -0.06481(11) 0.36198(13) 0.59825(11) 0.0376(3) Uani 1 1 d . . . . .
H8A H -0.0607 0.45 0.5734 0.056 Uiso 1 1 calc R U . . .
H8B H -0.1408 0.3484 0.584 0.056 Uiso 1 1 calc R U . . .
H8C H -0.0109 0.331 0.5577 0.056 Uiso 1 1 calc R U . . .
C9 C -0.04841(12) 0.15812(13) 0.76597(12) 0.0414(3) Uani 1 1 d . . . . .
H9A H 0.0032 0.1222 0.7275 0.062 Uiso 1 1 calc R U . . .
H9B H -0.1256 0.1464 0.7536 0.062 Uiso 1 1 calc R U . . .
H9C H -0.0301 0.1179 0.8455 0.062 Uiso 1 1 calc R U . . .
C10 C 0.29504(9) 0.26598(9) 0.96681(9) 0.02373(19) Uani 1 1 d . . . . .
C11 C 0.38740(9) 0.33500(10) 0.93236(10) 0.0268(2) Uani 1 1 d . . . . .
C12 C 0.45692(10) 0.34014(11) 1.01243(11) 0.0320(2) Uani 1 1 d . . . . .
H12 H 0.518 0.3886 0.989 0.038 Uiso 1 1 calc R U . . .
C13 C 0.43932(11) 0.27662(12) 1.12496(11) 0.0342(3) Uani 1 1 d . . . . .
C14 C 0.34972(11) 0.20618(11) 1.15715(10) 0.0345(3) Uani 1 1 d . . . . .
H14 H 0.338 0.1604 1.234 0.041 Uiso 1 1 calc R U . . .
C15 C 0.27603(10) 0.20002(10) 1.08066(10) 0.0292(2) Uani 1 1 d . . . . .
C16 C 0.41380(11) 0.40098(14) 0.81197(11) 0.0380(3) Uani 1 1 d . . . . .
H16A H 0.3568 0.4707 0.7751 0.057 Uiso 1 1 calc R U . . .
H16B H 0.4141 0.3446 0.7772 0.057 Uiso 1 1 calc R U . . .
H16C H 0.4877 0.4308 0.8049 0.057 Uiso 1 1 calc R U . . .
C17 C 0.51459(13) 0.28420(16) 1.21052(14) 0.0488(4) Uani 1 1 d . . . . .
H17A H 0.5758 0.3332 1.1733 0.073 Uiso 1 1 calc R U . . .
H17B H 0.5459 0.2014 1.2618 0.073 Uiso 1 1 calc R U . . .
H17C H 0.4708 0.3229 1.2518 0.073 Uiso 1 1 calc R U . . .
C18 C 0.17987(13) 0.12253(13) 1.12326(11) 0.0434(3) Uani 1 1 d . . . . .
H18A H 0.1964 0.0623 1.2 0.065 Uiso 1 1 calc R U . . .
H18B H 0.1697 0.0797 1.0772 0.065 Uiso 1 1 calc R U . . .
H18C H 0.111 0.1753 1.1203 0.065 Uiso 1 1 calc R U . . .
C19 C 0.44977(9) 0.11291(10) 0.65258(8) 0.02323(19) Uani 1 1 d . . . . .
C20 C 0.51705(10) 0.13703(12) 0.72217(10) 0.0317(2) Uani 1 1 d . . . . .
H20 H 0.4882 0.1369 0.789 0.038 Uiso 1 1 calc R U . . .
C21 C 0.62692(11) 0.16134(15) 0.69332(11) 0.0420(3) Uani 1 1 d . . . . .
H21 H 0.6733 0.1786 0.7403 0.05 Uiso 1 1 calc R U . . .
C22 C 0.66891(11) 0.16053(17) 0.59665(12) 0.0482(4) Uani 1 1 d . . . . .
H22 H 0.7444 0.1761 0.5779 0.058 Uiso 1 1 calc R U . . .
C23 C 0.60155(12) 0.13715(17) 0.52671(12) 0.0475(4) Uani 1 1 d . . . . .
H23 H 0.6307 0.1372 0.4601 0.057 Uiso 1 1 calc R U . . .
C25 C 0.49124(10) 0.11357(13) 0.55431(10) 0.0341(3) Uani 1 1 d . . . . .
H25 H 0.4446 0.098 0.5065 0.041 Uiso 1 1 calc R U . . .
C26 C 0.29597(10) -0.06709(10) 0.89975(9) 0.0274(2) Uani 1 1 d . . . . .
H26 H 0.3254 -0.1255 0.8684 0.033 Uiso 1 1 calc R U . . .
C27 C 0.17850(13) -0.09533(13) 0.94157(12) 0.0419(3) Uani 1 1 d . . . . .
H27A H 0.1479 -0.0375 0.9709 0.063 Uiso 1 1 calc R U . . .
H27B H 0.1818 -0.1792 1.0003 0.063 Uiso 1 1 calc R U . . .
H27C H 0.1301 -0.0875 0.8804 0.063 Uiso 1 1 calc R U . . .
C28 C 0.37655(13) -0.08032(14) 0.99136(12) 0.0445(3) Uani 1 1 d . . . . .
H28A H 0.4523 -0.0683 0.9622 0.067 Uiso 1 1 calc R U . . .
H28B H 0.3769 -0.1625 1.0524 0.067 Uiso 1 1 calc R U . . .
H28C H 0.3523 -0.0186 1.0184 0.067 Uiso 1 1 calc R U . . .
C29 C 0.23838(8) 0.27976(10) 0.50490(8) 0.02366(19) Uani 1 1 d . . . . .
C30 C 0.29437(9) 0.38612(10) 0.46351(9) 0.0271(2) Uani 1 1 d . . . . .
C31 C 0.29390(10) 0.45847(11) 0.34912(10) 0.0332(2) Uani 1 1 d . . . . .
H31 H 0.3329 0.5295 0.3211 0.04 Uiso 1 1 calc R U . . .
C32 C 0.23823(11) 0.42971(13) 0.27535(10) 0.0361(3) Uani 1 1 d . . . . .
C33 C 0.18125(11) 0.32596(13) 0.31819(10) 0.0366(3) Uani 1 1 d . . . . .
H33 H 0.1415 0.3063 0.2685 0.044 Uiso 1 1 calc R U . . .
C34 C 0.18005(10) 0.24917(11) 0.43167(10) 0.0301(2) Uani 1 1 d . . . . .
C35 C 0.35276(12) 0.42480(12) 0.53939(11) 0.0375(3) Uani 1 1 d . . . . .
H35A H 0.4264 0.3771 0.5622 0.056 Uiso 1 1 calc R U . . .
H35B H 0.3075 0.4102 0.605 0.056 Uiso 1 1 calc R U . . .
H35C H 0.3624 0.5123 0.5005 0.056 Uiso 1 1 calc R U . . .
C36 C 0.23788(14) 0.51007(15) 0.15195(11) 0.0497(4) Uani 1 1 d . . . . .
H36A H 0.2828 0.5781 0.1371 0.075 Uiso 1 1 calc R U . . .
H36B H 0.1606 0.5428 0.1249 0.075 Uiso 1 1 calc R U . . .
H36C H 0.27 0.4613 0.1139 0.075 Uiso 1 1 calc R U . . .
C37 C 0.11630(13) 0.13769(14) 0.47202(13) 0.0442(3) Uani 1 1 d . . . . .
H37A H 0.065 0.145 0.4131 0.066 Uiso 1 1 calc R U . . .
H37B H 0.0732 0.1319 0.5369 0.066 Uiso 1 1 calc R U . . .
H37C H 0.1693 0.0638 0.4923 0.066 Uiso 1 1 calc R U . . .
N1 N 0.07838(8) 0.31413(10) 0.74123(8) 0.02697(19) Uani 1 1 d . . . . .
N2 N 0.22752(8) 0.25462(8) 0.88452(8) 0.02485(18) Uani 1 1 d . . . . .
N3 N 0.29082(9) 0.05918(8) 0.81078(7) 0.02684(19) Uani 1 1 d . . . . .
N4 N 0.23177(7) 0.20984(8) 0.62290(7) 0.02405(17) Uani 1 1 d . . . . .
O1 O 0.01874(7) 0.29586(8) 0.92775(7) 0.02972(17) Uani 1 1 d . . . . .
O2 O 0.29092(7) -0.01864(7) 0.66653(7) 0.02853(16) Uani 1 1 d . . . . .
S1 S 0.11058(2) 0.32606(2) 0.85142(2) 0.02167(6) Uani 1 1 d . . . . .
S2 S 0.30640(2) 0.08887(2) 0.68341(2) 0.02098(6) Uani 1 1 d . . . . .
H3A H 0.2724(13) 0.1214(15) 0.8269(13) 0.039(4) Uiso 1 1 d . . . . .
H1A H 0.1322(14) 0.2837(15) 0.7147(14) 0.043(4) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.3870(16) . ?
C1 C6 1.3897(15) . ?
C1 S1 1.7810(12) . ?
C2 C3 1.3910(19) . ?
C2 H2 0.95 . ?
C3 C4 1.383(2) . ?
C3 H3 0.95 . ?
C4 C5 1.383(2) . ?
C4 H4 0.95 . ?
C5 C6 1.3948(18) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 N1 1.4790(14) . ?
C7 C8 1.5171(17) . ?
C7 C9 1.5213(18) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.4077(16) . ?
C10 C15 1.4089(16) . ?
C10 N2 1.4444(13) . ?
C11 C12 1.3999(15) . ?
C11 C16 1.5016(18) . ?
C12 C13 1.3875(19) . ?
C12 H12 0.95 . ?
C13 C14 1.388(2) . ?
C13 C17 1.5145(17) . ?
C14 C15 1.3996(17) . ?
C14 H14 0.95 . ?
C15 C18 1.5090(19) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.3883(15) . ?
C19 C25 1.3920(15) . ?
C19 S2 1.7829(12) . ?
C20 C21 1.3896(18) . ?
C20 H20 0.95 . ?
C21 C22 1.381(2) . ?
C21 H21 0.95 . ?
C22 C23 1.387(2) . ?
C22 H22 0.95 . ?
C23 C25 1.3904(18) . ?
C23 H23 0.95 . ?
C25 H25 0.95 . ?
C26 N3 1.4773(14) . ?
C26 C27 1.5211(18) . ?
C26 C28 1.5224(18) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.4059(16) . ?
C29 C34 1.4113(16) . ?
C29 N4 1.4400(13) . ?
C30 C31 1.3984(16) . ?
C30 C35 1.5030(17) . ?
C31 C32 1.386(2) . ?
C31 H31 0.95 . ?
C32 C33 1.388(2) . ?
C32 C36 1.5132(17) . ?
C33 C34 1.3989(17) . ?
C33 H33 0.95 . ?
C34 C37 1.5099(19) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
N1 S1 1.6032(10) . ?
N1 H1A 0.855(18) . ?
N2 S1 1.5343(10) . ?
N3 S2 1.5938(10) . ?
N3 H3A 0.877(17) . ?
N4 S2 1.5311(10) . ?
O1 S1 1.4486(9) . ?
O2 S2 1.4492(9) . ?

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
C2 C1 C6 120.53(11) . . ?
C2 C1 S1 121.31(8) . . ?
C6 C1 S1 118.12(9) . . ?
C1 C2 C3 119.16(11) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.82(12) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.71(12) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.25(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.49(11) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C8 108.80(10) . . ?
N1 C7 C9 110.28(10) . . ?
C8 C7 C9 111.84(10) . . ?
N1 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C9 C7 H7 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.87(10) . . ?
C11 C10 N2 118.97(10) . . ?
C15 C10 N2 120.90(10) . . ?
C12 C11 C10 119.09(11) . . ?
C12 C11 C16 119.57(11) . . ?
C10 C11 C16 121.33(10) . . ?
C13 C12 C11 121.99(12) . . ?
C13 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
C12 C13 C14 117.94(11) . . ?
C12 C13 C17 121.34(13) . . ?
C14 C13 C17 120.71(13) . . ?
C13 C14 C15 122.46(12) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 118.61(11) . . ?
C14 C15 C18 118.79(11) . . ?
C10 C15 C18 122.60(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C25 120.59(10) . . ?
C20 C19 S2 120.67(8) . . ?
C25 C19 S2 118.65(8) . . ?
C19 C20 C21 119.43(11) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.20(12) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.42(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C25 119.90(12) . . ?
C22 C23 H23 120.1 . . ?
C25 C23 H23 120.1 . . ?
C23 C25 C19 119.45(11) . . ?
C23 C25 H25 120.3 . . ?
C19 C25 H25 120.3 . . ?
N3 C26 C27 109.43(10) . . ?
N3 C26 C28 109.29(10) . . ?
C27 C26 C28 112.32(11) . . ?
N3 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
C28 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.07(10) . . ?
C30 C29 N4 119.18(10) . . ?
C34 C29 N4 120.45(10) . . ?
C31 C30 C29 119.01(11) . . ?
C31 C30 C35 119.43(11) . . ?
C29 C30 C35 121.55(10) . . ?
C32 C31 C30 122.02(12) . . ?
C32 C31 H31 119 . . ?
C30 C31 H31 119 . . ?
C31 C32 C33 118.00(11) . . ?
C31 C32 C36 121.10(14) . . ?
C33 C32 C36 120.90(13) . . ?
C32 C33 C34 122.55(12) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C29 118.32(12) . . ?
C33 C34 C37 119.48(11) . . ?
C29 C34 C37 122.19(11) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 N1 S1 120.73(8) . . ?
C7 N1 H1A 117.7(11) . . ?
S1 N1 H1A 114.6(11) . . ?
C10 N2 S1 120.03(7) . . ?
C26 N3 S2 123.04(8) . . ?
C26 N3 H3A 119.4(11) . . ?
S2 N3 H3A 117.3(11) . . ?
C29 N4 S2 120.61(7) . . ?
O1 S1 N2 121.31(6) . . ?
O1 S1 N1 110.08(5) . . ?
N2 S1 N1 103.75(5) . . ?
O1 S1 C1 104.62(5) . . ?
N2 S1 C1 110.21(5) . . ?
N1 S1 C1 106.06(5) . . ?
O2 S2 N4 121.32(5) . . ?
O2 S2 N3 109.71(5) . . ?
N4 S2 N3 103.39(5) . . ?
O2 S2 C19 104.71(5) . . ?
N4 S2 C19 109.73(5) . . ?
N3 S2 C19 107.40(5) . . ?


# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE:Theta min = 3.07 deg. The theta value of missing reflections 
is below 3.01 deg. These reflections are therefore excluded.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2254660'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H38 Ge N4 O2 S2'
_chemical_formula_sum            'C24 H38 Ge N4 O2 S2'
_chemical_formula_weight         551.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.9417(7)
_cell_length_b                   21.9417(7)
_cell_length_c                   6.6868(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3219.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      31.86

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38402
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         31.886
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5530
_reflns_number_gt                5164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.3941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0079(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5530
_refine_ls_number_parameters     154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40076(6) 0.64425(6) 0.4491(2) 0.0212(2) Uani 1 1 d . . . . .
C2 C 0.37169(7) 0.69359(6) 0.5370(2) 0.0267(3) Uani 1 1 d . . . . .
H2 H 0.3589 0.6917 0.6726 0.032 Uiso 1 1 calc R U . . .
C3 C 0.36158(8) 0.74583(7) 0.4242(3) 0.0341(4) Uani 1 1 d . . . . .
H3 H 0.3415 0.7798 0.4827 0.041 Uiso 1 1 calc R U . . .
C4 C 0.38048(8) 0.74859(7) 0.2273(3) 0.0362(4) Uani 1 1 d . . . . .
H4 H 0.3745 0.7848 0.1519 0.043 Uiso 1 1 calc R U . . .
C5 C 0.40831(8) 0.69841(7) 0.1395(3) 0.0341(3) Uani 1 1 d . . . . .
H5 H 0.4204 0.7001 0.0033 0.041 Uiso 1 1 calc R U . . .
C6 C 0.41843(7) 0.64601(7) 0.2497(2) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.4373 0.6116 0.1896 0.034 Uiso 1 1 calc R U . . .
C7 C 0.52865(7) 0.61438(7) 0.6803(3) 0.0310(3) Uani 1 1 d . . . . .
H7 H 0.5015 0.6474 0.7319 0.037 Uiso 1 1 calc R U . . .
C9 C 0.56160(10) 0.58693(10) 0.8575(3) 0.0469(5) Uani 1 1 d . . . . .
H9A H 0.5323 0.5656 0.9431 0.070 Uiso 1 1 calc R U . . .
H9B H 0.5815 0.6194 0.9342 0.070 Uiso 1 1 calc R U . . .
H9C H 0.5924 0.5580 0.8100 0.070 Uiso 1 1 calc R U . . .
C10 C 0.57112(9) 0.64256(9) 0.5281(3) 0.0438(5) Uani 1 1 d . . . . .
H10A H 0.5954 0.6105 0.4644 0.066 Uiso 1 1 calc R U . . .
H10B H 0.5984 0.6715 0.5951 0.066 Uiso 1 1 calc R U . . .
H10C H 0.5472 0.6640 0.4263 0.066 Uiso 1 1 calc R U . . .
C11 C 0.33577(7) 0.51503(7) 0.4097(3) 0.0312(3) Uani 1 1 d . . . . .
H11 H 0.3186 0.5572 0.4002 0.037 Uiso 1 1 calc R U . . .
C12 C 0.29746(8) 0.47931(10) 0.5594(3) 0.0453(4) Uani 1 1 d . . . . .
H12A H 0.3116 0.4370 0.5639 0.068 Uiso 1 1 calc R U . . .
H12B H 0.2546 0.4803 0.5183 0.068 Uiso 1 1 calc R U . . .
H12C H 0.3016 0.4977 0.6923 0.068 Uiso 1 1 calc R U . . .
C13 C 0.33425(10) 0.48695(10) 0.2028(3) 0.0467(5) Uani 1 1 d . . . . .
H13A H 0.3566 0.5131 0.1093 0.070 Uiso 1 1 calc R U . . .
H13B H 0.2919 0.4830 0.1585 0.070 Uiso 1 1 calc R U . . .
H13C H 0.3534 0.4466 0.2068 0.070 Uiso 1 1 calc R U . . .
Ge1 Ge 0.5000 0.5000 0.38598(3) 0.02215(5) Uani 1 2 d S T P . .
N1 N 0.48963(5) 0.56825(5) 0.5832(2) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.39975(5) 0.51993(5) 0.4772(2) 0.0235(2) Uani 1 1 d . . . . .
O1 O 0.39384(6) 0.59050(5) 0.78949(17) 0.0312(2) Uani 1 1 d . . . . .
S1 S 0.41852(2) 0.57789(2) 0.59290(5) 0.02077(7) 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
C1 C2 1.3874(19) . ?
C1 C6 1.389(2) . ?
C1 S1 1.7881(14) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.4761(19) . ?
C7 C10 1.512(3) . ?
C7 C9 1.513(3) . ?
C7 H7 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.4786(19) . ?
C11 C13 1.515(3) . ?
C11 C12 1.524(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Ge1 N1 2.0085(12) 6_554 ?
Ge1 N1 2.0085(12) . ?
Ge1 N2 2.3241(12) . ?
Ge1 N2 2.3241(12) 6_554 ?
N1 S1 1.5757(12) . ?
N2 S1 1.5445(13) . ?
O1 S1 1.4484(11) . ?

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
C2 C1 C6 120.91(14) . . ?
C2 C1 S1 120.51(12) . . ?
C6 C1 S1 118.56(11) . . ?
C1 C2 C3 119.12(15) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.37(15) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.98(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.29(17) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.30(15) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N1 C7 C10 110.01(14) . . ?
N1 C7 C9 110.39(14) . . ?
C10 C7 C9 113.29(16) . . ?
N1 C7 H7 107.6 . . ?
C10 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 109.22(15) . . ?
N2 C11 C12 111.14(14) . . ?
C13 C11 C12 112.24(16) . . ?
N2 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 Ge1 N1 97.90(7) 6_554 . ?
N1 Ge1 N2 94.31(5) 6_554 . ?
N1 Ge1 N2 65.17(5) . . ?
N1 Ge1 N2 65.17(5) 6_554 6_554 ?
N1 Ge1 N2 94.31(5) . 6_554 ?
N2 Ge1 N2 149.57(7) . 6_554 ?
C7 N1 S1 117.66(10) . . ?
C7 N1 Ge1 137.25(10) . . ?
S1 N1 Ge1 103.84(6) . . ?
C11 N2 S1 117.78(10) . . ?
C11 N2 Ge1 143.60(10) . . ?
S1 N2 Ge1 91.95(6) . . ?
O1 S1 N2 120.81(7) . . ?
O1 S1 N1 115.67(7) . . ?
N2 S1 N1 97.64(6) . . ?
O1 S1 C1 104.55(7) . . ?
N2 S1 C1 110.05(7) . . ?
N1 S1 C1 107.64(7) . . ?

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.034


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2254661'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H46 Ge N4 O2 S2, C6 H6'
_chemical_formula_sum            'C42 H52 Ge N4 O2 S2'
_chemical_formula_weight         781.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4414(5)
_cell_length_b                   7.9913(3)
_cell_length_c                   33.5748(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.717(2)
_cell_angle_gamma                90
_cell_volume                     4129.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      31.45

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_T_max  0.7475

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_number            113581
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         38.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             22870
_reflns_number_gt                14349
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.3197P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22870
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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
C1 C 0.54186(10) 0.3796(3) 0.32760(5) 0.0435(4) Uani 1 1 d . . . . .
H1 H 0.493138 0.348816 0.344048 0.052 Uiso 1 1 calc R U . . .
C2 C 0.51320(13) 0.5288(4) 0.30173(7) 0.0754(8) Uani 1 1 d . . . . .
H2A H 0.497486 0.621553 0.318812 0.113 Uiso 1 1 calc R U . . .
H2B H 0.462749 0.497466 0.283644 0.113 Uiso 1 1 calc R U . . .
H2C H 0.560875 0.563536 0.286038 0.113 Uiso 1 1 calc R U . . .
C3 C 0.56397(13) 0.2271(4) 0.30320(6) 0.0709(7) Uani 1 1 d . . . . .
H3A H 0.610923 0.255391 0.286439 0.106 Uiso 1 1 calc R U . . .
H3B H 0.512501 0.192389 0.286176 0.106 Uiso 1 1 calc R U . . .
H3C H 0.582708 0.135372 0.32127 0.106 Uiso 1 1 calc R U . . .
C4 C 0.54041(8) 0.34804(18) 0.42228(4) 0.0285(2) Uani 1 1 d . . . . .
C5 C 0.54974(10) 0.17789(19) 0.41478(5) 0.0370(3) Uani 1 1 d . . . . .
H5 H 0.588284 0.141161 0.395939 0.044 Uiso 1 1 calc R U . . .
C6 C 0.50255(11) 0.0623(2) 0.43491(5) 0.0449(4) Uani 1 1 d . . . . .
H6 H 0.508507 -0.053969 0.429893 0.054 Uiso 1 1 calc R U . . .
C7 C 0.44670(10) 0.1172(3) 0.46236(5) 0.0455(4) Uani 1 1 d . . . . .
H7 H 0.414061 0.038181 0.476047 0.055 Uiso 1 1 calc R U . . .
C8 C 0.43803(10) 0.2851(3) 0.46998(5) 0.0436(4) Uani 1 1 d . . . . .
H8 H 0.400097 0.32118 0.489149 0.052 Uiso 1 1 calc R U . . .
C9 C 0.48446(9) 0.4025(2) 0.44979(4) 0.0352(3) Uani 1 1 d . . . . .
H9 H 0.477903 0.518649 0.454803 0.042 Uiso 1 1 calc R U . . .
C10 C 0.73097(8) 0.55306(16) 0.45240(4) 0.0252(2) Uani 1 1 d . . . . .
C11 C 0.73926(9) 0.45163(17) 0.48651(4) 0.0287(2) Uani 1 1 d . . . . .
C12 C 0.76912(9) 0.52363(19) 0.52305(4) 0.0329(3) Uani 1 1 d . . . . .
H12 H 0.775364 0.454975 0.546209 0.039 Uiso 1 1 calc R U . . .
C13 C 0.78988(9) 0.69203(19) 0.52655(4) 0.0343(3) Uani 1 1 d . . . . .
C14 C 0.78332(9) 0.78814(19) 0.49218(5) 0.0351(3) Uani 1 1 d . . . . .
H14 H 0.798681 0.90315 0.49405 0.042 Uiso 1 1 calc R U . . .
C15 C 0.75498(9) 0.72247(18) 0.45488(4) 0.0297(2) Uani 1 1 d . . . . .
C16 C 0.71755(12) 0.2678(2) 0.48544(5) 0.0408(3) Uani 1 1 d . . . . .
H16A H 0.656126 0.252641 0.489922 0.061 Uiso 1 1 calc R U . . .
H16B H 0.753772 0.209564 0.506409 0.061 Uiso 1 1 calc R U . . .
H16C H 0.728627 0.221686 0.459297 0.061 Uiso 1 1 calc R U . . .
C17 C 0.81693(12) 0.7679(3) 0.56682(5) 0.0496(4) Uani 1 1 d . . . . .
H17A H 0.765506 0.81024 0.578821 0.074 Uiso 1 1 calc R U . . .
H17B H 0.857493 0.860184 0.563514 0.074 Uiso 1 1 calc R U . . .
H17C H 0.845367 0.68238 0.58427 0.074 Uiso 1 1 calc R U . . .
C18 C 0.75416(12) 0.83139(19) 0.41833(5) 0.0411(3) Uani 1 1 d . . . . .
H18A H 0.777845 0.941791 0.42583 0.062 Uiso 1 1 calc R U . . .
H18B H 0.694342 0.843685 0.406492 0.062 Uiso 1 1 calc R U . . .
H18C H 0.789764 0.779676 0.398836 0.062 Uiso 1 1 calc R U . . .
C19 C 0.95945(10) 0.4334(3) 0.41796(5) 0.0472(4) Uani 1 1 d . . . . .
H19 H 1.010362 0.403192 0.402826 0.057 Uiso 1 1 calc R U . . .
C20 C 0.97931(13) 0.5971(4) 0.43941(6) 0.0706(7) Uani 1 1 d . . . . .
H20A H 0.98674 0.685547 0.419749 0.106 Uiso 1 1 calc R U . . .
H20B H 1.032886 0.585622 0.456975 0.106 Uiso 1 1 calc R U . . .
H20C H 0.931184 0.626318 0.455394 0.106 Uiso 1 1 calc R U . . .
C21 C 0.94402(14) 0.2911(4) 0.44682(6) 0.0705(7) Uani 1 1 d . . . . .
H21A H 0.893604 0.317568 0.461602 0.106 Uiso 1 1 calc R U . . .
H21B H 0.995468 0.27728 0.465646 0.106 Uiso 1 1 calc R U . . .
H21C H 0.933061 0.187186 0.43176 0.106 Uiso 1 1 calc R U . . .
C22 C 0.96535(8) 0.3603(2) 0.32431(4) 0.0319(3) Uani 1 1 d . . . . .
C23 C 0.96667(11) 0.1945(2) 0.33654(5) 0.0447(4) Uani 1 1 d . . . . .
H23 H 0.931454 0.158124 0.356777 0.054 Uiso 1 1 calc R U . . .
C24 C 1.02027(13) 0.0825(3) 0.31872(6) 0.0580(5) Uani 1 1 d . . . . .
H24 H 1.021966 -0.03154 0.32672 0.07 Uiso 1 1 calc R U . . .
C25 C 1.07122(12) 0.1370(3) 0.28930(7) 0.0662(7) Uani 1 1 d . . . . .
H25 H 1.108425 0.06025 0.277453 0.079 Uiso 1 1 calc R U . . .
C26 C 1.06862(12) 0.3005(3) 0.27706(6) 0.0625(6) Uani 1 1 d . . . . .
H26 H 1.102828 0.335578 0.256338 0.075 Uiso 1 1 calc R U . . .
C27 C 1.01641(10) 0.4148(3) 0.29472(5) 0.0435(4) Uani 1 1 d . . . . .
H27 H 1.015525 0.528893 0.286725 0.052 Uiso 1 1 calc R U . . .
C28 C 0.76490(7) 0.50099(16) 0.28852(4) 0.0241(2) Uani 1 1 d . . . . .
C29 C 0.76236(8) 0.37637(17) 0.25908(4) 0.0266(2) Uani 1 1 d . . . . .
C30 C 0.72763(9) 0.41576(19) 0.22052(4) 0.0312(3) Uani 1 1 d . . . . .
H30 H 0.724897 0.331282 0.200554 0.037 Uiso 1 1 calc R U . . .
C31 C 0.69702(9) 0.5746(2) 0.21054(4) 0.0342(3) Uani 1 1 d . . . . .
C32 C 0.69894(9) 0.69511(18) 0.24025(4) 0.0333(3) Uani 1 1 d . . . . .
H32 H 0.677466 0.803991 0.233768 0.04 Uiso 1 1 calc R U . . .
C33 C 0.73147(8) 0.66125(17) 0.27943(4) 0.0279(2) Uani 1 1 d . . . . .
C34 C 0.79500(11) 0.20137(18) 0.26712(5) 0.0373(3) Uani 1 1 d . . . . .
H34A H 0.856761 0.195356 0.26249 0.056 Uiso 1 1 calc R U . . .
H34B H 0.762099 0.123201 0.249195 0.056 Uiso 1 1 calc R U . . .
H34C H 0.787421 0.171472 0.294932 0.056 Uiso 1 1 calc R U . . .
C35 C 0.66274(13) 0.6148(3) 0.16820(5) 0.0538(5) Uani 1 1 d . . . . .
H35A H 0.634053 0.724219 0.167554 0.081 Uiso 1 1 calc R U . . .
H35B H 0.620866 0.528823 0.158542 0.081 Uiso 1 1 calc R U . . .
H35C H 0.711068 0.617273 0.151028 0.081 Uiso 1 1 calc R U . . .
C36 C 0.72616(11) 0.79232(19) 0.31122(5) 0.0374(3) Uani 1 1 d . . . . .
H36A H 0.692701 0.888183 0.300145 0.056 Uiso 1 1 calc R U . . .
H36B H 0.784894 0.82897 0.320592 0.056 Uiso 1 1 calc R U . . .
H36C H 0.697421 0.745304 0.333651 0.056 Uiso 1 1 calc R U . . .
C37 C 0.30976(14) 0.5694(3) 0.36744(8) 0.0675(6) Uani 1 1 d . . . . .
H37 H 0.352158 0.490481 0.360671 0.081 Uiso 1 1 calc R U . . .
C38 C 0.33440(12) 0.7029(3) 0.39131(7) 0.0577(5) Uani 1 1 d . . . . .
H38 H 0.393489 0.716636 0.401057 0.069 Uiso 1 1 calc R U . . .
C39 C 0.27334(12) 0.8163(2) 0.40099(6) 0.0497(4) Uani 1 1 d . . . . .
H39 H 0.289893 0.909075 0.417587 0.06 Uiso 1 1 calc R U . . .
C40 C 0.18757(12) 0.7960(2) 0.38669(6) 0.0497(4) Uani 1 1 d . . . . .
H40 H 0.145341 0.875252 0.393475 0.06 Uiso 1 1 calc R U . . .
C41 C 0.16287(11) 0.6625(2) 0.36277(6) 0.0491(4) Uani 1 1 d . . . . .
H41 H 0.103782 0.649324 0.35296 0.059 Uiso 1 1 calc R U . . .
C42 C 0.22390(13) 0.5480(3) 0.35305(7) 0.0563(5) Uani 1 1 d . . . . .
H42 H 0.207355 0.454776 0.336591 0.068 Uiso 1 1 calc R U . . .
N1 N 0.61828(7) 0.42339(16) 0.35507(3) 0.0305(2) Uani 1 1 d . . . . .
N2 N 0.70218(7) 0.48371(14) 0.41413(3) 0.0255(2) Uani 1 1 d . . . . .
N3 N 0.79694(6) 0.46444(14) 0.32889(3) 0.0252(2) Uani 1 1 d . . . . .
N4 N 0.88218(7) 0.44859(17) 0.38915(3) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.56148(7) 0.65352(13) 0.40151(4) 0.0385(2) Uani 1 1 d . . . . .
O2 O 0.92655(7) 0.66675(14) 0.33673(4) 0.0419(3) Uani 1 1 d . . . . .
S1 S 0.60364(2) 0.49452(4) 0.39695(2) 0.02615(6) Uani 1 1 d . . . . .
S2 S 0.89383(2) 0.50306(4) 0.34557(2) 0.02739(6) Uani 1 1 d . . . . .
Ge1 Ge 0.75349(2) 0.32873(2) 0.37421(2) 0.02446(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.4786(18) . ?
C1 C2 1.519(3) . ?
C1 C3 1.523(3) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C9 1.3859(18) . ?
C4 C5 1.392(2) . ?
C4 S1 1.7841(13) . ?
C5 C6 1.386(2) . ?
C5 H5 0.95 . ?
C6 C7 1.384(3) . ?
C6 H6 0.95 . ?
C7 C8 1.374(3) . ?
C7 H7 0.95 . ?
C8 C9 1.390(2) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.4005(18) . ?
C10 C15 1.4043(19) . ?
C10 N2 1.4359(16) . ?
C11 C12 1.3985(19) . ?
C11 C16 1.506(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.95 . ?
C13 C14 1.383(2) . ?
C13 C17 1.509(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.95 . ?
C15 C18 1.504(2) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N4 1.4779(18) . ?
C19 C20 1.513(3) . ?
C19 C21 1.525(3) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.387(2) . ?
C22 C27 1.388(2) . ?
C22 S2 1.7778(14) . ?
C23 C24 1.387(2) . ?
C23 H23 0.95 . ?
C24 C25 1.383(3) . ?
C24 H24 0.95 . ?
C25 C26 1.369(4) . ?
C25 H25 0.95 . ?
C26 C27 1.384(3) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C29 1.4014(18) . ?
C28 C33 1.4049(18) . ?
C28 N3 1.4342(16) . ?
C29 C30 1.3958(19) . ?
C29 C34 1.5034(19) . ?
C30 C31 1.386(2) . ?
C30 H30 0.95 . ?
C31 C32 1.385(2) . ?
C31 C35 1.510(2) . ?
C32 C33 1.3954(19) . ?
C32 H32 0.95 . ?
C33 C36 1.502(2) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.370(3) . ?
C37 C42 1.384(3) . ?
C37 H37 0.95 . ?
C38 C39 1.366(3) . ?
C38 H38 0.95 . ?
C39 C40 1.381(2) . ?
C39 H39 0.95 . ?
C40 C41 1.370(3) . ?
C40 H40 0.95 . ?
C41 C42 1.372(3) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
N1 S1 1.5505(12) . ?
N1 Ge1 2.2635(11) . ?
N2 S1 1.5845(11) . ?
N2 Ge1 2.0328(10) . ?
N3 S2 1.5842(11) . ?
N3 Ge1 2.0273(10) . ?
N4 S2 1.5512(12) . ?
N4 Ge1 2.2257(12) . ?
O1 S1 1.4415(11) . ?
O2 S2 1.4419(11) . ?

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 C1 C2 110.56(15) . . ?
N1 C1 C3 108.79(14) . . ?
C2 C1 C3 112.82(18) . . ?
N1 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 120.44(13) . . ?
C9 C4 S1 120.48(12) . . ?
C5 C4 S1 119.06(10) . . ?
C6 C5 C4 119.75(14) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.62(17) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.60(15) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.39(15) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.18(16) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C15 120.23(12) . . ?
C11 C10 N2 120.61(12) . . ?
C15 C10 N2 119.08(12) . . ?
C12 C11 C10 118.73(13) . . ?
C12 C11 C16 118.61(13) . . ?
C10 C11 C16 122.66(12) . . ?
C13 C12 C11 122.07(14) . . ?
C13 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
C14 C13 C12 117.91(13) . . ?
C14 C13 C17 121.37(15) . . ?
C12 C13 C17 120.71(15) . . ?
C13 C14 C15 122.43(14) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 118.54(13) . . ?
C14 C15 C18 119.74(13) . . ?
C10 C15 C18 121.67(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 111.20(16) . . ?
N4 C19 C21 108.49(15) . . ?
C20 C19 C21 112.23(17) . . ?
N4 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C21 C19 H19 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121.09(15) . . ?
C23 C22 S2 119.27(11) . . ?
C27 C22 S2 119.59(13) . . ?
C22 C23 C24 118.90(18) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C26 C25 C24 120.71(18) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.35(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
C22 C27 H27 120.5 . . ?
C29 C28 C33 120.41(12) . . ?
C29 C28 N3 120.61(11) . . ?
C33 C28 N3 118.88(12) . . ?
C30 C29 C28 118.69(12) . . ?
C30 C29 C34 118.29(13) . . ?
C28 C29 C34 123.01(12) . . ?
C31 C30 C29 121.89(13) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 118.42(13) . . ?
C32 C31 C35 121.02(14) . . ?
C30 C31 C35 120.56(15) . . ?
C31 C32 C33 121.92(13) . . ?
C31 C32 H32 119 . . ?
C33 C32 H32 119 . . ?
C32 C33 C28 118.61(13) . . ?
C32 C33 C36 119.87(12) . . ?
C28 C33 C36 121.45(12) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.84(19) . . ?
C38 C37 H37 119.6 . . ?
C42 C37 H37 119.6 . . ?
C39 C38 C37 119.47(18) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.05(19) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C41 C40 C39 120.52(18) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.67(17) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C1 N1 S1 118.94(10) . . ?
C1 N1 Ge1 140.20(11) . . ?
S1 N1 Ge1 93.71(5) . . ?
C10 N2 S1 121.47(8) . . ?
C10 N2 Ge1 135.75(8) . . ?
S1 N2 Ge1 102.00(5) . . ?
C28 N3 S2 122.46(8) . . ?
C28 N3 Ge1 135.13(8) . . ?
S2 N3 Ge1 101.54(5) . . ?
C19 N4 S2 119.37(10) . . ?
C19 N4 Ge1 140.34(11) . . ?
S2 N4 Ge1 94.53(5) . . ?
O1 S1 N1 121.34(7) . . ?
O1 S1 N2 115.98(6) . . ?
N1 S1 N2 95.90(6) . . ?
O1 S1 C4 104.96(6) . . ?
N1 S1 C4 108.55(7) . . ?
N2 S1 C4 109.72(6) . . ?
O2 S2 N4 121.24(8) . . ?
O2 S2 N3 116.15(6) . . ?
N4 S2 N3 95.70(6) . . ?
O2 S2 C22 105.06(7) . . ?
N4 S2 C22 108.82(7) . . ?
N3 S2 C22 109.44(6) . . ?
N3 Ge1 N2 109.87(5) . . ?
N3 Ge1 N4 66.08(4) . . ?
N2 Ge1 N4 88.77(4) . . ?
N3 Ge1 N1 87.85(4) . . ?
N2 Ge1 N1 65.37(4) . . ?
N4 Ge1 N1 134.89(5) . . ?

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2254663'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H46 N4 O2 S2 Sn, C6 H6'
_chemical_formula_sum            'C42 H52 N4 O2 S2 Sn'
_chemical_formula_weight         827.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5421(8)
_cell_length_b                   8.0005(4)
_cell_length_c                   33.9053(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.144(2)
_cell_angle_gamma                90
_cell_volume                     4191.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      22.61

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_T_max  0.7453

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.041
_diffrn_reflns_number            93393
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.318
_diffrn_reflns_theta_max         26.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             8354
_reflns_number_gt                6367
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+2.9263P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8354
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C 0.4664(2) 0.5284(5) 0.41609(9) 0.0499(9) Uani 1 1 d . . . . .
H1 H 0.517746 0.560659 0.402315 0.06 Uiso 1 1 calc R U . . .
C2 C 0.4819(2) 0.3541(6) 0.43369(11) 0.0711(12) Uani 1 1 d . . . . .
H2A H 0.432642 0.321885 0.447829 0.107 Uiso 1 1 calc R U . . .
H2B H 0.534807 0.354529 0.452207 0.107 Uiso 1 1 calc R U . . .
H2C H 0.488102 0.273878 0.412331 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4552(2) 0.6563(6) 0.44808(10) 0.0732(13) Uani 1 1 d . . . . .
H3A H 0.445947 0.766952 0.435972 0.11 Uiso 1 1 calc R U . . .
H3B H 0.507326 0.658533 0.467105 0.11 Uiso 1 1 calc R U . . .
H3C H 0.405132 0.626138 0.461858 0.11 Uiso 1 1 calc R U . . .
C4 C 0.47106(17) 0.6272(4) 0.32360(8) 0.0320(7) Uani 1 1 d . . . . .
C5 C 0.4765(2) 0.7899(4) 0.33706(10) 0.0470(9) Uani 1 1 d . . . . .
H5 H 0.44414 0.824809 0.35781 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5298(2) 0.9022(5) 0.32005(11) 0.0595(11) Uani 1 1 d . . . . .
H6 H 0.534375 1.014433 0.329176 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5761(2) 0.8495(6) 0.28971(11) 0.0620(12) Uani 1 1 d . . . . .
H7 H 0.612707 0.925883 0.278043 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5696(2) 0.6885(6) 0.27642(11) 0.0592(11) Uani 1 1 d . . . . .
H8 H 0.601313 0.654498 0.25536 0.071 Uiso 1 1 calc R U . . .
C9 C 0.51753(19) 0.5743(4) 0.29314(9) 0.0424(8) Uani 1 1 d . . . . .
H9 H 0.513625 0.462075 0.283996 0.051 Uiso 1 1 calc R U . . .
C10 C 0.26833(16) 0.4969(3) 0.28574(8) 0.0263(6) Uani 1 1 d . . . . .
C11 C 0.26435(17) 0.6209(3) 0.25655(8) 0.0280(6) Uani 1 1 d . . . . .
C12 C 0.22572(18) 0.5828(4) 0.21861(8) 0.0338(7) Uani 1 1 d . . . . .
H12 H 0.222233 0.666979 0.198732 0.041 Uiso 1 1 calc R U . . .
C13 C 0.19238(19) 0.4262(4) 0.20913(8) 0.0366(7) Uani 1 1 d . . . . .
C14 C 0.19628(18) 0.3064(4) 0.23864(9) 0.0357(7) Uani 1 1 d . . . . .
H14 H 0.173435 0.198357 0.232365 0.043 Uiso 1 1 calc R U . . .
C15 C 0.23263(17) 0.3387(3) 0.27733(8) 0.0297(6) Uani 1 1 d . . . . .
C16 C 0.3001(2) 0.7948(4) 0.26451(9) 0.0394(7) Uani 1 1 d . . . . .
H16A H 0.289085 0.830227 0.291172 0.059 Uiso 1 1 calc R U . . .
H16B H 0.271903 0.872548 0.244867 0.059 Uiso 1 1 calc R U . . .
H16C H 0.36263 0.794359 0.262645 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1534(3) 0.3882(5) 0.16729(9) 0.0605(11) Uani 1 1 d . . . . .
H17A H 0.107143 0.468543 0.159372 0.091 Uiso 1 1 calc R U . . .
H17B H 0.129458 0.274737 0.166214 0.091 Uiso 1 1 calc R U . . .
H17C H 0.19826 0.396639 0.149165 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2293(2) 0.2078(4) 0.30911(9) 0.0415(8) Uani 1 1 d . . . . .
H18A H 0.287987 0.167587 0.317481 0.062 Uiso 1 1 calc R U . . .
H18B H 0.19319 0.114197 0.298602 0.062 Uiso 1 1 calc R U . . .
H18C H 0.204607 0.256597 0.331899 0.062 Uiso 1 1 calc R U . . .
C19 C 0.0444(2) 0.6069(5) 0.32998(9) 0.0460(9) Uani 1 1 d . . . . .
H19 H -0.004096 0.642568 0.345219 0.055 Uiso 1 1 calc R U . . .
C20 C 0.0659(2) 0.7520(6) 0.30371(11) 0.0755(13) Uani 1 1 d . . . . .
H20A H 0.080485 0.850748 0.320182 0.113 Uiso 1 1 calc R U . . .
H20B H 0.015748 0.776816 0.284557 0.113 Uiso 1 1 calc R U . . .
H20C H 0.115327 0.721867 0.289475 0.113 Uiso 1 1 calc R U . . .
C21 C 0.0156(2) 0.4505(6) 0.30644(11) 0.0760(14) Uani 1 1 d . . . . .
H21A H 0.061657 0.414877 0.290686 0.114 Uiso 1 1 calc R U . . .
H21B H -0.036885 0.47517 0.288741 0.114 Uiso 1 1 calc R U . . .
H21C H 0.003598 0.36088 0.324788 0.114 Uiso 1 1 calc R U . . .
C22 C 0.04116(18) 0.6531(4) 0.42372(8) 0.0311(7) Uani 1 1 d . . . . .
C23 C -0.01444(19) 0.5997(4) 0.45026(9) 0.0383(7) Uani 1 1 d . . . . .
H23 H -0.020211 0.48383 0.455522 0.046 Uiso 1 1 calc R U . . .
C24 C -0.0617(2) 0.7159(5) 0.46916(10) 0.0463(9) Uani 1 1 d . . . . .
H24 H -0.099941 0.679438 0.487485 0.056 Uiso 1 1 calc R U . . .
C25 C -0.0538(2) 0.8832(5) 0.46164(10) 0.0471(9) Uani 1 1 d . . . . .
H25 H -0.08701 0.961952 0.474554 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0025(2) 0.9381(4) 0.43519(10) 0.0480(9) Uani 1 1 d . . . . .
H26 H 0.008341 1.05415 0.430157 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0499(2) 0.8224(4) 0.41624(9) 0.0401(7) Uani 1 1 d . . . . .
H27 H 0.088549 0.85888 0.398097 0.048 Uiso 1 1 calc R U . . .
C28 C 0.23171(17) 0.4465(3) 0.45710(8) 0.0263(6) Uani 1 1 d . . . . .
C29 C 0.24220(18) 0.5445(3) 0.49153(8) 0.0298(6) Uani 1 1 d . . . . .
C30 C 0.27239(18) 0.4699(4) 0.52740(9) 0.0346(7) Uani 1 1 d . . . . .
H30 H 0.27955 0.536382 0.550733 0.042 Uiso 1 1 calc R U . . .
C31 C 0.29223(19) 0.3017(4) 0.53002(9) 0.0368(7) Uani 1 1 d . . . . .
C32 C 0.28398(19) 0.2083(4) 0.49550(9) 0.0376(7) Uani 1 1 d . . . . .
H32 H 0.298723 0.093043 0.496968 0.045 Uiso 1 1 calc R U . . .
C33 C 0.25489(18) 0.2765(3) 0.45869(9) 0.0308(7) Uani 1 1 d . . . . .
C34 C 0.2221(2) 0.7301(4) 0.49064(9) 0.0458(8) Uani 1 1 d . . . . .
H34A H 0.159541 0.746475 0.490397 0.069 Uiso 1 1 calc R U . . .
H34B H 0.241621 0.779944 0.466747 0.069 Uiso 1 1 calc R U . . .
H34C H 0.25209 0.783712 0.514211 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3205(2) 0.2212(5) 0.56971(10) 0.0542(10) Uani 1 1 d . . . . .
H35A H 0.349259 0.304607 0.587718 0.081 Uiso 1 1 calc R U . . .
H35B H 0.360731 0.129602 0.566028 0.081 Uiso 1 1 calc R U . . .
H35C H 0.269688 0.177111 0.581064 0.081 Uiso 1 1 calc R U . . .
C36 C 0.2519(2) 0.1712(4) 0.42185(10) 0.0458(8) Uani 1 1 d . . . . .
H36A H 0.27961 0.063187 0.428353 0.069 Uiso 1 1 calc R U . . .
H36B H 0.282662 0.228659 0.40202 0.069 Uiso 1 1 calc R U . . .
H36C H 0.191529 0.153119 0.411149 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1878(2) 0.9386(5) 0.13206(12) 0.0661(11) Uani 1 1 d . . . . .
H37 H 0.146278 1.01973 0.13774 0.079 Uiso 1 1 calc R U . . .
C38 C 0.2732(2) 0.9572(5) 0.14693(11) 0.0569(10) Uani 1 1 d . . . . .
H38 H 0.290688 1.052036 0.162652 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3330(2) 0.8393(4) 0.13910(10) 0.0476(9) Uani 1 1 d . . . . .
H39 H 0.391828 0.85116 0.149639 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3073(2) 0.7043(4) 0.11593(10) 0.0469(8) Uani 1 1 d . . . . .
H40 H 0.348667 0.622934 0.110158 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2224(2) 0.6855(4) 0.10103(9) 0.0469(8) Uani 1 1 d . . . . .
H41 H 0.205042 0.591064 0.085153 0.056 Uiso 1 1 calc R U . . .
C42 C 0.1628(2) 0.8023(5) 0.10898(11) 0.0589(10) Uani 1 1 d . . . . .
H42 H 0.104002 0.7895 0.098554 0.071 Uiso 1 1 calc R U . . .
N1 N 0.38819(15) 0.5330(3) 0.38684(7) 0.0342(6) Uani 1 1 d . . . . .
N2 N 0.30260(14) 0.5351(3) 0.32570(6) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.20335(14) 0.5209(3) 0.41957(6) 0.0281(5) Uani 1 1 d . . . . .
N4 N 0.12074(14) 0.5725(3) 0.35866(7) 0.0340(6) Uani 1 1 d . . . . .
O1 O 0.42722(13) 0.3216(3) 0.33333(6) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.06454(13) 0.3468(2) 0.40485(6) 0.0412(5) Uani 1 1 d . . . . .
S1 S 0.39732(4) 0.48590(9) 0.34307(2) 0.03015(17) Uani 1 1 d . . . . .
S2 S 0.10656(5) 0.50567(9) 0.40063(2) 0.03005(17) Uani 1 1 d . . . . .
Sn1 Sn 0.25928(2) 0.68526(2) 0.37531(2) 0.02864(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.485(4) . ?
C1 C3 1.515(5) . ?
C1 C2 1.526(5) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C5 1.379(4) . ?
C4 C9 1.388(4) . ?
C4 S1 1.786(3) . ?
C5 C6 1.388(5) . ?
C5 H5 0.95 . ?
C6 C7 1.383(5) . ?
C6 H6 0.95 . ?
C7 C8 1.364(5) . ?
C7 H7 0.95 . ?
C8 C9 1.382(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.398(4) . ?
C10 C15 1.399(4) . ?
C10 N2 1.435(3) . ?
C11 C12 1.394(4) . ?
C11 C16 1.512(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.95 . ?
C13 C14 1.382(4) . ?
C13 C17 1.513(4) . ?
C14 C15 1.396(4) . ?
C14 H14 0.95 . ?
C15 C18 1.507(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N4 1.477(4) . ?
C19 C20 1.522(5) . ?
C19 C21 1.525(5) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.380(4) . ?
C22 C27 1.387(4) . ?
C22 S2 1.791(3) . ?
C23 C24 1.385(4) . ?
C23 H23 0.95 . ?
C24 C25 1.371(5) . ?
C24 H24 0.95 . ?
C25 C26 1.390(5) . ?
C25 H25 0.95 . ?
C26 C27 1.384(4) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C29 1.401(4) . ?
C28 C33 1.407(4) . ?
C28 N3 1.431(3) . ?
C29 C30 1.391(4) . ?
C29 C34 1.517(4) . ?
C30 C31 1.381(4) . ?
C30 H30 0.95 . ?
C31 C32 1.383(4) . ?
C31 C35 1.514(4) . ?
C32 C33 1.393(4) . ?
C32 H32 0.95 . ?
C33 C36 1.503(4) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C42 1.373(5) . ?
C37 C38 1.376(5) . ?
C37 H37 0.95 . ?
C38 C39 1.370(5) . ?
C38 H38 0.95 . ?
C39 C40 1.370(4) . ?
C39 H39 0.95 . ?
C40 C41 1.369(4) . ?
C40 H40 0.95 . ?
C41 C42 1.362(5) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
N1 S1 1.553(2) . ?
N1 Sn1 2.342(2) . ?
N2 S1 1.576(2) . ?
N2 Sn1 2.229(2) . ?
N3 S2 1.576(2) . ?
N3 Sn1 2.240(2) . ?
N4 S2 1.558(2) . ?
N4 Sn1 2.347(2) . ?
O1 S1 1.444(2) . ?
O2 S2 1.443(2) . ?

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 C1 C3 108.2(3) . . ?
N1 C1 C2 111.5(3) . . ?
C3 C1 C2 111.3(3) . . ?
N1 C1 H1 108.6 . . ?
C3 C1 H1 108.6 . . ?
C2 C1 H1 108.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.0(3) . . ?
C5 C4 S1 119.6(2) . . ?
C9 C4 S1 119.2(2) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C4 C9 H9 120.7 . . ?
C11 C10 C15 120.7(2) . . ?
C11 C10 N2 120.1(2) . . ?
C15 C10 N2 119.0(2) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C16 118.7(3) . . ?
C10 C11 C16 122.6(2) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C17 120.2(3) . . ?
C14 C13 C17 121.4(3) . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 118.1(3) . . ?
C14 C15 C18 120.1(3) . . ?
C10 C15 C18 121.7(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 108.4(3) . . ?
N4 C19 C21 111.2(3) . . ?
C20 C19 C21 113.0(3) . . ?
N4 C19 H19 108 . . ?
C20 C19 H19 108 . . ?
C21 C19 H19 108 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.1(3) . . ?
C23 C22 S2 120.3(2) . . ?
C27 C22 S2 119.4(2) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 120.0(3) . . ?
C26 C27 H27 120 . . ?
C22 C27 H27 120 . . ?
C29 C28 C33 120.2(3) . . ?
C29 C28 N3 120.4(2) . . ?
C33 C28 N3 119.3(2) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C34 119.2(3) . . ?
C28 C29 C34 121.7(3) . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 C35 120.9(3) . . ?
C32 C31 C35 120.9(3) . . ?
C31 C32 C33 122.6(3) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C28 118.1(3) . . ?
C32 C33 C36 120.2(3) . . ?
C28 C33 C36 121.7(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.8(4) . . ?
C42 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120 . . ?
C37 C42 H42 120 . . ?
C1 N1 S1 118.7(2) . . ?
C1 N1 Sn1 138.5(2) . . ?
S1 N1 Sn1 97.52(11) . . ?
C10 N2 S1 122.49(17) . . ?
C10 N2 Sn1 135.72(17) . . ?
S1 N2 Sn1 101.43(10) . . ?
C28 N3 S2 121.33(18) . . ?
C28 N3 Sn1 137.33(17) . . ?
S2 N3 Sn1 101.20(11) . . ?
C19 N4 S2 118.9(2) . . ?
C19 N4 Sn1 137.6(2) . . ?
S2 N4 Sn1 97.36(11) . . ?
O1 S1 N1 120.28(13) . . ?
O1 S1 N2 116.90(12) . . ?
N1 S1 N2 96.85(12) . . ?
O1 S1 C4 104.88(14) . . ?
N1 S1 C4 109.11(14) . . ?
N2 S1 C4 108.34(13) . . ?
O2 S2 N4 120.18(13) . . ?
O2 S2 N3 116.75(12) . . ?
N4 S2 N3 97.10(12) . . ?
O2 S2 C22 104.64(13) . . ?
N4 S2 C22 108.40(13) . . ?
N3 S2 C22 109.42(13) . . ?
N2 Sn1 N3 111.06(8) . . ?
N2 Sn1 N1 61.54(8) . . ?
N3 Sn1 N1 88.24(8) . . ?
N2 Sn1 N4 87.40(8) . . ?
N3 Sn1 N4 61.55(8) . . ?
N1 Sn1 N4 125.94(9) . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2254662'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H38 N4 O2 S2 Sn'
_chemical_formula_sum            'C24 H38 N4 O2 S2 Sn'
_chemical_formula_weight         597.41

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3489(8)
_cell_length_b                   43.317(4)
_cell_length_c                   8.2449(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.199(2)
_cell_angle_gamma                90
_cell_volume                     2848.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      32.62

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_T_max  0.7464

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_number            49056
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             5176
_reflns_number_gt                5133
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.4914P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5176
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_restrained_S_all      1.487
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.916
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C 0.9070(9) 0.37216(19) 0.4841(10) 0.0410(18) Uani 1 1 d . . . . .
H1 H 0.995081 0.388349 0.52535 0.049 Uiso 1 1 calc R U . . .
C2 C 0.9463(12) 0.3547(3) 0.3425(13) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.862747 0.33835 0.301591 0.106 Uiso 1 1 calc R U . . .
H2B H 1.058067 0.345394 0.384711 0.106 Uiso 1 1 calc R U . . .
H2C H 0.943704 0.368844 0.249191 0.106 Uiso 1 1 calc R U . . .
C3 C 0.9076(11) 0.3517(2) 0.6331(11) 0.053(2) Uani 1 1 d . . . . .
H3A H 0.889068 0.364329 0.724475 0.08 Uiso 1 1 calc R U . . .
H3B H 1.016131 0.341199 0.674202 0.08 Uiso 1 1 calc R U . . .
H3C H 0.81811 0.336297 0.597054 0.08 Uiso 1 1 calc R U . . .
C4 C 0.4848(9) 0.46043(17) 0.3339(9) 0.0379(17) Uani 1 1 d . . . . .
H4 H 0.563195 0.472036 0.429793 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3164(11) 0.4589(2) 0.3668(12) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.240052 0.445986 0.279942 0.081 Uiso 1 1 calc R U . . .
H5B H 0.269831 0.479703 0.362785 0.081 Uiso 1 1 calc R U . . .
H5C H 0.330124 0.449847 0.479166 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4758(12) 0.4775(2) 0.1704(13) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.587943 0.478505 0.155701 0.089 Uiso 1 1 calc R U . . .
H6B H 0.433537 0.498431 0.175845 0.089 Uiso 1 1 calc R U . . .
H6C H 0.40007 0.46646 0.0741 0.089 Uiso 1 1 calc R U . . .
C7 C 0.8430(8) 0.44227(15) 0.5805(8) 0.0262(14) Uani 1 1 d . . . . .
C8 C 0.9758(9) 0.46198(17) 0.5927(10) 0.0372(17) Uani 1 1 d . . . . .
H8 H 1.010566 0.466818 0.495856 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0577(11) 0.4746(2) 0.7513(13) 0.058(3) Uani 1 1 d . . . . .
H9 H 1.14952 0.488241 0.762998 0.069 Uiso 1 1 calc R U . . .
C10 C 1.0070(13) 0.4676(2) 0.8894(12) 0.062(3) Uani 1 1 d . . . . .
H10 H 1.065365 0.476077 0.996792 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8756(13) 0.4487(2) 0.8762(10) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.840587 0.444188 0.973319 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7916(10) 0.43584(18) 0.7201(9) 0.0395(18) Uani 1 1 d . . . . .
H12 H 0.698419 0.422601 0.709971 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5111(9) 0.29276(16) 0.4023(9) 0.0323(15) Uani 1 1 d . . . . .
H13 H 0.41269 0.281309 0.327757 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6677(11) 0.27413(19) 0.4151(11) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.682646 0.272038 0.302149 0.073 Uiso 1 1 calc R U . . .
H14B H 0.656656 0.253603 0.460685 0.073 Uiso 1 1 calc R U . . .
H14C H 0.765156 0.284678 0.490851 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4836(13) 0.2972(2) 0.5735(11) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.575712 0.309422 0.646352 0.083 Uiso 1 1 calc R U . . .
H15B H 0.480077 0.276982 0.626036 0.083 Uiso 1 1 calc R U . . .
H15C H 0.377228 0.307967 0.559495 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3850(10) 0.37644(18) -0.0561(8) 0.0389(18) Uani 1 1 d . . . . .
H16 H 0.343162 0.359978 -0.143456 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2419(14) 0.3985(2) -0.0612(12) 0.069(3) Uani 1 1 d . . . . .
H17A H 0.282387 0.414983 0.022224 0.104 Uiso 1 1 calc R U . . .
H17B H 0.151314 0.387199 -0.034095 0.104 Uiso 1 1 calc R U . . .
H17C H 0.199656 0.407489 -0.174942 0.104 Uiso 1 1 calc R U . . .
C18 C 0.5312(16) 0.3919(3) -0.0885(11) 0.078(4) Uani 1 1 d . . . . .
H18A H 0.56325 0.409946 -0.013875 0.117 Uiso 1 1 calc R U . . .
H18B H 0.50141 0.398633 -0.207215 0.117 Uiso 1 1 calc R U . . .
H18C H 0.625592 0.377488 -0.065615 0.117 Uiso 1 1 calc R U . . .
C19 C 0.2807(7) 0.30683(14) 0.0306(8) 0.0225(13) Uani 1 1 d . . . . .
C20 C 0.1396(8) 0.31463(17) 0.0751(9) 0.0323(15) Uani 1 1 d . . . . .
H20 H 0.144878 0.330023 0.158576 0.039 Uiso 1 1 calc R U . . .
C21 C -0.0102(9) 0.2998(2) -0.0033(10) 0.0424(19) Uani 1 1 d . . . . .
H21 H -0.108126 0.304885 0.02727 0.051 Uiso 1 1 calc R U . . .
C22 C -0.0177(11) 0.2777(2) -0.1251(11) 0.051(2) Uani 1 1 d . . . . .
H22 H -0.121129 0.267865 -0.180101 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1242(12) 0.2700(2) -0.1672(11) 0.051(2) Uani 1 1 d . . . . .
H23 H 0.118423 0.254582 -0.250918 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2770(9) 0.28433(17) -0.0886(9) 0.0367(17) Uani 1 1 d . . . . .
H24 H 0.375729 0.278762 -0.116435 0.044 Uiso 1 1 calc R U . . .
N4 N 0.4351(7) 0.36193(13) 0.1161(6) 0.0262(12) Uani 1 1 d . . . . .
O1 O 0.8353(7) 0.43311(14) 0.2725(6) 0.0472(14) Uani 1 1 d . . . . .
O2 O 0.5868(6) 0.31489(13) 0.0429(6) 0.0399(13) Uani 1 1 d . . . . .
N1 N 0.7429(7) 0.38779(13) 0.4222(7) 0.0289(12) Uani 1 1 d . . . . .
N2 N 0.5514(7) 0.42906(13) 0.3336(7) 0.0298(12) Uani 1 1 d . . . . .
N3 N 0.5179(7) 0.32337(12) 0.3269(7) 0.0258(12) Uani 1 1 d . . . . .
S1 S 0.7419(2) 0.42341(4) 0.38533(19) 0.0262(4) Uani 1 1 d . . . . .
S2 S 0.47261(18) 0.32651(4) 0.13023(19) 0.0228(3) Uani 1 1 d . . . . .
Sn1 Sn 0.47694(5) 0.37646(2) 0.38203(5) 0.02385(14) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.477(9) . ?
C1 C2 1.507(11) . ?
C1 C3 1.513(12) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 N2 1.469(9) . ?
C4 C5 1.510(11) . ?
C4 C6 1.519(11) . ?
C4 H4 1 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C12 1.371(10) . ?
C7 C8 1.379(9) . ?
C7 S1 1.779(6) . ?
C8 C9 1.396(11) . ?
C8 H8 0.95 . ?
C9 C10 1.361(15) . ?
C9 H9 0.95 . ?
C10 C11 1.347(14) . ?
C10 H10 0.95 . ?
C11 C12 1.387(11) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 N3 1.473(9) . ?
C13 C15 1.507(11) . ?
C13 C14 1.513(10) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C18 1.485(12) . ?
C16 N4 1.495(8) . ?
C16 C17 1.521(13) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.376(9) . ?
C19 C24 1.378(9) . ?
C19 S2 1.786(6) . ?
C20 C21 1.384(10) . ?
C20 H20 0.95 . ?
C21 C22 1.375(12) . ?
C21 H21 0.95 . ?
C22 C23 1.371(13) . ?
C22 H22 0.95 . ?
C23 C24 1.395(11) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
N4 S2 1.563(6) . ?
N4 Sn1 2.208(5) . ?
O1 S1 1.442(5) . ?
O2 S2 1.445(5) . ?
N1 S1 1.572(6) . ?
N1 Sn1 2.202(5) . ?
N2 S1 1.539(6) . ?
N2 Sn1 2.426(5) . ?
N3 S2 1.558(5) . ?
N3 Sn1 2.389(5) . ?

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 C1 C2 110.8(6) . . ?
N1 C1 C3 109.2(6) . . ?
C2 C1 C3 112.6(8) . . ?
N1 C1 H1 108 . . ?
C2 C1 H1 108 . . ?
C3 C1 H1 108 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C5 109.4(6) . . ?
N2 C4 C6 111.5(7) . . ?
C5 C4 C6 112.2(7) . . ?
N2 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
C6 C4 H4 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 120.6(6) . . ?
C12 C7 S1 118.9(5) . . ?
C8 C7 S1 120.4(5) . . ?
C7 C8 C9 118.1(8) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.0(8) . . ?
C7 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
N3 C13 C15 108.5(6) . . ?
N3 C13 C14 111.6(6) . . ?
C15 C13 C14 111.7(6) . . ?
N3 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 N4 110.3(6) . . ?
C18 C16 C17 113.1(8) . . ?
N4 C16 C17 106.7(7) . . ?
C18 C16 H16 108.9 . . ?
N4 C16 H16 108.9 . . ?
C17 C16 H16 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.6(6) . . ?
C20 C19 S2 118.9(5) . . ?
C24 C19 S2 119.6(5) . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.2(7) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C16 N4 S2 118.5(5) . . ?
C16 N4 Sn1 137.8(5) . . ?
S2 N4 Sn1 103.7(3) . . ?
C1 N1 S1 117.9(5) . . ?
C1 N1 Sn1 137.8(5) . . ?
S1 N1 Sn1 104.0(3) . . ?
C4 N2 S1 120.5(5) . . ?
C4 N2 Sn1 138.9(5) . . ?
S1 N2 Sn1 95.7(3) . . ?
C13 N3 S2 119.4(4) . . ?
C13 N3 Sn1 139.5(4) . . ?
S2 N3 Sn1 96.3(3) . . ?
O1 S1 N2 119.1(3) . . ?
O1 S1 N1 116.0(3) . . ?
N2 S1 N1 99.0(3) . . ?
O1 S1 C7 104.3(3) . . ?
N2 S1 C7 110.6(3) . . ?
N1 S1 C7 107.6(3) . . ?
O2 S2 N3 119.7(3) . . ?
O2 S2 N4 116.9(3) . . ?
N3 S2 N4 98.3(3) . . ?
O2 S2 C19 103.8(3) . . ?
N3 S2 C19 110.2(3) . . ?
N4 S2 C19 107.6(3) . . ?
N1 Sn1 N4 94.0(2) . . ?
N1 Sn1 N3 92.78(19) . . ?
N4 Sn1 N3 61.69(19) . . ?
N1 Sn1 N2 61.2(2) . . ?
N4 Sn1 N2 94.42(19) . . ?
N3 Sn1 N2 144.57(19) . . ?

