# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_765r
_database_code_depnum_ccdc_archive 'CCDC 2003704'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 B N2 Sn'
_chemical_formula_weight         561.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   14.6278(17)
_cell_length_b                   13.3165(15)
_cell_length_c                   14.9311(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.563(2)
_cell_angle_gamma                90
_cell_volume                     2704.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4472
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      21.76
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   'bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12809
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4780
_reflns_number_gt                4468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4780
_refine_ls_number_parameters     332
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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 0.4135(6) 0.1689(5) -0.0035(6) 0.0549(17) Uani 1 1 d . . . . .
B1 B 1.0535(9) 0.2390(10) 0.2250(11) 0.092(3) Uani 1 1 d D . . . .
H10A H 1.042(10) 0.283(6) 0.164(4) 0.19(7) Uiso 1 1 d D . . . .
H10B H 1.099(6) 0.176(5) 0.229(6) 0.11(4) Uiso 1 1 d D . . . .
H10C H 1.077(8) 0.281(6) 0.289(3) 0.13(4) Uiso 1 1 d D . . . .
N1 N 0.5983(6) 0.1215(5) 0.1802(6) 0.0744(18) Uani 1 1 d D . . . .
H1 H 0.629(6) 0.133(7) 0.2417(19) 0.09(3) Uiso 1 1 d D . . . .
C2 C 0.4490(6) 0.0762(6) 0.0415(6) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.9496(8) 0.1919(4) 0.2134(7) 0.066(2) Uani 1 1 d . . . . .
C13 C 0.8561(6) 0.0590(6) 0.2422(6) 0.0675(19) Uani 1 1 d . . . . .
H13 H 0.855775 -0.003720 0.269437 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4286(7) -0.0102(6) -0.0140(8) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.450630 -0.071936 0.015063 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3771(8) -0.0060(7) -0.1099(9) 0.084(3) Uani 1 1 d . . . . .
H4 H 0.365415 -0.064713 -0.146148 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3421(8) 0.0826(7) -0.1539(8) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.306080 0.084828 -0.219804 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3606(8) 0.1699(6) -0.0996(7) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.336183 0.230556 -0.129664 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6733(7) 0.0556(7) 0.1731(8) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.650763 0.026600 0.109040 0.095 Uiso 1 1 calc R U . . .
H8B H 0.682997 0.001056 0.218752 0.095 Uiso 1 1 calc R U . . .
C7 C 0.5044(7) 0.0711(6) 0.1497(7) 0.072(2) Uani 1 1 d . . . . .
H7A H 0.464551 0.101382 0.181894 0.087 Uiso 1 1 calc R U . . .
H7B H 0.514764 0.001238 0.169156 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7693(6) 0.1063(6) 0.1920(5) 0.0618(18) Uani 1 1 d . . . . .
C14 C 0.3061(5) 0.3957(5) -0.0058(5) 0.0524(16) Uani 1 1 d . . . . .
C12 C 0.9445(6) 0.1046(6) 0.2524(6) 0.068(2) Uani 1 1 d . . . . .
H12 H 1.002717 0.072110 0.288387 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8647(7) 0.2392(7) 0.1658(7) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.866610 0.302153 0.139475 0.095 Uiso 1 1 calc R U . . .
C10 C 0.7764(8) 0.1988(6) 0.1546(8) 0.081(3) Uani 1 1 d . . . . .
H10 H 0.719393 0.234343 0.120997 0.097 Uiso 1 1 calc R U . . .
C15 C 0.2144(6) 0.3535(6) -0.0319(6) 0.0635(18) Uani 1 1 d . . . . .
H15 H 0.208810 0.285518 -0.020439 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1301(6) 0.4099(6) -0.0750(6) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.068618 0.379781 -0.092485 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1372(6) 0.5098(7) -0.0916(6) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.080946 0.548211 -0.120625 0.084 Uiso 1 1 calc R U . . .
C20 C 0.4396(6) 0.3033(4) 0.2142(6) 0.0543(17) Uani 1 1 d . . . . .
C19 C 0.3120(6) 0.4951(6) -0.0238(6) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.373516 0.524787 -0.008105 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2289(7) 0.5527(6) -0.0649(7) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.234742 0.621014 -0.074617 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5195(7) 0.3290(6) 0.2928(7) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.578142 0.346652 0.285987 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5128(10) 0.3287(7) 0.3843(7) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.566536 0.347401 0.438320 0.103 Uiso 1 1 calc R U . . .
C23 C 0.4281(13) 0.3013(7) 0.3932(11) 0.081(4) Uani 1 1 d . . . . .
H23 H 0.424454 0.300439 0.454049 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3479(9) 0.2749(7) 0.3159(8) 0.083(3) Uani 1 1 d . . . . .
H24 H 0.290057 0.255666 0.323469 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7109(6) 0.4971(9) 0.0415(9) 0.092(3) Uani 1 1 d . . . . .
H29 H 0.763141 0.532638 0.035742 0.111 Uiso 1 1 calc R U . . .
C30 C 0.6711(7) 0.5276(7) 0.1060(8) 0.086(3) Uani 1 1 d . . . . .
H30 H 0.695279 0.584228 0.143680 0.103 Uiso 1 1 calc R U . . .
C31 C 0.5934(6) 0.4730(6) 0.1153(7) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.565893 0.493679 0.159400 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6750(7) 0.4147(8) -0.0151(8) 0.085(3) Uani 1 1 d . . . . .
H28 H 0.702072 0.394763 -0.059644 0.102 Uiso 1 1 calc R U . . .
C27 C 0.5981(6) 0.3613(7) -0.0056(6) 0.0656(19) Uani 1 1 d . . . . .
H27 H 0.573656 0.305386 -0.044385 0.079 Uiso 1 1 calc R U . . .
C26 C 0.5572(5) 0.3889(5) 0.0597(5) 0.0557(17) Uani 1 1 d . . . . .
C25 C 0.3538(7) 0.2770(6) 0.2281(7) 0.0661(19) Uani 1 1 d . . . . .
H25 H 0.298406 0.260302 0.174763 0.079 Uiso 1 1 calc R U . . .
Sn1 Sn 0.43582(3) 0.30880(3) 0.06973(3) 0.05180(17) 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 C6 1.356(13) . ?
C1 C2 1.410(11) . ?
C1 Sn1 2.124(7) . ?
B1 N2 1.593(15) . ?
B1 H10A 1.047(15) . ?
B1 H10B 1.053(15) . ?
B1 H10C 1.051(15) . ?
N1 C8 1.439(12) . ?
N1 C7 1.443(11) . ?
N1 H1 0.876(15) . ?
C2 C3 1.386(11) . ?
C2 C7 1.519(13) . ?
N2 C12 1.315(11) . ?
N2 C11 1.339(13) . ?
C13 C9 1.368(11) . ?
C13 C12 1.386(12) . ?
C13 H13 0.9300 . ?
C3 C4 1.352(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.488(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.371(11) . ?
C14 C19 1.360(10) . ?
C14 C15 1.372(10) . ?
C14 Sn1 2.154(7) . ?
C12 H12 0.9300 . ?
C11 C10 1.352(14) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C15 C16 1.385(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(12) . ?
C17 H17 0.9300 . ?
C20 C21 1.362(12) . ?
C20 C25 1.390(12) . ?
C20 Sn1 2.138(8) . ?
C19 C18 1.377(12) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C21 C22 1.406(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.346(13) . ?
C24 H24 0.9300 . ?
C29 C30 1.358(16) . ?
C29 C28 1.366(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(12) . ?
C30 H30 0.9300 . ?
C31 C26 1.379(11) . ?
C31 H31 0.9300 . ?
C28 C27 1.381(12) . ?
C28 H28 0.9300 . ?
C27 C26 1.369(11) . ?
C27 H27 0.9300 . ?
C26 Sn1 2.123(7) . ?
C25 H25 0.9300 . ?

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
C6 C1 C2 118.7(7) . . ?
C6 C1 Sn1 117.1(6) . . ?
C2 C1 Sn1 124.2(6) . . ?
N2 B1 H10A 107(8) . . ?
N2 B1 H10B 105(6) . . ?
H10A B1 H10B 113(2) . . ?
N2 B1 H10C 106(7) . . ?
H10A B1 H10C 113(2) . . ?
H10B B1 H10C 112(2) . . ?
C8 N1 C7 110.9(7) . . ?
C8 N1 H1 94(7) . . ?
C7 N1 H1 118(7) . . ?
C3 C2 C1 118.8(8) . . ?
C3 C2 C7 120.8(7) . . ?
C1 C2 C7 120.4(7) . . ?
C12 N2 C11 117.3(9) . . ?
C12 N2 B1 120.4(10) . . ?
C11 N2 B1 122.3(8) . . ?
C9 C13 C12 120.0(8) . . ?
C9 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.2(10) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 121.6(9) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 C8 C9 113.7(7) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C7 C2 112.9(7) . . ?
N1 C7 H7A 109.0 . . ?
C2 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C13 C9 C10 116.2(8) . . ?
C13 C9 C8 121.1(7) . . ?
C10 C9 C8 122.5(8) . . ?
C19 C14 C15 118.0(7) . . ?
C19 C14 Sn1 121.2(5) . . ?
C15 C14 Sn1 120.6(5) . . ?
N2 C12 C13 122.8(8) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
N2 C11 C10 122.4(9) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C10 C9 121.3(9) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C14 C15 C16 121.4(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.0(8) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C21 C20 C25 118.1(8) . . ?
C21 C20 Sn1 123.8(7) . . ?
C25 C20 Sn1 118.0(6) . . ?
C14 C19 C18 121.3(8) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C21 C22 119.5(10) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.8(11) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 118.6(10) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C30 C29 C28 120.7(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.4(10) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 120.6(9) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C29 C28 C27 119.5(10) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C26 C27 C28 121.3(9) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C26 C31 118.4(7) . . ?
C27 C26 Sn1 120.7(6) . . ?
C31 C26 Sn1 120.8(6) . . ?
C24 C25 C20 122.3(9) . . ?
C24 C25 H25 118.8 . . ?
C20 C25 H25 118.8 . . ?
C26 Sn1 C1 112.3(3) . . ?
C26 Sn1 C20 112.1(3) . . ?
C1 Sn1 C20 115.6(3) . . ?
C26 Sn1 C14 107.0(3) . . ?
C1 Sn1 C14 105.2(3) . . ?
C20 Sn1 C14 103.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(11) . . . . ?
Sn1 C1 C2 C3 179.3(5) . . . . ?
C6 C1 C2 C7 -177.1(8) . . . . ?
Sn1 C1 C2 C7 2.2(10) . . . . ?
C1 C2 C3 C4 1.2(11) . . . . ?
C7 C2 C3 C4 178.2(8) . . . . ?
C2 C3 C4 C5 -1.5(14) . . . . ?
C3 C4 C5 C6 0.7(15) . . . . ?
C2 C1 C6 C5 -0.8(13) . . . . ?
Sn1 C1 C6 C5 179.9(7) . . . . ?
C4 C5 C6 C1 0.5(15) . . . . ?
C7 N1 C8 C9 172.9(7) . . . . ?
C8 N1 C7 C2 -85.6(9) . . . . ?
C3 C2 C7 N1 116.0(8) . . . . ?
C1 C2 C7 N1 -67.0(10) . . . . ?
C12 C13 C9 C10 -0.4(12) . . . . ?
C12 C13 C9 C8 175.0(8) . . . . ?
N1 C8 C9 C13 141.3(8) . . . . ?
N1 C8 C9 C10 -43.6(13) . . . . ?
C11 N2 C12 C13 3.1(14) . . . . ?
B1 N2 C12 C13 -178.1(9) . . . . ?
C9 C13 C12 N2 -1.9(13) . . . . ?
C12 N2 C11 C10 -2.2(16) . . . . ?
B1 N2 C11 C10 179.0(11) . . . . ?
N2 C11 C10 C9 0.1(17) . . . . ?
C13 C9 C10 C11 1.2(14) . . . . ?
C8 C9 C10 C11 -174.1(10) . . . . ?
C19 C14 C15 C16 -0.3(13) . . . . ?
Sn1 C14 C15 C16 175.8(6) . . . . ?
C14 C15 C16 C17 -0.4(13) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C15 C14 C19 C18 1.5(13) . . . . ?
Sn1 C14 C19 C18 -174.5(7) . . . . ?
C16 C17 C18 C19 1.4(13) . . . . ?
C14 C19 C18 C17 -2.1(14) . . . . ?
C25 C20 C21 C22 -0.4(11) . . . . ?
Sn1 C20 C21 C22 176.2(6) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C21 C22 C23 C24 -0.8(14) . . . . ?
C22 C23 C24 C25 -0.4(14) . . . . ?
C28 C29 C30 C31 0.9(16) . . . . ?
C29 C30 C31 C26 0.0(14) . . . . ?
C30 C29 C28 C27 -0.8(15) . . . . ?
C29 C28 C27 C26 -0.2(13) . . . . ?
C28 C27 C26 C31 1.1(12) . . . . ?
C28 C27 C26 Sn1 177.8(6) . . . . ?
C30 C31 C26 C27 -1.0(12) . . . . ?
C30 C31 C26 Sn1 -177.7(7) . . . . ?
C23 C24 C25 C20 1.4(14) . . . . ?
C21 C20 C25 C24 -0.9(12) . . . . ?
Sn1 C20 C25 C24 -177.7(7) . . . . ?

_refine_diff_density_max         1.068
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_779r
_database_code_depnum_ccdc_archive 'CCDC 2003707'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H56 O4 Sn2'
_chemical_formula_weight         1090.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.844(2)
_cell_length_b                   18.861(4)
_cell_length_c                   14.068(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.167(4)
_cell_angle_gamma                90
_cell_volume                     2481.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5991
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.055
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24041
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4423
_reflns_number_gt                3759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+1.2546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4423
_refine_ls_number_parameters     335
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.45234(2) 0.10061(2) 0.66835(2) 0.02899(11) Uani 1 1 d . . . . .
C1 C 0.2700(4) 0.11443(18) 0.5377(3) 0.0309(8) Uani 1 1 d . . . . .
C3 C 0.0979(4) 0.1829(2) 0.4096(3) 0.0470(10) Uani 1 1 d . . . . .
H3 H 0.065086 0.226602 0.380898 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2219(4) 0.1798(2) 0.4920(3) 0.0377(9) Uani 1 1 d . . . . .
C6 C 0.1926(4) 0.0539(2) 0.4971(3) 0.0359(8) Uani 1 1 d . . . . .
H6 H 0.222722 0.010046 0.526380 0.043 Uiso 1 1 calc R U . . .
C5 C 0.0711(4) 0.0575(2) 0.4138(3) 0.0449(10) Uani 1 1 d . . . . .
H5 H 0.021844 0.016362 0.387230 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0239(4) 0.1224(3) 0.3706(3) 0.0502(11) Uani 1 1 d . . . . .
H4 H -0.057781 0.125061 0.315187 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3003(4) 0.2479(2) 0.5235(3) 0.0489(10) Uani 1 1 d . . . . .
H7 H 0.232902 0.287134 0.517341 0.059 Uiso 1 1 calc R U . . .
O1 O 0.3979(3) 0.24519(14) 0.6211(2) 0.0475(7) Uani 1 1 d . . . . .
O2 O 0.3889(4) 0.2599(2) 0.4616(2) 0.0808(12) Uani 1 1 d . . . . .
C10 C 0.4178(4) 0.13566(18) 0.8038(3) 0.0311(8) Uani 1 1 d . . . . .
C16 C 0.6554(4) 0.12814(18) 0.6532(3) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.4739(4) -0.01248(19) 0.6929(3) 0.0318(8) Uani 1 1 d . . . . .
C17 C 0.6747(4) 0.1293(2) 0.5596(3) 0.0371(8) Uani 1 1 d . . . . .
H17 H 0.596100 0.123623 0.502679 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3163(4) 0.18646(18) 0.8074(3) 0.0324(8) Uani 1 1 d . . . . .
H15 H 0.261940 0.208348 0.748551 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4971(4) 0.10454(18) 0.8943(3) 0.0360(9) Uani 1 1 d . . . . .
H11 H 0.564984 0.070243 0.894207 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8098(4) 0.13878(19) 0.5496(3) 0.0409(9) Uani 1 1 d . . . . .
H18 H 0.821032 0.139585 0.486377 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9098(4) 0.1466(2) 0.7272(3) 0.0421(9) Uani 1 1 d . . . . .
H20 H 0.988588 0.152490 0.783999 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2954(4) 0.20465(19) 0.8966(3) 0.0376(8) Uani 1 1 d . . . . .
H14 H 0.225770 0.237937 0.896809 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7743(4) 0.13722(19) 0.7364(3) 0.0367(8) Uani 1 1 d . . . . .
H21 H 0.763405 0.137086 0.799770 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3758(4) -0.05233(19) 0.7237(3) 0.0378(9) Uani 1 1 d . . . . .
H27 H 0.296210 -0.029847 0.732091 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3935(5) -0.1243(2) 0.7422(3) 0.0460(10) Uani 1 1 d . . . . .
H26 H 0.326129 -0.149893 0.762032 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6130(5) -0.1203(2) 0.7018(3) 0.0481(11) Uani 1 1 d . . . . .
H24 H 0.693392 -0.142996 0.695031 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3758(4) 0.1744(2) 0.9856(3) 0.0419(9) Uani 1 1 d . . . . .
H13 H 0.362352 0.187858 1.045670 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5936(4) -0.0484(2) 0.6826(3) 0.0392(9) Uani 1 1 d . . . . .
H23 H 0.661148 -0.023255 0.662437 0.047 Uiso 1 1 calc R U . . .
C19 C 0.9269(4) 0.1470(2) 0.6337(3) 0.0436(9) Uani 1 1 d . . . . .
H19 H 1.017395 0.152829 0.627188 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4770(4) 0.1236(2) 0.9841(3) 0.0426(9) Uani 1 1 d . . . . .
H12 H 0.531367 0.102341 1.043414 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5130(5) -0.1580(2) 0.7308(3) 0.0502(11) Uani 1 1 d . . . . .
H25 H 0.525493 -0.206451 0.742918 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5063(5) 0.2956(2) 0.6219(3) 0.0552(12) Uani 1 1 d . . . . .
H8A H 0.600333 0.277334 0.657998 0.066 Uiso 1 1 calc R U . . .
H8B H 0.491270 0.339664 0.652863 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4916(6) 0.3067(3) 0.5144(4) 0.0651(13) Uani 1 1 d . . . . .
H9A H 0.462769 0.355066 0.494717 0.078 Uiso 1 1 calc R U . . .
H9B H 0.581752 0.297521 0.502309 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6573(10) 0.4972(5) 0.3912(8) 0.058(3) Uani 0.5 1 d D U P A -1
H34A H 0.753861 0.494752 0.435105 0.087 Uiso 0.5 1 calc R U P A -1
H34B H 0.646249 0.538439 0.349433 0.087 Uiso 0.5 1 calc R U P A -1
H34C H 0.636029 0.455506 0.350139 0.087 Uiso 0.5 1 calc R U P A -1
C28 C 0.5570(10) 0.5019(4) 0.4519(7) 0.0431(19) Uani 0.5 1 d D U P A -1
C29 C 0.6031(12) 0.4911(6) 0.5545(7) 0.047(2) Uani 0.5 1 d D U P A -1
H29 H 0.697956 0.479090 0.586687 0.057 Uiso 0.5 1 calc R U P A -1
C30 C 0.5097(13) 0.4979(5) 0.6093(8) 0.059(2) Uani 0.5 1 d D U P A -1
H30 H 0.542193 0.491540 0.678318 0.071 Uiso 0.5 1 calc R U P A -1
C31 C 0.3690(13) 0.5142(5) 0.5623(8) 0.060(2) Uani 0.5 1 d D U P A -1
H31 H 0.305500 0.518979 0.598875 0.071 Uiso 0.5 1 calc R U P A -1
C32 C 0.3225(11) 0.5233(5) 0.4592(7) 0.051(2) Uani 0.5 1 d D U P A -1
H32 H 0.226954 0.533851 0.426824 0.061 Uiso 0.5 1 calc R U P A -1
C33 C 0.4150(10) 0.5171(6) 0.4047(8) 0.043(2) Uani 0.5 1 d D U P A -1
H33 H 0.382132 0.523097 0.335706 0.052 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C16 2.139(4) . ?
Sn1 C10 2.142(3) . ?
Sn1 C1 2.147(4) . ?
Sn1 C22 2.161(4) . ?
C1 C6 1.393(5) . ?
C1 C2 1.402(5) . ?
C3 C4 1.374(6) . ?
C3 C2 1.398(5) . ?
C3 H3 0.9300 . ?
C2 C7 1.493(6) . ?
C6 C5 1.391(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.380(6) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C7 O1 1.409(5) . ?
C7 O2 1.431(5) . ?
C7 H7 0.9800 . ?
O1 C8 1.427(5) . ?
O2 C9 1.373(6) . ?
C10 C15 1.397(5) . ?
C10 C11 1.398(5) . ?
C16 C21 1.384(5) . ?
C16 C17 1.388(5) . ?
C22 C27 1.395(5) . ?
C22 C23 1.405(5) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C15 C14 1.377(5) . ?
C15 H15 0.9300 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9300 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C20 C19 1.378(6) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C14 C13 1.379(5) . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C27 C26 1.383(5) . ?
C27 H27 0.9300 . ?
C26 C25 1.390(6) . ?
C26 H26 0.9300 . ?
C24 C25 1.376(6) . ?
C24 C23 1.385(5) . ?
C24 H24 0.9300 . ?
C13 C12 1.387(6) . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C8 C9 1.488(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C34 C28 1.496(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 C33 1.377(10) . ?
C28 C29 1.387(10) . ?
C29 C30 1.377(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?

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
C16 Sn1 C10 115.21(13) . . ?
C16 Sn1 C1 116.32(13) . . ?
C10 Sn1 C1 113.69(13) . . ?
C16 Sn1 C22 101.97(13) . . ?
C10 Sn1 C22 101.36(13) . . ?
C1 Sn1 C22 105.72(13) . . ?
C6 C1 C2 118.0(3) . . ?
C6 C1 Sn1 117.1(3) . . ?
C2 C1 Sn1 124.8(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 116.5(3) . . ?
C1 C2 C7 123.4(3) . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O1 C7 O2 103.8(3) . . ?
O1 C7 C2 113.0(3) . . ?
O2 C7 C2 108.2(3) . . ?
O1 C7 H7 110.5 . . ?
O2 C7 H7 110.5 . . ?
C2 C7 H7 110.5 . . ?
C7 O1 C8 105.4(3) . . ?
C9 O2 C7 104.9(3) . . ?
C15 C10 C11 117.3(3) . . ?
C15 C10 Sn1 123.9(3) . . ?
C11 C10 Sn1 118.8(3) . . ?
C21 C16 C17 118.1(3) . . ?
C21 C16 Sn1 121.1(3) . . ?
C17 C16 Sn1 120.4(3) . . ?
C27 C22 C23 117.2(3) . . ?
C27 C22 Sn1 122.6(3) . . ?
C23 C22 Sn1 120.2(3) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C21 C20 121.3(4) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C26 C27 C22 121.9(4) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
O1 C8 C9 104.4(3) . . ?
O1 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
O1 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
O2 C9 C8 106.4(4) . . ?
O2 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C28 C29 119.1(8) . . ?
C33 C28 C34 119.2(9) . . ?
C29 C28 C34 121.7(9) . . ?
C30 C29 C28 120.7(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.0(10) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.1(10) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 121.0(10) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 120.1(9) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C1 -1.9(6) . . . . ?
C4 C3 C2 C7 175.4(4) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
Sn1 C1 C2 C3 -177.2(3) . . . . ?
C6 C1 C2 C7 -175.6(3) . . . . ?
Sn1 C1 C2 C7 5.8(5) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
Sn1 C1 C6 C5 178.7(3) . . . . ?
C1 C6 C5 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C3 C2 C7 O1 163.1(3) . . . . ?
C1 C2 C7 O1 -19.8(5) . . . . ?
C3 C2 C7 O2 -82.5(4) . . . . ?
C1 C2 C7 O2 94.6(4) . . . . ?
O2 C7 O1 C8 35.7(4) . . . . ?
C2 C7 O1 C8 152.7(3) . . . . ?
O1 C7 O2 C9 -39.0(5) . . . . ?
C2 C7 O2 C9 -159.3(4) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
Sn1 C16 C17 C18 -172.3(3) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
Sn1 C10 C15 C14 177.4(3) . . . . ?
C15 C10 C11 C12 -0.5(5) . . . . ?
Sn1 C10 C11 C12 -178.3(3) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C10 C15 C14 C13 1.3(5) . . . . ?
C17 C16 C21 C20 -0.6(6) . . . . ?
Sn1 C16 C21 C20 172.1(3) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
Sn1 C22 C27 C26 -177.9(3) . . . . ?
C22 C27 C26 C25 0.7(6) . . . . ?
C15 C14 C13 C12 -1.5(6) . . . . ?
C25 C24 C23 C22 0.5(6) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
Sn1 C22 C23 C24 177.4(3) . . . . ?
C21 C20 C19 C18 0.5(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C14 C13 C12 C11 0.7(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C27 C26 C25 C24 0.2(6) . . . . ?
C7 O1 C8 C9 -19.3(5) . . . . ?
C7 O2 C9 C8 26.5(5) . . . . ?
O1 C8 C9 O2 -4.7(5) . . . . ?
C33 C28 C29 C30 -2.4(16) . . . . ?
C34 C28 C29 C30 177.9(9) . . . . ?
C28 C29 C30 C31 1.3(16) . . . . ?
C29 C30 C31 C32 0.2(15) . . . . ?
C30 C31 C32 C33 -0.7(14) . . . . ?
C31 C32 C33 C28 -0.4(15) . . . . ?
C29 C28 C33 C32 1.9(15) . . . . ?
C34 C28 C33 C32 -178.4(9) . . . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_043richy
_database_code_depnum_ccdc_archive 'CCDC 2003708'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H18 O Sn'
_chemical_formula_sum            'C25 H18 O Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         453.08
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.9881(6)
_cell_length_b                   15.2425(5)
_cell_length_c                   7.7375(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2003.56(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.25
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            28944
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             4967
_reflns_number_gt                4584
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0570
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     283
_refine_ls_number_restraints     8
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+1.5563P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1956 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(11)

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 2019.1-0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'Bruker APEX3 2019.1-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.73917(2) 0.61488(2) 0.47639(8) 0.02265(7) Uani d . . . 1 . .
C C1 0.8154(2) 0.5326(3) 0.3247(5) 0.0237(8) Uani d . . . 1 . .
C C2 0.7879(3) 0.4795(3) 0.1900(5) 0.0322(10) Uani d . . . 1 . .
C C3 0.8413(3) 0.4273(3) 0.0945(6) 0.0415(12) Uani d . . . 1 . .
H H3 0.822641 0.39169 0.002458 0.05 Uiso calc U . R 1 . .
C C4 0.9196(3) 0.4278(4) 0.1344(7) 0.0450(13) Uani d . . . 1 . .
H H4 0.955022 0.391403 0.071881 0.054 Uiso calc U . R 1 . .
C C5 0.9472(3) 0.4800(3) 0.2632(6) 0.0394(11) Uani d . . . 1 . .
H H5 1.001844 0.480726 0.2888 0.047 Uiso calc U . R 1 . .
C C6 0.8959(2) 0.5326(3) 0.3577(6) 0.0292(9) Uani d . . . 1 . .
H H6 0.916217 0.569139 0.446571 0.035 Uiso calc U . R 1 . .
C C8 0.6772(2) 0.7103(3) 0.3257(5) 0.0241(8) Uani d . . . 1 . .
C C9 0.7138(3) 0.7568(4) 0.1927(6) 0.0413(12) Uani d . . . 1 . .
C C10 0.6705(4) 0.8180(4) 0.0986(7) 0.0564(16) Uani d . . . 1 . .
H H10 0.695364 0.849604 0.007935 0.068 Uiso calc U . R 1 . .
C C11 0.5930(4) 0.8334(4) 0.1341(7) 0.0541(16) Uani d . . . 1 . .
H H11 0.564666 0.875818 0.069209 0.065 Uiso calc U . R 1 . .
C C12 0.5562(3) 0.7877(3) 0.2634(7) 0.0381(11) Uani d . . . 1 . .
H H12 0.502158 0.798091 0.287818 0.046 Uiso calc U . R 1 . .
C C13 0.5981(2) 0.7261(3) 0.3588(5) 0.0273(9) Uani d . . . 1 . .
H H13 0.572294 0.694352 0.447965 0.033 Uiso calc U . R 1 . .
C C14 0.8216(2) 0.6782(3) 0.6471(5) 0.0227(8) Uani d . . . 1 . .
C C15 0.8588(3) 0.7569(3) 0.6077(5) 0.0307(9) Uani d . . . 1 . .
H H15 0.845443 0.786766 0.503933 0.037 Uiso calc U . R 1 . .
C C16 0.9151(3) 0.7929(3) 0.7166(6) 0.0346(10) Uani d . . . 1 . .
H H16 0.940091 0.846525 0.686986 0.042 Uiso calc U . R 1 . .
C C17 0.9345(3) 0.7506(3) 0.8675(6) 0.0367(11) Uani d . . . 1 . .
H H17 0.973164 0.774863 0.942151 0.044 Uiso calc U . R 1 . .
C C18 0.8977(3) 0.6725(3) 0.9107(6) 0.0392(11) Uani d . . . 1 . .
H H18 0.911031 0.643131 1.015028 0.047 Uiso calc U . R 1 . .
C C19 0.8414(3) 0.6373(3) 0.8011(6) 0.0317(10) Uani d . . . 1 . .
H H19 0.815924 0.584055 0.832102 0.038 Uiso calc U . R 1 . .
C C20 0.6588(2) 0.5496(3) 0.6457(5) 0.0233(8) Uani d . . . 1 . .
C C21 0.6293(3) 0.5980(3) 0.7852(6) 0.0363(11) Uani d . . . 1 . .
C C22 0.5752(3) 0.5618(4) 0.8982(7) 0.0492(14) Uani d . . . 1 . .
H H22 0.556002 0.595316 0.992782 0.059 Uiso calc U . R 1 . .
C C23 0.5492(3) 0.4771(4) 0.8736(7) 0.0477(14) Uani d . . . 1 . .
H H23 0.511306 0.452712 0.950017 0.057 Uiso calc U . R 1 . .
C C24 0.5777(3) 0.4281(4) 0.7392(7) 0.0440(13) Uani d . . . 1 . .
H H24 0.560255 0.369375 0.723861 0.053 Uiso calc U . R 1 . .
C C25 0.6326(3) 0.4641(3) 0.6242(6) 0.0342(10) Uani d . . . 1 . .
H H25 0.652009 0.429833 0.530908 0.041 Uiso calc U . R 1 . .
O O1C 0.6638(16) 0.7269(17) 0.744(3) 0.039(6) Uani d U P . 0.13 A 3
C C7C 0.634(2) 0.672(2) 0.816(4) 0.031(7) Uani d U P . 0.13 A 3
H H1C 0.608362 0.689604 0.919088 0.037 Uiso calc U P R 0.13 A 3
O O1B 0.8332(9) 0.7267(11) 0.232(2) 0.025(3) Uani d . P . 0.18 B 2
C C7B 0.7829(13) 0.7562(14) 0.148(2) 0.020(4) Uani d . P . 0.18 B 2
H H7B 0.796211 0.781117 0.039548 0.024 Uiso calc U P R 0.18 B 2
O O1 0.6568(2) 0.5105(3) 0.2356(5) 0.0254(9) Uani d . P . 0.69 C 1
C C7 0.7076(3) 0.4770(4) 0.1471(7) 0.0245(12) Uani d . P . 0.69 C 1
H H7 0.692353 0.447647 0.044073 0.029 Uiso calc U P R 0.69 C 1


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C20 . 2.138(4) ?
Sn1 C8 . 2.141(4) ?
Sn1 C1 . 2.151(4) ?
Sn1 C14 . 2.153(4) ?
C1 C6 . 1.392(6) ?
C1 C2 . 1.399(6) ?
C2 C7 . 1.404(8) ?
C2 C3 . 1.415(7) ?
C3 C4 . 1.366(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.359(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.391(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C8 C13 . 1.389(6) ?
C8 C9 . 1.395(6) ?
C9 C7B . 1.22(2) ?
C9 C10 . 1.393(8) ?
C10 C11 . 1.364(9) ?
C10 H10 . 0.95 ?
C11 C12 . 1.371(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(6) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.387(6) ?
C14 C15 . 1.391(6) ?
C15 C16 . 1.387(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.374(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.386(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.386(6) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.386(6) ?
C20 C21 . 1.401(6) ?
C21 C7C . 1.16(3) ?
C21 C22 . 1.384(7) ?
C22 C23 . 1.377(8) ?
C22 H22 . 0.95 ?
C23 C24 . 1.370(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.401(7) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
O1C C7C . 1.13(4) ?
C7C H1C . 0.95 ?
O1B C7B . 1.16(2) ?
C7B H7B . 0.95 ?
O1 C7 . 1.215(7) ?
C7 H7 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 Sn1 C8 . . 109.66(16) ?
C20 Sn1 C1 . . 116.55(16) ?
C8 Sn1 C1 . . 113.25(16) ?
C20 Sn1 C14 . . 104.34(16) ?
C8 Sn1 C14 . . 110.44(16) ?
C1 Sn1 C14 . . 101.84(15) ?
C6 C1 C2 . . 117.7(4) ?
C6 C1 Sn1 . . 119.4(3) ?
C2 C1 Sn1 . . 122.9(3) ?
C1 C2 C7 . . 121.0(4) ?
C1 C2 C3 . . 120.0(4) ?
C7 C2 C3 . . 118.9(4) ?
C4 C3 C2 . . 120.2(5) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.3(5) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.5(5) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C1 . . 121.2(4) ?
C5 C6 H6 . . 119.4 ?
C1 C6 H6 . . 119.4 ?
C13 C8 C9 . . 118.6(4) ?
C13 C8 Sn1 . . 119.5(3) ?
C9 C8 Sn1 . . 121.9(3) ?
C7B C9 C10 . . 111.4(10) ?
C7B C9 C8 . . 129.1(10) ?
C10 C9 C8 . . 119.4(5) ?
C11 C10 C9 . . 121.3(5) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
C10 C11 C12 . . 120.0(5) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C11 C12 C13 . . 119.8(5) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C8 C13 C12 . . 121.0(4) ?
C8 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C19 C14 C15 . . 117.8(4) ?
C19 C14 Sn1 . . 118.9(3) ?
C15 C14 Sn1 . . 123.2(3) ?
C16 C15 C14 . . 121.4(4) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C17 C16 C15 . . 119.8(4) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.0(4) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C19 . . 119.7(4) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C14 . . 121.3(4) ?
C18 C19 H19 . . 119.4 ?
C14 C19 H19 . . 119.4 ?
C25 C20 C21 . . 118.2(4) ?
C25 C20 Sn1 . . 124.7(3) ?
C21 C20 Sn1 . . 117.1(3) ?
C7C C21 C22 . . 107.9(17) ?
C7C C21 C20 . . 130.3(17) ?
C22 C21 C20 . . 121.0(5) ?
C23 C22 C21 . . 120.0(5) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.2(5) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.2(5) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C20 C25 C24 . . 120.4(5) ?
C20 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
O1C C7C C21 . . 131.(3) ?
O1C C7C H1C . . 114.5 ?
C21 C7C H1C . . 114.5 ?
O1B C7B C9 . . 123.4(18) ?
O1B C7B H7B . . 118.3 ?
C9 C7B H7B . . 118.3 ?
O1 C7 C2 . . 123.0(5) ?
O1 C7 H7 . . 118.5 ?
C2 C7 H7 . . 118.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C7 . . . . -179.1(4) ?
Sn1 C1 C2 C7 . . . . -0.4(6) ?
C6 C1 C2 C3 . . . . 1.0(6) ?
Sn1 C1 C2 C3 . . . . 179.7(3) ?
C1 C2 C3 C4 . . . . 0.5(7) ?
C7 C2 C3 C4 . . . . -179.3(5) ?
C2 C3 C4 C5 . . . . -1.6(8) ?
C3 C4 C5 C6 . . . . 1.0(8) ?
C4 C5 C6 C1 . . . . 0.6(7) ?
C2 C1 C6 C5 . . . . -1.6(6) ?
Sn1 C1 C6 C5 . . . . 179.7(3) ?
C13 C8 C9 C7B . . . . 175.9(13) ?
Sn1 C8 C9 C7B . . . . -4.9(14) ?
C13 C8 C9 C10 . . . . 0.6(7) ?
Sn1 C8 C9 C10 . . . . 179.8(4) ?
C7B C9 C10 C11 . . . . -176.0(12) ?
C8 C9 C10 C11 . . . . 0.1(9) ?
C9 C10 C11 C12 . . . . -0.6(9) ?
C10 C11 C12 C13 . . . . 0.4(8) ?
C9 C8 C13 C12 . . . . -0.8(6) ?
Sn1 C8 C13 C12 . . . . 179.9(3) ?
C11 C12 C13 C8 . . . . 0.3(7) ?
C19 C14 C15 C16 . . . . 1.2(7) ?
Sn1 C14 C15 C16 . . . . -176.0(3) ?
C14 C15 C16 C17 . . . . -0.4(7) ?
C15 C16 C17 C18 . . . . -0.2(7) ?
C16 C17 C18 C19 . . . . 0.1(8) ?
C17 C18 C19 C14 . . . . 0.8(8) ?
C15 C14 C19 C18 . . . . -1.4(7) ?
Sn1 C14 C19 C18 . . . . 176.0(4) ?
C25 C20 C21 C7C . . . . -168.(2) ?
Sn1 C20 C21 C7C . . . . 10.(2) ?
C25 C20 C21 C22 . . . . -0.3(7) ?
Sn1 C20 C21 C22 . . . . 178.0(4) ?
C7C C21 C22 C23 . . . . 170.0(18) ?
C20 C21 C22 C23 . . . . -0.5(8) ?
C21 C22 C23 C24 . . . . 1.1(8) ?
C22 C23 C24 C25 . . . . -1.1(7) ?
C21 C20 C25 C24 . . . . 0.4(6) ?
Sn1 C20 C25 C24 . . . . -177.8(3) ?
C23 C24 C25 C20 . . . . 0.3(7) ?
C22 C21 C7C O1C . . . . -170.(4) ?
C20 C21 C7C O1C . . . . -1.(6) ?
C10 C9 C7B O1B . . . . 161.5(19) ?
C8 C9 C7B O1B . . . . -14.(3) ?
C1 C2 C7 O1 . . . . -9.8(8) ?
C3 C2 C7 O1 . . . . 170.1(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_753r
_database_code_depnum_ccdc_archive 'CCDC 2003705'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 N2 Sn'
_chemical_formula_weight         545.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.898(2)
_cell_length_b                   11.551(2)
_cell_length_c                   12.613(3)
_cell_angle_alpha                70.529(4)
_cell_angle_beta                 80.243(4)
_cell_angle_gamma                67.538(3)
_cell_volume                     1255.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    3899
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      22.37
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11831
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4367
_reflns_number_gt                3845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4367
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.60665(2) 0.12884(2) 0.22392(2) 0.03862(9) Uani 1 1 d . . . . .
N1 N 0.4297(3) 0.3048(2) 0.0502(2) 0.0413(6) Uani 1 1 d . . . . .
C1 C 0.7355(3) 0.1986(3) 0.0792(2) 0.0377(7) Uani 1 1 d . . . . .
C26 C 0.4883(3) 0.2766(3) 0.3050(2) 0.0379(7) Uani 1 1 d . . . . .
C2 C 0.6707(3) 0.3013(3) -0.0156(2) 0.0387(7) Uani 1 1 d . . . . .
C3 C 0.7553(4) 0.3516(3) -0.1043(3) 0.0471(8) Uani 1 1 d . . . . .
H3 H 0.710531 0.420478 -0.165703 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4836(3) 0.0111(3) 0.2241(3) 0.0412(7) Uani 1 1 d . . . . .
C10 C 0.2760(3) 0.3362(3) -0.1589(3) 0.0463(8) Uani 1 1 d . . . . .
H10 H 0.343849 0.251572 -0.136690 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8874(3) 0.1498(3) 0.0786(3) 0.0482(8) Uani 1 1 d . . . . .
H6 H 0.933856 0.082280 0.140087 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7758(3) -0.0143(3) 0.3368(3) 0.0425(7) Uani 1 1 d . . . . .
C9 C 0.2232(3) 0.4090(3) -0.0831(3) 0.0422(7) Uani 1 1 d . . . . .
C7 C 0.5115(3) 0.3523(3) -0.0240(3) 0.0444(8) Uani 1 1 d . . . . .
H7 H 0.469907 0.421912 -0.086086 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5526(4) 0.3581(3) 0.3183(3) 0.0490(8) Uani 1 1 d . . . . .
H27 H 0.647918 0.349106 0.289832 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8662(4) -0.1286(3) 0.3115(3) 0.0568(9) Uani 1 1 d . . . . .
H15 H 0.853916 -0.141573 0.245309 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2716(3) 0.3552(3) 0.0366(3) 0.0483(8) Uani 1 1 d . . . . .
H8A H 0.226480 0.424022 0.072715 0.058 Uiso 1 1 calc R U . . .
H8B H 0.234296 0.284975 0.076452 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4191(4) 0.0185(3) 0.1333(3) 0.0559(9) Uani 1 1 d . . . . .
H21 H 0.429279 0.077354 0.063891 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4792(4) 0.4523(3) 0.3726(3) 0.0588(9) Uani 1 1 d . . . . .
H28 H 0.524487 0.506329 0.379889 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1236(4) 0.5331(3) -0.1229(3) 0.0529(9) Uani 1 1 d . . . . .
H13 H 0.086077 0.587244 -0.076435 0.063 Uiso 1 1 calc R U . . .
N2 N 0.1308(3) 0.5075(3) -0.3042(3) 0.0657(8) Uani 1 1 d . . . . .
C4 C 0.9064(4) 0.2999(3) -0.1021(3) 0.0532(9) Uani 1 1 d . . . . .
H4 H 0.963224 0.333461 -0.161913 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2731(4) 0.3873(4) 0.4040(3) 0.0632(10) Uani 1 1 d . . . . .
H30 H 0.177698 0.397129 0.432629 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2288(4) 0.3882(4) -0.2658(3) 0.0568(9) Uani 1 1 d . . . . .
H11 H 0.267429 0.337333 -0.314848 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3470(4) 0.2938(3) 0.3497(3) 0.0545(9) Uani 1 1 d . . . . .
H31 H 0.300440 0.240376 0.342994 0.065 Uiso 1 1 calc R U . . .
C5 C 0.9713(4) 0.1995(4) -0.0117(3) 0.0561(9) Uani 1 1 d . . . . .
H5 H 1.072894 0.163906 -0.010571 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3399(4) 0.4657(4) 0.4156(3) 0.0603(10) Uani 1 1 d . . . . .
H29 H 0.290311 0.528418 0.452924 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3230(5) -0.1480(4) 0.2444(4) 0.0769(13) Uani 1 1 d . . . . .
H23 H 0.267434 -0.199635 0.251457 0.092 Uiso 1 1 calc R U . . .
C16 C 0.9729(4) -0.2228(4) 0.3815(3) 0.0704(11) Uani 1 1 d . . . . .
H16 H 1.032594 -0.298047 0.362152 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4699(4) -0.0813(3) 0.3254(3) 0.0566(9) Uani 1 1 d . . . . .
H25 H 0.516108 -0.090889 0.387710 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9920(4) -0.2065(4) 0.4796(3) 0.0716(12) Uani 1 1 d . . . . .
H17 H 1.064517 -0.270179 0.527231 0.086 Uiso 1 1 calc R U . . .
C24 C 0.3893(5) -0.1592(4) 0.3354(4) 0.0750(12) Uani 1 1 d . . . . .
H24 H 0.380093 -0.219317 0.404247 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3380(4) -0.0609(4) 0.1429(4) 0.0690(11) Uani 1 1 d . . . . .
H22 H 0.294515 -0.054516 0.080305 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7962(4) 0.0002(4) 0.4366(3) 0.0574(9) Uani 1 1 d . . . . .
H19 H 0.737126 0.075143 0.456597 0.069 Uiso 1 1 calc R U . . .
C18 C 0.9035(5) -0.0958(4) 0.5070(3) 0.0717(11) Uani 1 1 d . . . . .
H18 H 0.915540 -0.084590 0.574047 0.086 Uiso 1 1 calc R U . . .
C12 C 0.0797(4) 0.5770(4) -0.2307(3) 0.0629(10) Uani 1 1 d . . . . .
H12 H 0.009829 0.660436 -0.254431 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C26 2.135(3) . ?
Sn1 C20 2.144(3) . ?
Sn1 C1 2.150(3) . ?
Sn1 C14 2.165(3) . ?
N1 C7 1.254(4) . ?
N1 C8 1.464(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.408(4) . ?
C26 C31 1.383(4) . ?
C26 C27 1.385(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.465(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C20 C21 1.367(4) . ?
C20 C25 1.390(4) . ?
C10 C11 1.362(4) . ?
C10 C9 1.388(4) . ?
C10 H10 0.9300 . ?
C6 C5 1.388(4) . ?
C6 H6 0.9300 . ?
C14 C19 1.380(4) . ?
C14 C15 1.388(4) . ?
C9 C13 1.374(4) . ?
C9 C8 1.513(4) . ?
C7 H7 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C21 C22 1.398(5) . ?
C21 H21 0.9300 . ?
C28 C29 1.363(5) . ?
C28 H28 0.9300 . ?
C13 C12 1.367(5) . ?
C13 H13 0.9300 . ?
N2 C11 1.329(4) . ?
N2 C12 1.336(5) . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
C30 C29 1.362(5) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9300 . ?
C11 H11 0.9300 . ?
C31 H31 0.9300 . ?
C5 H5 0.9300 . ?
C29 H29 0.9300 . ?
C23 C24 1.362(6) . ?
C23 C22 1.365(6) . ?
C23 H23 0.9300 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9300 . ?
C25 C24 1.378(5) . ?
C25 H25 0.9300 . ?
C17 C18 1.363(5) . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C19 C18 1.382(5) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?

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
C26 Sn1 C20 112.50(11) . . ?
C26 Sn1 C1 111.65(11) . . ?
C20 Sn1 C1 122.64(11) . . ?
C26 Sn1 C14 105.60(11) . . ?
C20 Sn1 C14 100.27(11) . . ?
C1 Sn1 C14 101.22(11) . . ?
C7 N1 C8 120.2(3) . . ?
C6 C1 C2 117.0(3) . . ?
C6 C1 Sn1 121.0(2) . . ?
C2 C1 Sn1 121.9(2) . . ?
C31 C26 C27 116.5(3) . . ?
C31 C26 Sn1 122.5(2) . . ?
C27 C26 Sn1 120.9(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 C7 118.8(3) . . ?
C1 C2 C7 120.0(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C21 C20 C25 117.5(3) . . ?
C21 C20 Sn1 125.6(2) . . ?
C25 C20 Sn1 116.8(2) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C19 C14 C15 117.3(3) . . ?
C19 C14 Sn1 122.9(2) . . ?
C15 C14 Sn1 119.7(2) . . ?
C13 C9 C10 116.1(3) . . ?
C13 C9 C8 121.7(3) . . ?
C10 C9 C8 122.2(3) . . ?
N1 C7 C2 121.8(3) . . ?
N1 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N1 C8 C9 116.2(3) . . ?
N1 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C12 C13 C9 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
C11 N2 C12 115.7(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N2 C11 C10 123.8(3) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C30 C31 C26 122.0(3) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C24 C25 C20 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N2 C12 C13 124.1(3) . . ?
N2 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(4) . . . . ?
Sn1 C1 C2 C3 175.0(2) . . . . ?
C6 C1 C2 C7 176.3(3) . . . . ?
Sn1 C1 C2 C7 -8.0(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C7 C2 C3 C4 -175.9(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
Sn1 C1 C6 C5 -176.2(2) . . . . ?
C11 C10 C9 C13 -0.1(4) . . . . ?
C11 C10 C9 C8 179.6(3) . . . . ?
C8 N1 C7 C2 -177.6(3) . . . . ?
C3 C2 C7 N1 175.2(3) . . . . ?
C1 C2 C7 N1 -1.9(5) . . . . ?
C31 C26 C27 C28 -0.5(5) . . . . ?
Sn1 C26 C27 C28 -178.5(3) . . . . ?
C19 C14 C15 C16 -1.0(5) . . . . ?
Sn1 C14 C15 C16 -178.9(3) . . . . ?
C7 N1 C8 C9 29.7(4) . . . . ?
C13 C9 C8 N1 -126.0(3) . . . . ?
C10 C9 C8 N1 54.3(4) . . . . ?
C25 C20 C21 C22 2.2(5) . . . . ?
Sn1 C20 C21 C22 -178.5(2) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C10 C9 C13 C12 1.5(5) . . . . ?
C8 C9 C13 C12 -178.3(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C12 N2 C11 C10 0.6(5) . . . . ?
C9 C10 C11 N2 -0.9(5) . . . . ?
C29 C30 C31 C26 -0.6(6) . . . . ?
C27 C26 C31 C30 0.5(5) . . . . ?
Sn1 C26 C31 C30 178.5(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C1 C6 C5 C4 1.2(5) . . . . ?
C31 C30 C29 C28 0.6(6) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C21 C20 C25 C24 -2.6(5) . . . . ?
Sn1 C20 C25 C24 178.0(3) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C20 C25 C24 C23 1.1(6) . . . . ?
C24 C23 C22 C21 -1.4(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C15 C14 C19 C18 0.5(5) . . . . ?
Sn1 C14 C19 C18 178.3(3) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C14 C19 C18 C17 0.2(6) . . . . ?
C11 N2 C12 C13 0.9(6) . . . . ?
C9 C13 C12 N2 -2.0(6) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_767r
_database_code_depnum_ccdc_archive 'CCDC 2003706'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H29 N O4 Sn'
_chemical_formula_weight         646.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0636(15)
_cell_length_b                   11.6223(17)
_cell_length_c                   14.212(2)
_cell_angle_alpha                96.462(2)
_cell_angle_beta                 97.444(2)
_cell_angle_gamma                113.734(2)
_cell_volume                     1483.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8350
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.55
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14095
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5182
_reflns_number_gt                4906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+0.5984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5182
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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 1.0928(2) 0.0455(2) 0.72973(16) 0.0289(5) Uani 1 1 d . . . . .
C2 C 1.1873(2) 0.1567(2) 0.79580(16) 0.0302(5) Uani 1 1 d . . . . .
C3 C 1.3393(3) 0.1923(2) 0.81579(18) 0.0372(6) Uani 1 1 d . . . . .
H3 H 1.402046 0.267256 0.861403 0.045 Uiso 1 1 calc R U . . .
C4 C 1.3990(3) 0.1190(2) 0.76966(19) 0.0410(6) Uani 1 1 d . . . . .
H4 H 1.502702 0.144001 0.782905 0.049 Uiso 1 1 calc R U . . .
C5 C 1.3074(3) 0.0094(2) 0.70418(19) 0.0391(6) Uani 1 1 d . . . . .
H5 H 1.348236 -0.041279 0.672391 0.047 Uiso 1 1 calc R U . . .
C6 C 1.1555(3) -0.0272(2) 0.68461(18) 0.0344(5) Uani 1 1 d . . . . .
H6 H 1.093542 -0.103066 0.639636 0.041 Uiso 1 1 calc R U . . .
C7 C 1.1271(3) 0.2361(2) 0.84718(17) 0.0323(5) Uani 1 1 d . . . . .
H7 H 1.190573 0.305195 0.897429 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9301(2) 0.2795(2) 0.88166(16) 0.0288(5) Uani 1 1 d . . . . .
C9 C 0.8399(2) 0.3293(2) 0.83622(16) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.822242 0.320440 0.767920 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7753(2) 0.3921(2) 0.89059(17) 0.0316(5) Uani 1 1 d . . . . .
C11 C 0.7961(3) 0.4012(2) 0.99035(17) 0.0353(5) Uani 1 1 d . . . . .
H11 H 0.751138 0.443209 1.027421 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8828(3) 0.3485(2) 1.03516(17) 0.0357(5) Uani 1 1 d . . . . .
C13 C 0.9504(3) 0.2884(2) 0.98131(17) 0.0327(5) Uani 1 1 d . . . . .
H13 H 1.010653 0.253408 1.012723 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6866(3) 0.4504(2) 0.8382(2) 0.0382(6) Uani 1 1 d . . . . .
C15 C 0.5545(4) 0.5768(3) 0.8541(3) 0.0688(9) Uani 1 1 d . . . . .
H15A H 0.614587 0.634973 0.815737 0.103 Uiso 1 1 calc R U . . .
H15B H 0.529067 0.625355 0.904015 0.103 Uiso 1 1 calc R U . . .
H15C H 0.463706 0.512309 0.812084 0.103 Uiso 1 1 calc R U . . .
C16 C 0.9127(3) 0.3555(3) 1.1424(2) 0.0496(7) Uani 1 1 d . . . . .
C17 C 0.8817(5) 0.4388(4) 1.2918(2) 0.0963(15) Uani 1 1 d . . . . .
H17A H 0.827203 0.356589 1.310726 0.144 Uiso 1 1 calc R U . . .
H17B H 0.850104 0.502174 1.320167 0.144 Uiso 1 1 calc R U . . .
H17C H 0.987943 0.467536 1.314984 0.144 Uiso 1 1 calc R U . . .
C18 C 0.7788(2) -0.1915(2) 0.59001(17) 0.0303(5) Uani 1 1 d . . . . .
C19 C 0.7269(3) -0.2003(2) 0.49243(17) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.731249 -0.125702 0.469092 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6690(3) -0.3159(3) 0.42881(18) 0.0400(6) Uani 1 1 d . . . . .
H20 H 0.633431 -0.320145 0.362668 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6633(3) -0.4247(2) 0.46169(19) 0.0425(6) Uani 1 1 d . . . . .
H21 H 0.623614 -0.503910 0.418141 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7152(3) -0.4186(3) 0.5579(2) 0.0444(6) Uani 1 1 d . . . . .
H22 H 0.711915 -0.493460 0.580364 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7718(3) -0.3033(2) 0.62142(18) 0.0378(6) Uani 1 1 d . . . . .
H23 H 0.806626 -0.300007 0.687529 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7352(3) -0.0612(2) 0.80308(17) 0.0302(5) Uani 1 1 d . . . . .
C25 C 0.5820(3) -0.1143(3) 0.7816(2) 0.0409(6) Uani 1 1 d . . . . .
H25 H 0.532760 -0.135376 0.716200 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4989(3) -0.1376(3) 0.8542(2) 0.0551(8) Uani 1 1 d . . . . .
H26 H 0.393968 -0.173053 0.838176 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5689(4) -0.1090(3) 0.9492(2) 0.0558(8) Uani 1 1 d . . . . .
H27 H 0.512588 -0.123473 0.998875 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7191(4) -0.0599(3) 0.9717(2) 0.0592(9) Uani 1 1 d . . . . .
H28 H 0.767254 -0.041916 1.037244 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8026(3) -0.0360(3) 0.89965(19) 0.0465(7) Uani 1 1 d . . . . .
H29 H 0.907330 -0.001885 0.916546 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8113(2) 0.1139(2) 0.60886(15) 0.0267(5) Uani 1 1 d . . . . .
C31 C 0.9223(3) 0.2021(2) 0.57208(18) 0.0391(6) Uani 1 1 d . . . . .
H31 H 1.019098 0.205809 0.584292 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8951(3) 0.2854(3) 0.51767(19) 0.0456(6) Uani 1 1 d . . . . .
H32 H 0.972287 0.344146 0.492169 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7568(4) 0.2824(3) 0.50112(19) 0.0475(7) Uani 1 1 d . . . . .
H33 H 0.738066 0.339718 0.464588 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6459(3) 0.1974(3) 0.5369(2) 0.0537(8) Uani 1 1 d . . . . .
H34 H 0.550009 0.195903 0.525536 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6722(3) 0.1129(3) 0.5898(2) 0.0420(6) Uani 1 1 d . . . . .
H35 H 0.593380 0.053263 0.613507 0.050 Uiso 1 1 calc R U . . .
N1 N 0.9916(2) 0.21352(17) 0.82524(13) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.6605(2) 0.4410(2) 0.75261(15) 0.0535(5) Uani 1 1 d . . . . .
O2 O 0.6379(2) 0.51400(18) 0.89950(15) 0.0501(5) Uani 1 1 d . . . . .
O3 O 0.8516(2) 0.4242(2) 1.18707(13) 0.0611(6) Uani 1 1 d . . . . .
O4 O 0.9820(3) 0.3076(3) 1.18233(15) 0.0758(7) Uani 1 1 d . . . . .
Sn1 Sn 0.85855(2) -0.01371(2) 0.69020(2) 0.02755(6) 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 C6 1.391(3) . ?
C1 C2 1.401(3) . ?
C1 Sn1 2.148(2) . ?
C2 C3 1.394(3) . ?
C2 C7 1.471(3) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.268(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.390(3) . ?
C8 C9 1.390(3) . ?
C8 N1 1.409(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C14 1.496(3) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 C16 1.501(4) . ?
C13 H13 0.9500 . ?
C14 O1 1.193(3) . ?
C14 O2 1.343(3) . ?
C15 O2 1.452(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O4 1.182(4) . ?
C16 O3 1.342(4) . ?
C17 O3 1.456(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.394(3) . ?
C18 C23 1.399(3) . ?
C18 Sn1 2.156(2) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 C29 1.392(3) . ?
C24 Sn1 2.141(2) . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.386(3) . ?
C30 C31 1.386(3) . ?
C30 Sn1 2.139(2) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.0(2) . . ?
C6 C1 Sn1 118.52(17) . . ?
C2 C1 Sn1 123.44(16) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 118.9(2) . . ?
C1 C2 C7 120.5(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C7 C2 120.8(2) . . ?
N1 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 119.4(2) . . ?
C13 C8 N1 121.1(2) . . ?
C9 C8 N1 119.3(2) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 C14 122.1(2) . . ?
C9 C10 C14 117.7(2) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 C16 123.0(2) . . ?
C13 C12 C16 116.6(2) . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O1 C14 O2 123.8(2) . . ?
O1 C14 C10 124.7(2) . . ?
O2 C14 C10 111.5(2) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O3 124.4(3) . . ?
O4 C16 C12 124.5(3) . . ?
O3 C16 C12 111.1(3) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.7(2) . . ?
C19 C18 Sn1 121.23(17) . . ?
C23 C18 Sn1 121.07(17) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C25 C24 C29 117.4(2) . . ?
C25 C24 Sn1 119.90(17) . . ?
C29 C24 Sn1 122.63(18) . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 117.1(2) . . ?
C35 C30 Sn1 122.95(17) . . ?
C31 C30 Sn1 119.90(17) . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 121.3(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C7 N1 C8 120.81(19) . . ?
C14 O2 C15 114.8(2) . . ?
C16 O3 C17 113.8(3) . . ?
C30 Sn1 C24 114.15(8) . . ?
C30 Sn1 C1 110.96(8) . . ?
C24 Sn1 C1 116.16(9) . . ?
C30 Sn1 C18 105.00(8) . . ?
C24 Sn1 C18 104.24(9) . . ?
C1 Sn1 C18 104.97(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.5(3) . . . . ?
Sn1 C1 C2 C3 -177.68(17) . . . . ?
C6 C1 C2 C7 -178.8(2) . . . . ?
Sn1 C1 C2 C7 4.0(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C7 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
Sn1 C1 C6 C5 177.23(18) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C3 C2 C7 N1 173.9(2) . . . . ?
C1 C2 C7 N1 -7.7(3) . . . . ?
C13 C8 C9 C10 2.6(3) . . . . ?
N1 C8 C9 C10 178.50(19) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
C8 C9 C10 C14 176.5(2) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C14 C10 C11 C12 -178.1(2) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C10 C11 C12 C16 179.1(2) . . . . ?
C11 C12 C13 C8 -0.7(3) . . . . ?
C16 C12 C13 C8 -179.1(2) . . . . ?
C9 C8 C13 C12 -1.0(3) . . . . ?
N1 C8 C13 C12 -176.9(2) . . . . ?
C11 C10 C14 O1 -176.8(2) . . . . ?
C9 C10 C14 O1 4.3(4) . . . . ?
C11 C10 C14 O2 2.4(3) . . . . ?
C9 C10 C14 O2 -176.4(2) . . . . ?
C11 C12 C16 O4 177.2(3) . . . . ?
C13 C12 C16 O4 -4.4(4) . . . . ?
C11 C12 C16 O3 -3.3(3) . . . . ?
C13 C12 C16 O3 175.1(2) . . . . ?
C23 C18 C19 C20 0.6(3) . . . . ?
Sn1 C18 C19 C20 -176.88(17) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
Sn1 C18 C23 C22 177.38(19) . . . . ?
C29 C24 C25 C26 2.2(4) . . . . ?
Sn1 C24 C25 C26 -175.2(2) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C27 C28 C29 C24 0.1(4) . . . . ?
C25 C24 C29 C28 -1.8(4) . . . . ?
Sn1 C24 C29 C28 175.5(2) . . . . ?
C35 C30 C31 C32 -0.5(4) . . . . ?
Sn1 C30 C31 C32 179.07(19) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C31 C30 C35 C34 -0.5(4) . . . . ?
Sn1 C30 C35 C34 179.9(2) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C2 C7 N1 C8 172.4(2) . . . . ?
C13 C8 N1 C7 -50.1(3) . . . . ?
C9 C8 N1 C7 134.0(2) . . . . ?
O1 C14 O2 C15 -2.6(4) . . . . ?
C10 C14 O2 C15 178.2(2) . . . . ?
O4 C16 O3 C17 1.8(4) . . . . ?
C12 C16 O3 C17 -177.7(3) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_039richy
_database_code_depnum_ccdc_archive 'CCDC 2003709'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H52 Cl2 N4 Pd Sn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1267.75

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2544(7)
_cell_length_b                   17.3898(14)
_cell_length_c                   18.3621(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.750(3)
_cell_angle_gamma                90
_cell_volume                     2622.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9611
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.45
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            75729
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_full        29.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             7288
_reflns_number_gt                4540
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1335
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.928
_refine_ls_number_reflns         7288
_refine_ls_number_parameters     651
_refine_ls_number_restraints     2510
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+3.8800P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.758
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0017(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_computing_data_collection       'Bruker APEX3 2019.1-0'
_computing_cell_refinement       'Bruker APEX3 2019.1-0'
_computing_data_reduction        'Bruker APEX3 2019.1-0'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'Bruker APEX3 2019.1-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1A 1.0134(13) 0.5011(5) 0.4917(3) 0.0277(17) Uani d U P . 0.335 A 1
Pd Pd1B 0.975(2) 0.5102(13) 0.5153(11) 0.046(3) Uani d U P . 0.165 A 2
Cl Cl1A 0.8988(5) 0.5353(2) 0.5989(2) 0.0665(10) Uani d U P . 0.677(4) A 1
Cl Cl1B 0.8525(8) 0.5496(4) 0.6103(4) 0.0460(14) Uani d U P . 0.323(4) A 2
Sn Sn1 0.25162(14) 0.18565(7) 0.58983(8) 0.0491(2) Uani d U P . 0.677(4) A 1
Sn Sn1B 0.2337(3) 0.19431(13) 0.61434(15) 0.0433(5) Uani d U P . 0.323(4) A 2
C C1_1 0.3582(8) 0.2985(4) 0.6048(4) 0.0453(16) Uani d U P D 0.677(4) A 1
C C2_1 0.3281(7) 0.3570(4) 0.5542(3) 0.0545(16) Uani d U P D 0.677(4) A 1
H H2_1 0.253982 0.348337 0.512031 0.065 Uiso calc U P R 0.677(4) A 1
C C3_1 0.4030(7) 0.4277(4) 0.5637(4) 0.0551(16) Uani d U P D 0.677(4) A 1
H H3_1 0.382009 0.466816 0.527887 0.066 Uiso calc U P R 0.677(4) A 1
C C4_1 0.5090(8) 0.4414(4) 0.6256(4) 0.0590(18) Uani d U P D 0.677(4) A 1
H H4_1 0.559145 0.490359 0.632969 0.071 Uiso calc U P R 0.677(4) A 1
C C5_1 0.5412(11) 0.3845(5) 0.6760(7) 0.059(3) Uani d U P D 0.677(4) A 1
H H5_1 0.615199 0.393758 0.718155 0.071 Uiso calc U P R 0.677(4) A 1
C C6_1 0.4661(10) 0.3126(5) 0.6663(5) 0.053(2) Uani d U P D 0.677(4) A 1
H H6_1 0.48895 0.273422 0.701822 0.064 Uiso calc U P R 0.677(4) A 1
C C1_2 0.3491(15) 0.3030(7) 0.6376(7) 0.038(3) Uani d U P D 0.323(4) A 2
C C2_2 0.2576(13) 0.3700(6) 0.6379(6) 0.045(3) Uani d U P D 0.323(4) A 2
H H2_2 0.142801 0.367511 0.627042 0.054 Uiso calc U P R 0.323(4) A 2
C C3_2 0.3307(13) 0.4401(6) 0.6538(6) 0.047(3) Uani d U P D 0.323(4) A 2
H H3_2 0.266226 0.485377 0.654146 0.056 Uiso calc U P R 0.323(4) A 2
C C4_2 0.4973(13) 0.4446(8) 0.6690(8) 0.049(3) Uani d U P D 0.323(4) A 2
H H4_2 0.548176 0.492785 0.679992 0.058 Uiso calc U P R 0.323(4) A 2
C C5_2 0.5892(19) 0.3790(9) 0.6683(15) 0.051(4) Uani d U P D 0.323(4) A 2
H H5_2 0.704256 0.382321 0.677784 0.061 Uiso calc U P R 0.323(4) A 2
C C6_2 0.5170(16) 0.3078(10) 0.6538(12) 0.046(4) Uani d U P D 0.323(4) A 2
H H6_2 0.581993 0.262629 0.654955 0.055 Uiso calc U P R 0.323(4) A 2
N N2_3 0.8545(7) 0.4083(4) 0.4801(3) 0.0385(15) Uani d U P D 0.677(4) A 1
C C11_3 0.8297(8) 0.3596(4) 0.5343(4) 0.0396(17) Uani d U P D 0.677(4) A 1
H H11_3 0.88322 0.368748 0.581754 0.048 Uiso calc U P R 0.677(4) A 1
C C10_3 0.7286(8) 0.2962(4) 0.5234(4) 0.0432(18) Uani d U P D 0.677(4) A 1
H H10_3 0.713305 0.262361 0.562725 0.052 Uiso calc U P R 0.677(4) A 1
C C9_3 0.6501(9) 0.2829(4) 0.4543(4) 0.0422(18) Uani d U P D 0.677(4) A 1
C C13_3 0.6691(6) 0.3359(3) 0.3998(3) 0.0417(13) Uani d U P D 0.677(4) A 1
H H13_3 0.610125 0.330271 0.352913 0.05 Uiso calc U P R 0.677(4) A 1
C C12_3 0.7739(6) 0.3967(3) 0.4137(3) 0.0416(13) Uani d U P D 0.677(4) A 1
H H12_3 0.789784 0.431648 0.375262 0.05 Uiso calc U P R 0.677(4) A 1
N N2_4 0.8167(14) 0.4150(8) 0.5030(8) 0.041(3) Uani d U P D 0.323(4) A 2
C C11_4 0.8700(18) 0.3444(8) 0.5194(8) 0.044(4) Uani d U P D 0.323(4) A 2
H H11_4 0.979044 0.337109 0.540088 0.053 Uiso calc U P R 0.323(4) A 2
C C10_4 0.7694(15) 0.2818(8) 0.5068(9) 0.043(3) Uani d U P D 0.323(4) A 2
H H10_4 0.807619 0.231996 0.52118 0.052 Uiso calc U P R 0.323(4) A 2
C C9_4 0.6132(16) 0.2908(8) 0.4734(9) 0.039(3) Uani d U P D 0.323(4) A 2
C C13_4 0.5558(13) 0.3652(6) 0.4632(7) 0.048(3) Uani d U P D 0.323(4) A 2
H H13_4 0.445331 0.374077 0.445348 0.057 Uiso calc U P R 0.323(4) A 2
C C12_4 0.6593(13) 0.4262(7) 0.4789(7) 0.048(3) Uani d U P D 0.323(4) A 2
H H12_4 0.618934 0.477132 0.472531 0.058 Uiso calc U P R 0.323(4) A 2
C C1_5 0.052(3) 0.1798(14) 0.6880(11) 0.051(4) Uani d U P D 0.323(4) A 2
C C2_5 -0.010(3) 0.1067(13) 0.7005(10) 0.057(4) Uani d U P D 0.323(4) A 2
H H2_5 0.03843 0.06223 0.681546 0.068 Uiso calc U P R 0.323(4) A 2
C C3_5 -0.141(3) 0.0999(10) 0.7407(11) 0.048(3) Uani d U P D 0.323(4) A 2
H H3_5 -0.181752 0.05018 0.750289 0.058 Uiso calc U P R 0.323(4) A 2
C C4_5 -0.216(2) 0.1635(9) 0.7673(11) 0.046(3) Uani d U P D 0.323(4) A 2
H H4_5 -0.310475 0.157824 0.79267 0.055 Uiso calc U P R 0.323(4) A 2
C C5_5 -0.1519(18) 0.2361(9) 0.7565(10) 0.051(3) Uani d U P D 0.323(4) A 2
H H5_5 -0.200385 0.280421 0.775331 0.062 Uiso calc U P R 0.323(4) A 2
C C6_5 -0.017(2) 0.2432(12) 0.7183(14) 0.060(3) Uani d U P D 0.323(4) A 2
H H6_5 0.02869 0.292635 0.712589 0.072 Uiso calc U P R 0.323(4) A 2
C C1_6 0.0647(14) 0.1851(7) 0.6668(5) 0.053(2) Uani d U P D 0.677(4) A 1
C C2_6 -0.0331(14) 0.1222(7) 0.6784(5) 0.069(3) Uani d U P D 0.677(4) A 1
H H2_6 -0.0171 0.076023 0.652401 0.083 Uiso calc U P R 0.677(4) A 1
C C3_6 -0.1519(15) 0.1236(6) 0.7257(6) 0.066(3) Uani d U P D 0.677(4) A 1
H H3_6 -0.217047 0.079225 0.730623 0.079 Uiso calc U P R 0.677(4) A 1
C C4_6 -0.1777(12) 0.1880(6) 0.7657(6) 0.067(2) Uani d U P D 0.677(4) A 1
H H4_6 -0.251736 0.188377 0.802166 0.081 Uiso calc U P R 0.677(4) A 1
C C5_6 -0.0906(13) 0.2518(6) 0.7502(6) 0.077(3) Uani d U P D 0.677(4) A 1
H H5_6 -0.114867 0.299078 0.772522 0.093 Uiso calc U P R 0.677(4) A 1
C C6_6 0.0312(14) 0.2510(6) 0.7035(6) 0.067(2) Uani d U P D 0.677(4) A 1
H H6_6 0.091957 0.296373 0.696886 0.08 Uiso calc U P R 0.677(4) A 1
C C1_7 0.1107(11) 0.1668(5) 0.4862(4) 0.047(2) Uani d U P D 0.677(4) A 1
C C2_7 0.0977(10) 0.2192(5) 0.4288(4) 0.0640(19) Uani d U P D 0.677(4) A 1
H H2_7 0.156901 0.266129 0.433525 0.077 Uiso calc U P R 0.677(4) A 1
C C3_7 -0.0003(10) 0.2040(5) 0.3647(4) 0.0632(19) Uani d U P D 0.677(4) A 1
H H3_7 -0.006819 0.240597 0.326085 0.076 Uiso calc U P R 0.677(4) A 1
C C4_7 -0.0879(9) 0.1374(5) 0.3561(4) 0.0590(19) Uani d U P D 0.677(4) A 1
H H4_7 -0.153634 0.127038 0.31167 0.071 Uiso calc U P R 0.677(4) A 1
C C5_7 -0.0789(17) 0.0861(6) 0.4125(6) 0.061(2) Uani d U P D 0.677(4) A 1
H H5_7 -0.141843 0.040251 0.408058 0.073 Uiso calc U P R 0.677(4) A 1
C C6_7 0.0221(17) 0.1002(5) 0.4770(6) 0.049(2) Uani d U P D 0.677(4) A 1
H H6_7 0.029359 0.063007 0.515114 0.059 Uiso calc U P R 0.677(4) A 1
C C1_8 0.0162(19) 0.2343(9) 0.3900(7) 0.053(3) Uani d U P D 0.323(4) A 2
H H1_8 0.012901 0.27572 0.356218 0.064 Uiso calc U P R 0.323(4) A 2
C C2_8 0.0945(17) 0.2432(8) 0.4588(7) 0.047(3) Uani d U P D 0.323(4) A 2
H H2_8 0.146315 0.290459 0.472592 0.056 Uiso calc U P R 0.323(4) A 2
C C3_8 0.098(2) 0.1828(8) 0.5082(7) 0.038(3) Uani d U P D 0.323(4) A 2
C C4_8 0.013(3) 0.1161(11) 0.4900(11) 0.043(4) Uani d U P D 0.323(4) A 2
H H4_8 0.000344 0.07803 0.526146 0.052 Uiso calc U P R 0.323(4) A 2
C C5_8 -0.054(4) 0.1052(12) 0.4187(12) 0.056(4) Uani d U P D 0.323(4) A 2
H H5_8 -0.097519 0.056485 0.40352 0.067 Uiso calc U P R 0.323(4) A 2
C C6_8 -0.058(2) 0.1656(10) 0.3697(9) 0.054(3) Uani d U P D 0.323(4) A 2
H H6_8 -0.111474 0.159651 0.321769 0.065 Uiso calc U P R 0.323(4) A 2
N N1_9 0.4963(16) 0.1734(6) 0.5003(5) 0.047(2) Uani d U P D 0.677(4) A 1
C C1_9 0.4098(12) 0.0881(6) 0.6235(5) 0.0433(18) Uani d U P D 0.677(4) A 1
C C2_9 0.5320(9) 0.0668(5) 0.5801(4) 0.0424(17) Uani d U P D 0.677(4) A 1
C C6_9 0.3888(13) 0.0455(6) 0.6859(5) 0.0517(18) Uani d U P D 0.677(4) A 1
H H6_9 0.307282 0.060208 0.716162 0.062 Uiso calc U P R 0.677(4) A 1
C C5_9 0.4864(11) -0.0192(6) 0.7050(5) 0.0517(19) Uani d U P D 0.677(4) A 1
H H5_9 0.47236 -0.047703 0.748026 0.062 Uiso calc U P R 0.677(4) A 1
C C4_9 0.6035(11) -0.0404(5) 0.6598(5) 0.0521(19) Uani d U P D 0.677(4) A 1
H H4_9 0.668806 -0.084528 0.671466 0.063 Uiso calc U P R 0.677(4) A 1
C C3_9 0.6264(12) 0.0017(6) 0.5984(5) 0.0485(16) Uani d U P D 0.677(4) A 1
H H3_9 0.707248 -0.013687 0.568067 0.058 Uiso calc U P R 0.677(4) A 1
C C7_9 0.5680(13) 0.1107(6) 0.5160(5) 0.0465(18) Uani d U P D 0.677(4) A 1
H H7_9 0.64625 0.091947 0.485858 0.056 Uiso calc U P R 0.677(4) A 1
C C8_9 0.5413(16) 0.2129(6) 0.4354(6) 0.051(2) Uani d U P D 0.677(4) A 1
H H8A_9 0.44117 0.22988 0.405447 0.061 Uiso calc U P R 0.677(4) A 1
H H8B_9 0.599251 0.176579 0.405593 0.061 Uiso calc U P R 0.677(4) A 1
N N1_10 0.474(4) 0.1801(13) 0.5207(11) 0.048(4) Uani d U P D 0.323(4) A 2
C C1_10 0.380(3) 0.0939(13) 0.6423(11) 0.048(3) Uani d U P D 0.323(4) A 2
C C2_10 0.499(2) 0.0706(10) 0.5988(8) 0.046(3) Uani d U P D 0.323(4) A 2
C C6_10 0.352(3) 0.0514(14) 0.7040(12) 0.058(3) Uani d U P D 0.323(4) A 2
H H6_10 0.272297 0.067781 0.734475 0.07 Uiso calc U P R 0.323(4) A 2
C C5_10 0.442(3) -0.0153(14) 0.7212(11) 0.061(4) Uani d U P D 0.323(4) A 2
H H5_10 0.421611 -0.044794 0.762892 0.074 Uiso calc U P R 0.323(4) A 2
C C4_10 0.560(3) -0.0385(12) 0.6775(11) 0.058(4) Uani d U P D 0.323(4) A 2
H H4_10 0.621497 -0.083558 0.689905 0.07 Uiso calc U P R 0.323(4) A 2
C C3_10 0.588(3) 0.0031(13) 0.6161(11) 0.056(3) Uani d U P D 0.323(4) A 2
H H3_10 0.667901 -0.013647 0.585721 0.067 Uiso calc U P R 0.323(4) A 2
C C7_10 0.534(3) 0.1146(12) 0.5349(10) 0.045(3) Uani d U P D 0.323(4) A 2
H H7_10 0.60589 0.093211 0.502855 0.054 Uiso calc U P R 0.323(4) A 2
C C8_10 0.510(3) 0.2216(14) 0.4558(11) 0.048(4) Uani d U P D 0.323(4) A 2
H H8A_10 0.406891 0.237736 0.427961 0.058 Uiso calc U P R 0.323(4) A 2
H H8B_10 0.567246 0.186775 0.424233 0.058 Uiso calc U P R 0.323(4) A 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1A Pd1A 3_766 0.396(13) ?
Pd1A N2_3 3_766 1.956(11) ?
Pd1A Cl1A 3_766 1.984(9) ?
Pd1A N2_3 . 2.077(10) ?
Pd1A Cl1A . 2.344(8) ?
Pd1B Pd1B 3_766 0.81(5) ?
Pd1B N2_4 . 2.11(3) ?
Pd1B N2_4 3_766 2.21(3) ?
Pd1B Cl1B . 2.21(2) ?
Sn1 C1_7 . 2.154(8) ?
Sn1 C1_1 . 2.156(7) ?
Sn1 C1_9 . 2.192(9) ?
Sn1 C1_6 . 2.195(9) ?
Sn1B C1_5 . 2.132(19) ?
Sn1B C1_2 . 2.140(13) ?
Sn1B C1_10 . 2.154(19) ?
Sn1B C3_8 . 2.158(15) ?
C1_1 C2_1 . 1.383(8) ?
C1_1 C6_1 . 1.388(9) ?
C2_1 C3_1 . 1.380(8) ?
C2_1 H2_1 . 0.95 ?
C3_1 C4_1 . 1.384(8) ?
C3_1 H3_1 . 0.95 ?
C4_1 C5_1 . 1.363(10) ?
C4_1 H4_1 . 0.95 ?
C5_1 C6_1 . 1.399(9) ?
C5_1 H5_1 . 0.95 ?
C6_1 H6_1 . 0.95 ?
C1_2 C2_2 . 1.390(11) ?
C1_2 C6_2 . 1.391(12) ?
C2_2 C3_2 . 1.378(11) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.378(11) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.371(12) ?
C4_2 H4_2 . 0.95 ?
C5_2 C6_2 . 1.388(12) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?
N2_3 C11_3 . 1.338(8) ?
N2_3 C12_3 . 1.345(7) ?
C11_3 C10_3 . 1.385(8) ?
C11_3 H11_3 . 0.95 ?
C10_3 C9_3 . 1.386(9) ?
C10_3 H10_3 . 0.95 ?
C9_3 C13_3 . 1.381(8) ?
C9_3 C8_9 . 1.531(14) ?
C13_3 C12_3 . 1.375(7) ?
C13_3 H13_3 . 0.95 ?
C12_3 H12_3 . 0.95 ?
N2_4 C11_4 . 1.328(13) ?
N2_4 C12_4 . 1.344(12) ?
C11_4 C10_4 . 1.375(12) ?
C11_4 H11_4 . 0.95 ?
C10_4 C9_4 . 1.380(12) ?
C10_4 H10_4 . 0.95 ?
C9_4 C13_4 . 1.384(12) ?
C9_4 C8_10 . 1.49(3) ?
C13_4 C12_4 . 1.374(11) ?
C13_4 H13_4 . 0.95 ?
C12_4 H12_4 . 0.95 ?
C1_5 C6_5 . 1.385(13) ?
C1_5 C2_5 . 1.398(13) ?
C2_5 C3_5 . 1.380(12) ?
C2_5 H2_5 . 0.95 ?
C3_5 C4_5 . 1.380(12) ?
C3_5 H3_5 . 0.95 ?
C4_5 C5_5 . 1.391(11) ?
C4_5 H4_5 . 0.95 ?
C5_5 C6_5 . 1.377(12) ?
C5_5 H5_5 . 0.95 ?
C6_5 H6_5 . 0.95 ?
C1_6 C6_6 . 1.370(9) ?
C1_6 C2_6 . 1.389(9) ?
C2_6 C3_6 . 1.373(9) ?
C2_6 H2_6 . 0.95 ?
C3_6 C4_6 . 1.368(10) ?
C3_6 H3_6 . 0.95 ?
C4_6 C5_6 . 1.368(10) ?
C4_6 H4_6 . 0.95 ?
C5_6 C6_6 . 1.384(9) ?
C5_6 H5_6 . 0.95 ?
C6_6 H6_6 . 0.95 ?
C1_7 C6_7 . 1.371(8) ?
C1_7 C2_7 . 1.390(9) ?
C2_7 C3_7 . 1.385(8) ?
C2_7 H2_7 . 0.95 ?
C3_7 C4_7 . 1.367(9) ?
C3_7 H3_7 . 0.95 ?
C4_7 C5_7 . 1.365(9) ?
C4_7 H4_7 . 0.95 ?
C5_7 C6_7 . 1.400(9) ?
C5_7 H5_7 . 0.95 ?
C6_7 H6_7 . 0.95 ?
C1_8 C2_8 . 1.368(11) ?
C1_8 C6_8 . 1.377(12) ?
C1_8 H1_8 . 0.95 ?
C2_8 C3_8 . 1.387(12) ?
C2_8 H2_8 . 0.95 ?
C3_8 C4_8 . 1.379(12) ?
C4_8 C5_8 . 1.383(12) ?
C4_8 H4_8 . 0.95 ?
C5_8 C6_8 . 1.382(13) ?
C5_8 H5_8 . 0.95 ?
C6_8 H6_8 . 0.95 ?
N1_9 C7_9 . 1.260(9) ?
N1_9 C8_9 . 1.456(8) ?
C1_9 C6_9 . 1.390(8) ?
C1_9 C2_9 . 1.397(8) ?
C2_9 C3_9 . 1.396(8) ?
C2_9 C7_9 . 1.459(8) ?
C6_9 C5_9 . 1.406(9) ?
C6_9 H6_9 . 0.95 ?
C5_9 C4_9 . 1.385(8) ?
C5_9 H5_9 . 0.95 ?
C4_9 C3_9 . 1.372(8) ?
C4_9 H4_9 . 0.95 ?
C3_9 H3_9 . 0.95 ?
C7_9 H7_9 . 0.95 ?
C8_9 H8A_9 . 0.99 ?
C8_9 H8B_9 . 0.99 ?
N1_10 C7_10 . 1.262(14) ?
N1_10 C8_10 . 1.450(15) ?
C1_10 C2_10 . 1.387(12) ?
C1_10 C6_10 . 1.391(12) ?
C2_10 C3_10 . 1.405(11) ?
C2_10 C7_10 . 1.454(14) ?
C6_10 C5_10 . 1.394(12) ?
C6_10 H6_10 . 0.95 ?
C5_10 C4_10 . 1.381(12) ?
C5_10 H5_10 . 0.95 ?
C4_10 C3_10 . 1.381(11) ?
C4_10 H4_10 . 0.95 ?
C3_10 H3_10 . 0.95 ?
C7_10 H7_10 . 0.95 ?
C8_10 H8A_10 . 0.99 ?
C8_10 H8B_10 . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pd1A Pd1A N2_3 3_766 3_766 102.(3) ?
Pd1A Pd1A Cl1A 3_766 3_766 153.(3) ?
N2_3 Pd1A Cl1A 3_766 3_766 103.8(4) ?
Pd1A Pd1A N2_3 3_766 . 67.(2) ?
N2_3 Pd1A N2_3 3_766 . 169.3(4) ?
Cl1A Pd1A N2_3 3_766 . 86.9(4) ?
Pd1A Pd1A Cl1A 3_766 . 22.(2) ?
N2_3 Pd1A Cl1A 3_766 . 80.5(4) ?
Cl1A Pd1A Cl1A 3_766 . 175.7(4) ?
N2_3 Pd1A Cl1A . . 88.8(3) ?
Pd1B Pd1B N2_4 3_766 . 86.(3) ?
Pd1B Pd1B N2_4 3_766 3_766 72.(3) ?
N2_4 Pd1B N2_4 . 3_766 158.6(12) ?
Pd1B Pd1B Cl1B 3_766 . 171.(3) ?
N2_4 Pd1B Cl1B . . 89.9(10) ?
N2_4 Pd1B Cl1B 3_766 . 111.3(10) ?
Pd1A Cl1A Pd1A 3_766 . 4.3(4) ?
C1_7 Sn1 C1_1 . . 115.4(3) ?
C1_7 Sn1 C1_9 . . 112.7(4) ?
C1_1 Sn1 C1_9 . . 116.4(4) ?
C1_7 Sn1 C1_6 . . 102.5(4) ?
C1_1 Sn1 C1_6 . . 103.1(4) ?
C1_9 Sn1 C1_6 . . 104.6(4) ?
C1_5 Sn1B C1_2 . . 107.7(7) ?
C1_5 Sn1B C1_10 . . 99.5(8) ?
C1_2 Sn1B C1_10 . . 116.2(8) ?
C1_5 Sn1B C3_8 . . 103.1(8) ?
C1_2 Sn1B C3_8 . . 116.3(5) ?
C1_10 Sn1B C3_8 . . 111.6(8) ?
C2_1 C1_1 C6_1 . . 118.2(7) ?
C2_1 C1_1 Sn1 . . 122.7(5) ?
C6_1 C1_1 Sn1 . . 119.0(6) ?
C3_1 C2_1 C1_1 . . 121.6(6) ?
C3_1 C2_1 H2_1 . . 119.2 ?
C1_1 C2_1 H2_1 . . 119.2 ?
C2_1 C3_1 C4_1 . . 119.7(6) ?
C2_1 C3_1 H3_1 . . 120.1 ?
C4_1 C3_1 H3_1 . . 120.1 ?
C5_1 C4_1 C3_1 . . 119.8(7) ?
C5_1 C4_1 H4_1 . . 120.1 ?
C3_1 C4_1 H4_1 . . 120.1 ?
C4_1 C5_1 C6_1 . . 120.5(9) ?
C4_1 C5_1 H5_1 . . 119.7 ?
C6_1 C5_1 H5_1 . . 119.7 ?
C1_1 C6_1 C5_1 . . 120.2(9) ?
C1_1 C6_1 H6_1 . . 119.9 ?
C5_1 C6_1 H6_1 . . 119.9 ?
C2_2 C1_2 C6_2 . . 118.6(11) ?
C2_2 C1_2 Sn1B . . 120.7(8) ?
C6_2 C1_2 Sn1B . . 120.7(10) ?
C3_2 C2_2 C1_2 . . 121.1(10) ?
C3_2 C2_2 H2_2 . . 119.4 ?
C1_2 C2_2 H2_2 . . 119.4 ?
C4_2 C3_2 C2_2 . . 119.9(10) ?
C4_2 C3_2 H3_2 . . 120.0 ?
C2_2 C3_2 H3_2 . . 120.0 ?
C5_2 C4_2 C3_2 . . 119.6(11) ?
C5_2 C4_2 H4_2 . . 120.2 ?
C3_2 C4_2 H4_2 . . 120.2 ?
C4_2 C5_2 C6_2 . . 121.1(13) ?
C4_2 C5_2 H5_2 . . 119.4 ?
C6_2 C5_2 H5_2 . . 119.4 ?
C5_2 C6_2 C1_2 . . 119.6(13) ?
C5_2 C6_2 H6_2 . . 120.2 ?
C1_2 C6_2 H6_2 . . 120.2 ?
C11_3 N2_3 C12_3 . . 118.8(6) ?
C11_3 N2_3 Pd1A . 3_766 115.9(5) ?
C12_3 N2_3 Pd1A . 3_766 124.9(5) ?
C11_3 N2_3 Pd1A . . 123.9(5) ?
C12_3 N2_3 Pd1A . . 117.3(5) ?
Pd1A N2_3 Pd1A 3_766 . 10.7(4) ?
N2_3 C11_3 C10_3 . . 122.1(7) ?
N2_3 C11_3 H11_3 . . 119.0 ?
C10_3 C11_3 H11_3 . . 119.0 ?
C11_3 C10_3 C9_3 . . 119.0(7) ?
C11_3 C10_3 H10_3 . . 120.5 ?
C9_3 C10_3 H10_3 . . 120.5 ?
C13_3 C9_3 C10_3 . . 118.4(7) ?
C13_3 C9_3 C8_9 . . 118.2(7) ?
C10_3 C9_3 C8_9 . . 123.4(7) ?
C12_3 C13_3 C9_3 . . 119.6(5) ?
C12_3 C13_3 H13_3 . . 120.2 ?
C9_3 C13_3 H13_3 . . 120.2 ?
N2_3 C12_3 C13_3 . . 121.9(5) ?
N2_3 C12_3 H12_3 . . 119.0 ?
C13_3 C12_3 H12_3 . . 119.0 ?
C11_4 N2_4 C12_4 . . 119.7(13) ?
C11_4 N2_4 Pd1B . . 120.9(11) ?
C12_4 N2_4 Pd1B . . 119.4(10) ?
N2_4 C11_4 C10_4 . . 120.9(13) ?
N2_4 C11_4 H11_4 . . 119.6 ?
C10_4 C11_4 H11_4 . . 119.6 ?
C11_4 C10_4 C9_4 . . 120.4(13) ?
C11_4 C10_4 H10_4 . . 119.8 ?
C9_4 C10_4 H10_4 . . 119.8 ?
C10_4 C9_4 C13_4 . . 117.3(12) ?
C10_4 C9_4 C8_10 . . 119.5(15) ?
C13_4 C9_4 C8_10 . . 123.0(14) ?
C12_4 C13_4 C9_4 . . 119.7(10) ?
C12_4 C13_4 H13_4 . . 120.2 ?
C9_4 C13_4 H13_4 . . 120.2 ?
N2_4 C12_4 C13_4 . . 121.2(11) ?
N2_4 C12_4 H12_4 . . 119.4 ?
C13_4 C12_4 H12_4 . . 119.4 ?
C6_5 C1_5 C2_5 . . 119.0(14) ?
C6_5 C1_5 Sn1B . . 120.5(13) ?
C2_5 C1_5 Sn1B . . 120.2(14) ?
C3_5 C2_5 C1_5 . . 119.0(14) ?
C3_5 C2_5 H2_5 . . 120.5 ?
C1_5 C2_5 H2_5 . . 120.5 ?
C2_5 C3_5 C4_5 . . 121.8(14) ?
C2_5 C3_5 H3_5 . . 119.1 ?
C4_5 C3_5 H3_5 . . 119.1 ?
C3_5 C4_5 C5_5 . . 119.0(13) ?
C3_5 C4_5 H4_5 . . 120.5 ?
C5_5 C4_5 H4_5 . . 120.5 ?
C6_5 C5_5 C4_5 . . 119.6(13) ?
C6_5 C5_5 H5_5 . . 120.2 ?
C4_5 C5_5 H5_5 . . 120.2 ?
C5_5 C6_5 C1_5 . . 121.4(13) ?
C5_5 C6_5 H6_5 . . 119.3 ?
C1_5 C6_5 H6_5 . . 119.3 ?
C6_6 C1_6 C2_6 . . 115.7(8) ?
C6_6 C1_6 Sn1 . . 120.2(7) ?
C2_6 C1_6 Sn1 . . 124.0(7) ?
C3_6 C2_6 C1_6 . . 123.0(8) ?
C3_6 C2_6 H2_6 . . 118.5 ?
C1_6 C2_6 H2_6 . . 118.5 ?
C4_6 C3_6 C2_6 . . 120.9(9) ?
C4_6 C3_6 H3_6 . . 119.5 ?
C2_6 C3_6 H3_6 . . 119.5 ?
C5_6 C4_6 C3_6 . . 115.9(8) ?
C5_6 C4_6 H4_6 . . 122.0 ?
C3_6 C4_6 H4_6 . . 122.0 ?
C4_6 C5_6 C6_6 . . 123.4(8) ?
C4_6 C5_6 H5_6 . . 118.3 ?
C6_6 C5_6 H5_6 . . 118.3 ?
C1_6 C6_6 C5_6 . . 120.5(8) ?
C1_6 C6_6 H6_6 . . 119.8 ?
C5_6 C6_6 H6_6 . . 119.8 ?
C6_7 C1_7 C2_7 . . 117.5(7) ?
C6_7 C1_7 Sn1 . . 118.1(6) ?
C2_7 C1_7 Sn1 . . 124.4(6) ?
C3_7 C2_7 C1_7 . . 120.9(7) ?
C3_7 C2_7 H2_7 . . 119.6 ?
C1_7 C2_7 H2_7 . . 119.6 ?
C4_7 C3_7 C2_7 . . 121.2(7) ?
C4_7 C3_7 H3_7 . . 119.4 ?
C2_7 C3_7 H3_7 . . 119.4 ?
C5_7 C4_7 C3_7 . . 118.6(7) ?
C5_7 C4_7 H4_7 . . 120.7 ?
C3_7 C4_7 H4_7 . . 120.7 ?
C4_7 C5_7 C6_7 . . 120.7(8) ?
C4_7 C5_7 H5_7 . . 119.7 ?
C6_7 C5_7 H5_7 . . 119.7 ?
C1_7 C6_7 C5_7 . . 121.2(8) ?
C1_7 C6_7 H6_7 . . 119.4 ?
C5_7 C6_7 H6_7 . . 119.4 ?
C2_8 C1_8 C6_8 . . 120.3(12) ?
C2_8 C1_8 H1_8 . . 119.9 ?
C6_8 C1_8 H1_8 . . 119.9 ?
C1_8 C2_8 C3_8 . . 119.7(11) ?
C1_8 C2_8 H2_8 . . 120.2 ?
C3_8 C2_8 H2_8 . . 120.2 ?
C4_8 C3_8 C2_8 . . 120.1(12) ?
C4_8 C3_8 Sn1B . . 120.2(11) ?
C2_8 C3_8 Sn1B . . 119.7(10) ?
C3_8 C4_8 C5_8 . . 119.4(13) ?
C3_8 C4_8 H4_8 . . 120.3 ?
C5_8 C4_8 H4_8 . . 120.3 ?
C6_8 C5_8 C4_8 . . 119.5(13) ?
C6_8 C5_8 H5_8 . . 120.2 ?
C4_8 C5_8 H5_8 . . 120.2 ?
C1_8 C6_8 C5_8 . . 120.2(12) ?
C1_8 C6_8 H6_8 . . 119.9 ?
C5_8 C6_8 H6_8 . . 119.9 ?
C7_9 N1_9 C8_9 . . 116.3(8) ?
C6_9 C1_9 C2_9 . . 119.0(6) ?
C6_9 C1_9 Sn1 . . 121.7(5) ?
C2_9 C1_9 Sn1 . . 119.2(5) ?
C3_9 C2_9 C1_9 . . 119.7(6) ?
C3_9 C2_9 C7_9 . . 117.7(6) ?
C1_9 C2_9 C7_9 . . 122.6(6) ?
C1_9 C6_9 C5_9 . . 121.1(6) ?
C1_9 C6_9 H6_9 . . 119.5 ?
C5_9 C6_9 H6_9 . . 119.5 ?
C4_9 C5_9 C6_9 . . 118.7(6) ?
C4_9 C5_9 H5_9 . . 120.7 ?
C6_9 C5_9 H5_9 . . 120.7 ?
C3_9 C4_9 C5_9 . . 120.8(6) ?
C3_9 C4_9 H4_9 . . 119.6 ?
C5_9 C4_9 H4_9 . . 119.6 ?
C4_9 C3_9 C2_9 . . 120.7(6) ?
C4_9 C3_9 H3_9 . . 119.6 ?
C2_9 C3_9 H3_9 . . 119.6 ?
N1_9 C7_9 C2_9 . . 120.6(7) ?
N1_9 C7_9 H7_9 . . 119.7 ?
C2_9 C7_9 H7_9 . . 119.7 ?
N1_9 C8_9 C9_3 . . 112.4(9) ?
N1_9 C8_9 H8A_9 . . 109.1 ?
C9_3 C8_9 H8A_9 . . 109.1 ?
N1_9 C8_9 H8B_9 . . 109.1 ?
C9_3 C8_9 H8B_9 . . 109.1 ?
H8A_9 C8_9 H8B_9 . . 107.9 ?
C7_10 N1_10 C8_10 . . 120.6(17) ?
C2_10 C1_10 C6_10 . . 119.8(10) ?
C2_10 C1_10 Sn1B . . 120.7(10) ?
C6_10 C1_10 Sn1B . . 119.4(10) ?
C1_10 C2_10 C3_10 . . 120.0(10) ?
C1_10 C2_10 C7_10 . . 121.5(12) ?
C3_10 C2_10 C7_10 . . 118.5(14) ?
C1_10 C6_10 C5_10 . . 120.0(11) ?
C1_10 C6_10 H6_10 . . 120.0 ?
C5_10 C6_10 H6_10 . . 120.0 ?
C4_10 C5_10 C6_10 . . 120.0(9) ?
C4_10 C5_10 H5_10 . . 120.0 ?
C6_10 C5_10 H5_10 . . 120.0 ?
C5_10 C4_10 C3_10 . . 120.6(10) ?
C5_10 C4_10 H4_10 . . 119.7 ?
C3_10 C4_10 H4_10 . . 119.7 ?
C4_10 C3_10 C2_10 . . 119.6(9) ?
C4_10 C3_10 H3_10 . . 120.2 ?
C2_10 C3_10 H3_10 . . 120.2 ?
N1_10 C7_10 C2_10 . . 122.2(15) ?
N1_10 C7_10 H7_10 . . 118.9 ?
C2_10 C7_10 H7_10 . . 118.9 ?
N1_10 C8_10 C9_4 . . 113.(2) ?
N1_10 C8_10 H8A_10 . . 109.1 ?
C9_4 C8_10 H8A_10 . . 109.1 ?
N1_10 C8_10 H8B_10 . . 109.1 ?
C9_4 C8_10 H8B_10 . . 109.1 ?
H8A_10 C8_10 H8B_10 . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 C3_1 . . . . 0.4(10) ?
Sn1 C1_1 C2_1 C3_1 . . . . -177.3(5) ?
C1_1 C2_1 C3_1 C4_1 . . . . -1.1(9) ?
C2_1 C3_1 C4_1 C5_1 . . . . 1.4(11) ?
C3_1 C4_1 C5_1 C6_1 . . . . -1.0(14) ?
C2_1 C1_1 C6_1 C5_1 . . . . 0.0(12) ?
Sn1 C1_1 C6_1 C5_1 . . . . 177.8(7) ?
C4_1 C5_1 C6_1 C1_1 . . . . 0.3(14) ?
C6_2 C1_2 C2_2 C3_2 . . . . 0.1(16) ?
Sn1B C1_2 C2_2 C3_2 . . . . 179.2(9) ?
C1_2 C2_2 C3_2 C4_2 . . . . 0.6(14) ?
C2_2 C3_2 C4_2 C5_2 . . . . 0.(2) ?
C3_2 C4_2 C5_2 C6_2 . . . . -1.(3) ?
C4_2 C5_2 C6_2 C1_2 . . . . 2.(4) ?
C2_2 C1_2 C6_2 C5_2 . . . . -1.(3) ?
Sn1B C1_2 C6_2 C5_2 . . . . 179.6(17) ?
C12_3 N2_3 C11_3 C10_3 . . . . 2.4(9) ?
Pd1A N2_3 C11_3 C10_3 3_766 . . . 175.0(6) ?
Pd1A N2_3 C11_3 C10_3 . . . . -176.8(6) ?
N2_3 C11_3 C10_3 C9_3 . . . . -0.2(10) ?
C11_3 C10_3 C9_3 C13_3 . . . . -3.4(10) ?
C11_3 C10_3 C9_3 C8_9 . . . . 177.4(7) ?
C10_3 C9_3 C13_3 C12_3 . . . . 4.8(10) ?
C8_9 C9_3 C13_3 C12_3 . . . . -176.0(7) ?
C11_3 N2_3 C12_3 C13_3 . . . . -1.0(10) ?
Pd1A N2_3 C12_3 C13_3 3_766 . . . -172.8(6) ?
Pd1A N2_3 C12_3 C13_3 . . . . 178.3(6) ?
C9_3 C13_3 C12_3 N2_3 . . . . -2.7(9) ?
C12_4 N2_4 C11_4 C10_4 . . . . 4.9(16) ?
Pd1B N2_4 C11_4 C10_4 . . . . -175.6(13) ?
Pd1B N2_4 C11_4 C10_4 3_766 . . . -155.4(12) ?
N2_4 C11_4 C10_4 C9_4 . . . . 3.3(16) ?
C11_4 C10_4 C9_4 C13_4 . . . . -9.(2) ?
C11_4 C10_4 C9_4 C8_10 . . . . 175.9(14) ?
C10_4 C9_4 C13_4 C12_4 . . . . 7.(2) ?
C8_10 C9_4 C13_4 C12_4 . . . . -178.3(14) ?
C11_4 N2_4 C12_4 C13_4 . . . . -7.(2) ?
Pd1B N2_4 C12_4 C13_4 . . . . 173.4(12) ?
Pd1B N2_4 C12_4 C13_4 3_766 . . . 149.5(13) ?
C9_4 C13_4 C12_4 N2_4 . . . . 1.(2) ?
C6_5 C1_5 C2_5 C3_5 . . . . 2.0(18) ?
Sn1B C1_5 C2_5 C3_5 . . . . -171.6(16) ?
C1_5 C2_5 C3_5 C4_5 . . . . 1.7(17) ?
C2_5 C3_5 C4_5 C5_5 . . . . -3.(2) ?
C3_5 C4_5 C5_5 C6_5 . . . . 1.(3) ?
C4_5 C5_5 C6_5 C1_5 . . . . 2.(3) ?
C2_5 C1_5 C6_5 C5_5 . . . . -4.(3) ?
Sn1B C1_5 C6_5 C5_5 . . . . 169.5(18) ?
C6_6 C1_6 C2_6 C3_6 . . . . -2.6(12) ?
Sn1 C1_6 C2_6 C3_6 . . . . -178.5(9) ?
C1_6 C2_6 C3_6 C4_6 . . . . -1.5(13) ?
C2_6 C3_6 C4_6 C5_6 . . . . 6.4(15) ?
C3_6 C4_6 C5_6 C6_6 . . . . -7.5(16) ?
C2_6 C1_6 C6_6 C5_6 . . . . 1.6(15) ?
Sn1 C1_6 C6_6 C5_6 . . . . 177.7(9) ?
C4_6 C5_6 C6_6 C1_6 . . . . 3.6(17) ?
C6_7 C1_7 C2_7 C3_7 . . . . -0.5(11) ?
Sn1 C1_7 C2_7 C3_7 . . . . -177.6(6) ?
C1_7 C2_7 C3_7 C4_7 . . . . 0.4(11) ?
C2_7 C3_7 C4_7 C5_7 . . . . 0.9(14) ?
C3_7 C4_7 C5_7 C6_7 . . . . -2.1(19) ?
C2_7 C1_7 C6_7 C5_7 . . . . -0.7(16) ?
Sn1 C1_7 C6_7 C5_7 . . . . 176.6(10) ?
C4_7 C5_7 C6_7 C1_7 . . . . 2.(2) ?
C6_8 C1_8 C2_8 C3_8 . . . . -0.6(16) ?
C1_8 C2_8 C3_8 C4_8 . . . . -4.6(17) ?
C1_8 C2_8 C3_8 Sn1B . . . . 176.2(11) ?
C2_8 C3_8 C4_8 C5_8 . . . . 10.(3) ?
Sn1B C3_8 C4_8 C5_8 . . . . -171.(2) ?
C3_8 C4_8 C5_8 C6_8 . . . . -10.(4) ?
C2_8 C1_8 C6_8 C5_8 . . . . 0.(3) ?
C4_8 C5_8 C6_8 C1_8 . . . . 5.(4) ?
C6_9 C1_9 C2_9 C3_9 . . . . 2.4(12) ?
Sn1 C1_9 C2_9 C3_9 . . . . -175.8(8) ?
C6_9 C1_9 C2_9 C7_9 . . . . -176.6(8) ?
Sn1 C1_9 C2_9 C7_9 . . . . 5.2(9) ?
C2_9 C1_9 C6_9 C5_9 . . . . -1.2(15) ?
Sn1 C1_9 C6_9 C5_9 . . . . 177.0(9) ?
C1_9 C6_9 C5_9 C4_9 . . . . -0.7(16) ?
C6_9 C5_9 C4_9 C3_9 . . . . 1.3(15) ?
C5_9 C4_9 C3_9 C2_9 . . . . 0.0(15) ?
C1_9 C2_9 C3_9 C4_9 . . . . -1.9(14) ?
C7_9 C2_9 C3_9 C4_9 . . . . 177.2(9) ?
C8_9 N1_9 C7_9 C2_9 . . . . 179.8(9) ?
C3_9 C2_9 C7_9 N1_9 . . . . -174.1(13) ?
C1_9 C2_9 C7_9 N1_9 . . . . 5.0(13) ?
C7_9 N1_9 C8_9 C9_3 . . . . -105.0(12) ?
C13_3 C9_3 C8_9 N1_9 . . . . -164.5(8) ?
C10_3 C9_3 C8_9 N1_9 . . . . 14.7(13) ?
C6_10 C1_10 C2_10 C3_10 . . . . 2.(3) ?
Sn1B C1_10 C2_10 C3_10 . . . . -177.4(19) ?
C6_10 C1_10 C2_10 C7_10 . . . . -178.2(18) ?
Sn1B C1_10 C2_10 C7_10 . . . . 3.(2) ?
C2_10 C1_10 C6_10 C5_10 . . . . -1.(3) ?
Sn1B C1_10 C6_10 C5_10 . . . . 178.(2) ?
C1_10 C6_10 C5_10 C4_10 . . . . 1.(4) ?
C6_10 C5_10 C4_10 C3_10 . . . . -1.(4) ?
C5_10 C4_10 C3_10 C2_10 . . . . 1.(4) ?
C1_10 C2_10 C3_10 C4_10 . . . . -2.(3) ?
C7_10 C2_10 C3_10 C4_10 . . . . 178.3(18) ?
C8_10 N1_10 C7_10 C2_10 . . . . -179.(2) ?
C1_10 C2_10 C7_10 N1_10 . . . . 8.(3) ?
C3_10 C2_10 C7_10 N1_10 . . . . -171.(3) ?
C7_10 N1_10 C8_10 C9_4 . . . . -111.(3) ?
C10_4 C9_4 C8_10 N1_10 . . . . 64.(2) ?
C13_4 C9_4 C8_10 N1_10 . . . . -110.(2) ?



####################################################################### 
# 
# 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_033richy
_database_code_depnum_ccdc_archive 'CCDC 2003710'
loop_
_audit_author_name
_audit_author_address
'Richard Attila Varga'
;Facultate de Chimie si Inginerie Chimica UBB
Romania
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C72 H54 Cu F12 N4 O4 Sn2'
_chemical_formula_sum            'C72 H54 Cu F12 N4 O4 Sn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1568.11

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.3118(9)
_cell_length_b                   12.8432(5)
_cell_length_c                   20.0980(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.2470(10)
_cell_angle_gamma                90
_cell_volume                     6570.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.5736
_cell_measurement_theta_max      28.2955
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear green'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3132

_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            111572
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             8170
_reflns_number_gt                7369
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0735
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.019
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     487
_refine_ls_number_restraints     360
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+20.3057P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.241
_refine_diff_density_min         -1.327
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 2018.7-2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker APEX3 2018.7-2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.77605(2) 0.52425(2) 0.88225(2) 0.02398(5) Uani d . . . 1 . .
Cu Cu1 0.5 0.5 0.5 0.02534(8) Uani d . P S 1 . .
F F4 0.49913(8) 0.79917(15) 0.35511(11) 0.0594(5) Uani d . . . 1 . .
F F5 0.50354(8) 0.90241(14) 0.44097(11) 0.0632(5) Uani d . . . 1 . .
F F6 0.42896(7) 0.85319(15) 0.36648(12) 0.0654(6) Uani d . . . 1 . .
O O1 0.46187(6) 0.57915(13) 0.55531(10) 0.0349(4) Uani d . . . 1 . .
O O2 0.48521(7) 0.64116(13) 0.42838(10) 0.0369(4) Uani d . . . 1 . .
N N1 0.75047(7) 0.60261(14) 0.74417(10) 0.0267(4) Uani d . . . 1 . .
N N2 0.56780(7) 0.56138(14) 0.56363(10) 0.0258(4) Uani d . . . 1 . .
C C1 0.83005(8) 0.46741(16) 0.83527(11) 0.0236(4) Uani d . . . 1 . .
C C2 0.82708(9) 0.49704(19) 0.76685(13) 0.0298(5) Uani d . . . 1 . .
C C3 0.86310(12) 0.4579(2) 0.73863(15) 0.0427(6) Uani d . . . 1 . .
H H3 0.860592 0.47815 0.69203 0.051 Uiso calc U . R 1 . .
C C4 0.90234(11) 0.3903(2) 0.77742(16) 0.0439(6) Uani d . . . 1 . .
H H4 0.926431 0.36361 0.75748 0.053 Uiso calc U . R 1 . .
C C5 0.90631(10) 0.36191(19) 0.84515(14) 0.0344(5) Uani d . . . 1 . .
H H5 0.933597 0.316424 0.872555 0.041 Uiso calc U . R 1 . .
C C6 0.87026(9) 0.39994(17) 0.87348(12) 0.0273(4) Uani d . . . 1 . .
H H6 0.873201 0.379249 0.920156 0.033 Uiso calc U . R 1 . .
C C7 0.78782(10) 0.57352(19) 0.72538(12) 0.0321(5) Uani d . . . 1 . .
H H7 0.790566 0.60194 0.683234 0.039 Uiso calc U . R 1 . .
C C8 0.71589(9) 0.68516(18) 0.70191(13) 0.0317(5) Uani d . . . 1 . .
H H8A 0.733192 0.720907 0.67269 0.038 Uiso calc U . R 1 . .
H H8AB 0.709772 0.737181 0.734415 0.038 Uiso calc U . R 1 . .
C C9 0.66381(9) 0.64102(16) 0.65356(12) 0.0269(4) Uani d . . . 1 . .
C C10 0.62845(9) 0.59800(17) 0.68107(12) 0.0283(5) Uani d . . . 1 . .
H H10 0.636644 0.595453 0.731194 0.034 Uiso calc U . R 1 . .
C C11 0.58122(9) 0.55895(17) 0.63479(12) 0.0276(4) Uani d . . . 1 . .
H H11 0.557381 0.529284 0.654074 0.033 Uiso calc U . R 1 . .
C C12 0.60172(9) 0.60330(17) 0.53687(12) 0.0278(4) Uani d . . . 1 . .
H H12 0.592357 0.605725 0.486526 0.033 Uiso calc U . R 1 . .
C C13 0.64982(9) 0.64311(17) 0.57987(12) 0.0280(4) Uani d . . . 1 . .
H H13 0.67311 0.67164 0.559215 0.034 Uiso calc U . R 1 . .
C C14 0.81443(9) 0.45761(18) 0.98748(12) 0.0282(4) Uani d . . . 1 . .
C C15 0.79818(10) 0.36540(19) 1.01010(13) 0.0327(5) Uani d . . . 1 . .
H H15 0.765268 0.335905 0.981991 0.039 Uiso calc U . R 1 . .
C C16 0.82931(10) 0.3153(2) 1.07331(14) 0.0362(5) Uani d . . . 1 . .
H H16 0.817316 0.253161 1.088015 0.043 Uiso calc U . R 1 . .
C C17 0.87740(11) 0.3569(2) 1.11397(14) 0.0384(6) Uani d . . . 1 . .
H H17 0.898976 0.321933 1.156031 0.046 Uiso calc U . R 1 . .
C C18 0.89453(10) 0.4488(2) 1.09418(13) 0.0335(5) Uani d . . . 1 . .
H H18 0.927387 0.477936 1.122897 0.04 Uiso calc U . R 1 . .
C C19 0.86308(10) 0.49850(19) 1.03160(13) 0.0313(5) Uani d . . . 1 . .
H H19 0.874926 0.561983 1.018364 0.038 Uiso calc U . R 1 . .
C C20 0.69960(9) 0.45560(17) 0.83980(12) 0.0269(4) Uani d . . . 1 . .
C C21 0.68619(9) 0.39109(17) 0.77985(13) 0.0301(5) Uani d . . . 1 . .
H H21 0.71164 0.375921 0.759187 0.036 Uiso calc U . R 1 . .
C C22 0.63599(10) 0.34878(19) 0.75003(14) 0.0359(5) Uani d . . . 1 . .
H H22 0.627543 0.303728 0.709935 0.043 Uiso calc U . R 1 . .
C C23 0.59832(10) 0.3726(2) 0.77906(15) 0.0393(6) Uani d . . . 1 . .
H H23 0.563824 0.345101 0.758084 0.047 Uiso calc U . R 1 . .
C C24 0.61076(10) 0.4360(2) 0.83814(15) 0.0375(6) Uani d . . . 1 . .
H H24 0.584933 0.452045 0.857964 0.045 Uiso calc U . R 1 . .
C C25 0.66124(9) 0.47667(19) 0.86875(14) 0.0327(5) Uani d . . . 1 . .
H H25 0.669748 0.519393 0.909994 0.039 Uiso calc U . R 1 . .
C C26 0.77653(8) 0.68833(16) 0.89829(11) 0.0240(4) Uani d . . . 1 . .
C C27 0.82098(10) 0.74703(19) 0.90698(16) 0.0384(6) Uani d . . . 1 . .
H H27 0.851302 0.713864 0.904311 0.046 Uiso calc U . R 1 . .
C C28 0.82199(11) 0.8535(2) 0.91952(18) 0.0469(7) Uani d . . . 1 . .
H H28 0.852644 0.892574 0.924447 0.056 Uiso calc U . R 1 . .
C C29 0.77876(11) 0.90259(19) 0.92485(14) 0.0376(6) Uani d . . . 1 . .
H H29 0.779718 0.975171 0.934371 0.045 Uiso calc U . R 1 . .
C C30 0.73419(12) 0.8459(2) 0.91632(17) 0.0434(6) Uani d . . . 1 . .
H H30 0.704127 0.87942 0.919568 0.052 Uiso calc U . R 1 . .
C C31 0.73313(10) 0.7393(2) 0.90288(16) 0.0395(6) Uani d . . . 1 . .
H H31 0.702074 0.700875 0.896754 0.047 Uiso calc U . R 1 . .
C C32 0.45909(8) 0.67707(19) 0.55750(14) 0.0331(5) Uani d U . D 1 . .
C C33 0.46678(9) 0.75110(19) 0.51246(14) 0.0347(5) Uani d . . . 1 . .
H H33 0.464709 0.822362 0.523831 0.042 Uiso calc U . R 1 . .
C C34 0.47749(9) 0.72746(18) 0.45068(14) 0.0340(5) Uani d . . . 1 . .
C C36 0.47803(11) 0.8211(2) 0.40321(17) 0.0424(6) Uani d . . . 1 . .
C C35 0.44452(10) 0.7162(2) 0.61981(16) 0.0415(6) Uani d U . D 1 . .
F F1A 0.39487(19) 0.6965(5) 0.6067(4) 0.0594(18) Uani d U P D 0.64 A 1
F F2A 0.4530(3) 0.8169(4) 0.6311(4) 0.0513(17) Uani d U P D 0.64 A 1
F F3A 0.4730(3) 0.6654(6) 0.6779(3) 0.068(2) Uani d U P D 0.64 A 1
F F4A 0.3925(4) 0.7425(12) 0.6008(11) 0.074(5) Uani d U P D 0.25 A 2
F F5A 0.4691(7) 0.8024(10) 0.6545(11) 0.066(5) Uani d U P D 0.25 A 2
F F6A 0.4505(6) 0.6541(14) 0.6767(8) 0.068(5) Uani d U P D 0.25 A 2
F F7A 0.4293(10) 0.8166(11) 0.6144(16) 0.057(6) Uani d U P D 0.11 A 3
F F8A 0.4877(7) 0.714(2) 0.6795(9) 0.057(6) Uani d U P D 0.11 A 3
F F9A 0.4080(8) 0.6650(19) 0.6348(14) 0.056(6) Uani d U P D 0.11 A 3


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C26 . 2.131(2) ?
Sn1 C20 . 2.139(2) ?
Sn1 C1 . 2.147(2) ?
Sn1 C14 . 2.167(2) ?
Cu1 N2 5_666 1.9924(18) ?
Cu1 N2 . 1.9924(18) ?
Cu1 O1 5_666 2.0475(18) ?
Cu1 O1 . 2.0476(18) ?
Cu1 O2 . 2.2584(18) ?
Cu1 O2 5_666 2.2585(18) ?
F4 C36 . 1.323(3) ?
F5 C36 . 1.330(3) ?
F6 C36 . 1.339(3) ?
O1 C32 . 1.262(3) ?
O2 C34 . 1.242(3) ?
N1 C7 . 1.266(3) ?
N1 C8 . 1.468(3) ?
N2 C12 . 1.341(3) ?
N2 C11 . 1.342(3) ?
C1 C6 . 1.391(3) ?
C1 C2 . 1.401(3) ?
C2 C3 . 1.395(4) ?
C2 C7 . 1.470(3) ?
C3 C4 . 1.380(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.375(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.392(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.512(3) ?
C8 H8A . 0.99 ?
C8 H8AB . 0.99 ?
C9 C13 . 1.389(3) ?
C9 C10 . 1.390(3) ?
C10 C11 . 1.382(3) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C15 . 1.397(3) ?
C14 C19 . 1.405(3) ?
C15 C16 . 1.403(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.378(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.381(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.394(3) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.397(3) ?
C20 C21 . 1.397(3) ?
C21 C22 . 1.392(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.389(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.377(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(3) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.385(3) ?
C26 C31 . 1.386(3) ?
C27 C28 . 1.389(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.377(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.374(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.394(4) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.380(4) ?
C32 C35 . 1.530(4) ?
C33 C34 . 1.408(4) ?
C33 H33 . 0.95 ?
C34 C36 . 1.539(4) ?
C35 F1A . 1.309(5) ?
C35 F9A . 1.317(12) ?
C35 F3A . 1.317(5) ?
C35 F2A . 1.319(6) ?
C35 F8A . 1.344(12) ?
C35 F7A . 1.346(13) ?
C35 F5A . 1.351(11) ?
C35 F6A . 1.355(11) ?
C35 F4A . 1.373(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C26 Sn1 C20 . . 114.81(8) ?
C26 Sn1 C1 . . 115.80(8) ?
C20 Sn1 C1 . . 114.29(8) ?
C26 Sn1 C14 . . 105.58(8) ?
C20 Sn1 C14 . . 106.46(9) ?
C1 Sn1 C14 . . 97.38(8) ?
N2 Cu1 N2 5_666 . 180.00(15) ?
N2 Cu1 O1 5_666 5_666 89.56(7) ?
N2 Cu1 O1 . 5_666 90.44(7) ?
N2 Cu1 O1 5_666 . 90.44(7) ?
N2 Cu1 O1 . . 89.56(7) ?
O1 Cu1 O1 5_666 . 180.00(7) ?
N2 Cu1 O2 5_666 . 89.92(7) ?
N2 Cu1 O2 . . 90.08(7) ?
O1 Cu1 O2 5_666 . 93.50(7) ?
O1 Cu1 O2 . . 86.50(7) ?
N2 Cu1 O2 5_666 5_666 90.08(7) ?
N2 Cu1 O2 . 5_666 89.92(7) ?
O1 Cu1 O2 5_666 5_666 86.50(7) ?
O1 Cu1 O2 . 5_666 93.50(7) ?
O2 Cu1 O2 . 5_666 180.0 ?
C32 O1 Cu1 . . 124.24(18) ?
C34 O2 Cu1 . . 120.06(17) ?
C7 N1 C8 . . 117.4(2) ?
C12 N2 C11 . . 118.37(19) ?
C12 N2 Cu1 . . 121.19(15) ?
C11 N2 Cu1 . . 120.42(15) ?
C6 C1 C2 . . 117.7(2) ?
C6 C1 Sn1 . . 119.99(16) ?
C2 C1 Sn1 . . 122.34(16) ?
C3 C2 C1 . . 120.2(2) ?
C3 C2 C7 . . 119.1(2) ?
C1 C2 C7 . . 120.6(2) ?
C4 C3 C2 . . 121.0(2) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C5 C4 C3 . . 119.5(2) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 119.9(2) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C1 C6 C5 . . 121.8(2) ?
C1 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
N1 C7 C2 . . 122.0(2) ?
N1 C7 H7 . . 119.0 ?
C2 C7 H7 . . 119.0 ?
N1 C8 C9 . . 111.04(18) ?
N1 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
N1 C8 H8AB . . 109.4 ?
C9 C8 H8AB . . 109.4 ?
H8A C8 H8AB . . 108.0 ?
C13 C9 C10 . . 118.0(2) ?
C13 C9 C8 . . 120.6(2) ?
C10 C9 C8 . . 121.4(2) ?
C11 C10 C9 . . 119.3(2) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
N2 C11 C10 . . 122.5(2) ?
N2 C11 H11 . . 118.8 ?
C10 C11 H11 . . 118.8 ?
N2 C12 C13 . . 122.4(2) ?
N2 C12 H12 . . 118.8 ?
C13 C12 H12 . . 118.8 ?
C12 C13 C9 . . 119.4(2) ?
C12 C13 H13 . . 120.3 ?
C9 C13 H13 . . 120.3 ?
C15 C14 C19 . . 116.8(2) ?
C15 C14 Sn1 . . 123.63(18) ?
C19 C14 Sn1 . . 118.72(17) ?
C14 C15 C16 . . 121.6(2) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C17 C16 C15 . . 119.6(2) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.7(2) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C19 . . 119.3(2) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C18 C19 C14 . . 122.1(2) ?
C18 C19 H19 . . 119.0 ?
C14 C19 H19 . . 119.0 ?
C25 C20 C21 . . 118.2(2) ?
C25 C20 Sn1 . . 121.68(18) ?
C21 C20 Sn1 . . 120.08(17) ?
C22 C21 C20 . . 120.8(2) ?
C22 C21 H21 . . 119.6 ?
C20 C21 H21 . . 119.6 ?
C23 C22 C21 . . 119.8(2) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C24 C23 C22 . . 120.3(2) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 119.9(2) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C24 C25 C20 . . 121.0(2) ?
C24 C25 H25 . . 119.5 ?
C20 C25 H25 . . 119.5 ?
C27 C26 C31 . . 117.8(2) ?
C27 C26 Sn1 . . 120.94(17) ?
C31 C26 Sn1 . . 121.24(17) ?
C26 C27 C28 . . 121.2(2) ?
C26 C27 H27 . . 119.4 ?
C28 C27 H27 . . 119.4 ?
C29 C28 C27 . . 120.3(3) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C30 C29 C28 . . 119.6(2) ?
C30 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
C29 C30 C31 . . 120.0(2) ?
C29 C30 H30 . . 120.0 ?
C31 C30 H30 . . 120.0 ?
C26 C31 C30 . . 121.2(2) ?
C26 C31 H31 . . 119.4 ?
C30 C31 H31 . . 119.4 ?
O1 C32 C33 . . 129.7(3) ?
O1 C32 C35 . . 113.1(2) ?
C33 C32 C35 . . 117.2(2) ?
C32 C33 C34 . . 124.0(2) ?
C32 C33 H33 . . 118.0 ?
C34 C33 H33 . . 118.0 ?
O2 C34 C33 . . 128.9(2) ?
O2 C34 C36 . . 115.7(2) ?
C33 C34 C36 . . 115.5(2) ?
F4 C36 F5 . . 107.9(2) ?
F4 C36 F6 . . 106.1(3) ?
F5 C36 F6 . . 106.6(2) ?
F4 C36 C34 . . 113.0(2) ?
F5 C36 C34 . . 112.4(2) ?
F6 C36 C34 . . 110.5(2) ?
F1A C35 F3A . . 108.6(4) ?
F1A C35 F2A . . 109.2(4) ?
F3A C35 F2A . . 108.8(5) ?
F9A C35 F8A . . 106.1(13) ?
F9A C35 F7A . . 105.0(14) ?
F8A C35 F7A . . 103.7(14) ?
F5A C35 F6A . . 99.3(11) ?
F5A C35 F4A . . 102.3(10) ?
F6A C35 F4A . . 100.1(9) ?
F1A C35 C32 . . 109.2(4) ?
F9A C35 C32 . . 117.8(13) ?
F3A C35 C32 . . 108.5(4) ?
F2A C35 C32 . . 112.5(5) ?
F8A C35 C32 . . 108.6(11) ?
F7A C35 C32 . . 114.4(14) ?
F5A C35 C32 . . 117.6(10) ?
F6A C35 C32 . . 120.7(9) ?
F4A C35 C32 . . 113.7(9) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 1.0(3) ?
Sn1 C1 C2 C3 . . . . -179.99(19) ?
C6 C1 C2 C7 . . . . -175.9(2) ?
Sn1 C1 C2 C7 . . . . 3.1(3) ?
C1 C2 C3 C4 . . . . -0.4(4) ?
C7 C2 C3 C4 . . . . 176.5(3) ?
C2 C3 C4 C5 . . . . -0.7(4) ?
C3 C4 C5 C6 . . . . 1.2(4) ?
C2 C1 C6 C5 . . . . -0.5(3) ?
Sn1 C1 C6 C5 . . . . -179.53(17) ?
C4 C5 C6 C1 . . . . -0.6(4) ?
C8 N1 C7 C2 . . . . 175.4(2) ?
C3 C2 C7 N1 . . . . 171.6(2) ?
C1 C2 C7 N1 . . . . -11.4(4) ?
C7 N1 C8 C9 . . . . 104.3(2) ?
N1 C8 C9 C13 . . . . -113.4(2) ?
N1 C8 C9 C10 . . . . 67.1(3) ?
C13 C9 C10 C11 . . . . 0.2(3) ?
C8 C9 C10 C11 . . . . 179.8(2) ?
C12 N2 C11 C10 . . . . 0.1(3) ?
Cu1 N2 C11 C10 . . . . 178.22(17) ?
C9 C10 C11 N2 . . . . -0.4(3) ?
C11 N2 C12 C13 . . . . 0.5(3) ?
Cu1 N2 C12 C13 . . . . -177.68(17) ?
N2 C12 C13 C9 . . . . -0.6(3) ?
C10 C9 C13 C12 . . . . 0.3(3) ?
C8 C9 C13 C12 . . . . -179.3(2) ?
C19 C14 C15 C16 . . . . -0.9(3) ?
Sn1 C14 C15 C16 . . . . 168.42(19) ?
C14 C15 C16 C17 . . . . -0.8(4) ?
C15 C16 C17 C18 . . . . 1.9(4) ?
C16 C17 C18 C19 . . . . -1.3(4) ?
C17 C18 C19 C14 . . . . -0.4(4) ?
C15 C14 C19 C18 . . . . 1.5(3) ?
Sn1 C14 C19 C18 . . . . -168.36(18) ?
C25 C20 C21 C22 . . . . -0.2(3) ?
Sn1 C20 C21 C22 . . . . -177.70(17) ?
C20 C21 C22 C23 . . . . 1.5(3) ?
C21 C22 C23 C24 . . . . -1.4(4) ?
C22 C23 C24 C25 . . . . 0.2(4) ?
C23 C24 C25 C20 . . . . 1.1(4) ?
C21 C20 C25 C24 . . . . -1.1(3) ?
Sn1 C20 C25 C24 . . . . 176.39(18) ?
C31 C26 C27 C28 . . . . -0.3(4) ?
Sn1 C26 C27 C28 . . . . -178.1(2) ?
C26 C27 C28 C29 . . . . 1.2(5) ?
C27 C28 C29 C30 . . . . -1.2(5) ?
C28 C29 C30 C31 . . . . 0.5(4) ?
C27 C26 C31 C30 . . . . -0.5(4) ?
Sn1 C26 C31 C30 . . . . 177.3(2) ?
C29 C30 C31 C26 . . . . 0.4(5) ?
Cu1 O1 C32 C33 . . . . 19.0(3) ?
Cu1 O1 C32 C35 . . . . -161.47(15) ?
O1 C32 C33 C34 . . . . 3.1(4) ?
C35 C32 C33 C34 . . . . -176.4(2) ?
Cu1 O2 C34 C33 . . . . -12.9(3) ?
Cu1 O2 C34 C36 . . . . 169.14(15) ?
C32 C33 C34 O2 . . . . -5.1(4) ?
C32 C33 C34 C36 . . . . 172.8(2) ?
O2 C34 C36 F4 . . . . -15.6(3) ?
C33 C34 C36 F4 . . . . 166.2(2) ?
O2 C34 C36 F5 . . . . -138.0(2) ?
C33 C34 C36 F5 . . . . 43.8(3) ?
O2 C34 C36 F6 . . . . 103.1(3) ?
C33 C34 C36 F6 . . . . -75.2(3) ?
O1 C32 C35 F1A . . . . -72.7(4) ?
C33 C32 C35 F1A . . . . 106.8(4) ?
O1 C32 C35 F9A . . . . -41.1(13) ?
C33 C32 C35 F9A . . . . 138.4(13) ?
O1 C32 C35 F3A . . . . 45.5(5) ?
C33 C32 C35 F3A . . . . -135.0(4) ?
O1 C32 C35 F2A . . . . 165.9(3) ?
C33 C32 C35 F2A . . . . -14.5(4) ?
O1 C32 C35 F8A . . . . 79.5(11) ?
C33 C32 C35 F8A . . . . -101.0(11) ?
O1 C32 C35 F7A . . . . -165.3(12) ?
C33 C32 C35 F7A . . . . 14.3(12) ?
O1 C32 C35 F5A . . . . 140.4(8) ?
C33 C32 C35 F5A . . . . -40.0(9) ?
O1 C32 C35 F6A . . . . 18.9(9) ?
C33 C32 C35 F6A . . . . -161.5(9) ?
O1 C32 C35 F4A . . . . -100.0(7) ?
C33 C32 C35 F4A . . . . 79.5(7) ?



