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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2215487'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
2,3,4,5,6-pentafluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H24 F10 I4 N4 O4 Sn'
_chemical_formula_weight         1657.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   8.1405(2)
_cell_length_b                   12.0603(3)
_cell_length_c                   14.9740(4)
_cell_angle_alpha                70.718(2)
_cell_angle_beta                 85.026(2)
_cell_angle_gamma                83.285(2)
_cell_volume                     1376.30(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11927
_cell_measurement_theta_min      3.3490
_cell_measurement_theta_max      27.3940

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17017
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.232
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4835
_reflns_number_gt                4166
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+2.9984P] 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         4835
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.500000 0.500000 0.500000 0.02905(13) Uani 1 2 d S . P . .
F1 F 0.6673(5) 0.9799(3) 0.3523(3) 0.0747(10) Uani 1 1 d . . . . .
F2 F 0.8194(5) 1.1147(3) 0.4211(3) 0.0951(13) Uani 1 1 d . . . . .
F3 F 0.8683(5) 1.0492(3) 0.6089(3) 0.0922(13) Uani 1 1 d . . . . .
F4 F 0.7453(6) 0.8515(4) 0.7277(3) 0.1035(15) Uani 1 1 d . . . . .
F5 F 0.5960(5) 0.7126(3) 0.6606(2) 0.0741(10) Uani 1 1 d . . . . .
I1 I -0.16179(9) 0.73861(5) 0.99379(4) 0.1222(3) Uani 1 1 d . . . . .
I2 I -0.35557(6) 1.01008(5) 0.09322(4) 0.0937(2) Uani 1 1 d . . . . .
N1 N 0.5277(4) 0.4472(3) 0.6463(3) 0.0334(8) Uani 1 1 d . . . . .
N2 N 0.2637(4) 0.5776(3) 0.5185(3) 0.0323(8) Uani 1 1 d . . . . .
O1 O 0.6082(4) 0.6526(3) 0.4949(2) 0.0403(8) Uani 1 1 d . . . . .
O2 O 0.4429(5) 0.8014(3) 0.4070(3) 0.0614(10) Uani 1 1 d . . . . .
C1 C 0.6644(5) 0.3834(4) 0.6923(3) 0.0363(10) Uani 1 1 d . . . . .
C2 C 0.6386(6) 0.3735(5) 0.7904(4) 0.0458(12) Uani 1 1 d . . . . .
H2 H 0.710552 0.333559 0.838107 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4905(6) 0.4328(5) 0.8011(4) 0.0460(12) Uani 1 1 d . . . . .
H3 H 0.443144 0.441452 0.857483 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4198(5) 0.4800(4) 0.7106(3) 0.0355(10) Uani 1 1 d . . . . .
C5 C 0.2670(5) 0.5478(4) 0.6904(3) 0.0358(10) Uani 1 1 d . . . . .
C6 C 0.1957(5) 0.5916(4) 0.6025(3) 0.0340(10) Uani 1 1 d . . . . .
C7 C 0.0419(5) 0.6631(4) 0.5819(4) 0.0420(11) Uani 1 1 d . . . . .
H7 H -0.031871 0.684649 0.625625 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0228(5) 0.6936(4) 0.4890(4) 0.0422(12) Uani 1 1 d . . . . .
H8 H -0.066402 0.740745 0.456956 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1619(5) 0.6420(4) 0.4469(3) 0.0333(10) Uani 1 1 d . . . . .
C10 C 0.1934(5) 0.6611(4) 0.3495(3) 0.0360(10) Uani 1 1 d . . . . .
C11 C 0.1711(6) 0.5832(4) 0.7690(3) 0.0417(11) Uani 1 1 d . . . . .
C12 C 0.2291(8) 0.6630(6) 0.8030(5) 0.0672(17) Uani 1 1 d . . . . .
H12 H 0.333081 0.689124 0.782050 0.081 Uiso 1 1 calc R U . . .
C13 C 0.1329(10) 0.7052(7) 0.8690(5) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.172407 0.759997 0.891262 0.103 Uiso 1 1 calc R U . . .
C14 C -0.0170(9) 0.6665(6) 0.9004(4) 0.0659(17) Uani 1 1 d . . . . .
C15 C -0.0736(8) 0.5845(6) 0.8708(5) 0.0731(19) Uani 1 1 d . . . . .
H15 H -0.175564 0.556303 0.894357 0.088 Uiso 1 1 calc R U . . .
C16 C 0.0209(7) 0.5424(5) 0.8048(4) 0.0617(16) Uani 1 1 d . . . . .
H16 H -0.018393 0.485637 0.784734 0.074 Uiso 1 1 calc R U . . .
C17 C 0.0671(5) 0.7397(4) 0.2854(3) 0.0383(11) Uani 1 1 d . . . . .
C18 C 0.1083(6) 0.8454(4) 0.2192(4) 0.0475(12) Uani 1 1 d . . . . .
H18 H 0.216957 0.864865 0.212138 0.057 Uiso 1 1 calc R U . . .
C19 C -0.0114(7) 0.9220(5) 0.1637(4) 0.0577(14) Uani 1 1 d . . . . .
H19 H 0.016859 0.992305 0.118914 0.069 Uiso 1 1 calc R U . . .
C20 C -0.1730(7) 0.8934(5) 0.1753(4) 0.0521(14) Uani 1 1 d . . . . .
C21 C -0.2162(6) 0.7897(5) 0.2392(4) 0.0501(13) Uani 1 1 d . . . . .
H21 H -0.325029 0.770792 0.245510 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0969(5) 0.7130(5) 0.2946(4) 0.0445(12) Uani 1 1 d . . . . .
H22 H -0.126387 0.642528 0.338695 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5475(6) 0.7598(4) 0.4637(4) 0.0391(11) Uani 1 1 d . . . . .
C24 C 0.6279(5) 0.8393(4) 0.5037(4) 0.0401(11) Uani 1 1 d . . . . .
C25 C 0.6846(6) 0.9448(4) 0.4457(4) 0.0477(13) Uani 1 1 d . . . . .
C26 C 0.7641(7) 1.0151(5) 0.4805(5) 0.0584(16) Uani 1 1 d . . . . .
C27 C 0.7865(7) 0.9839(5) 0.5742(5) 0.0622(17) Uani 1 1 d . . . . .
C28 C 0.7264(7) 0.8822(6) 0.6347(5) 0.0603(16) Uani 1 1 d . . . . .
C29 C 0.6505(6) 0.8121(5) 0.5988(4) 0.0501(13) 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
Sn1 N2 2.077(3) . ?
Sn1 N2 2.077(3) 2_666 ?
Sn1 N1 2.094(4) . ?
Sn1 N1 2.094(4) 2_666 ?
Sn1 O1 2.108(3) . ?
Sn1 O1 2.108(3) 2_666 ?
F1 C25 1.337(6) . ?
F2 C26 1.337(7) . ?
F3 C27 1.337(6) . ?
F4 C28 1.335(7) . ?
F5 C29 1.347(6) . ?
I1 C14 2.093(5) . ?
I2 C20 2.094(5) . ?
N1 C4 1.371(5) . ?
N1 C1 1.374(6) . ?
N2 C9 1.376(6) . ?
N2 C6 1.382(6) . ?
O1 C23 1.275(6) . ?
O2 C23 1.201(6) . ?
C1 C10 1.404(6) 2_666 ?
C1 C2 1.432(7) . ?
C2 C3 1.353(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.428(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(6) . ?
C5 C6 1.397(7) . ?
C5 C11 1.507(6) . ?
C6 C7 1.430(6) . ?
C7 C8 1.334(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.427(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(6) . ?
C10 C17 1.490(6) . ?
C11 C12 1.370(7) . ?
C11 C16 1.371(7) . ?
C12 C13 1.398(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(9) . ?
C15 C16 1.391(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 C22 1.394(6) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(8) . ?
C21 C22 1.382(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.516(7) . ?
C24 C29 1.375(7) . ?
C24 C25 1.387(7) . ?
C25 C26 1.374(7) . ?
C26 C27 1.350(9) . ?
C27 C28 1.376(9) . ?
C28 C29 1.366(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N2 180.0 . 2_666 ?
N2 Sn1 N1 89.94(14) . . ?
N2 Sn1 N1 90.06(14) 2_666 . ?
N2 Sn1 N1 90.06(14) . 2_666 ?
N2 Sn1 N1 89.94(14) 2_666 2_666 ?
N1 Sn1 N1 180.0 . 2_666 ?
N2 Sn1 O1 91.71(13) . . ?
N2 Sn1 O1 88.29(13) 2_666 . ?
N1 Sn1 O1 85.40(14) . . ?
N1 Sn1 O1 94.59(14) 2_666 . ?
N2 Sn1 O1 88.29(13) . 2_666 ?
N2 Sn1 O1 91.71(13) 2_666 2_666 ?
N1 Sn1 O1 94.60(14) . 2_666 ?
N1 Sn1 O1 85.40(14) 2_666 2_666 ?
O1 Sn1 O1 180.0 . 2_666 ?
C4 N1 C1 108.6(4) . . ?
C4 N1 Sn1 125.6(3) . . ?
C1 N1 Sn1 125.5(3) . . ?
C9 N2 C6 108.4(3) . . ?
C9 N2 Sn1 125.4(3) . . ?
C6 N2 Sn1 125.2(3) . . ?
C23 O1 Sn1 128.1(3) . . ?
N1 C1 C10 126.2(4) . 2_666 ?
N1 C1 C2 107.8(4) . . ?
C10 C1 C2 125.9(4) 2_666 . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 125.7(4) . . ?
N1 C4 C3 107.8(4) . . ?
C5 C4 C3 126.5(4) . . ?
C6 C5 C4 126.6(4) . . ?
C6 C5 C11 115.3(4) . . ?
C4 C5 C11 118.1(4) . . ?
N2 C6 C5 126.4(4) . . ?
N2 C6 C7 107.3(4) . . ?
C5 C6 C7 126.3(4) . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 108.8(4) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C10 126.8(4) . . ?
N2 C9 C8 107.3(4) . . ?
C10 C9 C8 125.8(4) . . ?
C1 C10 C9 125.7(4) 2_666 . ?
C1 C10 C17 117.6(4) 2_666 . ?
C9 C10 C17 116.6(4) . . ?
C12 C11 C16 118.2(5) . . ?
C12 C11 C5 120.1(4) . . ?
C16 C11 C5 121.6(5) . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 I1 118.7(5) . . ?
C15 C14 I1 120.7(5) . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.0(6) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 118.6(4) . . ?
C18 C17 C10 120.3(4) . . ?
C22 C17 C10 121.0(4) . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 I2 119.1(4) . . ?
C19 C20 I2 119.9(4) . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C17 120.9(5) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O2 C23 O1 127.8(5) . . ?
O2 C23 C24 119.8(4) . . ?
O1 C23 C24 112.4(4) . . ?
C29 C24 C25 115.5(5) . . ?
C29 C24 C23 122.8(4) . . ?
C25 C24 C23 121.6(5) . . ?
F1 C25 C26 117.5(5) . . ?
F1 C25 C24 120.3(4) . . ?
C26 C25 C24 122.2(6) . . ?
F2 C26 C27 120.1(5) . . ?
F2 C26 C25 119.7(6) . . ?
C27 C26 C25 120.2(5) . . ?
F3 C27 C26 121.1(6) . . ?
F3 C27 C28 119.5(6) . . ?
C26 C27 C28 119.4(5) . . ?
F4 C28 C29 120.4(6) . . ?
F4 C28 C27 120.0(5) . . ?
C29 C28 C27 119.6(6) . . ?
F5 C29 C28 117.4(5) . . ?
F5 C29 C24 119.7(4) . . ?
C28 C29 C24 122.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C10 -176.7(4) . . . 2_666 ?
Sn1 N1 C1 C10 -2.5(6) . . . 2_666 ?
C4 N1 C1 C2 1.5(5) . . . . ?
Sn1 N1 C1 C2 175.8(3) . . . . ?
N1 C1 C2 C3 -1.3(6) . . . . ?
C10 C1 C2 C3 176.9(5) 2_666 . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 N1 C4 C5 178.9(4) . . . . ?
Sn1 N1 C4 C5 4.6(6) . . . . ?
C1 N1 C4 C3 -1.1(5) . . . . ?
Sn1 N1 C4 C3 -175.4(3) . . . . ?
C2 C3 C4 N1 0.3(6) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
N1 C4 C5 C6 1.7(7) . . . . ?
C3 C4 C5 C6 -178.3(5) . . . . ?
N1 C4 C5 C11 -175.3(4) . . . . ?
C3 C4 C5 C11 4.7(7) . . . . ?
C9 N2 C6 C5 -174.9(4) . . . . ?
Sn1 N2 C6 C5 -5.7(6) . . . . ?
C9 N2 C6 C7 2.7(5) . . . . ?
Sn1 N2 C6 C7 171.9(3) . . . . ?
C4 C5 C6 N2 -1.1(7) . . . . ?
C11 C5 C6 N2 175.9(4) . . . . ?
C4 C5 C6 C7 -178.3(5) . . . . ?
C11 C5 C6 C7 -1.3(7) . . . . ?
N2 C6 C7 C8 -2.1(5) . . . . ?
C5 C6 C7 C8 175.6(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 N2 C9 C10 173.4(4) . . . . ?
Sn1 N2 C9 C10 4.2(6) . . . . ?
C6 N2 C9 C8 -2.4(5) . . . . ?
Sn1 N2 C9 C8 -171.5(3) . . . . ?
C7 C8 C9 N2 1.1(5) . . . . ?
C7 C8 C9 C10 -174.7(4) . . . . ?
N2 C9 C10 C1 0.5(7) . . . 2_666 ?
C8 C9 C10 C1 175.5(4) . . . 2_666 ?
N2 C9 C10 C17 -176.8(4) . . . . ?
C8 C9 C10 C17 -1.9(6) . . . . ?
C6 C5 C11 C12 -108.4(6) . . . . ?
C4 C5 C11 C12 68.9(7) . . . . ?
C6 C5 C11 C16 68.0(6) . . . . ?
C4 C5 C11 C16 -114.6(6) . . . . ?
C16 C11 C12 C13 -3.1(10) . . . . ?
C5 C11 C12 C13 173.5(6) . . . . ?
C11 C12 C13 C14 0.8(12) . . . . ?
C12 C13 C14 C15 1.9(12) . . . . ?
C12 C13 C14 I1 -176.9(6) . . . . ?
C13 C14 C15 C16 -2.2(11) . . . . ?
I1 C14 C15 C16 176.6(5) . . . . ?
C12 C11 C16 C15 2.8(9) . . . . ?
C5 C11 C16 C15 -173.7(6) . . . . ?
C14 C15 C16 C11 -0.2(10) . . . . ?
C1 C10 C17 C18 -60.8(6) 2_666 . . . ?
C9 C10 C17 C18 116.8(5) . . . . ?
C1 C10 C17 C22 123.6(5) 2_666 . . . ?
C9 C10 C17 C22 -58.9(6) . . . . ?
C22 C17 C18 C19 -0.2(8) . . . . ?
C10 C17 C18 C19 -175.9(5) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C19 C20 C21 -1.3(8) . . . . ?
C18 C19 C20 I2 179.0(4) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
I2 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C17 -0.6(7) . . . . ?
C18 C17 C22 C21 0.1(7) . . . . ?
C10 C17 C22 C21 175.8(4) . . . . ?
Sn1 O1 C23 O2 -23.9(7) . . . . ?
Sn1 O1 C23 C24 158.5(3) . . . . ?
O2 C23 C24 C29 133.8(5) . . . . ?
O1 C23 C24 C29 -48.4(6) . . . . ?
O2 C23 C24 C25 -46.6(7) . . . . ?
O1 C23 C24 C25 131.2(5) . . . . ?
C29 C24 C25 F1 -179.4(4) . . . . ?
C23 C24 C25 F1 0.9(7) . . . . ?
C29 C24 C25 C26 2.5(7) . . . . ?
C23 C24 C25 C26 -177.1(5) . . . . ?
F1 C25 C26 F2 0.4(8) . . . . ?
C24 C25 C26 F2 178.5(5) . . . . ?
F1 C25 C26 C27 -179.5(5) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
F2 C26 C27 F3 -2.1(9) . . . . ?
C25 C26 C27 F3 177.8(5) . . . . ?
F2 C26 C27 C28 178.9(5) . . . . ?
C25 C26 C27 C28 -1.2(9) . . . . ?
F3 C27 C28 F4 2.2(8) . . . . ?
C26 C27 C28 F4 -178.8(5) . . . . ?
F3 C27 C28 C29 -176.6(5) . . . . ?
C26 C27 C28 C29 2.4(9) . . . . ?
F4 C28 C29 F5 0.3(8) . . . . ?
C27 C28 C29 F5 179.0(5) . . . . ?
F4 C28 C29 C24 -179.9(5) . . . . ?
C27 C28 C29 C24 -1.2(9) . . . . ?
C25 C24 C29 F5 178.5(4) . . . . ?
C23 C24 C29 F5 -1.8(7) . . . . ?
C25 C24 C29 C28 -1.3(7) . . . . ?
C23 C24 C29 C28 178.4(5) . . . . ?

_refine_diff_density_max         1.596
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2215489'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            4-fluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H44 F2 I4 N4 O4 Sn'
_chemical_formula_weight         1597.32

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'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.2789(3)
_cell_length_b                   16.8821(4)
_cell_length_c                   12.1517(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.370(2)
_cell_angle_gamma                90
_cell_volume                     2911.18(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15226
_cell_measurement_theta_min      3.3410
_cell_measurement_theta_max      27.1190

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22453
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5112
_reflns_number_gt                4171
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+5.3137P] 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         5112
_refine_ls_number_parameters     355
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.071
_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 0.500000 0.500000 0.500000 0.03433(16) Uani 1 2 d S . P . .
I1 I 0.15983(4) 0.06148(3) 0.10039(5) 0.0786(2) Uani 1 1 d . . . . .
I2 I 0.00144(3) 0.83140(3) 0.12322(4) 0.0736(2) Uani 1 1 d . . . . .
N1 N 0.3719(3) 0.4821(3) 0.4030(3) 0.0387(10) Uani 1 1 d . . . . .
N2 N 0.5283(3) 0.3785(3) 0.4904(4) 0.0395(10) Uani 1 1 d . . . . .
O1 O 0.5723(3) 0.5087(2) 0.3615(3) 0.0493(10) Uani 1 1 d . . . . .
O2 O 0.4833(3) 0.5836(3) 0.2406(4) 0.0620(12) Uani 1 1 d . . . . .
F1 F 0.7602(4) 0.4196(4) -0.0595(4) 0.1125(19) Uani 1 1 d . . . . .
C1 C 0.3088(4) 0.5406(3) 0.3677(4) 0.0375(12) Uani 1 1 d . . . . .
C2 C 0.2352(4) 0.5051(4) 0.2947(5) 0.0478(14) Uani 1 1 d . . . . .
H2 H 0.183142 0.531260 0.258850 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2540(4) 0.4277(4) 0.2870(5) 0.0476(14) Uani 1 1 d . . . . .
H3 H 0.216966 0.390692 0.245550 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3407(4) 0.4122(3) 0.3534(4) 0.0387(12) Uani 1 1 d . . . . .
C5 C 0.3879(4) 0.3400(3) 0.3646(4) 0.0404(12) Uani 1 1 d . . . . .
C6 C 0.4755(4) 0.3249(3) 0.4271(5) 0.0417(12) Uani 1 1 d . . . . .
C7 C 0.5247(4) 0.2504(4) 0.4350(5) 0.0527(15) Uani 1 1 d . . . . .
H7 H 0.505354 0.203542 0.399323 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6044(4) 0.2616(4) 0.5043(5) 0.0524(15) Uani 1 1 d . . . . .
H8 H 0.649202 0.222973 0.525861 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6084(4) 0.3420(3) 0.5385(5) 0.0414(12) Uani 1 1 d . . . . .
C10 C 0.3182(4) 0.6216(3) 0.3928(4) 0.0400(12) Uani 1 1 d . . . . .
C11 C 0.3375(4) 0.2709(3) 0.3038(4) 0.0428(13) Uani 1 1 d . . . . .
C12 C 0.3635(5) 0.2433(4) 0.2055(5) 0.0581(16) Uani 1 1 d . . . . .
H12 H 0.415812 0.265089 0.177678 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3133(5) 0.1834(4) 0.1463(6) 0.0622(18) Uani 1 1 d . . . . .
H13 H 0.331002 0.165865 0.079044 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2373(4) 0.1507(3) 0.1891(5) 0.0518(15) Uani 1 1 d . . . . .
C15 C 0.2116(6) 0.1771(5) 0.2866(7) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.159761 0.154878 0.315097 0.091 Uiso 1 1 calc R U . . .
C16 C 0.2624(5) 0.2373(5) 0.3445(6) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.244538 0.254632 0.411730 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2437(4) 0.6747(3) 0.3353(5) 0.0422(13) Uani 1 1 d . . . . .
C18 C 0.1540(4) 0.6765(4) 0.3653(5) 0.0589(17) Uani 1 1 d . . . . .
H18 H 0.139248 0.646596 0.425326 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0846(4) 0.7228(4) 0.3065(6) 0.0629(18) Uani 1 1 d . . . . .
H19 H 0.024138 0.724813 0.327996 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1064(4) 0.7653(4) 0.2168(5) 0.0533(15) Uani 1 1 d . . . . .
C21 C 0.1963(4) 0.7646(4) 0.1865(5) 0.0565(16) Uani 1 1 d . . . . .
H21 H 0.210934 0.794363 0.126322 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2647(4) 0.7193(4) 0.2464(5) 0.0547(15) Uani 1 1 d . . . . .
H22 H 0.325687 0.718884 0.226305 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5479(4) 0.5373(3) 0.2639(5) 0.0460(13) Uani 1 1 d . . . . .
C24 C 0.6057(4) 0.5066(3) 0.1785(5) 0.0465(14) Uani 1 1 d . . . . .
C25 C 0.5952(5) 0.5381(5) 0.0732(5) 0.0661(18) Uani 1 1 d . . . . .
H25 H 0.552717 0.579304 0.056612 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6475(7) 0.5092(6) -0.0095(6) 0.085(3) Uani 1 1 d . . . . .
H26 H 0.639726 0.529387 -0.081159 0.102 Uiso 1 1 calc R U . . .
C27 C 0.7097(6) 0.4504(5) 0.0201(6) 0.076(2) Uani 1 1 d . . . . .
C28 C 0.7235(6) 0.4176(4) 0.1223(6) 0.0653(18) Uani 1 1 d . . . . .
H28 H 0.766512 0.376678 0.137905 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6718(5) 0.4470(4) 0.2023(6) 0.0558(16) Uani 1 1 d . . . . .
H29 H 0.681427 0.426544 0.273665 0.067 Uiso 1 1 calc R U . . .
C30 C 1.0007(18) 0.5719(11) 0.0921(17) 0.145(8) Uiso 0.5 1 d D U P A -1
H30A H 1.065940 0.588872 0.102213 0.174 Uiso 0.5 1 calc R U P A -1
H30B H 0.968628 0.595218 0.150570 0.174 Uiso 0.5 1 calc R U P A -1
C31 C 0.9959(16) 0.4818(12) 0.0991(13) 0.111(6) Uiso 0.5 1 d D U P A -1
H31A H 1.028442 0.464642 0.169360 0.133 Uiso 0.5 1 calc R U P A -1
H31B H 0.930474 0.465718 0.096936 0.133 Uiso 0.5 1 calc R U P A -1
C32 C 1.039(2) 0.4415(9) 0.0059(15) 0.162(9) Uiso 0.5 1 d D U P A -1
H32A H 1.019587 0.386537 0.003254 0.194 Uiso 0.5 1 calc R U P A -1
H32B H 1.107329 0.442130 0.023639 0.194 Uiso 0.5 1 calc R U P A -1
C33 C 1.0161(12) 0.4768(10) -0.1086(12) 0.075(4) Uiso 0.5 1 d D U P A -1
H33A H 1.066931 0.463922 -0.152241 0.090 Uiso 0.5 1 calc R U P A -1
H33B H 0.959600 0.451199 -0.143395 0.090 Uiso 0.5 1 calc R U P A -1
C34 C 1.001(2) 0.5637(11) -0.1138(16) 0.162(10) Uiso 0.5 1 d D U P A -1
H34A H 0.963355 0.575915 -0.183135 0.195 Uiso 0.5 1 calc R U P A -1
H34B H 1.061785 0.589052 -0.115596 0.195 Uiso 0.5 1 calc R U P A -1
C35 C 0.954(2) 0.6001(10) -0.021(2) 0.194(11) Uiso 0.5 1 d D U P A -1
H35A H 0.887758 0.585666 -0.029295 0.233 Uiso 0.5 1 calc R U P A -1
H35B H 0.958057 0.657370 -0.025458 0.233 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 O1 2.075(4) . ?
Sn1 O1 2.075(4) 3_666 ?
Sn1 N1 2.085(4) 3_666 ?
Sn1 N1 2.085(4) . ?
Sn1 N2 2.097(4) . ?
Sn1 N2 2.097(4) 3_666 ?
I1 C14 2.096(6) . ?
I2 C20 2.099(6) . ?
N1 C1 1.373(7) . ?
N1 C4 1.377(7) . ?
N2 C6 1.360(7) . ?
N2 C9 1.371(7) . ?
O1 C23 1.292(7) . ?
O2 C23 1.218(7) . ?
F1 C27 1.372(8) . ?
C1 C10 1.405(8) . ?
C1 C2 1.430(8) . ?
C2 C3 1.339(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.426(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(8) . ?
C5 C6 1.412(8) . ?
C5 C11 1.519(7) . ?
C6 C7 1.438(8) . ?
C7 C8 1.351(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(8) 3_666 ?
C10 C17 1.502(7) . ?
C11 C16 1.354(9) . ?
C11 C12 1.371(8) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(10) . ?
C15 C16 1.393(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.371(8) . ?
C17 C22 1.376(8) . ?
C18 C19 1.395(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(9) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.490(8) . ?
C24 C25 1.379(9) . ?
C24 C29 1.387(9) . ?
C25 C26 1.405(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.353(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.354(11) . ?
C28 C29 1.377(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.524(9) . ?
C30 C35 1.539(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.513(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.516(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.483(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.504(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

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
O1 Sn1 O1 180.0 . 3_666 ?
O1 Sn1 N1 87.95(16) . 3_666 ?
O1 Sn1 N1 92.05(16) 3_666 3_666 ?
O1 Sn1 N1 92.05(16) . . ?
O1 Sn1 N1 87.95(16) 3_666 . ?
N1 Sn1 N1 180.00(13) 3_666 . ?
O1 Sn1 N2 84.70(17) . . ?
O1 Sn1 N2 95.30(17) 3_666 . ?
N1 Sn1 N2 90.64(17) 3_666 . ?
N1 Sn1 N2 89.36(17) . . ?
O1 Sn1 N2 95.30(17) . 3_666 ?
O1 Sn1 N2 84.70(17) 3_666 3_666 ?
N1 Sn1 N2 89.36(17) 3_666 3_666 ?
N1 Sn1 N2 90.64(17) . 3_666 ?
N2 Sn1 N2 180.0(2) . 3_666 ?
C1 N1 C4 108.1(4) . . ?
C1 N1 Sn1 125.2(4) . . ?
C4 N1 Sn1 126.4(3) . . ?
C6 N2 C9 109.0(4) . . ?
C6 N2 Sn1 125.8(3) . . ?
C9 N2 Sn1 124.9(3) . . ?
C23 O1 Sn1 131.5(4) . . ?
N1 C1 C10 126.1(5) . . ?
N1 C1 C2 107.7(5) . . ?
C10 C1 C2 126.0(5) . . ?
C3 C2 C1 108.2(5) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 125.3(5) . . ?
N1 C4 C3 107.9(5) . . ?
C5 C4 C3 126.7(5) . . ?
C4 C5 C6 126.9(5) . . ?
C4 C5 C11 115.3(5) . . ?
C6 C5 C11 117.8(5) . . ?
N2 C6 C5 125.9(5) . . ?
N2 C6 C7 107.9(5) . . ?
C5 C6 C7 126.2(5) . . ?
C8 C7 C6 107.0(5) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 108.6(5) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C10 126.0(5) . 3_666 ?
N2 C9 C8 107.5(5) . . ?
C10 C9 C8 126.5(5) 3_666 . ?
C1 C10 C9 126.9(5) . 3_666 ?
C1 C10 C17 115.7(5) . . ?
C9 C10 C17 117.3(5) 3_666 . ?
C16 C11 C12 118.5(6) . . ?
C16 C11 C5 119.7(5) . . ?
C12 C11 C5 121.7(5) . . ?
C11 C12 C13 121.6(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 I1 120.5(5) . . ?
C13 C14 I1 119.2(5) . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.7(6) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C22 119.2(5) . . ?
C18 C17 C10 121.6(5) . . ?
C22 C17 C10 119.1(5) . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 I2 119.9(5) . . ?
C21 C20 I2 119.4(5) . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 120.9(6) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O2 C23 O1 125.0(5) . . ?
O2 C23 C24 121.7(5) . . ?
O1 C23 C24 113.3(5) . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 C23 120.0(6) . . ?
C29 C24 C23 121.6(5) . . ?
C24 C25 C26 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 116.7(7) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
C26 C27 C28 124.6(7) . . ?
C26 C27 F1 118.1(7) . . ?
C28 C27 F1 117.2(8) . . ?
C27 C28 C29 117.7(7) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C24 121.3(6) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C31 C30 C35 110.0(8) . . ?
C31 C30 H30A 109.7 . . ?
C35 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C35 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 112.4(8) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 116.3(8) . . ?
C31 C32 H32A 108.2 . . ?
C33 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C33 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 116.4(8) . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 116.6(9) . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C30 110.9(9) . . ?
C34 C35 H35A 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?

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 N1 C1 C10 -175.2(5) . . . . ?
Sn1 N1 C1 C10 -1.7(7) . . . . ?
C4 N1 C1 C2 0.9(6) . . . . ?
Sn1 N1 C1 C2 174.3(4) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
C10 C1 C2 C3 176.1(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 N1 C4 C5 177.0(5) . . . . ?
Sn1 N1 C4 C5 3.7(8) . . . . ?
C1 N1 C4 C3 -1.4(6) . . . . ?
Sn1 N1 C4 C3 -174.8(4) . . . . ?
C2 C3 C4 N1 1.4(7) . . . . ?
C2 C3 C4 C5 -177.0(6) . . . . ?
N1 C4 C5 C6 -0.6(9) . . . . ?
C3 C4 C5 C6 177.6(6) . . . . ?
N1 C4 C5 C11 178.4(5) . . . . ?
C3 C4 C5 C11 -3.5(8) . . . . ?
C9 N2 C6 C5 179.9(5) . . . . ?
Sn1 N2 C6 C5 -6.2(8) . . . . ?
C9 N2 C6 C7 -0.2(6) . . . . ?
Sn1 N2 C6 C7 173.7(4) . . . . ?
C4 C5 C6 N2 2.0(10) . . . . ?
C11 C5 C6 N2 -177.0(5) . . . . ?
C4 C5 C6 C7 -177.9(6) . . . . ?
C11 C5 C6 C7 3.2(9) . . . . ?
N2 C6 C7 C8 1.1(7) . . . . ?
C5 C6 C7 C8 -179.1(6) . . . . ?
C6 C7 C8 C9 -1.5(7) . . . . ?
C6 N2 C9 C10 178.1(5) . . . 3_666 ?
Sn1 N2 C9 C10 4.1(8) . . . 3_666 ?
C6 N2 C9 C8 -0.7(6) . . . . ?
Sn1 N2 C9 C8 -174.7(4) . . . . ?
C7 C8 C9 N2 1.4(7) . . . . ?
C7 C8 C9 C10 -177.4(6) . . . 3_666 ?
N1 C1 C10 C9 -2.5(9) . . . 3_666 ?
C2 C1 C10 C9 -177.9(6) . . . 3_666 ?
N1 C1 C10 C17 174.5(5) . . . . ?
C2 C1 C10 C17 -0.9(8) . . . . ?
C4 C5 C11 C16 -75.0(8) . . . . ?
C6 C5 C11 C16 104.1(7) . . . . ?
C4 C5 C11 C12 102.1(7) . . . . ?
C6 C5 C11 C12 -78.8(7) . . . . ?
C16 C11 C12 C13 1.4(10) . . . . ?
C5 C11 C12 C13 -175.7(6) . . . . ?
C11 C12 C13 C14 -1.1(10) . . . . ?
C12 C13 C14 C15 0.5(10) . . . . ?
C12 C13 C14 I1 179.3(5) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
I1 C14 C15 C16 -179.0(6) . . . . ?
C12 C11 C16 C15 -1.1(11) . . . . ?
C5 C11 C16 C15 176.0(7) . . . . ?
C14 C15 C16 C11 0.6(13) . . . . ?
C1 C10 C17 C18 73.5(7) . . . . ?
C9 C10 C17 C18 -109.2(7) 3_666 . . . ?
C1 C10 C17 C22 -102.9(6) . . . . ?
C9 C10 C17 C22 74.4(7) 3_666 . . . ?
C22 C17 C18 C19 0.1(10) . . . . ?
C10 C17 C18 C19 -176.3(6) . . . . ?
C17 C18 C19 C20 1.4(11) . . . . ?
C18 C19 C20 C21 -2.1(11) . . . . ?
C18 C19 C20 I2 177.4(5) . . . . ?
C19 C20 C21 C22 1.2(11) . . . . ?
I2 C20 C21 C22 -178.2(5) . . . . ?
C18 C17 C22 C21 -1.0(10) . . . . ?
C10 C17 C22 C21 175.5(6) . . . . ?
C20 C21 C22 C17 0.3(10) . . . . ?
Sn1 O1 C23 O2 19.4(9) . . . . ?
Sn1 O1 C23 C24 -159.2(4) . . . . ?
O2 C23 C24 C25 8.5(9) . . . . ?
O1 C23 C24 C25 -172.8(6) . . . . ?
O2 C23 C24 C29 -172.4(6) . . . . ?
O1 C23 C24 C29 6.4(8) . . . . ?
C29 C24 C25 C26 2.2(11) . . . . ?
C23 C24 C25 C26 -178.7(7) . . . . ?
C24 C25 C26 C27 -1.4(13) . . . . ?
C25 C26 C27 C28 0.9(14) . . . . ?
C25 C26 C27 F1 178.5(8) . . . . ?
C26 C27 C28 C29 -1.1(13) . . . . ?
F1 C27 C28 C29 -178.8(7) . . . . ?
C27 C28 C29 C24 1.9(11) . . . . ?
C25 C24 C29 C28 -2.4(10) . . . . ?
C23 C24 C29 C28 178.5(6) . . . . ?
C35 C30 C31 C32 55.8(18) . . . . ?
C30 C31 C32 C33 -43(2) . . . . ?
C31 C32 C33 C34 32(3) . . . . ?
C32 C33 C34 C35 -35(3) . . . . ?
C33 C34 C35 C30 49(2) . . . . ?
C31 C30 C35 C34 -58.3(18) . . . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2215493'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            2,4,6-trifluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H40 F6 I4 N4 O4 Sn'
_chemical_formula_weight         1669.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   21.2268(7)
_cell_length_b                   15.2917(5)
_cell_length_c                   18.6929(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.748(3)
_cell_angle_gamma                90
_cell_volume                     6046.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15533
_cell_measurement_theta_min      3.2760
_cell_measurement_theta_max      27.1740

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.534
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21874
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5312
_reflns_number_gt                4199
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)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         5312
_refine_ls_number_parameters     373
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.074
_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 0.500000 0.000000 0.500000 0.03967(19) Uani 1 2 d S . P . .
F1 F 0.6052(2) 0.1901(4) 0.7280(2) 0.1164(17) Uani 1 1 d . . . . .
F2 F 0.8220(2) 0.2074(4) 0.7190(3) 0.141(2) Uani 1 1 d . . . . .
F3 F 0.6930(3) 0.1282(4) 0.5151(2) 0.144(2) Uani 1 1 d . . . . .
I1 I 0.36732(3) 0.60598(3) 0.44217(3) 0.0920(2) Uani 1 1 d . . . . .
I2 I 0.22474(3) -0.09302(4) 0.89042(2) 0.0932(2) Uani 1 1 d . . . . .
N1 N 0.42652(18) 0.0688(3) 0.54171(19) 0.0444(9) Uani 1 1 d . . . . .
N2 N 0.50716(19) 0.0969(2) 0.4230(2) 0.0442(9) Uani 1 1 d . . . . .
O1 O 0.57011(17) 0.0595(2) 0.56871(17) 0.0549(9) Uani 1 1 d . . . . .
O2 O 0.5433(3) 0.1985(3) 0.5730(4) 0.123(2) Uani 1 1 d . . . . .
C1 C 0.3928(2) 0.0408(4) 0.5973(2) 0.0488(12) Uani 1 1 d . . . . .
C2 C 0.3479(3) 0.1084(4) 0.6093(3) 0.0601(15) Uani 1 1 d . . . . .
H2 H 0.318613 0.107341 0.643681 0.072 Uiso 1 1 calc R U . . .
C3 C 0.3553(3) 0.1730(4) 0.5629(3) 0.0588(14) Uani 1 1 d . . . . .
H3 H 0.331932 0.224522 0.559303 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4048(2) 0.1500(3) 0.5196(2) 0.0468(11) Uani 1 1 d . . . . .
C5 C 0.4276(2) 0.2008(3) 0.4655(2) 0.0481(12) Uani 1 1 d . . . . .
C6 C 0.4759(2) 0.1766(3) 0.4213(2) 0.0442(11) Uani 1 1 d . . . . .
C7 C 0.5009(3) 0.2289(4) 0.3679(3) 0.0590(14) Uani 1 1 d . . . . .
H7 H 0.487747 0.285174 0.355046 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5470(3) 0.1836(3) 0.3389(3) 0.0564(13) Uani 1 1 d . . . . .
H8 H 0.570943 0.203131 0.302596 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5527(2) 0.1008(3) 0.3735(2) 0.0455(12) Uani 1 1 d . . . . .
C10 C 0.4030(2) -0.0369(3) 0.6370(2) 0.0462(11) Uani 1 1 d . . . . .
C11 C 0.4068(2) 0.2939(3) 0.4609(3) 0.0497(12) Uani 1 1 d . . . . .
C12 C 0.4346(3) 0.3532(4) 0.5103(3) 0.0729(18) Uani 1 1 d . . . . .
H12 H 0.462306 0.332857 0.547761 0.087 Uiso 1 1 calc R U . . .
C13 C 0.4221(3) 0.4399(5) 0.5049(3) 0.0748(18) Uani 1 1 d . . . . .
H13 H 0.442509 0.478871 0.537266 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3795(3) 0.4699(4) 0.4521(3) 0.0600(15) Uani 1 1 d . . . . .
C15 C 0.3505(3) 0.4140(4) 0.4039(4) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.321489 0.434676 0.367859 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3645(3) 0.3250(4) 0.4088(4) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.344580 0.286458 0.375818 0.098 Uiso 1 1 calc R U . . .
C17 C 0.3599(2) -0.0519(3) 0.6962(2) 0.0456(11) Uani 1 1 d . . . . .
C18 C 0.3848(3) -0.0484(4) 0.7670(2) 0.0537(13) Uani 1 1 d . . . . .
H18 H 0.427492 -0.036784 0.777833 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3460(3) -0.0623(4) 0.8211(3) 0.0593(14) Uani 1 1 d . . . . .
H19 H 0.363043 -0.062184 0.868512 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2831(3) -0.0761(4) 0.8065(3) 0.0564(14) Uani 1 1 d . . . . .
C21 C 0.2568(3) -0.0788(4) 0.7354(3) 0.0636(15) Uani 1 1 d . . . . .
H21 H 0.213840 -0.088868 0.724931 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2957(3) -0.0664(4) 0.6817(3) 0.0567(14) Uani 1 1 d . . . . .
H22 H 0.278758 -0.067743 0.634180 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5805(3) 0.1390(4) 0.5829(3) 0.0638(15) Uani 1 1 d . . . . .
C24 C 0.6457(3) 0.1567(4) 0.6196(3) 0.0616(15) Uani 1 1 d . . . . .
C25 C 0.6551(3) 0.1823(4) 0.6896(3) 0.0716(17) Uani 1 1 d . . . . .
C26 C 0.7141(4) 0.1992(5) 0.7234(4) 0.087(2) Uani 1 1 d . . . . .
H26 H 0.718808 0.216480 0.771287 0.104 Uiso 1 1 calc R U . . .
C27 C 0.7627(4) 0.1902(5) 0.6866(5) 0.093(2) Uani 1 1 d . . . . .
C28 C 0.7591(4) 0.1683(7) 0.6160(5) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.795016 0.165241 0.590762 0.124 Uiso 1 1 calc R U . . .
C29 C 0.6999(3) 0.1509(5) 0.5835(3) 0.082(2) Uani 1 1 d . . . . .
C30 C 0.5717(10) 0.4928(14) 0.7728(15) 0.212(9) Uiso 0.5 1 d D U P A -1
H30A H 0.604076 0.516716 0.806973 0.255 Uiso 0.5 1 calc R U P A -1
H30B H 0.592121 0.472978 0.731238 0.255 Uiso 0.5 1 calc R U P A -1
C31 C 0.5251(12) 0.5641(11) 0.7500(14) 0.203(9) Uiso 0.5 1 d D U P A -1
H31A H 0.546080 0.607435 0.722402 0.244 Uiso 0.5 1 calc R U P A -1
H31B H 0.511709 0.592820 0.792487 0.244 Uiso 0.5 1 calc R U P A -1
C32 C 0.4672(12) 0.5301(15) 0.7053(12) 0.219(9) Uiso 0.5 1 d D U P A -1
H32A H 0.479309 0.512875 0.658368 0.262 Uiso 0.5 1 calc R U P A -1
H32B H 0.436354 0.576781 0.698366 0.262 Uiso 0.5 1 calc R U P A -1
C33 C 0.4368(10) 0.4522(17) 0.7401(16) 0.245(9) Uiso 0.5 1 d D U P A -1
H33A H 0.402849 0.429415 0.707461 0.294 Uiso 0.5 1 calc R U P A -1
H33B H 0.418670 0.471460 0.783378 0.294 Uiso 0.5 1 calc R U P A -1
C34 C 0.4847(14) 0.3793(11) 0.7591(16) 0.245(9) Uiso 0.5 1 d D U P A -1
H34A H 0.464498 0.332605 0.783849 0.294 Uiso 0.5 1 calc R U P A -1
H34B H 0.499562 0.355402 0.715477 0.294 Uiso 0.5 1 calc R U P A -1
C35 C 0.5408(14) 0.4145(14) 0.8070(11) 0.220(9) Uiso 0.5 1 d D U P A -1
H35A H 0.571871 0.368441 0.815795 0.264 Uiso 0.5 1 calc R U P A -1
H35B H 0.526494 0.431939 0.852859 0.264 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.080(4) . ?
Sn1 N2 2.080(4) 5_656 ?
Sn1 N1 2.085(4) 5_656 ?
Sn1 N1 2.085(4) . ?
Sn1 O1 2.092(3) 5_656 ?
Sn1 O1 2.092(3) . ?
F1 C25 1.333(8) . ?
F2 C27 1.376(8) . ?
F3 C29 1.321(7) . ?
I1 C14 2.104(6) . ?
I2 C20 2.095(5) . ?
N1 C4 1.377(6) . ?
N1 C1 1.377(6) . ?
N2 C6 1.386(6) . ?
N2 C9 1.394(6) . ?
O1 C23 1.259(7) . ?
O2 C23 1.209(7) . ?
C1 C10 1.407(7) . ?
C1 C2 1.438(8) . ?
C2 C3 1.333(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.423(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(7) . ?
C5 C6 1.419(7) . ?
C5 C11 1.491(7) . ?
C6 C7 1.416(7) . ?
C7 C8 1.349(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.422(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(7) 5_656 ?
C10 C17 1.512(6) . ?
C11 C16 1.355(8) . ?
C11 C12 1.389(8) . ?
C12 C13 1.355(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(8) . ?
C15 C16 1.393(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 C22 1.384(7) . ?
C18 C19 1.372(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(7) . ?
C21 C22 1.365(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.517(8) . ?
C24 C25 1.366(8) . ?
C24 C29 1.384(8) . ?
C25 C26 1.379(10) . ?
C26 C27 1.295(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.357(10) . ?
C28 C29 1.375(10) . ?
C28 H28 0.9300 . ?
C30 C31 1.509(9) . ?
C30 C35 1.530(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.521(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.526(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.531(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.526(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N2 180.0 . 5_656 ?
N2 Sn1 N1 90.04(15) . 5_656 ?
N2 Sn1 N1 89.96(15) 5_656 5_656 ?
N2 Sn1 N1 89.96(15) . . ?
N2 Sn1 N1 90.04(15) 5_656 . ?
N1 Sn1 N1 180.0 5_656 . ?
N2 Sn1 O1 88.53(15) . 5_656 ?
N2 Sn1 O1 91.47(15) 5_656 5_656 ?
N1 Sn1 O1 93.84(15) 5_656 5_656 ?
N1 Sn1 O1 86.15(15) . 5_656 ?
N2 Sn1 O1 91.48(15) . . ?
N2 Sn1 O1 88.52(15) 5_656 . ?
N1 Sn1 O1 86.15(15) 5_656 . ?
N1 Sn1 O1 93.85(15) . . ?
O1 Sn1 O1 180.00(14) 5_656 . ?
C4 N1 C1 109.0(4) . . ?
C4 N1 Sn1 125.8(3) . . ?
C1 N1 Sn1 125.2(3) . . ?
C6 N2 C9 107.6(4) . . ?
C6 N2 Sn1 125.5(3) . . ?
C9 N2 Sn1 125.8(3) . . ?
C23 O1 Sn1 130.7(3) . . ?
N1 C1 C10 126.4(5) . . ?
N1 C1 C2 106.7(4) . . ?
C10 C1 C2 126.9(5) . . ?
C3 C2 C1 108.4(5) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C2 C3 C4 108.6(5) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
N1 C4 C5 126.4(4) . . ?
N1 C4 C3 107.3(4) . . ?
C5 C4 C3 126.3(5) . . ?
C4 C5 C6 126.1(5) . . ?
C4 C5 C11 117.1(4) . . ?
C6 C5 C11 116.1(4) . . ?
N2 C6 C7 107.9(4) . . ?
N2 C6 C5 125.7(4) . . ?
C7 C6 C5 126.4(4) . . ?
C8 C7 C6 108.6(5) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
C10 C9 N2 125.5(4) 5_656 . ?
C10 C9 C8 126.8(5) 5_656 . ?
N2 C9 C8 107.7(4) . . ?
C9 C10 C1 126.8(4) 5_656 . ?
C9 C10 C17 117.1(4) 5_656 . ?
C1 C10 C17 116.0(4) . . ?
C16 C11 C12 117.9(5) . . ?
C16 C11 C5 123.5(5) . . ?
C12 C11 C5 118.5(5) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 I1 121.3(4) . . ?
C13 C14 I1 117.8(5) . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.0(6) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 119.0(5) . . ?
C18 C17 C10 119.2(4) . . ?
C22 C17 C10 121.7(4) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 I2 120.1(4) . . ?
C21 C20 I2 119.6(4) . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C17 121.5(5) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
O2 C23 O1 126.4(6) . . ?
O2 C23 C24 119.7(5) . . ?
O1 C23 C24 113.9(5) . . ?
C25 C24 C29 115.0(6) . . ?
C25 C24 C23 122.7(6) . . ?
C29 C24 C23 122.2(5) . . ?
F1 C25 C24 118.8(6) . . ?
F1 C25 C26 117.9(6) . . ?
C24 C25 C26 123.3(7) . . ?
C27 C26 C25 118.0(7) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 124.1(7) . . ?
C26 C27 F2 119.0(8) . . ?
C28 C27 F2 116.8(8) . . ?
C27 C28 C29 116.9(7) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
F3 C29 C28 120.2(7) . . ?
F3 C29 C24 117.2(6) . . ?
C28 C29 C24 122.6(6) . . ?
C31 C30 C35 113.0(9) . . ?
C31 C30 H30A 109.0 . . ?
C35 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C35 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 112.9(9) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 112.5(9) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 111.8(9) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 110.5(9) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C30 111.8(9) . . ?
C34 C35 H35A 109.3 . . ?
C30 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C30 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C10 -176.5(5) . . . . ?
Sn1 N1 C1 C10 2.1(7) . . . . ?
C4 N1 C1 C2 0.4(5) . . . . ?
Sn1 N1 C1 C2 179.0(3) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
C10 C1 C2 C3 176.7(5) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 N1 C4 C5 178.8(5) . . . . ?
Sn1 N1 C4 C5 0.2(7) . . . . ?
C1 N1 C4 C3 -0.5(6) . . . . ?
Sn1 N1 C4 C3 -179.0(3) . . . . ?
C2 C3 C4 N1 0.4(6) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
N1 C4 C5 C6 2.6(8) . . . . ?
C3 C4 C5 C6 -178.3(5) . . . . ?
N1 C4 C5 C11 -167.3(5) . . . . ?
C3 C4 C5 C11 11.9(8) . . . . ?
C9 N2 C6 C7 2.3(5) . . . . ?
Sn1 N2 C6 C7 170.8(3) . . . . ?
C9 N2 C6 C5 -177.6(4) . . . . ?
Sn1 N2 C6 C5 -9.1(7) . . . . ?
C4 C5 C6 N2 2.2(8) . . . . ?
C11 C5 C6 N2 172.2(4) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
C11 C5 C6 C7 -7.7(7) . . . . ?
N2 C6 C7 C8 -1.3(6) . . . . ?
C5 C6 C7 C8 178.6(5) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 N2 C9 C10 174.7(5) . . . 5_656 ?
Sn1 N2 C9 C10 6.3(6) . . . 5_656 ?
C6 N2 C9 C8 -2.4(5) . . . . ?
Sn1 N2 C9 C8 -170.8(3) . . . . ?
C7 C8 C9 C10 -175.5(5) . . . 5_656 ?
C7 C8 C9 N2 1.6(6) . . . . ?
N1 C1 C10 C9 -1.9(9) . . . 5_656 ?
C2 C1 C10 C9 -178.2(5) . . . 5_656 ?
N1 C1 C10 C17 179.2(4) . . . . ?
C2 C1 C10 C17 2.9(8) . . . . ?
C4 C5 C11 C16 -107.0(7) . . . . ?
C6 C5 C11 C16 82.2(7) . . . . ?
C4 C5 C11 C12 76.5(7) . . . . ?
C6 C5 C11 C12 -94.4(6) . . . . ?
C16 C11 C12 C13 -2.9(10) . . . . ?
C5 C11 C12 C13 173.9(6) . . . . ?
C11 C12 C13 C14 2.8(11) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
C12 C13 C14 I1 -175.6(5) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
I1 C14 C15 C16 174.1(6) . . . . ?
C12 C11 C16 C15 1.5(11) . . . . ?
C5 C11 C16 C15 -175.0(7) . . . . ?
C14 C15 C16 C11 -0.2(12) . . . . ?
C9 C10 C17 C18 69.6(7) 5_656 . . . ?
C1 C10 C17 C18 -111.4(6) . . . . ?
C9 C10 C17 C22 -112.4(6) 5_656 . . . ?
C1 C10 C17 C22 66.5(7) . . . . ?
C22 C17 C18 C19 2.2(8) . . . . ?
C10 C17 C18 C19 -179.8(5) . . . . ?
C17 C18 C19 C20 -2.5(9) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C18 C19 C20 I2 -178.0(5) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
I2 C20 C21 C22 179.1(4) . . . . ?
C20 C21 C22 C17 0.4(9) . . . . ?
C18 C17 C22 C21 -1.1(9) . . . . ?
C10 C17 C22 C21 -179.1(5) . . . . ?
Sn1 O1 C23 O2 19.3(10) . . . . ?
Sn1 O1 C23 C24 -164.3(4) . . . . ?
O2 C23 C24 C25 66.1(9) . . . . ?
O1 C23 C24 C25 -110.5(7) . . . . ?
O2 C23 C24 C29 -111.4(9) . . . . ?
O1 C23 C24 C29 71.9(8) . . . . ?
C29 C24 C25 F1 179.5(6) . . . . ?
C23 C24 C25 F1 1.8(9) . . . . ?
C29 C24 C25 C26 -1.8(10) . . . . ?
C23 C24 C25 C26 -179.5(6) . . . . ?
F1 C25 C26 C27 178.8(7) . . . . ?
C24 C25 C26 C27 0.1(11) . . . . ?
C25 C26 C27 C28 2.5(13) . . . . ?
C25 C26 C27 F2 179.4(7) . . . . ?
C26 C27 C28 C29 -3.2(14) . . . . ?
F2 C27 C28 C29 179.9(8) . . . . ?
C27 C28 C29 F3 -179.2(8) . . . . ?
C27 C28 C29 C24 1.2(13) . . . . ?
C25 C24 C29 F3 -178.5(6) . . . . ?
C23 C24 C29 F3 -0.8(10) . . . . ?
C25 C24 C29 C28 1.1(11) . . . . ?
C23 C24 C29 C28 178.8(8) . . . . ?
C35 C30 C31 C32 -50(2) . . . . ?
C30 C31 C32 C33 50(2) . . . . ?
C31 C32 C33 C34 -53(2) . . . . ?
C32 C33 C34 C35 56(2) . . . . ?
C33 C34 C35 C30 -55(2) . . . . ?
C31 C30 C35 C34 53(2) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2215490'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            3,6-difluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H31 Cl3 F4 I4 N4 O4 Sn'
_chemical_formula_weight         1668.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_vrf_PLAT029_shelx               
;PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?  
RESPONSE: The crystals were very small and were unstable and thus their 
diffraction data are too bad to settle the alerts satisfactorily.
;
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.5134(4)
_cell_length_b                   39.2235(8)
_cell_length_c                   12.3836(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.376(3)
_cell_angle_gamma                90
_cell_volume                     5913.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17604
_cell_measurement_theta_min      3.3250
_cell_measurement_theta_max      27.2990

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.718
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28691
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             9634
_reflns_number_gt                7962
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+7.4767P] 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         9634
_refine_ls_number_parameters     725
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.081
_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 0.62121(4) 0.40066(2) 0.30458(3) 0.03481(15) Uani 1 1 d . . . . .
F1 F 0.3836(8) 0.4084(2) 0.6517(9) 0.156(4) Uani 1 1 d . . . . .
F2 F 0.6472(10) 0.2973(3) 0.7301(10) 0.192(5) Uani 1 1 d . . . . .
F3 F 0.5910(6) 0.4170(2) -0.0376(5) 0.127(3) Uani 1 1 d . . . . .
F4 F 0.9898(9) 0.4070(3) -0.1308(9) 0.209(5) Uani 1 1 d . . . . .
N1 N 0.4837(5) 0.38534(13) 0.1836(4) 0.0391(12) Uani 1 1 d . . . . .
N2 N 0.5669(4) 0.45098(12) 0.2845(4) 0.0363(12) Uani 1 1 d . . . . .
N3 N 0.7576(4) 0.41624(13) 0.4254(4) 0.0384(12) Uani 1 1 d . . . . .
N4 N 0.6744(5) 0.35012(13) 0.3231(4) 0.0401(12) Uani 1 1 d . . . . .
O1 O 0.5370(4) 0.38892(13) 0.4278(4) 0.0527(12) Uani 1 1 d . . . . .
O2 O 0.5588(6) 0.43269(15) 0.5454(5) 0.0751(17) Uani 1 1 d . . . . .
O3 O 0.6958(4) 0.41109(12) 0.1740(4) 0.0500(12) Uani 1 1 d . . . . .
O4 O 0.8371(6) 0.3763(2) 0.1977(6) 0.090(2) Uani 1 1 d . . . . .
I1 I 0.04105(5) 0.52186(2) -0.22521(4) 0.0661(2) Uani 1 1 d . . . . .
I2 I 0.83967(5) 0.61367(2) 0.70963(5) 0.0663(2) Uani 1 1 d . . . . .
I3 I 1.21060(6) 0.28235(2) 0.82789(5) 0.0859(2) Uani 1 1 d . . . . .
I4 I 0.34670(6) 0.18671(2) -0.07351(5) 0.0739(2) Uani 1 1 d . . . . .
C1 C 0.4639(6) 0.35285(17) 0.1431(5) 0.0438(16) Uani 1 1 d . . . . .
C2 C 0.3687(6) 0.35406(19) 0.0534(6) 0.0540(19) Uani 1 1 d . . . . .
H2 H 0.335327 0.335476 0.012472 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3361(7) 0.38636(18) 0.0386(6) 0.0510(18) Uani 1 1 d . . . . .
H3 H 0.276607 0.394259 -0.015181 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4079(6) 0.40676(17) 0.1190(5) 0.0392(14) Uani 1 1 d . . . . .
C5 C 0.4060(5) 0.44236(17) 0.1279(5) 0.0383(14) Uani 1 1 d . . . . .
C6 C 0.4790(5) 0.46251(16) 0.2058(5) 0.0385(14) Uani 1 1 d . . . . .
C7 C 0.4695(6) 0.49860(17) 0.2202(6) 0.0496(18) Uani 1 1 d . . . . .
H7 H 0.416305 0.512893 0.178520 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5525(6) 0.50789(16) 0.3056(6) 0.0441(16) Uani 1 1 d . . . . .
H8 H 0.566538 0.529871 0.333491 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6156(5) 0.47798(16) 0.3461(5) 0.0384(14) Uani 1 1 d . . . . .
C10 C 0.7115(5) 0.47741(15) 0.4316(5) 0.0373(14) Uani 1 1 d . . . . .
C11 C 0.7782(5) 0.44860(16) 0.4667(5) 0.0355(14) Uani 1 1 d . . . . .
C12 C 0.8731(6) 0.44758(18) 0.5544(5) 0.0452(16) Uani 1 1 d . . . . .
H12 H 0.905273 0.466189 0.596121 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9090(6) 0.41544(18) 0.5676(5) 0.0433(15) Uani 1 1 d . . . . .
H13 H 0.970704 0.407793 0.619078 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8339(6) 0.39449(17) 0.4864(5) 0.0401(15) Uani 1 1 d . . . . .
C15 C 0.8379(6) 0.35938(17) 0.4760(5) 0.0435(16) Uani 1 1 d . . . . .
C16 C 0.7646(6) 0.33891(17) 0.4005(5) 0.0454(16) Uani 1 1 d . . . . .
C17 C 0.7700(7) 0.30284(18) 0.3902(6) 0.0527(19) Uani 1 1 d . . . . .
H17 H 0.822909 0.288606 0.432589 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6846(7) 0.29293(19) 0.3081(6) 0.0548(19) Uani 1 1 d . . . . .
H18 H 0.668329 0.270709 0.283522 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6241(6) 0.32267(16) 0.2660(5) 0.0425(15) Uani 1 1 d . . . . .
C20 C 0.5263(6) 0.32390(17) 0.1802(5) 0.0438(15) Uani 1 1 d . . . . .
C21 C 0.3182(5) 0.46088(18) 0.0452(5) 0.0432(15) Uani 1 1 d . U . . .
C22 C 0.2138(9) 0.4624(3) 0.0555(8) 0.101(3) Uani 1 1 d . U . . .
H22 H 0.195490 0.451791 0.115996 0.121 Uiso 1 1 calc R U . . .
C23 C 0.1313(9) 0.4794(3) -0.0223(9) 0.101(3) Uani 1 1 d . U . . .
H23 H 0.058899 0.479521 -0.015250 0.121 Uiso 1 1 calc R U . . .
C24 C 0.1600(6) 0.49563(18) -0.1074(6) 0.0474(16) Uani 1 1 d . U . . .
C25 C 0.2634(9) 0.4952(4) -0.1160(9) 0.109(4) Uani 1 1 d . U . . .
H25 H 0.282730 0.506424 -0.174972 0.131 Uiso 1 1 calc R U . . .
C26 C 0.3435(9) 0.4783(3) -0.0380(8) 0.102(3) Uani 1 1 d . U . . .
H26 H 0.416250 0.479160 -0.043844 0.123 Uiso 1 1 calc R U . . .
C27 C 0.7435(5) 0.50969(16) 0.4936(5) 0.0381(14) Uani 1 1 d . . . . .
C28 C 0.6789(7) 0.5226(2) 0.5595(7) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.614580 0.511156 0.562554 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7052(7) 0.5517(2) 0.6209(7) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.660639 0.559335 0.666544 0.073 Uiso 1 1 calc R U . . .
C30 C 0.7991(6) 0.56983(16) 0.6143(5) 0.0430(16) Uani 1 1 d . . . . .
C31 C 0.8626(6) 0.55787(19) 0.5466(6) 0.0519(18) Uani 1 1 d . . . . .
H31 H 0.924756 0.570023 0.540564 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8366(6) 0.52824(18) 0.4870(6) 0.0478(17) Uani 1 1 d . . . . .
H32 H 0.881514 0.520535 0.441867 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9255(6) 0.34117(17) 0.5569(5) 0.0427(16) Uani 1 1 d . . . . .
C34 C 0.9111(8) 0.3302(3) 0.6575(8) 0.102(4) Uani 1 1 d . . . . .
H34 H 0.844108 0.334234 0.675556 0.122 Uiso 1 1 calc R U . . .
C35 C 0.9921(9) 0.3136(3) 0.7327(8) 0.102(4) Uani 1 1 d . . . . .
H35 H 0.978150 0.305941 0.799138 0.122 Uiso 1 1 calc R U . . .
C36 C 1.0889(7) 0.3084(2) 0.7117(6) 0.060(2) Uani 1 1 d . . . . .
C37 C 1.1098(10) 0.3195(4) 0.6166(10) 0.119(5) Uani 1 1 d . . . . .
H37 H 1.178207 0.315803 0.601339 0.143 Uiso 1 1 calc R U . . .
C38 C 1.0272(10) 0.3368(3) 0.5398(9) 0.108(4) Uani 1 1 d . . . . .
H38 H 1.043208 0.345448 0.475422 0.129 Uiso 1 1 calc R U . . .
C39 C 0.4871(6) 0.29109(17) 0.1249(5) 0.0443(16) Uani 1 1 d . . . . .
C40 C 0.3928(8) 0.2755(2) 0.1385(6) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.354501 0.285135 0.186896 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3530(8) 0.2460(2) 0.0828(7) 0.069(2) Uani 1 1 d . . . . .
H41 H 0.288288 0.236320 0.093212 0.083 Uiso 1 1 calc R U . . .
C42 C 0.4089(7) 0.23098(18) 0.0119(6) 0.0526(19) Uani 1 1 d . . . . .
C43 C 0.5034(9) 0.2465(2) -0.0048(8) 0.075(3) Uani 1 1 d . . . . .
H43 H 0.540137 0.237195 -0.055117 0.090 Uiso 1 1 calc R U . . .
C44 C 0.5428(8) 0.2754(2) 0.0527(8) 0.071(2) Uani 1 1 d . . . . .
H44 H 0.608254 0.284811 0.043397 0.085 Uiso 1 1 calc R U . . .
C45 C 0.5413(7) 0.4023(2) 0.5219(6) 0.0551(19) Uani 1 1 d . . . . .
C46 C 0.5225(6) 0.37689(15) 0.6081(5) 0.074(3) Uani 1 1 d G . . . .
C47 C 0.4444(7) 0.3826(2) 0.6698(7) 0.136(6) Uani 1 1 d G . . . .
C48 C 0.4338(8) 0.3597(3) 0.7523(7) 0.151(6) Uani 1 1 d G . . . .
H48 H 0.381585 0.363474 0.793592 0.182 Uiso 1 1 calc R U . . .
C49 C 0.5012(9) 0.3311(2) 0.7732(6) 0.151(6) Uani 1 1 d G . . . .
H49 H 0.494061 0.315802 0.828416 0.181 Uiso 1 1 calc R U . . .
C50 C 0.5792(8) 0.32544(18) 0.7115(7) 0.122(4) Uani 1 1 d G . . . .
C51 C 0.5899(6) 0.34833(18) 0.6289(5) 0.122(6) Uani 1 1 d G . . . .
H51 H 0.642090 0.344535 0.587639 0.146 Uiso 1 1 calc R U . . .
C52 C 0.7693(7) 0.3960(2) 0.1420(7) 0.0564(19) Uani 1 1 d . . . . .
C53 C 0.7792(5) 0.40451(16) 0.0264(4) 0.057(2) Uani 1 1 d G . . . .
C54 C 0.6893(5) 0.41433(18) -0.0564(5) 0.084(3) Uani 1 1 d G . . . .
C55 C 0.7025(7) 0.4215(2) -0.1624(4) 0.113(4) Uani 1 1 d G . . . .
H55 H 0.642369 0.428073 -0.217826 0.136 Uiso 1 1 calc R U . . .
C56 C 0.8057(8) 0.4189(2) -0.1856(4) 0.131(5) Uani 1 1 d G . . . .
H56 H 0.814579 0.423676 -0.256583 0.157 Uiso 1 1 calc R U . . .
C57 C 0.8956(6) 0.4091(2) -0.1028(6) 0.130(5) Uani 1 1 d G . . . .
C58 C 0.8824(5) 0.4019(2) 0.0032(5) 0.090(3) Uani 1 1 d G . . . .
H58 H 0.942521 0.395313 0.058638 0.108 Uiso 1 1 calc R U . . .
C59 C 1.0853(12) 0.6948(4) 0.9088(11) 0.149(12) Uani 0.593(14) 1 d D U P A 1
H59A H 1.102388 0.676145 0.862939 0.179 Uiso 0.593(14) 1 calc R U P A 1
Cl1 Cl 1.1031(14) 0.7330(3) 0.8411(11) 0.232(9) Uani 0.593(14) 1 d D . P A 1
Cl2 Cl 1.1781(9) 0.6918(3) 1.0381(9) 0.179(5) Uani 0.593(14) 1 d D . P A 1
Cl3 Cl 0.9484(10) 0.6891(5) 0.9189(15) 0.219(8) Uani 0.593(14) 1 d D . P A 1
C59A C 1.0473(13) 0.6882(5) 0.8719(14) 0.119(13) Uani 0.407(14) 1 d D U P A 2
H59B H 1.081347 0.667229 0.852916 0.142 Uiso 0.407(14) 1 calc R U P A 2
Cl2A Cl 1.1524(14) 0.7120(7) 0.957(2) 0.299(17) Uani 0.407(14) 1 d D U P A 2
Cl3A Cl 0.9459(14) 0.6757(4) 0.9410(13) 0.164(8) Uani 0.407(14) 1 d D . P A 2
Cl1A Cl 0.9907(17) 0.7089(5) 0.7460(15) 0.237(10) Uani 0.407(14) 1 d D . P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.083(5) . ?
Sn1 N3 2.084(5) . ?
Sn1 O3 2.086(4) . ?
Sn1 N4 2.087(5) . ?
Sn1 N1 2.092(5) . ?
Sn1 O1 2.096(5) . ?
F1 C47 1.257(11) . ?
F2 C50 1.380(13) . ?
F3 C54 1.307(9) . ?
F4 C57 1.306(10) . ?
N1 C1 1.371(8) . ?
N1 C4 1.377(8) . ?
N2 C9 1.364(8) . ?
N2 C6 1.367(8) . ?
N3 C14 1.370(8) . ?
N3 C11 1.370(8) . ?
N4 C19 1.360(8) . ?
N4 C16 1.373(9) . ?
O1 C45 1.268(9) . ?
O2 C45 1.234(9) . ?
O3 C52 1.234(9) . ?
O4 C52 1.233(10) . ?
I1 C24 2.097(7) . ?
I2 C30 2.081(7) . ?
I3 C36 2.102(7) . ?
I4 C42 2.088(7) . ?
C1 C20 1.394(10) . ?
C1 C2 1.429(10) . ?
C2 C3 1.331(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.423(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(9) . ?
C5 C6 1.407(9) . ?
C5 C21 1.504(9) . ?
C6 C7 1.435(9) . ?
C7 C8 1.350(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(9) . ?
C10 C11 1.412(9) . ?
C10 C27 1.487(9) . ?
C11 C12 1.413(9) . ?
C12 C13 1.335(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.460(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(9) . ?
C15 C16 1.402(10) . ?
C15 C33 1.485(9) . ?
C16 C17 1.424(10) . ?
C17 C18 1.351(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.424(10) . ?
C20 C39 1.487(9) . ?
C21 C26 1.334(11) . ?
C21 C22 1.343(12) . ?
C22 C23 1.409(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.349(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.323(13) . ?
C25 C26 1.390(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.371(10) . ?
C27 C32 1.392(9) . ?
C28 C29 1.369(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(10) . ?
C31 C32 1.375(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.349(12) . ?
C33 C34 1.368(11) . ?
C34 C35 1.372(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.313(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.337(13) . ?
C37 C38 1.406(13) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.374(11) . ?
C39 C44 1.398(11) . ?
C40 C41 1.378(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(12) . ?
C43 C44 1.368(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.518(9) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.502(8) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C59 Cl2 1.752(9) . ?
C59 Cl1 1.754(9) . ?
C59 Cl3 1.761(9) . ?
C59 H59A 0.9800 . ?
C59A Cl2A 1.751(9) . ?
C59A Cl1A 1.754(9) . ?
C59A Cl3A 1.757(9) . ?
C59A H59B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N3 89.9(2) . . ?
N2 Sn1 O3 85.06(19) . . ?
N3 Sn1 O3 93.5(2) . . ?
N2 Sn1 N4 179.4(2) . . ?
N3 Sn1 N4 90.7(2) . . ?
O3 Sn1 N4 94.8(2) . . ?
N2 Sn1 N1 89.7(2) . . ?
N3 Sn1 N1 179.6(2) . . ?
O3 Sn1 N1 86.7(2) . . ?
N4 Sn1 N1 89.7(2) . . ?
N2 Sn1 O1 95.2(2) . . ?
N3 Sn1 O1 90.4(2) . . ?
O3 Sn1 O1 176.09(19) . . ?
N4 Sn1 O1 85.0(2) . . ?
N1 Sn1 O1 89.4(2) . . ?
C1 N1 C4 108.2(5) . . ?
C1 N1 Sn1 125.3(4) . . ?
C4 N1 Sn1 125.7(4) . . ?
C9 N2 C6 108.9(5) . . ?
C9 N2 Sn1 125.3(4) . . ?
C6 N2 Sn1 125.8(4) . . ?
C14 N3 C11 108.9(5) . . ?
C14 N3 Sn1 124.3(4) . . ?
C11 N3 Sn1 126.3(4) . . ?
C19 N4 C16 108.4(5) . . ?
C19 N4 Sn1 126.7(5) . . ?
C16 N4 Sn1 124.8(4) . . ?
C45 O1 Sn1 131.0(5) . . ?
C52 O3 Sn1 131.0(5) . . ?
N1 C1 C20 126.6(6) . . ?
N1 C1 C2 107.5(6) . . ?
C20 C1 C2 125.8(6) . . ?
C3 C2 C1 108.2(6) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 108.4(6) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C5 125.8(6) . . ?
N1 C4 C3 107.6(6) . . ?
C5 C4 C3 126.6(6) . . ?
C4 C5 C6 126.4(6) . . ?
C4 C5 C21 116.8(6) . . ?
C6 C5 C21 116.8(6) . . ?
N2 C6 C5 126.2(6) . . ?
N2 C6 C7 108.3(6) . . ?
C5 C6 C7 125.5(6) . . ?
C8 C7 C6 107.1(6) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 108.3(6) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C10 127.0(6) . . ?
N2 C9 C8 107.5(6) . . ?
C10 C9 C8 125.5(6) . . ?
C9 C10 C11 125.9(6) . . ?
C9 C10 C27 117.2(6) . . ?
C11 C10 C27 116.9(6) . . ?
N3 C11 C10 125.4(6) . . ?
N3 C11 C12 108.2(6) . . ?
C10 C11 C12 126.2(6) . . ?
C13 C12 C11 108.6(6) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
C12 C13 C14 107.6(6) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C15 127.1(6) . . ?
N3 C14 C13 106.5(6) . . ?
C15 C14 C13 126.3(6) . . ?
C14 C15 C16 126.8(6) . . ?
C14 C15 C33 116.9(6) . . ?
C16 C15 C33 116.2(6) . . ?
N4 C16 C15 126.0(6) . . ?
N4 C16 C17 107.7(6) . . ?
C15 C16 C17 126.3(6) . . ?
C18 C17 C16 107.9(6) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C17 C18 C19 107.5(7) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C18 108.4(6) . . ?
N4 C19 C20 125.1(6) . . ?
C18 C19 C20 126.4(6) . . ?
C1 C20 C19 126.4(6) . . ?
C1 C20 C39 117.0(6) . . ?
C19 C20 C39 116.7(6) . . ?
C26 C21 C22 117.5(7) . . ?
C26 C21 C5 120.5(7) . . ?
C22 C21 C5 121.9(6) . . ?
C21 C22 C23 122.1(9) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 118.2(9) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 I1 120.0(6) . . ?
C23 C24 I1 120.0(6) . . ?
C24 C25 C26 120.7(9) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 121.3(9) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C32 117.3(6) . . ?
C28 C27 C10 119.8(6) . . ?
C32 C27 C10 122.9(6) . . ?
C29 C28 C27 122.7(7) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.7(6) . . ?
C31 C30 I2 122.2(5) . . ?
C29 C30 I2 119.1(5) . . ?
C30 C31 C32 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C38 C33 C34 115.5(7) . . ?
C38 C33 C15 122.1(7) . . ?
C34 C33 C15 122.2(7) . . ?
C33 C34 C35 122.4(9) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.0(8) . . ?
C35 C36 I3 119.8(7) . . ?
C37 C36 I3 120.2(7) . . ?
C36 C37 C38 119.4(10) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 121.9(9) . . ?
C33 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C44 116.8(7) . . ?
C40 C39 C20 122.0(6) . . ?
C44 C39 C20 121.1(7) . . ?
C39 C40 C41 122.3(8) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 120.0(8) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.0(7) . . ?
C41 C42 I4 119.7(6) . . ?
C43 C42 I4 121.3(6) . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 121.7(8) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
O2 C45 O1 125.8(7) . . ?
O2 C45 C46 121.0(7) . . ?
O1 C45 C46 113.1(6) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C45 121.6(5) . . ?
C51 C46 C45 118.3(5) . . ?
F1 C47 C46 120.4(7) . . ?
F1 C47 C48 119.6(7) . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
F2 C50 C49 121.3(8) . . ?
F2 C50 C51 118.7(8) . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
O4 C52 O3 126.0(7) . . ?
O4 C52 C53 118.3(7) . . ?
O3 C52 C53 115.6(7) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 122.3(5) . . ?
C58 C53 C52 117.7(5) . . ?
F3 C54 C55 118.3(5) . . ?
F3 C54 C53 121.7(5) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
F4 C57 C58 123.4(8) . . ?
F4 C57 C56 116.6(8) . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
Cl2 C59 Cl1 111.3(7) . . ?
Cl2 C59 Cl3 112.1(7) . . ?
Cl1 C59 Cl3 112.1(7) . . ?
Cl2 C59 H59A 107.0 . . ?
Cl1 C59 H59A 107.0 . . ?
Cl3 C59 H59A 107.0 . . ?
Cl2A C59A Cl1A 112.4(8) . . ?
Cl2A C59A Cl3A 112.5(8) . . ?
Cl1A C59A Cl3A 112.0(8) . . ?
Cl2A C59A H59B 106.5 . . ?
Cl1A C59A H59B 106.5 . . ?
Cl3A C59A H59B 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 175.5(7) . . . . ?
Sn1 N1 C1 C20 5.1(10) . . . . ?
C4 N1 C1 C2 -2.9(7) . . . . ?
Sn1 N1 C1 C2 -173.3(5) . . . . ?
N1 C1 C2 C3 2.4(8) . . . . ?
C20 C1 C2 C3 -176.1(7) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C1 N1 C4 C5 -174.6(6) . . . . ?
Sn1 N1 C4 C5 -4.2(9) . . . . ?
C1 N1 C4 C3 2.4(8) . . . . ?
Sn1 N1 C4 C3 172.8(5) . . . . ?
C2 C3 C4 N1 -0.9(8) . . . . ?
C2 C3 C4 C5 176.1(7) . . . . ?
N1 C4 C5 C6 -1.7(10) . . . . ?
C3 C4 C5 C6 -178.2(7) . . . . ?
N1 C4 C5 C21 177.4(6) . . . . ?
C3 C4 C5 C21 1.0(10) . . . . ?
C9 N2 C6 C5 -178.2(6) . . . . ?
Sn1 N2 C6 C5 3.5(9) . . . . ?
C9 N2 C6 C7 -1.7(7) . . . . ?
Sn1 N2 C6 C7 -179.9(4) . . . . ?
C4 C5 C6 N2 2.2(10) . . . . ?
C21 C5 C6 N2 -177.0(6) . . . . ?
C4 C5 C6 C7 -173.8(6) . . . . ?
C21 C5 C6 C7 7.0(9) . . . . ?
N2 C6 C7 C8 0.9(7) . . . . ?
C5 C6 C7 C8 177.5(6) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C6 N2 C9 C10 -176.5(6) . . . . ?
Sn1 N2 C9 C10 1.7(9) . . . . ?
C6 N2 C9 C8 1.7(7) . . . . ?
Sn1 N2 C9 C8 -180.0(4) . . . . ?
C7 C8 C9 N2 -1.2(7) . . . . ?
C7 C8 C9 C10 177.1(6) . . . . ?
N2 C9 C10 C11 2.8(10) . . . . ?
C8 C9 C10 C11 -175.2(6) . . . . ?
N2 C9 C10 C27 -174.8(6) . . . . ?
C8 C9 C10 C27 7.2(9) . . . . ?
C14 N3 C11 C10 -174.2(6) . . . . ?
Sn1 N3 C11 C10 -2.0(9) . . . . ?
C14 N3 C11 C12 2.0(7) . . . . ?
Sn1 N3 C11 C12 174.3(4) . . . . ?
C9 C10 C11 N3 -2.7(10) . . . . ?
C27 C10 C11 N3 175.0(5) . . . . ?
C9 C10 C11 C12 -178.2(6) . . . . ?
C27 C10 C11 C12 -0.6(9) . . . . ?
N3 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 175.5(6) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C11 N3 C14 C15 175.7(6) . . . . ?
Sn1 N3 C14 C15 3.3(9) . . . . ?
C11 N3 C14 C13 -2.5(7) . . . . ?
Sn1 N3 C14 C13 -174.9(4) . . . . ?
C12 C13 C14 N3 2.1(7) . . . . ?
C12 C13 C14 C15 -176.2(7) . . . . ?
N3 C14 C15 C16 0.2(12) . . . . ?
C13 C14 C15 C16 178.1(7) . . . . ?
N3 C14 C15 C33 -176.4(6) . . . . ?
C13 C14 C15 C33 1.5(10) . . . . ?
C19 N4 C16 C15 -179.9(7) . . . . ?
Sn1 N4 C16 C15 -2.8(10) . . . . ?
C19 N4 C16 C17 0.0(8) . . . . ?
Sn1 N4 C16 C17 177.1(5) . . . . ?
C14 C15 C16 N4 -0.5(12) . . . . ?
C33 C15 C16 N4 176.1(6) . . . . ?
C14 C15 C16 C17 179.6(7) . . . . ?
C33 C15 C16 C17 -3.8(11) . . . . ?
N4 C16 C17 C18 0.1(8) . . . . ?
C15 C16 C17 C18 -180.0(7) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C16 N4 C19 C18 -0.2(8) . . . . ?
Sn1 N4 C19 C18 -177.2(4) . . . . ?
C16 N4 C19 C20 178.6(6) . . . . ?
Sn1 N4 C19 C20 1.6(10) . . . . ?
C17 C18 C19 N4 0.3(8) . . . . ?
C17 C18 C19 C20 -178.5(7) . . . . ?
N1 C1 C20 C19 -1.4(12) . . . . ?
C2 C1 C20 C19 176.8(7) . . . . ?
N1 C1 C20 C39 178.6(6) . . . . ?
C2 C1 C20 C39 -3.1(11) . . . . ?
N4 C19 C20 C1 -2.3(11) . . . . ?
C18 C19 C20 C1 176.3(7) . . . . ?
N4 C19 C20 C39 177.6(6) . . . . ?
C18 C19 C20 C39 -3.8(10) . . . . ?
C4 C5 C21 C26 -105.9(10) . . . . ?
C6 C5 C21 C26 73.4(10) . . . . ?
C4 C5 C21 C22 78.3(10) . . . . ?
C6 C5 C21 C22 -102.4(10) . . . . ?
C26 C21 C22 C23 4.7(19) . . . . ?
C5 C21 C22 C23 -179.4(11) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 -0.1(18) . . . . ?
C22 C23 C24 I1 -179.5(9) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
I1 C24 C25 C26 179.3(11) . . . . ?
C22 C21 C26 C25 -4.8(19) . . . . ?
C5 C21 C26 C25 179.2(11) . . . . ?
C24 C25 C26 C21 3(2) . . . . ?
C9 C10 C27 C28 66.9(8) . . . . ?
C11 C10 C27 C28 -110.9(8) . . . . ?
C9 C10 C27 C32 -112.0(7) . . . . ?
C11 C10 C27 C32 70.2(8) . . . . ?
C32 C27 C28 C29 -2.8(12) . . . . ?
C10 C27 C28 C29 178.3(8) . . . . ?
C27 C28 C29 C30 2.2(13) . . . . ?
C28 C29 C30 C31 -0.1(12) . . . . ?
C28 C29 C30 I2 -179.1(7) . . . . ?
C29 C30 C31 C32 -1.2(11) . . . . ?
I2 C30 C31 C32 177.8(6) . . . . ?
C30 C31 C32 C27 0.6(12) . . . . ?
C28 C27 C32 C31 1.4(11) . . . . ?
C10 C27 C32 C31 -179.7(7) . . . . ?
C14 C15 C33 C38 -86.7(11) . . . . ?
C16 C15 C33 C38 96.3(11) . . . . ?
C14 C15 C33 C34 87.8(11) . . . . ?
C16 C15 C33 C34 -89.2(11) . . . . ?
C38 C33 C34 C35 -4.8(19) . . . . ?
C15 C33 C34 C35 -179.6(11) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C35 C36 I3 -179.3(10) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
I3 C36 C37 C38 179.8(11) . . . . ?
C34 C33 C38 C37 5.2(19) . . . . ?
C15 C33 C38 C37 -179.9(12) . . . . ?
C36 C37 C38 C33 -3(2) . . . . ?
C1 C20 C39 C40 -69.1(9) . . . . ?
C19 C20 C39 C40 110.9(8) . . . . ?
C1 C20 C39 C44 108.2(9) . . . . ?
C19 C20 C39 C44 -71.8(9) . . . . ?
C44 C39 C40 C41 -1.0(13) . . . . ?
C20 C39 C40 C41 176.5(8) . . . . ?
C39 C40 C41 C42 0.9(14) . . . . ?
C40 C41 C42 C43 -1.9(13) . . . . ?
C40 C41 C42 I4 -179.2(7) . . . . ?
C41 C42 C43 C44 3.1(14) . . . . ?
I4 C42 C43 C44 -179.7(8) . . . . ?
C42 C43 C44 C39 -3.2(15) . . . . ?
C40 C39 C44 C43 2.1(14) . . . . ?
C20 C39 C44 C43 -175.3(8) . . . . ?
Sn1 O1 C45 O2 32.7(13) . . . . ?
Sn1 O1 C45 C46 -147.3(5) . . . . ?
O2 C45 C46 C47 52.3(10) . . . . ?
O1 C45 C46 C47 -127.7(7) . . . . ?
O2 C45 C46 C51 -124.1(8) . . . . ?
O1 C45 C46 C51 55.9(9) . . . . ?
C51 C46 C47 F1 179.7(11) . . . . ?
C45 C46 C47 F1 3.3(10) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C48 -176.3(7) . . . . ?
F1 C47 C48 C49 -179.7(11) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 F2 -179.9(10) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
F2 C50 C51 C46 179.9(10) . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C45 C46 C51 C50 176.4(7) . . . . ?
Sn1 O3 C52 O4 -21.3(14) . . . . ?
Sn1 O3 C52 C53 162.4(5) . . . . ?
O4 C52 C53 C54 153.7(7) . . . . ?
O3 C52 C53 C54 -29.7(10) . . . . ?
O4 C52 C53 C58 -25.5(10) . . . . ?
O3 C52 C53 C58 151.1(6) . . . . ?
C58 C53 C54 F3 179.9(8) . . . . ?
C52 C53 C54 F3 0.7(9) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C55 -179.2(7) . . . . ?
F3 C54 C55 C56 -179.9(8) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 F4 179.6(10) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
F4 C57 C58 C53 -179.6(10) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C52 C53 C58 C57 179.2(6) . . . . ?

_refine_diff_density_max         1.895
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2215488'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            3,4-difluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H43 Cl3 F4 I4 N4 O4 Sn'
_chemical_formula_weight         1752.67

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_vrf_PLAT029_shelx               
;PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?  
RESPONSE: The crystals were very small and were unstable and thus their 
diffraction data are too bad to settle the alerts satisfactorily.
;
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.5356(3)
_cell_length_b                   40.7661(8)
_cell_length_c                   12.4757(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.912(2)
_cell_angle_gamma                90
_cell_volume                     6214.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19247
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      27.3020

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31773
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.253
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             10049
_reflns_number_gt                8178
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²+23.6205P] 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         10049
_refine_ls_number_parameters     760
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.62578(3) 0.40249(2) 0.31302(4) 0.04240(15) Uani 1 1 d . . . . .
F1 F 0.1972(6) 0.3934(2) 0.6087(7) 0.135(3) Uani 1 1 d . . . . .
F2 F 0.2689(8) 0.4090(2) 0.8099(8) 0.161(4) Uani 1 1 d . . . . .
F3 F 1.0360(8) 0.3757(3) 0.0238(9) 0.194(5) Uani 1 1 d . . . . .
F4 F 1.0114(6) 0.4117(2) -0.1553(6) 0.133(3) Uani 1 1 d . . . . .
I1 I 0.84986(6) 0.60925(2) 0.70210(6) 0.0871(2) Uani 1 1 d . . . . .
I2 I 1.23455(7) 0.29429(2) 0.82169(7) 0.1193(4) Uani 1 1 d . . . . .
I3 I 0.38677(8) 0.19295(2) -0.04983(7) 0.1088(3) Uani 1 1 d . . . . .
I4 I 0.05039(4) 0.51617(2) -0.21865(4) 0.06618(19) Uani 1 1 d . . . . .
N1 N 0.5718(4) 0.45095(13) 0.2941(4) 0.0430(12) Uani 1 1 d . . . . .
N2 N 0.7633(4) 0.41785(13) 0.4312(5) 0.0459(13) Uani 1 1 d . . . . .
N3 N 0.6795(4) 0.35392(13) 0.3319(5) 0.0494(14) Uani 1 1 d . . . . .
N4 N 0.4869(4) 0.38754(13) 0.1972(5) 0.0459(13) Uani 1 1 d . . . . .
O1 O 0.5326(4) 0.39729(13) 0.4363(4) 0.0589(13) Uani 1 1 d . . . . .
O2 O 0.6556(6) 0.3797(2) 0.5806(7) 0.109(3) Uani 1 1 d . . . . .
O3 O 0.7212(4) 0.40615(13) 0.1952(4) 0.0566(12) Uani 1 1 d . . . . .
O4 O 0.6092(5) 0.43284(18) 0.0590(5) 0.087(2) Uani 1 1 d . . . . .
C1 C 0.4811(5) 0.46206(16) 0.2180(6) 0.0434(15) Uani 1 1 d . . . . .
C2 C 0.4750(6) 0.49649(17) 0.2306(6) 0.0513(17) Uani 1 1 d . . . . .
H2 H 0.422009 0.510221 0.189629 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5596(6) 0.50601(17) 0.3125(6) 0.0492(16) Uani 1 1 d . . . . .
H3 H 0.575191 0.527363 0.337351 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6206(5) 0.47730(16) 0.3539(5) 0.0425(15) Uani 1 1 d . . . . .
C5 C 0.7165(5) 0.47673(17) 0.4376(6) 0.0456(15) Uani 1 1 d . . . . .
C6 C 0.7812(5) 0.44873(17) 0.4728(5) 0.0437(15) Uani 1 1 d . . . . .
C7 C 0.8765(5) 0.44736(18) 0.5611(6) 0.0512(17) Uani 1 1 d . . . . .
H7 H 0.907658 0.465023 0.604094 0.061 Uiso 1 1 calc R U . . .
C8 C 0.9129(5) 0.41666(19) 0.5712(6) 0.0523(17) Uani 1 1 d . . . . .
H8 H 0.974406 0.409228 0.621670 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8408(5) 0.39691(17) 0.4907(6) 0.0478(16) Uani 1 1 d . . . . .
C10 C 0.8451(5) 0.36289(18) 0.4793(6) 0.0499(17) Uani 1 1 d . . . . .
C11 C 0.7706(6) 0.34312(17) 0.4078(6) 0.0510(17) Uani 1 1 d . . . . .
C12 C 0.7733(7) 0.30836(19) 0.4003(7) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.825108 0.294667 0.443247 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6862(6) 0.29837(18) 0.3187(7) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.669282 0.276909 0.295741 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6266(6) 0.32729(17) 0.2756(6) 0.0528(17) Uani 1 1 d . . . . .
C15 C 0.5299(6) 0.32843(17) 0.1941(6) 0.0519(17) Uani 1 1 d . . . . .
C16 C 0.4656(5) 0.35581(17) 0.1590(6) 0.0505(17) Uani 1 1 d . . . . .
C17 C 0.3693(6) 0.35672(19) 0.0731(6) 0.0577(19) Uani 1 1 d . . . . .
H17 H 0.335839 0.338730 0.033494 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3347(6) 0.38824(18) 0.0589(6) 0.0521(17) Uani 1 1 d . . . . .
H18 H 0.273782 0.395710 0.007778 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4093(5) 0.40813(16) 0.1374(5) 0.0432(15) Uani 1 1 d . . . . .
C20 C 0.4070(5) 0.44252(16) 0.1443(5) 0.0428(15) Uani 1 1 d . . . . .
C21 C 0.7492(5) 0.50781(17) 0.4993(5) 0.0447(15) Uani 1 1 d . . . . .
C22 C 0.6822(7) 0.5214(2) 0.5593(7) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.616005 0.511281 0.560614 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7116(7) 0.5501(2) 0.6186(7) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.665815 0.559075 0.660253 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8087(6) 0.56522(18) 0.6150(6) 0.0547(18) Uani 1 1 d . . . . .
C25 C 0.8760(6) 0.55239(19) 0.5543(6) 0.0596(19) Uani 1 1 d . . . . .
H25 H 0.941270 0.562837 0.551580 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8463(6) 0.52362(18) 0.4965(6) 0.0543(18) Uani 1 1 d . . . . .
H26 H 0.892334 0.514748 0.454980 0.065 Uiso 1 1 calc R U . . .
C27 C 0.9371(6) 0.34589(17) 0.5597(6) 0.0527(18) Uani 1 1 d . . . . .
C28 C 0.9348(8) 0.3431(3) 0.6679(8) 0.090(3) Uani 1 1 d . . . . .
H28 H 0.875304 0.351291 0.692642 0.107 Uiso 1 1 calc R U . . .
C29 C 1.0189(9) 0.3285(3) 0.7400(8) 0.094(3) Uani 1 1 d . . . . .
H29 H 1.016002 0.327085 0.813721 0.113 Uiso 1 1 calc R U . . .
C30 C 1.1050(7) 0.3162(2) 0.7081(7) 0.070(2) Uani 1 1 d . . . . .
C31 C 1.1123(7) 0.3192(3) 0.6015(9) 0.084(3) Uani 1 1 d . . . . .
H31 H 1.173597 0.311424 0.579104 0.101 Uiso 1 1 calc R U . . .
C32 C 1.0279(7) 0.3339(2) 0.5268(7) 0.076(3) Uani 1 1 d . . . . .
H32 H 1.032172 0.335693 0.453557 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4948(6) 0.29686(17) 0.1351(6) 0.0550(18) Uani 1 1 d . . . . .
C34 C 0.4023(7) 0.2807(2) 0.1466(8) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.358594 0.289481 0.190670 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3738(8) 0.2512(2) 0.0927(9) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.312324 0.240091 0.103532 0.095 Uiso 1 1 calc R U . . .
C36 C 0.4314(8) 0.23848(19) 0.0260(7) 0.065(2) Uani 1 1 d . . . . .
C37 C 0.5197(10) 0.2546(2) 0.0097(8) 0.087(3) Uani 1 1 d . . . . .
H37 H 0.558782 0.246261 -0.039349 0.105 Uiso 1 1 calc R U . . .
C38 C 0.5533(8) 0.2837(2) 0.0657(8) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.616118 0.294278 0.055616 0.095 Uiso 1 1 calc R U . . .
C39 C 0.3214(5) 0.45976(16) 0.0617(6) 0.0443(15) Uani 1 1 d . . . . .
C40 C 0.2126(6) 0.4599(2) 0.0655(6) 0.0571(19) Uani 1 1 d . . . . .
H40 H 0.190653 0.449023 0.122432 0.069 Uiso 1 1 calc R U . . .
C41 C 0.1352(6) 0.4759(2) -0.0132(7) 0.0585(19) Uani 1 1 d . . . . .
H41 H 0.062216 0.476152 -0.008618 0.070 Uiso 1 1 calc R U . . .
C42 C 0.1669(6) 0.49146(18) -0.0979(6) 0.0507(17) Uani 1 1 d . . . . .
C43 C 0.2739(6) 0.4923(2) -0.1042(6) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.294921 0.503483 -0.161086 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3518(6) 0.4761(2) -0.0238(6) 0.0576(19) Uani 1 1 d . . . . .
H44 H 0.424937 0.476271 -0.028054 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5650(7) 0.3923(2) 0.5349(8) 0.071(2) Uani 1 1 d . . . . .
C46 C 0.4854(8) 0.3968(2) 0.6101(8) 0.073(2) Uani 1 1 d . . . . .
C47 C 0.3751(8) 0.3935(2) 0.5719(8) 0.075(2) Uani 1 1 d . . . . .
H47 H 0.345952 0.389005 0.498052 0.091 Uiso 1 1 calc R U . . .
C48 C 0.3100(9) 0.3967(3) 0.6425(10) 0.091(3) Uani 1 1 d . . . . .
C49 C 0.3472(11) 0.4044(3) 0.7498(10) 0.101(4) Uani 1 1 d . . . . .
C50 C 0.4528(10) 0.4093(3) 0.7978(11) 0.105(4) Uani 1 1 d . . . . .
H50 H 0.477400 0.415102 0.871217 0.126 Uiso 1 1 calc R U . . .
C51 C 0.5264(9) 0.4043(3) 0.7205(8) 0.085(3) Uani 1 1 d . . . . .
H51 H 0.601644 0.406131 0.746714 0.102 Uiso 1 1 calc R U . . .
C52 C 0.6963(6) 0.4193(2) 0.1002(7) 0.0600(19) Uani 1 1 d . . . . .
C53 C 0.7816(6) 0.4167(2) 0.0334(6) 0.0563(18) Uani 1 1 d . . . . .
C54 C 0.8731(7) 0.3970(2) 0.0639(8) 0.072(2) Uani 1 1 d . . . . .
H54 H 0.884126 0.384720 0.128211 0.087 Uiso 1 1 calc R U . . .
C55 C 0.9475(7) 0.3959(3) -0.0017(10) 0.086(3) Uani 1 1 d . . . . .
C56 C 0.9310(10) 0.4141(3) -0.0947(10) 0.095(4) Uani 1 1 d . . . . .
C57 C 0.8452(10) 0.4337(3) -0.1258(10) 0.098(3) Uani 1 1 d . . . . .
H57 H 0.836067 0.446258 -0.189332 0.118 Uiso 1 1 calc R U . . .
C58 C 0.7706(8) 0.4346(2) -0.0609(8) 0.080(3) Uani 1 1 d . . . . .
H58 H 0.709645 0.448068 -0.082001 0.096 Uiso 1 1 calc R U . . .
C59 C 0.6493(11) 0.3248(3) 0.7607(12) 0.121(5) Uani 1 1 d . . . . .
H59 H 0.640960 0.340421 0.699550 0.145 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5206(5) 0.31468(16) 0.7774(4) 0.200(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7149(7) 0.29054(14) 0.7269(8) 0.246(3) Uani 1 1 d . . . . .
Cl3 Cl 0.7266(5) 0.34357(13) 0.8773(4) 0.197(2) Uani 1 1 d . . . . .
C60 C 0.872(2) 0.2005(8) 0.628(3) 0.191(17) Uiso 0.47 1 d D . P A 1
H60A H 0.810994 0.203792 0.662704 0.229 Uiso 0.47 1 calc R U P A 1
H60B H 0.858922 0.180469 0.585111 0.229 Uiso 0.47 1 calc R U P A 1
C61 C 0.977(3) 0.1966(9) 0.717(2) 0.23(2) Uiso 0.47 1 d D . P A 1
H61A H 0.971874 0.177136 0.760217 0.272 Uiso 0.47 1 calc R U P A 1
H61B H 0.985489 0.215398 0.766180 0.272 Uiso 0.47 1 calc R U P A 1
C62 C 1.078(2) 0.1939(8) 0.668(3) 0.19(2) Uiso 0.47 1 d D . P A 1
H62A H 1.143365 0.193509 0.726348 0.225 Uiso 0.47 1 calc R U P A 1
H62B H 1.074742 0.173503 0.627124 0.225 Uiso 0.47 1 calc R U P A 1
C63 C 1.0852(16) 0.2226(8) 0.591(3) 0.161(14) Uiso 0.47 1 d D . P A 1
H63A H 1.099948 0.242621 0.633223 0.193 Uiso 0.47 1 calc R U P A 1
H63B H 1.145753 0.218897 0.555295 0.193 Uiso 0.47 1 calc R U P A 1
C64 C 0.980(2) 0.2268(8) 0.5025(19) 0.153(14) Uiso 0.47 1 d D . P A 1
H64A H 0.971571 0.208288 0.452549 0.184 Uiso 0.47 1 calc R U P A 1
H64B H 0.985782 0.246504 0.460355 0.184 Uiso 0.47 1 calc R U P A 1
C65 C 0.8795(17) 0.2294(7) 0.552(3) 0.137(11) Uiso 0.47 1 d D . P A 1
H65A H 0.882906 0.249672 0.593333 0.164 Uiso 0.47 1 calc R U P A 1
H65B H 0.814149 0.229968 0.493412 0.164 Uiso 0.47 1 calc R U P A 1
C60A C 1.045(2) 0.2035(7) 0.7441(17) 0.153(11) Uiso 0.53 1 d D . P B 2
H60C H 1.099274 0.206270 0.812298 0.183 Uiso 0.53 1 calc R U P B 2
H60D H 1.007482 0.182897 0.748372 0.183 Uiso 0.53 1 calc R U P B 2
C61A C 0.962(2) 0.2315(7) 0.7322(19) 0.177(14) Uiso 0.53 1 d D . P B 2
H61C H 0.922141 0.229765 0.789895 0.213 Uiso 0.53 1 calc R U P B 2
H61D H 1.001320 0.252223 0.741307 0.213 Uiso 0.53 1 calc R U P B 2
C62A C 0.8820(17) 0.2311(7) 0.621(2) 0.162(13) Uiso 0.53 1 d D . P B 2
H62C H 0.835660 0.250364 0.614100 0.194 Uiso 0.53 1 calc R U P B 2
H62D H 0.835560 0.211876 0.615871 0.194 Uiso 0.53 1 calc R U P B 2
C63A C 0.942(3) 0.2306(8) 0.5260(17) 0.203(18) Uiso 0.53 1 d D . P B 2
H63C H 0.888407 0.228717 0.456684 0.244 Uiso 0.53 1 calc R U P B 2
H63D H 0.980822 0.251093 0.525229 0.244 Uiso 0.53 1 calc R U P B 2
C64A C 1.022(3) 0.2020(8) 0.5373(19) 0.208(18) Uiso 0.53 1 d D . P B 2
H64C H 0.982005 0.181541 0.527750 0.249 Uiso 0.53 1 calc R U P B 2
H64D H 1.062818 0.203521 0.479669 0.249 Uiso 0.53 1 calc R U P B 2
C65A C 1.1026(19) 0.2020(8) 0.649(2) 0.190(18) Uiso 0.53 1 d D . P B 2
H65C H 1.146656 0.182196 0.655637 0.228 Uiso 0.53 1 calc R U P B 2
H65D H 1.151336 0.220619 0.653193 0.228 Uiso 0.53 1 calc R U P B 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.084(5) . ?
Sn1 N3 2.088(5) . ?
Sn1 N4 2.089(5) . ?
Sn1 O3 2.098(5) . ?
Sn1 N2 2.098(5) . ?
Sn1 O1 2.140(5) . ?
F1 C48 1.389(12) . ?
F2 C49 1.375(13) . ?
F3 C55 1.360(13) . ?
F4 C56 1.392(12) . ?
I1 C24 2.102(7) . ?
I2 C30 2.100(7) . ?
I3 C36 2.102(7) . ?
I4 C42 2.106(6) . ?
N1 C4 1.372(8) . ?
N1 C1 1.384(8) . ?
N2 C6 1.361(9) . ?
N2 C9 1.379(8) . ?
N3 C14 1.380(9) . ?
N3 C11 1.383(8) . ?
N4 C19 1.372(8) . ?
N4 C16 1.384(9) . ?
O1 C45 1.223(10) . ?
O2 C45 1.260(10) . ?
O3 C52 1.274(9) . ?
O4 C52 1.229(9) . ?
C1 C20 1.400(9) . ?
C1 C2 1.416(9) . ?
C2 C3 1.355(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.430(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(9) . ?
C5 C6 1.412(10) . ?
C5 C21 1.492(10) . ?
C6 C7 1.433(9) . ?
C7 C8 1.329(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(10) . ?
C10 C11 1.394(10) . ?
C10 C27 1.517(9) . ?
C11 C12 1.421(10) . ?
C12 C13 1.378(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.434(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(10) . ?
C15 C16 1.389(10) . ?
C15 C33 1.499(10) . ?
C16 C17 1.425(10) . ?
C17 C18 1.355(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.443(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(9) . ?
C20 C39 1.488(9) . ?
C21 C22 1.361(11) . ?
C21 C26 1.384(10) . ?
C22 C23 1.392(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(11) . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.361(12) . ?
C27 C32 1.383(11) . ?
C28 C29 1.361(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.330(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(13) . ?
C31 C32 1.380(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.363(12) . ?
C33 C34 1.370(11) . ?
C34 C35 1.383(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.324(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.340(13) . ?
C37 C38 1.395(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.375(9) . ?
C39 C44 1.381(10) . ?
C40 C41 1.381(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(11) . ?
C43 C44 1.400(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.526(14) . ?
C46 C47 1.365(13) . ?
C46 C51 1.391(13) . ?
C47 C48 1.334(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.353(16) . ?
C49 C50 1.340(17) . ?
C50 C51 1.490(16) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.500(11) . ?
C53 C58 1.365(12) . ?
C53 C54 1.381(12) . ?
C54 C55 1.373(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.355(16) . ?
C56 C57 1.324(16) . ?
C57 C58 1.367(15) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 Cl2 1.722(16) . ?
C59 Cl1 1.723(14) . ?
C59 Cl3 1.735(14) . ?
C59 H59 0.9800 . ?
C60 C61 1.528(7) . ?
C60 C65 1.529(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.529(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.529(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.524(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.529(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C60A C65A 1.523(7) . ?
C60A C61A 1.524(7) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C61A C62A 1.524(7) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C62A C63A 1.533(7) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C63A C64A 1.528(7) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C64A C65A 1.525(7) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N3 179.9(2) . . ?
N1 Sn1 N4 89.9(2) . . ?
N3 Sn1 N4 90.0(2) . . ?
N1 Sn1 O3 94.3(2) . . ?
N3 Sn1 O3 85.8(2) . . ?
N4 Sn1 O3 93.1(2) . . ?
N1 Sn1 N2 89.6(2) . . ?
N3 Sn1 N2 90.6(2) . . ?
N4 Sn1 N2 178.9(2) . . ?
O3 Sn1 N2 87.9(2) . . ?
N1 Sn1 O1 87.7(2) . . ?
N3 Sn1 O1 92.2(2) . . ?
N4 Sn1 O1 87.9(2) . . ?
O3 Sn1 O1 177.8(2) . . ?
N2 Sn1 O1 91.1(2) . . ?
C4 N1 C1 108.4(5) . . ?
C4 N1 Sn1 125.9(4) . . ?
C1 N1 Sn1 125.8(4) . . ?
C6 N2 C9 109.3(5) . . ?
C6 N2 Sn1 125.7(4) . . ?
C9 N2 Sn1 124.3(5) . . ?
C14 N3 C11 109.1(6) . . ?
C14 N3 Sn1 125.6(4) . . ?
C11 N3 Sn1 125.1(5) . . ?
C19 N4 C16 109.0(5) . . ?
C19 N4 Sn1 125.3(4) . . ?
C16 N4 Sn1 125.3(4) . . ?
C45 O1 Sn1 128.9(5) . . ?
C52 O3 Sn1 128.5(5) . . ?
N1 C1 C20 125.9(6) . . ?
N1 C1 C2 107.7(6) . . ?
C20 C1 C2 126.4(6) . . ?
C3 C2 C1 108.4(6) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C2 C3 C4 107.7(6) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.5(6) . . ?
N1 C4 C3 107.8(5) . . ?
C5 C4 C3 125.6(6) . . ?
C4 C5 C6 125.5(6) . . ?
C4 C5 C21 117.4(6) . . ?
C6 C5 C21 117.0(6) . . ?
N2 C6 C5 126.5(6) . . ?
N2 C6 C7 107.2(6) . . ?
C5 C6 C7 126.3(6) . . ?
C8 C7 C6 108.6(6) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 108.2(6) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C10 126.7(6) . . ?
N2 C9 C8 106.7(6) . . ?
C10 C9 C8 126.5(6) . . ?
C11 C10 C9 127.2(6) . . ?
C11 C10 C27 117.4(6) . . ?
C9 C10 C27 115.3(6) . . ?
N3 C11 C10 125.9(6) . . ?
N3 C11 C12 107.5(6) . . ?
C10 C11 C12 126.6(6) . . ?
C13 C12 C11 108.5(6) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 C14 107.1(7) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.7(6) . . ?
N3 C14 C13 107.8(6) . . ?
C15 C14 C13 126.5(7) . . ?
C16 C15 C14 127.1(7) . . ?
C16 C15 C33 116.7(6) . . ?
C14 C15 C33 116.1(6) . . ?
N4 C16 C15 126.1(6) . . ?
N4 C16 C17 107.5(6) . . ?
C15 C16 C17 126.3(7) . . ?
C18 C17 C16 108.4(6) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
C17 C18 C19 107.7(6) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C20 126.8(6) . . ?
N4 C19 C18 107.4(6) . . ?
C20 C19 C18 125.7(6) . . ?
C1 C20 C19 126.1(6) . . ?
C1 C20 C39 117.1(6) . . ?
C19 C20 C39 116.7(6) . . ?
C22 C21 C26 118.6(7) . . ?
C22 C21 C5 119.8(6) . . ?
C26 C21 C5 121.6(6) . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.4(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 I1 120.4(5) . . ?
C23 C24 I1 118.8(6) . . ?
C24 C25 C26 119.3(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 121.1(7) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 117.8(7) . . ?
C28 C27 C10 120.8(7) . . ?
C32 C27 C10 121.3(7) . . ?
C27 C28 C29 120.4(9) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.9(9) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 119.7(8) . . ?
C29 C30 I2 121.1(7) . . ?
C31 C30 I2 119.2(7) . . ?
C30 C31 C32 119.4(9) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.7(9) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 117.8(7) . . ?
C38 C33 C15 120.6(7) . . ?
C34 C33 C15 121.6(8) . . ?
C33 C34 C35 120.0(9) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 121.9(9) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 119.2(8) . . ?
C35 C36 I3 120.1(7) . . ?
C37 C36 I3 120.7(7) . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.5(9) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C44 118.1(6) . . ?
C40 C39 C20 123.1(6) . . ?
C44 C39 C20 118.8(6) . . ?
C39 C40 C41 121.5(7) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 I4 118.8(6) . . ?
C41 C42 I4 120.0(5) . . ?
C42 C43 C44 119.1(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 120.8(7) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
O1 C45 O2 125.8(9) . . ?
O1 C45 C46 118.8(7) . . ?
O2 C45 C46 114.8(8) . . ?
C47 C46 C51 119.3(10) . . ?
C47 C46 C45 121.6(9) . . ?
C51 C46 C45 119.2(9) . . ?
C48 C47 C46 118.7(10) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C49 123.4(10) . . ?
C47 C48 F1 121.5(11) . . ?
C49 C48 F1 115.1(11) . . ?
C50 C49 C48 124.3(11) . . ?
C50 C49 F2 119.4(12) . . ?
C48 C49 F2 116.2(12) . . ?
C49 C50 C51 112.5(11) . . ?
C49 C50 H50 123.7 . . ?
C51 C50 H50 123.7 . . ?
C46 C51 C50 121.7(10) . . ?
C46 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
O4 C52 O3 126.1(8) . . ?
O4 C52 C53 118.4(7) . . ?
O3 C52 C53 115.5(7) . . ?
C58 C53 C54 117.8(8) . . ?
C58 C53 C52 119.6(8) . . ?
C54 C53 C52 122.6(8) . . ?
C55 C54 C53 119.2(9) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 F3 119.5(11) . . ?
C56 C55 C54 119.8(10) . . ?
F3 C55 C54 120.6(12) . . ?
C57 C56 C55 122.7(11) . . ?
C57 C56 F4 121.6(12) . . ?
C55 C56 F4 115.8(13) . . ?
C56 C57 C58 117.5(11) . . ?
C56 C57 H57 121.2 . . ?
C58 C57 H57 121.2 . . ?
C53 C58 C57 123.0(10) . . ?
C53 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
Cl2 C59 Cl1 110.2(7) . . ?
Cl2 C59 Cl3 110.8(8) . . ?
Cl1 C59 Cl3 111.5(9) . . ?
Cl2 C59 H59 108.1 . . ?
Cl1 C59 H59 108.1 . . ?
Cl3 C59 H59 108.1 . . ?
C61 C60 C65 111.6(7) . . ?
C61 C60 H60A 109.3 . . ?
C65 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C65 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C62 111.6(7) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 111.7(7) . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 112.1(7) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C65 112.0(7) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C60 C65 C64 111.6(7) . . ?
C60 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
C60 C65 H65B 109.3 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C65A C60A C61A 112.6(7) . . ?
C65A C60A H60C 109.1 . . ?
C61A C60A H60C 109.1 . . ?
C65A C60A H60D 109.1 . . ?
C61A C60A H60D 109.1 . . ?
H60C C60A H60D 107.8 . . ?
C62A C61A C60A 112.2(7) . . ?
C62A C61A H61C 109.2 . . ?
C60A C61A H61C 109.2 . . ?
C62A C61A H61D 109.2 . . ?
C60A C61A H61D 109.2 . . ?
H61C C61A H61D 107.9 . . ?
C61A C62A C63A 111.5(7) . . ?
C61A C62A H62C 109.3 . . ?
C63A C62A H62C 109.3 . . ?
C61A C62A H62D 109.3 . . ?
C63A C62A H62D 109.3 . . ?
H62C C62A H62D 108.0 . . ?
C64A C63A C62A 111.4(7) . . ?
C64A C63A H63C 109.3 . . ?
C62A C63A H63C 109.3 . . ?
C64A C63A H63D 109.3 . . ?
C62A C63A H63D 109.3 . . ?
H63C C63A H63D 108.0 . . ?
C65A C64A C63A 111.9(7) . . ?
C65A C64A H64C 109.2 . . ?
C63A C64A H64C 109.2 . . ?
C65A C64A H64D 109.2 . . ?
C63A C64A H64D 109.2 . . ?
H64C C64A H64D 107.9 . . ?
C60A C65A C64A 112.4(7) . . ?
C60A C65A H65C 109.1 . . ?
C64A C65A H65C 109.1 . . ?
C60A C65A H65D 109.1 . . ?
C64A C65A H65D 109.1 . . ?
H65C C65A H65D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -177.4(6) . . . . ?
Sn1 N1 C1 C20 3.3(10) . . . . ?
C4 N1 C1 C2 0.9(8) . . . . ?
Sn1 N1 C1 C2 -178.5(5) . . . . ?
N1 C1 C2 C3 -0.3(8) . . . . ?
C20 C1 C2 C3 178.0(7) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C1 N1 C4 C5 -178.3(7) . . . . ?
Sn1 N1 C4 C5 1.1(10) . . . . ?
C1 N1 C4 C3 -1.1(8) . . . . ?
Sn1 N1 C4 C3 178.2(4) . . . . ?
C2 C3 C4 N1 1.0(8) . . . . ?
C2 C3 C4 C5 178.2(7) . . . . ?
N1 C4 C5 C6 1.6(12) . . . . ?
C3 C4 C5 C6 -175.0(7) . . . . ?
N1 C4 C5 C21 -174.3(6) . . . . ?
C3 C4 C5 C21 9.1(11) . . . . ?
C9 N2 C6 C5 -177.0(7) . . . . ?
Sn1 N2 C6 C5 -6.3(10) . . . . ?
C9 N2 C6 C7 1.6(8) . . . . ?
Sn1 N2 C6 C7 172.3(5) . . . . ?
C4 C5 C6 N2 1.2(12) . . . . ?
C21 C5 C6 N2 177.2(6) . . . . ?
C4 C5 C6 C7 -177.1(7) . . . . ?
C21 C5 C6 C7 -1.1(10) . . . . ?
N2 C6 C7 C8 -0.3(8) . . . . ?
C5 C6 C7 C8 178.3(7) . . . . ?
C6 C7 C8 C9 -1.0(9) . . . . ?
C6 N2 C9 C10 174.5(7) . . . . ?
Sn1 N2 C9 C10 3.7(10) . . . . ?
C6 N2 C9 C8 -2.2(8) . . . . ?
Sn1 N2 C9 C8 -173.0(5) . . . . ?
C7 C8 C9 N2 2.0(8) . . . . ?
C7 C8 C9 C10 -174.7(7) . . . . ?
N2 C9 C10 C11 -1.9(13) . . . . ?
C8 C9 C10 C11 174.2(8) . . . . ?
N2 C9 C10 C27 -177.3(7) . . . . ?
C8 C9 C10 C27 -1.2(11) . . . . ?
C14 N3 C11 C10 179.4(7) . . . . ?
Sn1 N3 C11 C10 -4.1(11) . . . . ?
C14 N3 C11 C12 -1.3(9) . . . . ?
Sn1 N3 C11 C12 175.2(5) . . . . ?
C9 C10 C11 N3 2.1(13) . . . . ?
C27 C10 C11 N3 177.4(7) . . . . ?
C9 C10 C11 C12 -177.1(8) . . . . ?
C27 C10 C11 C12 -1.7(12) . . . . ?
N3 C11 C12 C13 1.6(10) . . . . ?
C10 C11 C12 C13 -179.2(8) . . . . ?
C11 C12 C13 C14 -1.1(10) . . . . ?
C11 N3 C14 C15 178.6(8) . . . . ?
Sn1 N3 C14 C15 2.1(11) . . . . ?
C11 N3 C14 C13 0.6(9) . . . . ?
Sn1 N3 C14 C13 -175.8(5) . . . . ?
C12 C13 C14 N3 0.3(10) . . . . ?
C12 C13 C14 C15 -177.6(8) . . . . ?
N3 C14 C15 C16 -4.3(14) . . . . ?
C13 C14 C15 C16 173.3(8) . . . . ?
N3 C14 C15 C33 173.0(7) . . . . ?
C13 C14 C15 C33 -9.4(12) . . . . ?
C19 N4 C16 C15 175.6(7) . . . . ?
Sn1 N4 C16 C15 2.9(11) . . . . ?
C19 N4 C16 C17 -1.2(8) . . . . ?
Sn1 N4 C16 C17 -173.9(5) . . . . ?
C14 C15 C16 N4 1.6(14) . . . . ?
C33 C15 C16 N4 -175.7(7) . . . . ?
C14 C15 C16 C17 177.7(8) . . . . ?
C33 C15 C16 C17 0.4(12) . . . . ?
N4 C16 C17 C18 1.0(9) . . . . ?
C15 C16 C17 C18 -175.8(8) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C16 N4 C19 C20 -174.4(7) . . . . ?
Sn1 N4 C19 C20 -1.7(10) . . . . ?
C16 N4 C19 C18 1.0(8) . . . . ?
Sn1 N4 C19 C18 173.6(5) . . . . ?
C17 C18 C19 N4 -0.4(9) . . . . ?
C17 C18 C19 C20 175.1(7) . . . . ?
N1 C1 C20 C19 2.6(11) . . . . ?
C2 C1 C20 C19 -175.4(7) . . . . ?
N1 C1 C20 C39 -174.0(6) . . . . ?
C2 C1 C20 C39 8.1(10) . . . . ?
N4 C19 C20 C1 -3.4(12) . . . . ?
C18 C19 C20 C1 -178.0(7) . . . . ?
N4 C19 C20 C39 173.1(6) . . . . ?
C18 C19 C20 C39 -1.4(10) . . . . ?
C4 C5 C21 C22 62.3(9) . . . . ?
C6 C5 C21 C22 -113.9(8) . . . . ?
C4 C5 C21 C26 -117.0(8) . . . . ?
C6 C5 C21 C26 66.7(9) . . . . ?
C26 C21 C22 C23 -1.4(12) . . . . ?
C5 C21 C22 C23 179.2(7) . . . . ?
C21 C22 C23 C24 1.0(13) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C22 C23 C24 I1 178.5(7) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
I1 C24 C25 C26 -179.1(6) . . . . ?
C24 C25 C26 C21 0.2(12) . . . . ?
C22 C21 C26 C25 0.8(11) . . . . ?
C5 C21 C26 C25 -179.8(7) . . . . ?
C11 C10 C27 C28 -104.5(10) . . . . ?
C9 C10 C27 C28 71.4(11) . . . . ?
C11 C10 C27 C32 78.1(10) . . . . ?
C9 C10 C27 C32 -106.0(9) . . . . ?
C32 C27 C28 C29 -1.0(16) . . . . ?
C10 C27 C28 C29 -178.5(10) . . . . ?
C27 C28 C29 C30 -0.7(19) . . . . ?
C28 C29 C30 C31 2.5(18) . . . . ?
C28 C29 C30 I2 179.2(9) . . . . ?
C29 C30 C31 C32 -2.6(17) . . . . ?
I2 C30 C31 C32 -179.3(8) . . . . ?
C30 C31 C32 C27 0.9(16) . . . . ?
C28 C27 C32 C31 0.9(15) . . . . ?
C10 C27 C32 C31 178.4(9) . . . . ?
C16 C15 C33 C38 108.5(9) . . . . ?
C14 C15 C33 C38 -69.1(10) . . . . ?
C16 C15 C33 C34 -69.9(10) . . . . ?
C14 C15 C33 C34 112.6(9) . . . . ?
C38 C33 C34 C35 2.9(14) . . . . ?
C15 C33 C34 C35 -178.6(8) . . . . ?
C33 C34 C35 C36 -2.5(15) . . . . ?
C34 C35 C36 C37 -0.4(15) . . . . ?
C34 C35 C36 I3 178.1(8) . . . . ?
C35 C36 C37 C38 2.7(16) . . . . ?
I3 C36 C37 C38 -175.8(8) . . . . ?
C34 C33 C38 C37 -0.7(14) . . . . ?
C15 C33 C38 C37 -179.1(9) . . . . ?
C36 C37 C38 C33 -2.2(16) . . . . ?
C1 C20 C39 C40 -109.0(8) . . . . ?
C19 C20 C39 C40 74.2(9) . . . . ?
C1 C20 C39 C44 71.8(9) . . . . ?
C19 C20 C39 C44 -105.0(8) . . . . ?
C44 C39 C40 C41 -0.2(12) . . . . ?
C20 C39 C40 C41 -179.4(7) . . . . ?
C39 C40 C41 C42 1.2(12) . . . . ?
C40 C41 C42 C43 -2.1(12) . . . . ?
C40 C41 C42 I4 -179.8(6) . . . . ?
C41 C42 C43 C44 1.9(13) . . . . ?
I4 C42 C43 C44 179.7(6) . . . . ?
C40 C39 C44 C43 0.0(12) . . . . ?
C20 C39 C44 C43 179.2(7) . . . . ?
C42 C43 C44 C39 -0.8(13) . . . . ?
Sn1 O1 C45 O2 -22.4(15) . . . . ?
Sn1 O1 C45 C46 166.9(6) . . . . ?
O1 C45 C46 C47 26.2(14) . . . . ?
O2 C45 C46 C47 -145.5(10) . . . . ?
O1 C45 C46 C51 -154.5(9) . . . . ?
O2 C45 C46 C51 33.8(13) . . . . ?
C51 C46 C47 C48 -1.4(14) . . . . ?
C45 C46 C47 C48 177.8(9) . . . . ?
C46 C47 C48 C49 2.6(17) . . . . ?
C46 C47 C48 F1 -179.8(9) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
F1 C48 C49 C50 -178.7(11) . . . . ?
C47 C48 C49 F2 175.7(10) . . . . ?
F1 C48 C49 F2 -2.0(16) . . . . ?
C48 C49 C50 C51 -1.6(18) . . . . ?
F2 C49 C50 C51 -178.2(10) . . . . ?
C47 C46 C51 C50 -1.2(15) . . . . ?
C45 C46 C51 C50 179.5(9) . . . . ?
C49 C50 C51 C46 2.7(16) . . . . ?
Sn1 O3 C52 O4 0.5(13) . . . . ?
Sn1 O3 C52 C53 -177.7(5) . . . . ?
O4 C52 C53 C58 12.7(12) . . . . ?
O3 C52 C53 C58 -169.0(8) . . . . ?
O4 C52 C53 C54 -168.1(8) . . . . ?
O3 C52 C53 C54 10.2(11) . . . . ?
C58 C53 C54 C55 -1.0(13) . . . . ?
C52 C53 C54 C55 179.8(8) . . . . ?
C53 C54 C55 C56 0.5(14) . . . . ?
C53 C54 C55 F3 -177.2(10) . . . . ?
F3 C55 C56 C57 178.3(11) . . . . ?
C54 C55 C56 C57 0.6(16) . . . . ?
F3 C55 C56 F4 -3.0(15) . . . . ?
C54 C55 C56 F4 179.3(8) . . . . ?
C55 C56 C57 C58 -1.1(17) . . . . ?
F4 C56 C57 C58 -179.7(9) . . . . ?
C54 C53 C58 C57 0.5(14) . . . . ?
C52 C53 C58 C57 179.7(9) . . . . ?
C56 C57 C58 C53 0.6(17) . . . . ?
C65 C60 C61 C62 -54.6(17) . . . . ?
C60 C61 C62 C63 53.9(17) . . . . ?
C61 C62 C63 C64 -53.3(17) . . . . ?
C62 C63 C64 C65 53.2(17) . . . . ?
C61 C60 C65 C64 54.4(16) . . . . ?
C63 C64 C65 C60 -53.7(16) . . . . ?
C65A C60A C61A C62A 52.1(17) . . . . ?
C60A C61A C62A C63A -53.7(16) . . . . ?
C61A C62A C63A C64A 54.8(16) . . . . ?
C62A C63A C64A C65A -54.2(17) . . . . ?
C61A C60A C65A C64A -51.4(18) . . . . ?
C63A C64A C65A C60A 52.5(17) . . . . ?

_refine_diff_density_max         2.206
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2215492'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
2,3,5,6-tetrafluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H50 F8 I4 N4 O4 Sn'
_chemical_formula_weight         1789.43

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      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                   15.5029(3)
_cell_length_b                   19.5370(4)
_cell_length_c                   22.8054(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.773(2)
_cell_angle_gamma                90
_cell_volume                     6736.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21781
_cell_measurement_theta_min      3.3620
_cell_measurement_theta_max      27.0480

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.285
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83892
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27805
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.370
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.798
_reflns_number_total             9459
_reflns_number_gt                8593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_max     0.598
_reflns_Friedel_fraction_full    0.598

_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9459
_refine_ls_number_parameters     815
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_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 0.50215(4) 0.63300(3) 0.50194(3) 0.03766(13) Uani 1 1 d . . . . .
F1 F 0.3073(5) 0.4907(4) 0.4127(3) 0.0868(18) Uani 1 1 d . . . . .
F2 F 0.2318(5) 0.3850(4) 0.3456(3) 0.095(2) Uani 1 1 d . . . . .
F3 F 0.3707(5) 0.4506(4) 0.1928(2) 0.097(2) Uani 1 1 d . . . . .
F4 F 0.4366(4) 0.5619(3) 0.2554(2) 0.0663(13) Uani 1 1 d . . . . .
F5 F 0.6966(5) 0.7819(4) 0.5964(3) 0.0902(19) Uani 1 1 d . . . . .
F6 F 0.7670(5) 0.8838(4) 0.6717(4) 0.113(3) Uani 1 1 d . . . . .
F7 F 0.6342(7) 0.7929(5) 0.8204(3) 0.126(3) Uani 1 1 d . . . . .
F8 F 0.5654(4) 0.6919(3) 0.7468(2) 0.0809(17) Uani 1 1 d . . . . .
I1 I 0.86663(6) 0.24798(5) 0.68822(6) 0.1193(4) Uani 1 1 d . . . . .
I2 I 1.01802(5) 0.84896(5) 0.39315(4) 0.0811(2) Uani 1 1 d . . . . .
I3 I 0.13898(7) 1.01464(6) 0.30597(5) 0.1238(4) Uani 1 1 d . . . . .
I4 I -0.01783(5) 0.41538(5) 0.60422(4) 0.0948(3) Uani 1 1 d . . . . .
N1 N 0.5276(4) 0.7215(3) 0.4574(3) 0.0428(16) Uani 1 1 d . . . . .
N2 N 0.3710(4) 0.6637(3) 0.4941(2) 0.0390(14) Uani 1 1 d . . . . .
N3 N 0.4768(4) 0.5429(3) 0.5452(3) 0.0415(15) Uani 1 1 d . . . . .
N4 N 0.6327(4) 0.6028(3) 0.5087(3) 0.0403(14) Uani 1 1 d . . . . .
O1 O 0.4655(4) 0.5753(3) 0.4233(2) 0.0486(13) Uani 1 1 d . . . . .
O2 O 0.3885(6) 0.6472(4) 0.3550(3) 0.085(3) Uani 1 1 d . . . . .
O3 O 0.5389(4) 0.6905(3) 0.5814(2) 0.0514(14) Uani 1 1 d . . . . .
O4 O 0.6209(7) 0.6172(4) 0.6453(3) 0.103(3) Uani 1 1 d . . . . .
C1 C 0.6078(5) 0.7409(4) 0.4463(3) 0.0436(18) Uani 1 1 d . . . . .
C2 C 0.5966(6) 0.8048(4) 0.4154(4) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.639677 0.829030 0.401511 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5106(7) 0.8234(5) 0.4102(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.485355 0.863879 0.392908 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4651(6) 0.7713(4) 0.4352(3) 0.0443(19) Uani 1 1 d . . . . .
C5 C 0.3763(5) 0.7706(4) 0.4377(4) 0.0433(19) Uani 1 1 d . . . . .
C6 C 0.3331(6) 0.7192(4) 0.4635(3) 0.0459(19) Uani 1 1 d . . . . .
C7 C 0.2402(6) 0.7176(4) 0.4615(4) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.199380 0.750787 0.444265 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2220(6) 0.6605(5) 0.4887(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.166487 0.646064 0.492876 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3069(5) 0.6249(4) 0.5109(4) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.3156(5) 0.5609(4) 0.5405(3) 0.0421(18) Uani 1 1 d . . . . .
C11 C 0.3968(5) 0.5250(4) 0.5572(3) 0.0411(18) Uani 1 1 d . . . . .
C12 C 0.4087(6) 0.4622(4) 0.5894(4) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.365544 0.438475 0.603708 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4940(6) 0.4433(4) 0.5957(4) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.519760 0.403950 0.614822 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5382(6) 0.4940(4) 0.5678(3) 0.0436(18) Uani 1 1 d . . . . .
C15 C 0.6269(5) 0.4943(4) 0.5643(4) 0.0455(19) Uani 1 1 d . . . . .
C16 C 0.6714(5) 0.5441(4) 0.5387(3) 0.0425(18) Uani 1 1 d . . . . .
C17 C 0.7629(6) 0.5461(5) 0.5378(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.804475 0.512869 0.553764 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7795(6) 0.6041(6) 0.5097(4) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.834036 0.618035 0.503278 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6978(5) 0.6398(4) 0.4920(4) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.6860(6) 0.7041(4) 0.4627(4) 0.0471(19) Uani 1 1 d . . . . .
C21 C 0.3203(6) 0.8288(5) 0.4058(4) 0.0458(19) Uani 1 1 d . . . . .
C22 C 0.2970(7) 0.8321(5) 0.3440(4) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.316018 0.797938 0.321395 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2469(7) 0.8843(6) 0.3153(5) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.231869 0.885705 0.273488 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2181(7) 0.9356(6) 0.3486(6) 0.076(3) Uani 1 1 d . . . . .
C25 C 0.2396(8) 0.9321(6) 0.4088(6) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.218545 0.965297 0.431355 0.095 Uiso 1 1 calc R U . . .
C26 C 0.2924(7) 0.8801(6) 0.4380(5) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.309195 0.879964 0.479734 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2373(6) 0.5294(4) 0.5545(4) 0.0440(18) Uani 1 1 d . . . . .
C28 C 0.2053(6) 0.4677(5) 0.5274(4) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.233200 0.447675 0.499481 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1323(6) 0.4356(5) 0.5414(4) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.111890 0.394298 0.523172 0.072 Uiso 1 1 calc R U . . .
C30 C 0.0913(6) 0.4643(5) 0.5814(5) 0.062(3) Uani 1 1 d . . . . .
C31 C 0.1188(6) 0.5254(6) 0.6082(5) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.088792 0.545602 0.634827 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1936(6) 0.5569(5) 0.5947(4) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.213829 0.597782 0.613670 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6819(6) 0.4356(5) 0.5938(4) 0.0484(19) Uani 1 1 d . . . . .
C34 C 0.6882(8) 0.3766(5) 0.5640(4) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.658213 0.372775 0.524074 0.091 Uiso 1 1 calc R U . . .
C35 C 0.7373(10) 0.3224(6) 0.5907(5) 0.095(4) Uani 1 1 d . . . . .
H35 H 0.738209 0.281771 0.569613 0.114 Uiso 1 1 calc R U . . .
C36 C 0.7850(7) 0.3279(5) 0.6484(5) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.7795(10) 0.3882(7) 0.6789(5) 0.103(5) Uani 1 1 d . . . . .
H37 H 0.809802 0.392687 0.718695 0.124 Uiso 1 1 calc R U . . .
C38 C 0.7302(9) 0.4408(6) 0.6508(5) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.729489 0.481866 0.671415 0.110 Uiso 1 1 calc R U . . .
C39 C 0.7658(6) 0.7362(5) 0.4461(4) 0.0469(19) Uani 1 1 d . . . . .
C40 C 0.7935(8) 0.7181(6) 0.3962(5) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.763091 0.684001 0.371558 0.094 Uiso 1 1 calc R U . . .
C41 C 0.8669(7) 0.7492(6) 0.3805(5) 0.075(3) Uani 1 1 d . . . . .
H41 H 0.884982 0.736239 0.345840 0.090 Uiso 1 1 calc R U . . .
C42 C 0.9106(6) 0.7986(5) 0.4172(4) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.8842(7) 0.8183(6) 0.4676(5) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.915357 0.851981 0.492386 0.089 Uiso 1 1 calc R U . . .
C44 C 0.8111(6) 0.7882(6) 0.4819(4) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.791912 0.802790 0.515710 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4125(6) 0.5913(5) 0.3727(4) 0.057(2) Uani 1 1 d . . . . .
C46 C 0.3747(5) 0.5285(4) 0.3367(3) 0.0450(19) Uani 1 1 d . . . . .
C47 C 0.3223(6) 0.4824(5) 0.3577(4) 0.056(2) Uani 1 1 d . . . . .
C48 C 0.2838(6) 0.4280(5) 0.3234(4) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.3011(7) 0.4161(5) 0.2673(4) 0.069(3) Uani 1 1 d . . . . .
H49 H 0.277508 0.378306 0.244607 0.083 Uiso 1 1 calc R U . . .
C50 C 0.3529(7) 0.4607(5) 0.2467(4) 0.060(2) Uani 1 1 d . . . . .
C51 C 0.3889(5) 0.5177(5) 0.2799(3) 0.047(2) Uani 1 1 d . . . . .
C52 C 0.5941(6) 0.6743(5) 0.6298(4) 0.055(2) Uani 1 1 d . . . . .
C53 C 0.6286(5) 0.7340(5) 0.6698(4) 0.050(2) Uani 1 1 d . . . . .
C54 C 0.6793(6) 0.7851(5) 0.6514(4) 0.061(2) Uani 1 1 d . . . . .
C55 C 0.7158(8) 0.8363(7) 0.6914(5) 0.078(3) Uani 1 1 d . . . . .
C56 C 0.7039(9) 0.8405(7) 0.7461(5) 0.090(4) Uani 1 1 d . . . . .
H56 H 0.730767 0.874727 0.772182 0.108 Uiso 1 1 calc R U . . .
C57 C 0.6499(8) 0.7920(7) 0.7640(4) 0.082(3) Uani 1 1 d . . . . .
C58 C 0.6160(6) 0.7394(5) 0.7271(4) 0.057(2) Uani 1 1 d . . . . .
C59 C 0.9595(16) 0.4976(15) 0.7921(9) 0.277(17) Uani 1 1 d D U . . .
H59A H 0.955559 0.545639 0.801809 0.332 Uiso 1 1 calc R U . . .
H59B H 0.937260 0.492260 0.749078 0.332 Uiso 1 1 calc R U . . .
C60 C 0.9027(10) 0.4560(13) 0.8253(9) 0.192(10) Uani 1 1 d D U . . .
H60A H 0.842917 0.473964 0.815844 0.231 Uiso 1 1 calc R U . . .
H60B H 0.900404 0.408977 0.811305 0.231 Uiso 1 1 calc R U . . .
C61 C 0.9373(14) 0.4571(13) 0.8927(9) 0.219(12) Uani 1 1 d D U . . .
H61A H 0.929519 0.502643 0.907700 0.263 Uiso 1 1 calc R U . . .
H61B H 0.903112 0.425509 0.911230 0.263 Uiso 1 1 calc R U . . .
C62 C 1.0337(15) 0.4378(13) 0.9105(8) 0.237(13) Uani 1 1 d D U . . .
H62A H 1.039476 0.389137 0.903828 0.284 Uiso 1 1 calc R U . . .
H62B H 1.054982 0.446402 0.953130 0.284 Uiso 1 1 calc R U . . .
C63 C 1.0912(10) 0.4764(13) 0.8763(11) 0.198(10) Uani 1 1 d D U . . .
H63A H 1.150161 0.456760 0.885571 0.237 Uiso 1 1 calc R U . . .
H63B H 1.095981 0.523632 0.889658 0.237 Uiso 1 1 calc R U . . .
C64 C 1.0561(14) 0.4748(15) 0.8089(10) 0.247(15) Uani 1 1 d D U . . .
H64A H 1.061004 0.428681 0.794197 0.296 Uiso 1 1 calc R U . . .
H64B H 1.091463 0.504755 0.789750 0.296 Uiso 1 1 calc R U . . .
C65 C -0.046(2) 0.7362(18) 0.7410(14) 0.213(17) Uiso 0.70(2) 1 d D . P A 1
H65A H -0.031321 0.696823 0.767185 0.255 Uiso 0.70(2) 1 calc R U P A 1
H65B H -0.090743 0.762489 0.755281 0.255 Uiso 0.70(2) 1 calc R U P A 1
C66 C 0.035(2) 0.7799(16) 0.7448(15) 0.29(3) Uiso 0.70(2) 1 d D . P A 1
H66A H 0.061356 0.789705 0.786677 0.351 Uiso 0.70(2) 1 calc R U P A 1
H66B H 0.018327 0.823159 0.724582 0.351 Uiso 0.70(2) 1 calc R U P A 1
C67 C 0.1038(16) 0.7451(19) 0.7164(16) 0.27(3) Uiso 0.70(2) 1 d D . P A 1
H67A H 0.151996 0.776672 0.716181 0.327 Uiso 0.70(2) 1 calc R U P A 1
H67B H 0.127762 0.705776 0.740553 0.327 Uiso 0.70(2) 1 calc R U P A 1
C68 C 0.065(2) 0.7219(17) 0.6525(13) 0.205(17) Uiso 0.70(2) 1 d D . P A 1
H68A H 0.048994 0.761799 0.627051 0.246 Uiso 0.70(2) 1 calc R U P A 1
H68B H 0.108655 0.696152 0.637550 0.246 Uiso 0.70(2) 1 calc R U P A 1
C69 C -0.017(2) 0.6778(16) 0.6487(13) 0.25(2) Uiso 0.70(2) 1 d D . P A 1
H69A H 0.000365 0.634356 0.668384 0.300 Uiso 0.70(2) 1 calc R U P A 1
H69B H -0.043416 0.668514 0.606769 0.300 Uiso 0.70(2) 1 calc R U P A 1
C70 C -0.0853(15) 0.7116(19) 0.6777(16) 0.25(2) Uiso 0.70(2) 1 d D . P A 1
H70A H -0.111136 0.750176 0.653266 0.299 Uiso 0.70(2) 1 calc R U P A 1
H70B H -0.132330 0.679099 0.678732 0.299 Uiso 0.70(2) 1 calc R U P A 1
C65A C -0.045(4) 0.782(2) 0.671(3) 0.17(3) Uiso 0.30(2) 1 d D . P A 2
H65C H -0.079176 0.791901 0.700454 0.202 Uiso 0.30(2) 1 calc R U P A 2
H65D H -0.056131 0.817314 0.640476 0.202 Uiso 0.30(2) 1 calc R U P A 2
C67A C 0.076(4) 0.722(3) 0.745(3) 0.23(5) Uiso 0.30(2) 1 d D . P A 2
H67C H 0.139798 0.720960 0.760321 0.282 Uiso 0.30(2) 1 calc R U P A 2
H67D H 0.048688 0.729401 0.778727 0.282 Uiso 0.30(2) 1 calc R U P A 2
C68A C 0.046(4) 0.654(2) 0.716(3) 0.20(4) Uiso 0.30(2) 1 d D . P A 2
H68C H 0.057117 0.618025 0.746226 0.240 Uiso 0.30(2) 1 calc R U P A 2
H68D H 0.080071 0.643059 0.686111 0.240 Uiso 0.30(2) 1 calc R U P A 2
C69A C -0.052(4) 0.654(2) 0.686(3) 0.22(4) Uiso 0.30(2) 1 d D . P A 2
H69C H -0.086523 0.658238 0.716237 0.267 Uiso 0.30(2) 1 calc R U P A 2
H69D H -0.067541 0.611236 0.664736 0.267 Uiso 0.30(2) 1 calc R U P A 2
C70A C -0.075(4) 0.713(3) 0.641(3) 0.20(4) Uiso 0.30(2) 1 d D . P A 2
H70C H -0.046672 0.705796 0.607917 0.236 Uiso 0.30(2) 1 calc R U P A 2
H70D H -0.138332 0.714246 0.625581 0.236 Uiso 0.30(2) 1 calc R U P A 2
C66A C 0.053(4) 0.781(2) 0.701(3) 0.21(4) Uiso 0.30(2) 1 d D . P A 2
H66C H 0.087486 0.777538 0.670440 0.253 Uiso 0.30(2) 1 calc R U P A 2
H66D H 0.068150 0.824012 0.722149 0.253 Uiso 0.30(2) 1 calc R U P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N4 2.080(6) . ?
Sn1 N1 2.087(6) . ?
Sn1 O1 2.087(5) . ?
Sn1 N2 2.089(6) . ?
Sn1 N3 2.098(6) . ?
Sn1 O3 2.101(5) . ?
F1 C47 1.334(10) . ?
F2 C48 1.339(11) . ?
F3 C50 1.332(10) . ?
F4 C51 1.336(10) . ?
F5 C54 1.341(11) . ?
F6 C55 1.360(14) . ?
F7 C57 1.361(12) . ?
F8 C58 1.354(11) . ?
I1 C36 2.088(9) . ?
I2 C42 2.109(9) . ?
I3 C24 2.075(10) . ?
I4 C30 2.106(9) . ?
N1 C1 1.375(10) . ?
N1 C4 1.387(10) . ?
N2 C6 1.352(10) . ?
N2 C9 1.371(10) . ?
N3 C14 1.366(10) . ?
N3 C11 1.373(10) . ?
N4 C19 1.362(10) . ?
N4 C16 1.401(10) . ?
O1 C45 1.297(10) . ?
O2 C45 1.195(11) . ?
O3 C52 1.278(10) . ?
O4 C52 1.216(11) . ?
C1 C20 1.388(12) . ?
C1 C2 1.425(12) . ?
C2 C3 1.362(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.427(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(12) . ?
C5 C6 1.405(12) . ?
C5 C21 1.516(12) . ?
C6 C7 1.431(12) . ?
C7 C8 1.336(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.476(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(12) . ?
C10 C11 1.417(11) . ?
C10 C27 1.457(12) . ?
C11 C12 1.420(11) . ?
C12 C13 1.351(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.430(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(11) . ?
C15 C16 1.393(12) . ?
C15 C33 1.496(12) . ?
C16 C17 1.424(12) . ?
C17 C18 1.354(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(12) . ?
C20 C39 1.508(12) . ?
C21 C26 1.367(14) . ?
C21 C22 1.378(12) . ?
C22 C23 1.359(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.341(16) . ?
C25 C26 1.380(15) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.364(13) . ?
C27 C28 1.397(13) . ?
C28 C29 1.392(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.344(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(14) . ?
C31 C32 1.406(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.353(13) . ?
C33 C38 1.353(14) . ?
C34 C35 1.366(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(17) . ?
C37 C38 1.355(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.349(14) . ?
C39 C44 1.393(13) . ?
C40 C41 1.404(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.357(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.359(14) . ?
C43 C44 1.378(14) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.521(13) . ?
C46 C47 1.369(13) . ?
C46 C51 1.377(12) . ?
C47 C48 1.376(13) . ?
C48 C49 1.383(14) . ?
C49 C50 1.337(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.392(12) . ?
C52 C53 1.503(13) . ?
C53 C58 1.368(13) . ?
C53 C54 1.392(14) . ?
C54 C55 1.386(15) . ?
C55 C56 1.304(17) . ?
C56 C57 1.384(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.360(15) . ?
C59 C60 1.517(9) . ?
C59 C64 1.528(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.513(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.507(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.510(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.513(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C70 1.515(7) . ?
C65 C66 1.515(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.521(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.519(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.517(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.518(7) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C65A C70A 1.521(9) . ?
C65A C66A 1.521(10) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C67A C68A 1.520(9) . ?
C67A C66A 1.521(9) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C68A C69A 1.522(10) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A C70A 1.523(9) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?

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
N4 Sn1 N1 89.2(2) . . ?
N4 Sn1 O1 89.2(2) . . ?
N1 Sn1 O1 94.3(2) . . ?
N4 Sn1 N2 179.3(3) . . ?
N1 Sn1 N2 90.3(2) . . ?
O1 Sn1 N2 90.3(2) . . ?
N4 Sn1 N3 90.5(2) . . ?
N1 Sn1 N3 178.9(3) . . ?
O1 Sn1 N3 84.7(2) . . ?
N2 Sn1 N3 90.0(2) . . ?
N4 Sn1 O3 90.8(2) . . ?
N1 Sn1 O3 86.1(2) . . ?
O1 Sn1 O3 179.6(3) . . ?
N2 Sn1 O3 89.6(2) . . ?
N3 Sn1 O3 94.9(2) . . ?
C1 N1 C4 109.1(6) . . ?
C1 N1 Sn1 126.4(5) . . ?
C4 N1 Sn1 124.6(5) . . ?
C6 N2 C9 109.2(6) . . ?
C6 N2 Sn1 125.3(5) . . ?
C9 N2 Sn1 124.7(5) . . ?
C14 N3 C11 109.4(6) . . ?
C14 N3 Sn1 125.1(5) . . ?
C11 N3 Sn1 125.4(5) . . ?
C19 N4 C16 107.9(6) . . ?
C19 N4 Sn1 126.7(5) . . ?
C16 N4 Sn1 124.9(5) . . ?
C45 O1 Sn1 129.2(6) . . ?
C52 O3 Sn1 127.9(6) . . ?
N1 C1 C20 125.5(7) . . ?
N1 C1 C2 108.4(7) . . ?
C20 C1 C2 126.1(8) . . ?
C3 C2 C1 106.7(8) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 109.6(8) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
N1 C4 C5 126.5(7) . . ?
N1 C4 C3 106.2(8) . . ?
C5 C4 C3 127.3(8) . . ?
C4 C5 C6 126.3(7) . . ?
C4 C5 C21 116.1(7) . . ?
C6 C5 C21 117.5(7) . . ?
N2 C6 C5 126.6(8) . . ?
N2 C6 C7 108.6(7) . . ?
C5 C6 C7 124.9(8) . . ?
C8 C7 C6 108.5(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 106.8(8) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 128.6(7) . . ?
N2 C9 C8 106.9(7) . . ?
C10 C9 C8 124.4(8) . . ?
C9 C10 C11 123.5(7) . . ?
C9 C10 C27 118.8(7) . . ?
C11 C10 C27 117.8(7) . . ?
N3 C11 C10 127.5(7) . . ?
N3 C11 C12 107.6(7) . . ?
C10 C11 C12 124.9(7) . . ?
C13 C12 C11 107.6(8) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 108.5(8) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
N3 C14 C15 126.2(7) . . ?
N3 C14 C13 106.8(7) . . ?
C15 C14 C13 127.0(7) . . ?
C16 C15 C14 127.7(7) . . ?
C16 C15 C33 116.0(7) . . ?
C14 C15 C33 116.2(8) . . ?
C15 C16 N4 125.4(7) . . ?
C15 C16 C17 127.7(8) . . ?
N4 C16 C17 106.9(7) . . ?
C18 C17 C16 108.9(8) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
C17 C18 C19 107.1(8) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.2(7) . . ?
N4 C19 C18 109.2(7) . . ?
C20 C19 C18 125.6(8) . . ?
C1 C20 C19 126.8(8) . . ?
C1 C20 C39 115.7(7) . . ?
C19 C20 C39 117.4(7) . . ?
C26 C21 C22 118.2(9) . . ?
C26 C21 C5 120.6(8) . . ?
C22 C21 C5 121.3(8) . . ?
C23 C22 C21 121.4(10) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.7(10) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.1(10) . . ?
C25 C24 I3 120.4(9) . . ?
C23 C24 I3 120.5(9) . . ?
C24 C25 C26 121.2(10) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.4(10) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 117.2(9) . . ?
C32 C27 C10 122.9(8) . . ?
C28 C27 C10 119.9(8) . . ?
C29 C28 C27 120.9(9) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 121.5(9) . . ?
C29 C30 I4 120.3(7) . . ?
C31 C30 I4 118.3(8) . . ?
C30 C31 C32 118.3(9) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C27 C32 C31 122.2(9) . . ?
C27 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C38 117.4(9) . . ?
C34 C33 C15 121.6(8) . . ?
C38 C33 C15 120.9(8) . . ?
C33 C34 C35 122.1(10) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 119.9(11) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 118.3(9) . . ?
C35 C36 I1 120.5(8) . . ?
C37 C36 I1 121.2(8) . . ?
C38 C37 C36 120.1(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C33 C38 C37 122.0(11) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C44 118.2(9) . . ?
C40 C39 C20 122.2(8) . . ?
C44 C39 C20 119.5(8) . . ?
C39 C40 C41 121.9(9) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 118.2(9) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C41 C42 C43 121.4(9) . . ?
C41 C42 I2 119.2(7) . . ?
C43 C42 I2 119.4(7) . . ?
C42 C43 C44 119.8(10) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.4(9) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
O2 C45 O1 127.6(9) . . ?
O2 C45 C46 120.0(8) . . ?
O1 C45 C46 112.2(8) . . ?
C47 C46 C51 117.3(8) . . ?
C47 C46 C45 121.9(8) . . ?
C51 C46 C45 120.7(8) . . ?
F1 C47 C46 119.3(8) . . ?
F1 C47 C48 119.0(9) . . ?
C46 C47 C48 121.7(8) . . ?
F2 C48 C47 119.4(9) . . ?
F2 C48 C49 120.0(9) . . ?
C47 C48 C49 120.5(9) . . ?
C50 C49 C48 118.1(9) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
F3 C50 C49 119.4(8) . . ?
F3 C50 C51 118.6(9) . . ?
C49 C50 C51 121.9(8) . . ?
F4 C51 C46 120.7(8) . . ?
F4 C51 C50 118.9(7) . . ?
C46 C51 C50 120.4(8) . . ?
O4 C52 O3 126.8(9) . . ?
O4 C52 C53 118.8(8) . . ?
O3 C52 C53 114.4(8) . . ?
C58 C53 C54 116.2(9) . . ?
C58 C53 C52 122.2(9) . . ?
C54 C53 C52 121.5(8) . . ?
F5 C54 C55 120.9(10) . . ?
F5 C54 C53 119.4(9) . . ?
C55 C54 C53 119.6(9) . . ?
C56 C55 F6 119.3(11) . . ?
C56 C55 C54 123.5(12) . . ?
F6 C55 C54 117.2(11) . . ?
C55 C56 C57 117.5(11) . . ?
C55 C56 H56 121.2 . . ?
C57 C56 H56 121.2 . . ?
C58 C57 F7 118.0(12) . . ?
C58 C57 C56 120.7(10) . . ?
F7 C57 C56 121.1(11) . . ?
F8 C58 C57 119.0(9) . . ?
F8 C58 C53 118.7(8) . . ?
C57 C58 C53 122.2(10) . . ?
C60 C59 C64 111.3(9) . . ?
C60 C59 H59A 109.4 . . ?
C64 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C64 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 C59 112.6(9) . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C60 112.2(9) . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C63 113.5(9) . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 113.2(9) . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
C64 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C59 111.3(9) . . ?
C63 C64 H64A 109.4 . . ?
C59 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C59 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C70 C65 C66 112.7(7) . . ?
C70 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C70 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 C67 112.1(7) . . ?
C65 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C66 111.9(7) . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C69 C68 C67 112.1(7) . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 C70 112.4(7) . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C65 C70 C69 112.6(7) . . ?
C65 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C65 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C70A C65A C66A 111.8(10) . . ?
C70A C65A H65C 109.3 . . ?
C66A C65A H65C 109.3 . . ?
C70A C65A H65D 109.3 . . ?
C66A C65A H65D 109.3 . . ?
H65C C65A H65D 107.9 . . ?
C68A C67A C66A 111.9(10) . . ?
C68A C67A H67C 109.2 . . ?
C66A C67A H67C 109.2 . . ?
C68A C67A H67D 109.2 . . ?
C66A C67A H67D 109.2 . . ?
H67C C67A H67D 107.9 . . ?
C67A C68A C69A 111.8(10) . . ?
C67A C68A H68C 109.2 . . ?
C69A C68A H68C 109.2 . . ?
C67A C68A H68D 109.2 . . ?
C69A C68A H68D 109.2 . . ?
H68C C68A H68D 107.9 . . ?
C68A C69A C70A 111.6(10) . . ?
C68A C69A H69C 109.3 . . ?
C70A C69A H69C 109.3 . . ?
C68A C69A H69D 109.3 . . ?
C70A C69A H69D 109.3 . . ?
H69C C69A H69D 108.0 . . ?
C65A C70A C69A 111.6(10) . . ?
C65A C70A H70C 109.3 . . ?
C69A C70A H70C 109.3 . . ?
C65A C70A H70D 109.3 . . ?
C69A C70A H70D 109.3 . . ?
H70C C70A H70D 108.0 . . ?
C67A C66A C65A 111.8(10) . . ?
C67A C66A H66C 109.3 . . ?
C65A C66A H66C 109.3 . . ?
C67A C66A H66D 109.3 . . ?
C65A C66A H66D 109.3 . . ?
H66C C66A H66D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 179.3(8) . . . . ?
Sn1 N1 C1 C20 0.5(11) . . . . ?
C4 N1 C1 C2 -0.7(8) . . . . ?
Sn1 N1 C1 C2 -179.5(5) . . . . ?
N1 C1 C2 C3 1.7(10) . . . . ?
C20 C1 C2 C3 -178.2(8) . . . . ?
C1 C2 C3 C4 -2.1(10) . . . . ?
C1 N1 C4 C5 -180.0(8) . . . . ?
Sn1 N1 C4 C5 -1.1(11) . . . . ?
C1 N1 C4 C3 -0.6(8) . . . . ?
Sn1 N1 C4 C3 178.2(5) . . . . ?
C2 C3 C4 N1 1.8(10) . . . . ?
C2 C3 C4 C5 -178.9(8) . . . . ?
N1 C4 C5 C6 0.3(14) . . . . ?
C3 C4 C5 C6 -178.9(8) . . . . ?
N1 C4 C5 C21 -175.5(7) . . . . ?
C3 C4 C5 C21 5.3(13) . . . . ?
C9 N2 C6 C5 -178.6(8) . . . . ?
Sn1 N2 C6 C5 -8.1(11) . . . . ?
C9 N2 C6 C7 1.5(9) . . . . ?
Sn1 N2 C6 C7 172.0(5) . . . . ?
C4 C5 C6 N2 4.8(14) . . . . ?
C21 C5 C6 N2 -179.4(7) . . . . ?
C4 C5 C6 C7 -175.3(8) . . . . ?
C21 C5 C6 C7 0.4(12) . . . . ?
N2 C6 C7 C8 -2.2(10) . . . . ?
C5 C6 C7 C8 177.9(8) . . . . ?
C6 C7 C8 C9 1.9(10) . . . . ?
C6 N2 C9 C10 176.1(8) . . . . ?
Sn1 N2 C9 C10 5.5(11) . . . . ?
C6 N2 C9 C8 -0.3(9) . . . . ?
Sn1 N2 C9 C8 -170.9(5) . . . . ?
C7 C8 C9 N2 -1.0(9) . . . . ?
C7 C8 C9 C10 -177.6(8) . . . . ?
N2 C9 C10 C11 -1.0(13) . . . . ?
C8 C9 C10 C11 174.8(7) . . . . ?
N2 C9 C10 C27 179.3(8) . . . . ?
C8 C9 C10 C27 -4.8(12) . . . . ?
C14 N3 C11 C10 -178.7(7) . . . . ?
Sn1 N3 C11 C10 3.5(11) . . . . ?
C14 N3 C11 C12 0.7(8) . . . . ?
Sn1 N3 C11 C12 -177.2(5) . . . . ?
C9 C10 C11 N3 -3.9(12) . . . . ?
C27 C10 C11 N3 175.7(7) . . . . ?
C9 C10 C11 C12 176.8(8) . . . . ?
C27 C10 C11 C12 -3.5(11) . . . . ?
N3 C11 C12 C13 -0.7(9) . . . . ?
C10 C11 C12 C13 178.7(7) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C11 N3 C14 C15 179.8(7) . . . . ?
Sn1 N3 C14 C15 -2.3(11) . . . . ?
C11 N3 C14 C13 -0.4(9) . . . . ?
Sn1 N3 C14 C13 177.5(5) . . . . ?
C12 C13 C14 N3 0.0(9) . . . . ?
C12 C13 C14 C15 179.8(8) . . . . ?
N3 C14 C15 C16 1.5(14) . . . . ?
C13 C14 C15 C16 -178.2(8) . . . . ?
N3 C14 C15 C33 178.6(7) . . . . ?
C13 C14 C15 C33 -1.1(12) . . . . ?
C14 C15 C16 N4 -3.3(14) . . . . ?
C33 C15 C16 N4 179.6(7) . . . . ?
C14 C15 C16 C17 176.6(9) . . . . ?
C33 C15 C16 C17 -0.6(13) . . . . ?
C19 N4 C16 C15 178.0(8) . . . . ?
Sn1 N4 C16 C15 5.5(11) . . . . ?
C19 N4 C16 C17 -1.9(9) . . . . ?
Sn1 N4 C16 C17 -174.3(5) . . . . ?
C15 C16 C17 C18 -178.4(9) . . . . ?
N4 C16 C17 C18 1.4(10) . . . . ?
C16 C17 C18 C19 -0.4(11) . . . . ?
C16 N4 C19 C20 -177.3(7) . . . . ?
Sn1 N4 C19 C20 -5.0(11) . . . . ?
C16 N4 C19 C18 1.7(9) . . . . ?
Sn1 N4 C19 C18 174.0(5) . . . . ?
C17 C18 C19 N4 -0.8(10) . . . . ?
C17 C18 C19 C20 178.2(8) . . . . ?
N1 C1 C20 C19 1.8(13) . . . . ?
C2 C1 C20 C19 -178.3(8) . . . . ?
N1 C1 C20 C39 -179.4(7) . . . . ?
C2 C1 C20 C39 0.6(12) . . . . ?
N4 C19 C20 C1 0.7(13) . . . . ?
C18 C19 C20 C1 -178.2(8) . . . . ?
N4 C19 C20 C39 -178.2(7) . . . . ?
C18 C19 C20 C39 3.0(12) . . . . ?
C4 C5 C21 C26 -106.8(11) . . . . ?
C6 C5 C21 C26 77.0(11) . . . . ?
C4 C5 C21 C22 72.4(11) . . . . ?
C6 C5 C21 C22 -103.8(10) . . . . ?
C26 C21 C22 C23 -0.8(15) . . . . ?
C5 C21 C22 C23 -180.0(10) . . . . ?
C21 C22 C23 C24 -0.1(17) . . . . ?
C22 C23 C24 C25 -0.8(18) . . . . ?
C22 C23 C24 I3 -178.6(8) . . . . ?
C23 C24 C25 C26 2.5(19) . . . . ?
I3 C24 C25 C26 -179.7(9) . . . . ?
C22 C21 C26 C25 2.5(16) . . . . ?
C5 C21 C26 C25 -178.3(10) . . . . ?
C24 C25 C26 C21 -3.4(19) . . . . ?
C9 C10 C27 C32 -66.1(11) . . . . ?
C11 C10 C27 C32 114.2(9) . . . . ?
C9 C10 C27 C28 115.4(9) . . . . ?
C11 C10 C27 C28 -64.2(10) . . . . ?
C32 C27 C28 C29 -0.6(13) . . . . ?
C10 C27 C28 C29 178.0(8) . . . . ?
C27 C28 C29 C30 0.4(14) . . . . ?
C28 C29 C30 C31 1.1(14) . . . . ?
C28 C29 C30 I4 -178.9(7) . . . . ?
C29 C30 C31 C32 -2.2(15) . . . . ?
I4 C30 C31 C32 177.8(7) . . . . ?
C28 C27 C32 C31 -0.6(13) . . . . ?
C10 C27 C32 C31 -179.1(9) . . . . ?
C30 C31 C32 C27 2.0(14) . . . . ?
C16 C15 C33 C34 -94.3(11) . . . . ?
C14 C15 C33 C34 88.2(12) . . . . ?
C16 C15 C33 C38 82.9(13) . . . . ?
C14 C15 C33 C38 -94.6(12) . . . . ?
C38 C33 C34 C35 3.5(19) . . . . ?
C15 C33 C34 C35 -179.2(11) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C35 C36 I1 -176.1(10) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
I1 C36 C37 C38 176.1(12) . . . . ?
C34 C33 C38 C37 -4(2) . . . . ?
C15 C33 C38 C37 179.1(13) . . . . ?
C36 C37 C38 C33 3(2) . . . . ?
C1 C20 C39 C40 -97.6(11) . . . . ?
C19 C20 C39 C40 81.4(11) . . . . ?
C1 C20 C39 C44 80.0(10) . . . . ?
C19 C20 C39 C44 -101.0(10) . . . . ?
C44 C39 C40 C41 1.2(17) . . . . ?
C20 C39 C40 C41 178.8(11) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 -0.6(18) . . . . ?
C40 C41 C42 I2 -177.7(9) . . . . ?
C41 C42 C43 C44 -0.6(18) . . . . ?
I2 C42 C43 C44 176.5(9) . . . . ?
C42 C43 C44 C39 2.1(18) . . . . ?
C40 C39 C44 C43 -2.4(16) . . . . ?
C20 C39 C44 C43 180.0(10) . . . . ?
Sn1 O1 C45 O2 18.4(15) . . . . ?
Sn1 O1 C45 C46 -157.0(6) . . . . ?
O2 C45 C46 C47 -113.4(11) . . . . ?
O1 C45 C46 C47 62.5(11) . . . . ?
O2 C45 C46 C51 63.6(13) . . . . ?
O1 C45 C46 C51 -120.6(8) . . . . ?
C51 C46 C47 F1 179.6(8) . . . . ?
C45 C46 C47 F1 -3.3(13) . . . . ?
C51 C46 C47 C48 -1.2(13) . . . . ?
C45 C46 C47 C48 175.9(9) . . . . ?
F1 C47 C48 F2 0.4(14) . . . . ?
C46 C47 C48 F2 -178.8(8) . . . . ?
F1 C47 C48 C49 -177.1(9) . . . . ?
C46 C47 C48 C49 3.7(15) . . . . ?
F2 C48 C49 C50 179.5(9) . . . . ?
C47 C48 C49 C50 -3.0(15) . . . . ?
C48 C49 C50 F3 180.0(9) . . . . ?
C48 C49 C50 C51 -0.1(16) . . . . ?
C47 C46 C51 F4 177.5(8) . . . . ?
C45 C46 C51 F4 0.4(12) . . . . ?
C47 C46 C51 C50 -1.8(12) . . . . ?
C45 C46 C51 C50 -178.9(8) . . . . ?
F3 C50 C51 F4 3.1(13) . . . . ?
C49 C50 C51 F4 -176.8(9) . . . . ?
F3 C50 C51 C46 -177.5(8) . . . . ?
C49 C50 C51 C46 2.5(14) . . . . ?
Sn1 O3 C52 O4 -18.8(15) . . . . ?
Sn1 O3 C52 C53 160.2(6) . . . . ?
O4 C52 C53 C58 -61.7(13) . . . . ?
O3 C52 C53 C58 119.2(10) . . . . ?
O4 C52 C53 C54 114.9(11) . . . . ?
O3 C52 C53 C54 -64.2(12) . . . . ?
C58 C53 C54 F5 178.0(8) . . . . ?
C52 C53 C54 F5 1.2(13) . . . . ?
C58 C53 C54 C55 2.1(14) . . . . ?
C52 C53 C54 C55 -174.8(9) . . . . ?
F5 C54 C55 C56 -177.4(12) . . . . ?
C53 C54 C55 C56 -1.5(18) . . . . ?
F5 C54 C55 F6 2.2(16) . . . . ?
C53 C54 C55 F6 178.1(9) . . . . ?
F6 C55 C56 C57 178.6(11) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C55 C56 C57 C58 4.6(19) . . . . ?
C55 C56 C57 F7 -180.0(11) . . . . ?
F7 C57 C58 F8 2.5(15) . . . . ?
C56 C57 C58 F8 178.1(10) . . . . ?
F7 C57 C58 C53 -179.7(9) . . . . ?
C56 C57 C58 C53 -4.1(17) . . . . ?
C54 C53 C58 F8 178.5(8) . . . . ?
C52 C53 C58 F8 -4.7(13) . . . . ?
C54 C53 C58 C57 0.7(14) . . . . ?
C52 C53 C58 C57 177.5(9) . . . . ?
C64 C59 C60 C61 55(2) . . . . ?
C59 C60 C61 C62 -52(2) . . . . ?
C60 C61 C62 C63 49(2) . . . . ?
C61 C62 C63 C64 -50(2) . . . . ?
C62 C63 C64 C59 52(2) . . . . ?
C60 C59 C64 C63 -54(2) . . . . ?
C70 C65 C66 C67 -52.1(17) . . . . ?
C65 C66 C67 C68 53.1(16) . . . . ?
C66 C67 C68 C69 -53.4(16) . . . . ?
C67 C68 C69 C70 52.5(16) . . . . ?
C66 C65 C70 C69 51.3(17) . . . . ?
C68 C69 C70 C65 -51.4(17) . . . . ?
C66A C67A C68A C69A -54(2) . . . . ?
C67A C68A C69A C70A 54(2) . . . . ?
C66A C65A C70A C69A 54(2) . . . . ?
C68A C69A C70A C65A -54(2) . . . . ?
C68A C67A C66A C65A 53(2) . . . . ?
C70A C65A C66A C67A -54(2) . . . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2215491'
loop_
_audit_author_name
_audit_author_address
'Ranjan Patra'
;Amity Institute of Click Chemistry Research and Studies
India
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
2,3,4,5-tetrafluorobenzoate-tin-tetraiodoporphrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H26 F8 I4 N4 O4 Sn'
_chemical_formula_weight         1621.12

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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_vrf_PLAT973_shelx               
;PROBLEM: Check Calcd Positive Resid. Density on      Sn61       2.88 eA-3  
RESPONSE: This Alert is due to presence of residual density in the presence of 
heavy metal atom (Sn). 
;
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.66590(10)
_cell_length_b                   24.8734(4)
_cell_length_c                   30.8319(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.5360(10)
_cell_angle_gamma                90
_cell_volume                     8171.61(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31689
_cell_measurement_theta_min      3.2480
_cell_measurement_theta_max      27.2780

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             4608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69943
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.158
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14364
_reflns_number_gt                10776
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELX
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1367P)²+9.6438P] 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         14364
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2147
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.30955(4) 0.51087(2) 0.82569(2) 0.04676(16) Uani 1 1 d . . . . .
N1 N 0.1507(5) 0.5078(2) 0.78396(19) 0.0522(14) Uani 1 1 d . . . . .
N2 N 0.2465(5) 0.5823(2) 0.85277(19) 0.0516(14) Uani 1 1 d . . . . .
N3 N 0.4691(5) 0.5143(2) 0.86674(19) 0.0514(14) Uani 1 1 d . . . . .
N4 N 0.3720(5) 0.4385(2) 0.8000(2) 0.0541(15) Uani 1 1 d . . . . .
O1 O 0.2006(5) 0.4724(2) 0.87090(18) 0.0672(14) Uani 1 1 d . . . . .
O2 O 0.3376(8) 0.4191(4) 0.9019(3) 0.142(4) Uani 1 1 d . . . . .
O3 O 0.4169(5) 0.5496(2) 0.78062(17) 0.0634(14) Uani 1 1 d . . . . .
O4 O 0.2896(6) 0.6106(3) 0.7517(2) 0.096(2) Uani 1 1 d . . . . .
F1 F 0.0000(8) 0.4994(4) 0.9151(3) 0.175(4) Uani 1 1 d . . . . .
F2 F -0.1513(10) 0.4720(7) 0.9760(3) 0.247(7) Uani 1 1 d . U . . .
F3 F -0.1066(12) 0.3874(9) 1.0249(4) 0.324(9) Uani 1 1 d . U . . .
F4 F 0.1047(17) 0.3287(7) 1.0156(5) 0.332(10) Uani 1 1 d . U . . .
F5 F 0.5676(8) 0.5134(3) 0.7174(3) 0.147(3) Uani 1 1 d . . . . .
F6 F 0.7439(8) 0.5463(5) 0.6651(3) 0.175(4) Uani 1 1 d . . . . .
F7 F 0.7656(7) 0.6498(5) 0.6439(3) 0.185(5) Uani 1 1 d . . . . .
F8 F 0.6140(9) 0.7243(3) 0.6780(3) 0.170(4) Uani 1 1 d . . . . .
I1 I -0.44724(6) 0.73194(3) 0.81874(2) 0.0931(3) Uani 1 1 d . . . . .
I2 I 0.58604(7) 0.73174(3) 1.07643(2) 0.0930(3) Uani 1 1 d . . . . .
I3 I 1.09173(7) 0.30424(4) 0.84926(3) 0.1192(3) Uani 1 1 d . . . . .
I4 I 0.04309(7) 0.27564(3) 0.58370(2) 0.0883(3) Uani 1 1 d . . . . .
C1 C 0.1216(7) 0.4695(3) 0.7535(2) 0.0562(18) Uani 1 1 d . . . . .
C2 C 0.0018(7) 0.4799(4) 0.7346(3) 0.070(2) Uani 1 1 d . . . . .
H2 H -0.040227 0.459320 0.713432 0.084 Uiso 1 1 calc R U . . .
C3 C -0.0417(7) 0.5256(4) 0.7529(3) 0.064(2) Uani 1 1 d . . . . .
H3 H -0.117616 0.542575 0.745872 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0517(7) 0.5428(3) 0.7852(3) 0.0580(19) Uani 1 1 d . . . . .
C5 C 0.0431(7) 0.5881(3) 0.8121(2) 0.0523(17) Uani 1 1 d . . . . .
C6 C 0.1325(7) 0.6057(3) 0.8424(2) 0.0514(17) Uani 1 1 d . . . . .
C7 C 0.1190(7) 0.6504(3) 0.8716(2) 0.0589(19) Uani 1 1 d . . . . .
H7 H 0.051218 0.673921 0.871666 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2209(7) 0.6523(3) 0.8984(2) 0.0565(18) Uani 1 1 d . . . . .
H8 H 0.236040 0.677332 0.920433 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3030(7) 0.6089(3) 0.8875(2) 0.0510(17) Uani 1 1 d . . . . .
C10 C 0.4141(7) 0.5949(3) 0.9090(2) 0.0544(18) Uani 1 1 d . . . . .
C11 C 0.4939(7) 0.5514(3) 0.8999(2) 0.0557(18) Uani 1 1 d . . . . .
C12 C 0.6095(8) 0.5381(4) 0.9208(3) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.648099 0.556294 0.944092 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6560(7) 0.4929(4) 0.9003(3) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.731314 0.475535 0.907380 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5688(6) 0.4784(3) 0.8671(2) 0.0514(17) Uani 1 1 d . . . . .
C15 C 0.5757(6) 0.4330(3) 0.8401(2) 0.0562(19) Uani 1 1 d . . . . .
C16 C 0.4842(7) 0.4158(3) 0.8094(2) 0.0552(18) Uani 1 1 d . . . . .
C17 C 0.4972(8) 0.3690(4) 0.7812(3) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.565248 0.345642 0.780762 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3933(8) 0.3665(4) 0.7564(3) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.374582 0.339810 0.736025 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3126(7) 0.4117(3) 0.7656(3) 0.0591(19) Uani 1 1 d . . . . .
C20 C 0.1995(7) 0.4244(3) 0.7439(3) 0.0585(19) Uani 1 1 d . . . . .
C21 C -0.0792(7) 0.6195(3) 0.8105(3) 0.0588(19) Uani 1 1 d . . . . .
C22 C -0.1649(8) 0.6102(4) 0.8410(3) 0.091(3) Uani 1 1 d . . . . .
H22 H -0.150823 0.583007 0.861376 0.109 Uiso 1 1 calc R U . . .
C23 C -0.2717(10) 0.6405(5) 0.8420(4) 0.105(4) Uani 1 1 d . . . . .
H23 H -0.331803 0.632963 0.862037 0.126 Uiso 1 1 calc R U . . .
C24 C -0.2899(7) 0.6826(4) 0.8129(3) 0.068(2) Uani 1 1 d . . . . .
C25 C -0.2075(7) 0.6910(4) 0.7818(3) 0.070(2) Uani 1 1 d . . . . .
H25 H -0.220967 0.718127 0.761388 0.085 Uiso 1 1 calc R U . . .
C26 C -0.1012(7) 0.6581(4) 0.7806(3) 0.069(2) Uani 1 1 d . . . . .
H26 H -0.044902 0.663002 0.758812 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4551(7) 0.6275(3) 0.9484(2) 0.0569(18) Uani 1 1 d . . . . .
C28 C 0.4461(9) 0.6071(4) 0.9903(3) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.413947 0.572726 0.993848 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4824(9) 0.6357(4) 1.0260(3) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.477003 0.620707 1.053523 0.092 Uiso 1 1 calc R U . . .
C30 C 0.5276(8) 0.6870(3) 1.0213(3) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.5396(9) 0.7088(4) 0.9812(3) 0.079(3) Uani 1 1 d . . . . .
H31 H 0.574142 0.742881 0.978256 0.095 Uiso 1 1 calc R U . . .
C32 C 0.4994(9) 0.6794(4) 0.9443(3) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.502560 0.694854 0.916922 0.093 Uiso 1 1 calc R U . . .
C33 C 0.6979(7) 0.4033(3) 0.8435(3) 0.0592(19) Uani 1 1 d . . . . .
C34 C 0.7066(8) 0.3532(4) 0.8628(3) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.635515 0.337228 0.873591 0.088 Uiso 1 1 calc R U . . .
C35 C 0.8214(9) 0.3264(4) 0.8660(3) 0.080(3) Uani 1 1 d . . . . .
H35 H 0.827535 0.293774 0.880689 0.096 Uiso 1 1 calc R U . . .
C36 C 0.9223(8) 0.3469(4) 0.8484(3) 0.072(2) Uani 1 1 d . . . . .
C37 C 0.9170(8) 0.3962(4) 0.8289(4) 0.092(3) Uani 1 1 d . . . . .
H37 H 0.988161 0.410348 0.816782 0.110 Uiso 1 1 calc R U . . .
C38 C 0.8062(8) 0.4251(4) 0.8271(3) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.804090 0.459242 0.814842 0.097 Uiso 1 1 calc R U . . .
C39 C 0.1579(7) 0.3900(3) 0.7073(3) 0.0596(19) Uani 1 1 d . . . . .
C40 C 0.1640(11) 0.4101(4) 0.6647(3) 0.088(3) Uani 1 1 d . . . . .
H40 H 0.189651 0.445282 0.660148 0.105 Uiso 1 1 calc R U . . .
C41 C 0.1316(11) 0.3774(4) 0.6293(3) 0.093(3) Uani 1 1 d . . . . .
H41 H 0.139558 0.389831 0.601165 0.111 Uiso 1 1 calc R U . . .
C42 C 0.0880(7) 0.3267(3) 0.6366(3) 0.062(2) Uani 1 1 d . . . . .
C43 C 0.0774(8) 0.3072(4) 0.6776(3) 0.071(2) Uani 1 1 d . . . . .
H43 H 0.047770 0.272610 0.682145 0.085 Uiso 1 1 calc R U . . .
C44 C 0.1116(8) 0.3399(4) 0.7121(3) 0.075(3) Uani 1 1 d . . . . .
H44 H 0.102331 0.326945 0.740071 0.090 Uiso 1 1 calc R U . . .
C45 C 0.2352(8) 0.4423(4) 0.8999(4) 0.081(3) Uani 1 1 d . . . . .
C46 C 0.1393(9) 0.4290(5) 0.9340(3) 0.082(3) Uani 1 1 d . . . . .
C47 C 0.0327(13) 0.4565(7) 0.9398(4) 0.131(5) Uani 1 1 d . . . . .
C48 C -0.0477(12) 0.4392(11) 0.9696(5) 0.189(10) Uani 1 1 d . . . . .
C49 C -0.0258(19) 0.3959(14) 0.9953(6) 0.208(13) Uani 1 1 d . . . . .
C50 C 0.079(3) 0.3694(9) 0.9914(6) 0.191(9) Uani 1 1 d . . . . .
C51 C 0.1666(14) 0.3874(7) 0.9611(5) 0.167(7) Uani 1 1 d . . . . .
H51 H 0.243908 0.370316 0.959912 0.200 Uiso 1 1 calc R U . . .
C52 C 0.3872(8) 0.5864(4) 0.7541(3) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.4919(8) 0.6011(4) 0.7245(3) 0.070(2) Uani 1 1 d . . . . .
C54 C 0.5750(11) 0.5665(5) 0.7091(4) 0.094(3) Uani 1 1 d . . . . .
C55 C 0.6675(11) 0.5822(7) 0.6813(4) 0.108(4) Uani 1 1 d . . . . .
C56 C 0.6781(12) 0.6345(7) 0.6701(3) 0.112(5) Uani 1 1 d . . . . .
C57 C 0.5963(12) 0.6712(6) 0.6882(4) 0.103(4) Uani 1 1 d . . . . .
C58 C 0.5039(10) 0.6561(4) 0.7136(3) 0.083(3) Uani 1 1 d . . . . .
H58 H 0.448426 0.681455 0.723905 0.099 Uiso 1 1 calc R U . . .
Sn61 Sn 0.500000 0.500000 0.500000 0.04173(18) Uani 1 2 d S . P . .
N61 N 0.3371(5) 0.5039(2) 0.45971(18) 0.0468(13) Uani 1 1 d . . . . .
N62 N 0.4419(5) 0.4267(2) 0.52474(17) 0.0449(13) Uani 1 1 d . . . . .
O61 O 0.3967(5) 0.5376(2) 0.54676(17) 0.0568(12) Uani 1 1 d . . . . .
O62 O 0.5238(9) 0.5983(4) 0.5764(3) 0.128(3) Uani 1 1 d . . . . .
F61 F 0.2077(8) 0.5103(4) 0.5955(3) 0.147(3) Uani 1 1 d . . . . .
F62 F 0.0406(8) 0.5463(6) 0.6495(3) 0.197(5) Uani 1 1 d . . . . .
F63 F 0.0541(10) 0.6424(7) 0.6835(3) 0.254(8) Uani 1 1 d . . . . .
F64 F 0.2532(16) 0.7083(4) 0.6632(4) 0.261(8) Uani 1 1 d . . . . .
I61 I -0.25051(7) 0.27382(4) 0.47894(2) 0.1126(3) Uani 1 1 d . . . . .
I62 I 0.79002(6) 0.26788(3) 0.74175(2) 0.0813(2) Uani 1 1 d . . . . .
C61 C 0.3072(6) 0.5438(3) 0.4304(2) 0.0485(16) Uani 1 1 d . . . . .
C62 C 0.1851(7) 0.5324(4) 0.4119(3) 0.063(2) Uani 1 1 d . . . . .
H62 H 0.140869 0.553085 0.391225 0.075 Uiso 1 1 calc R U . . .
C63 C 0.1455(7) 0.4863(3) 0.4297(3) 0.061(2) Uani 1 1 d . . . . .
H63 H 0.069250 0.469360 0.423293 0.074 Uiso 1 1 calc R U . . .
C64 C 0.2408(6) 0.4681(3) 0.4601(2) 0.0491(16) Uani 1 1 d . . . . .
C65 C 0.2353(7) 0.4209(3) 0.4850(2) 0.0491(16) Uani 1 1 d . . . . .
C66 C 0.3317(6) 0.4022(3) 0.5140(2) 0.0484(16) Uani 1 1 d . . . . .
C67 C 0.3219(8) 0.3547(3) 0.5412(3) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.255906 0.330255 0.540743 0.076 Uiso 1 1 calc R U . . .
C68 C 0.4263(7) 0.3530(3) 0.5670(3) 0.060(2) Uani 1 1 d . . . . .
H68 H 0.445765 0.326360 0.587353 0.073 Uiso 1 1 calc R U . . .
C69 C 0.5030(7) 0.3986(3) 0.5583(2) 0.0518(17) Uani 1 1 d . . . . .
C70 C 0.6187(7) 0.4117(3) 0.5793(2) 0.0498(17) Uani 1 1 d . . . . .
C71 C 0.1195(6) 0.3871(3) 0.4802(2) 0.0510(17) Uani 1 1 d . . . . .
C72 C 0.0099(7) 0.4056(4) 0.4975(3) 0.064(2) Uani 1 1 d . . . . .
H72 H 0.007868 0.439411 0.510365 0.077 Uiso 1 1 calc R U . . .
C73 C -0.0986(8) 0.3732(5) 0.4955(3) 0.081(3) Uani 1 1 d . . . . .
H73 H -0.172509 0.385176 0.507183 0.097 Uiso 1 1 calc R U . . .
C74 C -0.0936(8) 0.3240(4) 0.4763(3) 0.068(2) Uani 1 1 d . . . . .
C75 C 0.0123(9) 0.3057(4) 0.4573(3) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.013167 0.272556 0.443331 0.094 Uiso 1 1 calc R U . . .
C76 C 0.1204(8) 0.3389(4) 0.4598(3) 0.068(2) Uani 1 1 d . . . . .
H76 H 0.193252 0.327464 0.447108 0.082 Uiso 1 1 calc R U . . .
C77 C 0.6608(6) 0.3775(3) 0.6167(2) 0.0491(16) Uani 1 1 d . . . . .
C78 C 0.6713(9) 0.4000(3) 0.6584(3) 0.068(2) Uani 1 1 d . . . . .
H78 H 0.653139 0.436124 0.662442 0.082 Uiso 1 1 calc R U . . .
C79 C 0.7092(9) 0.3679(4) 0.6939(3) 0.072(2) Uani 1 1 d . . . . .
H79 H 0.715304 0.382582 0.721652 0.087 Uiso 1 1 calc R U . . .
C80 C 0.7365(7) 0.3158(3) 0.6878(3) 0.0570(19) Uani 1 1 d . . . . .
C81 C 0.7346(7) 0.2936(3) 0.6476(3) 0.062(2) Uani 1 1 d . . . . .
H81 H 0.759212 0.258059 0.643945 0.075 Uiso 1 1 calc R U . . .
C82 C 0.6954(8) 0.3246(3) 0.6118(3) 0.061(2) Uani 1 1 d . . . . .
H82 H 0.692630 0.309241 0.584275 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4223(9) 0.5732(5) 0.5724(3) 0.082(3) Uani 1 1 d . . . . .
C84 C 0.3198(11) 0.5895(5) 0.6025(3) 0.084(3) Uani 1 1 d . . . . .
C85 C 0.2168(14) 0.5611(5) 0.6126(4) 0.099(4) Uani 1 1 d . . . . .
C86 C 0.1336(10) 0.5801(8) 0.6391(4) 0.116(5) Uani 1 1 d . . . . .
C87 C 0.1447(16) 0.6272(11) 0.6567(4) 0.142(9) Uani 1 1 d . . . . .
C88 C 0.2394(19) 0.6588(6) 0.6470(5) 0.129(6) Uani 1 1 d . . . . .
C89 C 0.3306(12) 0.6415(6) 0.6189(4) 0.103(4) Uani 1 1 d . . . . .
H89 H 0.396106 0.663880 0.611522 0.123 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 O3 2.077(5) . ?
Sn1 N3 2.077(6) . ?
Sn1 N1 2.083(6) . ?
Sn1 O1 2.086(5) . ?
Sn1 N4 2.086(6) . ?
Sn1 N2 2.086(6) . ?
N1 C1 1.363(9) . ?
N1 C4 1.371(9) . ?
N2 C6 1.373(9) . ?
N2 C9 1.375(9) . ?
N3 C14 1.388(8) . ?
N3 C11 1.395(9) . ?
N4 C16 1.344(9) . ?
N4 C19 1.383(10) . ?
O1 C45 1.212(11) . ?
O2 C45 1.235(11) . ?
O3 C52 1.257(9) . ?
O4 C52 1.202(10) . ?
F1 C47 1.347(16) . ?
F2 C48 1.39(2) . ?
F3 C49 1.299(16) . ?
F4 C50 1.28(2) . ?
F5 C54 1.349(13) . ?
F6 C55 1.320(14) . ?
F7 C56 1.317(12) . ?
F8 C57 1.372(13) . ?
I1 C24 2.093(7) . ?
I2 C30 2.103(8) . ?
I3 C36 2.095(8) . ?
I4 C42 2.105(8) . ?
C1 C2 1.406(11) . ?
C1 C20 1.434(11) . ?
C2 C3 1.358(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.442(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(11) . ?
C5 C6 1.376(11) . ?
C5 C21 1.520(10) . ?
C6 C7 1.441(10) . ?
C7 C8 1.338(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(10) . ?
C10 C11 1.413(11) . ?
C10 C27 1.509(10) . ?
C11 C12 1.404(11) . ?
C12 C13 1.391(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(11) . ?
C15 C16 1.397(11) . ?
C15 C33 1.497(10) . ?
C16 C17 1.463(11) . ?
C17 C18 1.319(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.452(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(11) . ?
C20 C39 1.468(10) . ?
C21 C26 1.342(11) . ?
C21 C22 1.361(11) . ?
C22 C23 1.367(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.344(11) . ?
C25 C26 1.400(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.381(12) . ?
C27 C28 1.396(11) . ?
C28 C29 1.351(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(13) . ?
C31 C32 1.404(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.383(12) . ?
C33 C38 1.391(11) . ?
C34 C35 1.394(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.327(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(13) . ?
C37 C38 1.382(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.350(12) . ?
C39 C40 1.412(12) . ?
C40 C41 1.390(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(12) . ?
C43 C44 1.376(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.535(13) . ?
C46 C47 1.346(16) . ?
C46 C51 1.353(16) . ?
C47 C48 1.354(19) . ?
C48 C49 1.35(3) . ?
C49 C50 1.31(3) . ?
C50 C51 1.42(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.518(12) . ?
C53 C54 1.338(14) . ?
C53 C58 1.417(13) . ?
C54 C55 1.391(15) . ?
C55 C56 1.353(19) . ?
C56 C57 1.396(19) . ?
C57 C58 1.339(15) . ?
C58 H58 0.9300 . ?
Sn61 O61 2.075(5) 3_666 ?
Sn61 O61 2.076(5) . ?
Sn61 N62 2.081(5) 3_666 ?
Sn61 N62 2.081(5) . ?
Sn61 N61 2.093(6) 3_666 ?
Sn61 N61 2.093(6) . ?
N61 C64 1.360(9) . ?
N61 C61 1.369(9) . ?
N62 C66 1.352(9) . ?
N62 C69 1.387(9) . ?
O61 C83 1.210(12) . ?
O62 C83 1.250(12) . ?
F61 C85 1.370(14) . ?
F62 C86 1.349(16) . ?
F63 C87 1.353(13) . ?
F64 C88 1.334(16) . ?
I61 C74 2.093(8) . ?
I62 C80 2.104(7) . ?
C61 C70 1.400(10) 3_666 ?
C61 C62 1.427(11) . ?
C62 C63 1.347(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.426(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.406(10) . ?
C65 C66 1.411(10) . ?
C65 C71 1.496(10) . ?
C66 C67 1.454(10) . ?
C67 C68 1.340(11) . ?
C67 H67 0.9300 . ?
C68 C69 1.431(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.407(10) . ?
C70 C77 1.484(9) . ?
C71 C76 1.353(11) . ?
C71 C72 1.385(10) . ?
C72 C73 1.410(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.361(14) . ?
C73 H73 0.9300 . ?
C74 C75 1.373(13) . ?
C75 C76 1.418(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.379(11) . ?
C77 C78 1.402(11) . ?
C78 C79 1.401(11) . ?
C78 H78 0.9300 . ?
C79 C80 1.343(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.356(11) . ?
C81 C82 1.395(11) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.520(13) . ?
C84 C85 1.354(17) . ?
C84 C89 1.391(16) . ?
C85 C86 1.320(19) . ?
C86 C87 1.29(3) . ?
C87 C88 1.32(2) . ?
C88 C89 1.40(2) . ?
C89 H89 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
O3 Sn1 N3 85.9(2) . . ?
O3 Sn1 N1 93.5(2) . . ?
N3 Sn1 N1 179.4(2) . . ?
O3 Sn1 O1 179.6(2) . . ?
N3 Sn1 O1 94.4(2) . . ?
N1 Sn1 O1 86.2(2) . . ?
O3 Sn1 N4 87.3(2) . . ?
N3 Sn1 N4 90.0(2) . . ?
N1 Sn1 N4 89.9(2) . . ?
O1 Sn1 N4 93.1(2) . . ?
O3 Sn1 N2 94.0(2) . . ?
N3 Sn1 N2 89.5(2) . . ?
N1 Sn1 N2 90.6(2) . . ?
O1 Sn1 N2 85.7(2) . . ?
N4 Sn1 N2 178.6(2) . . ?
C1 N1 C4 108.1(6) . . ?
C1 N1 Sn1 127.2(5) . . ?
C4 N1 Sn1 124.5(5) . . ?
C6 N2 C9 109.3(6) . . ?
C6 N2 Sn1 124.5(5) . . ?
C9 N2 Sn1 125.7(5) . . ?
C14 N3 C11 107.5(6) . . ?
C14 N3 Sn1 125.8(5) . . ?
C11 N3 Sn1 126.7(5) . . ?
C16 N4 C19 109.6(6) . . ?
C16 N4 Sn1 125.3(5) . . ?
C19 N4 Sn1 124.3(5) . . ?
C45 O1 Sn1 128.1(6) . . ?
C52 O3 Sn1 129.9(5) . . ?
N1 C1 C2 109.3(7) . . ?
N1 C1 C20 124.9(7) . . ?
C2 C1 C20 125.7(7) . . ?
C3 C2 C1 107.7(7) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.2(7) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.6(7) . . ?
N1 C4 C3 107.6(7) . . ?
C5 C4 C3 125.8(7) . . ?
C6 C5 C4 126.5(7) . . ?
C6 C5 C21 115.3(7) . . ?
C4 C5 C21 118.1(7) . . ?
N2 C6 C5 127.0(7) . . ?
N2 C6 C7 107.1(6) . . ?
C5 C6 C7 125.7(7) . . ?
C8 C7 C6 108.2(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 108.4(7) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 126.3(7) . . ?
N2 C9 C8 107.0(7) . . ?
C10 C9 C8 126.6(7) . . ?
C9 C10 C11 127.7(7) . . ?
C9 C10 C27 117.7(6) . . ?
C11 C10 C27 114.6(7) . . ?
N3 C11 C12 108.3(7) . . ?
N3 C11 C10 123.8(7) . . ?
C12 C11 C10 127.9(7) . . ?
C13 C12 C11 107.8(7) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.6(7) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C13 108.8(7) . . ?
N3 C14 C15 125.0(6) . . ?
C13 C14 C15 126.1(7) . . ?
C16 C15 C14 126.4(7) . . ?
C16 C15 C33 118.5(7) . . ?
C14 C15 C33 115.0(6) . . ?
N4 C16 C15 127.3(7) . . ?
N4 C16 C17 108.3(7) . . ?
C15 C16 C17 124.4(7) . . ?
C18 C17 C16 106.4(7) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 109.9(8) . . ?
C17 C18 H18 125.0 . . ?
C19 C18 H18 125.0 . . ?
N4 C19 C20 128.2(7) . . ?
N4 C19 C18 105.6(7) . . ?
C20 C19 C18 126.2(7) . . ?
C19 C20 C1 125.1(7) . . ?
C19 C20 C39 117.6(7) . . ?
C1 C20 C39 117.2(7) . . ?
C26 C21 C22 119.6(7) . . ?
C26 C21 C5 121.0(7) . . ?
C22 C21 C5 119.4(7) . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 I1 121.5(7) . . ?
C23 C24 I1 118.4(6) . . ?
C24 C25 C26 118.9(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.2(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 117.5(8) . . ?
C32 C27 C10 121.0(7) . . ?
C28 C27 C10 121.4(7) . . ?
C29 C28 C27 122.3(9) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 119.4(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 I2 119.2(7) . . ?
C29 C30 I2 119.9(6) . . ?
C30 C31 C32 119.4(9) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.4(8) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 117.8(7) . . ?
C34 C33 C15 121.0(7) . . ?
C38 C33 C15 121.2(8) . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.8(9) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 I3 120.9(7) . . ?
C37 C36 I3 118.6(7) . . ?
C36 C37 C38 120.2(8) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.4(9) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 117.4(8) . . ?
C44 C39 C20 123.6(8) . . ?
C40 C39 C20 118.9(8) . . ?
C41 C40 C39 120.2(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 121.5(8) . . ?
C41 C42 I4 119.9(6) . . ?
C43 C42 I4 118.6(6) . . ?
C42 C43 C44 118.5(8) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 123.1(8) . . ?
C39 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
O1 C45 O2 124.4(9) . . ?
O1 C45 C46 116.7(8) . . ?
O2 C45 C46 118.7(9) . . ?
C47 C46 C51 117.9(11) . . ?
C47 C46 C45 125.0(10) . . ?
C51 C46 C45 117.1(10) . . ?
C46 C47 F1 121.9(11) . . ?
C46 C47 C48 119.4(15) . . ?
F1 C47 C48 118.6(14) . . ?
C49 C48 C47 123.6(17) . . ?
C49 C48 F2 119.9(16) . . ?
C47 C48 F2 116(2) . . ?
F3 C49 C50 125(2) . . ?
F3 C49 C48 116(2) . . ?
C50 C49 C48 118.2(14) . . ?
F4 C50 C49 120(2) . . ?
F4 C50 C51 120(2) . . ?
C49 C50 C51 119.5(18) . . ?
C46 C51 C50 121.0(16) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
O4 C52 O3 126.7(8) . . ?
O4 C52 C53 120.0(8) . . ?
O3 C52 C53 113.3(7) . . ?
C54 C53 C58 117.9(9) . . ?
C54 C53 C52 125.1(9) . . ?
C58 C53 C52 116.9(9) . . ?
C53 C54 F5 121.2(9) . . ?
C53 C54 C55 122.6(12) . . ?
F5 C54 C55 116.1(11) . . ?
F6 C55 C56 119.5(12) . . ?
F6 C55 C54 120.7(14) . . ?
C56 C55 C54 119.8(12) . . ?
F7 C56 C55 120.3(16) . . ?
F7 C56 C57 122.0(15) . . ?
C55 C56 C57 117.8(10) . . ?
C58 C57 F8 121.0(14) . . ?
C58 C57 C56 122.7(12) . . ?
F8 C57 C56 116.2(12) . . ?
C57 C58 C53 119.1(11) . . ?
C57 C58 H58 120.5 . . ?
C53 C58 H58 120.5 . . ?
O61 Sn61 O61 180.0 3_666 . ?
O61 Sn61 N62 87.9(2) 3_666 3_666 ?
O61 Sn61 N62 92.1(2) . 3_666 ?
O61 Sn61 N62 92.1(2) 3_666 . ?
O61 Sn61 N62 87.9(2) . . ?
N62 Sn61 N62 180.0(3) 3_666 . ?
O61 Sn61 N61 86.5(2) 3_666 3_666 ?
O61 Sn61 N61 93.5(2) . 3_666 ?
N62 Sn61 N61 90.3(2) 3_666 3_666 ?
N62 Sn61 N61 89.7(2) . 3_666 ?
O61 Sn61 N61 93.5(2) 3_666 . ?
O61 Sn61 N61 86.5(2) . . ?
N62 Sn61 N61 89.7(2) 3_666 . ?
N62 Sn61 N61 90.3(2) . . ?
N61 Sn61 N61 180.0 3_666 . ?
C64 N61 C61 109.0(6) . . ?
C64 N61 Sn61 124.8(5) . . ?
C61 N61 Sn61 126.0(5) . . ?
C66 N62 C69 109.2(6) . . ?
C66 N62 Sn61 125.1(5) . . ?
C69 N62 Sn61 125.3(5) . . ?
C83 O61 Sn61 132.2(6) . . ?
N61 C61 C70 126.6(6) . 3_666 ?
N61 C61 C62 107.6(6) . . ?
C70 C61 C62 125.8(7) 3_666 . ?
C63 C62 C61 107.6(7) . . ?
C63 C62 H62 126.2 . . ?
C61 C62 H62 126.2 . . ?
C62 C63 C64 108.2(7) . . ?
C62 C63 H63 125.9 . . ?
C64 C63 H63 125.9 . . ?
N61 C64 C65 127.0(6) . . ?
N61 C64 C63 107.6(6) . . ?
C65 C64 C63 125.3(7) . . ?
C64 C65 C66 125.0(6) . . ?
C64 C65 C71 118.0(6) . . ?
C66 C65 C71 116.9(6) . . ?
N62 C66 C65 127.4(6) . . ?
N62 C66 C67 108.0(6) . . ?
C65 C66 C67 124.3(7) . . ?
C68 C67 C66 106.8(7) . . ?
C68 C67 H67 126.6 . . ?
C66 C67 H67 126.6 . . ?
C67 C68 C69 109.3(7) . . ?
C67 C68 H68 125.4 . . ?
C69 C68 H68 125.4 . . ?
N62 C69 C70 126.9(6) . . ?
N62 C69 C68 106.6(6) . . ?
C70 C69 C68 126.5(7) . . ?
C61 C70 C69 125.2(6) 3_666 . ?
C61 C70 C77 117.7(6) 3_666 . ?
C69 C70 C77 117.0(6) . . ?
C76 C71 C72 119.8(7) . . ?
C76 C71 C65 121.3(7) . . ?
C72 C71 C65 118.9(7) . . ?
C71 C72 C73 119.9(8) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 119.0(8) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C73 C74 C75 122.2(8) . . ?
C73 C74 I61 118.2(7) . . ?
C75 C74 I61 119.5(7) . . ?
C74 C75 C76 117.7(8) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C71 C76 C75 121.2(8) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C82 C77 C78 117.9(7) . . ?
C82 C77 C70 122.5(7) . . ?
C78 C77 C70 119.6(7) . . ?
C79 C78 C77 120.0(8) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C80 C79 C78 119.8(8) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 121.8(7) . . ?
C79 C80 I62 119.2(6) . . ?
C81 C80 I62 118.9(6) . . ?
C80 C81 C82 119.3(8) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C77 C82 C81 121.0(7) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
O61 C83 O62 126.8(10) . . ?
O61 C83 C84 116.5(9) . . ?
O62 C83 C84 116.7(11) . . ?
C85 C84 C89 117.1(10) . . ?
C85 C84 C83 127.9(12) . . ?
C89 C84 C83 114.8(12) . . ?
C86 C85 C84 122.0(12) . . ?
C86 C85 F61 122.0(15) . . ?
C84 C85 F61 115.9(13) . . ?
C87 C86 C85 122.2(14) . . ?
C87 C86 F62 121.2(17) . . ?
C85 C86 F62 116.4(18) . . ?
C86 C87 C88 119.9(12) . . ?
C86 C87 F63 117(2) . . ?
C88 C87 F63 123(2) . . ?
C87 C88 F64 122(2) . . ?
C87 C88 C89 121.1(13) . . ?
F64 C88 C89 117(2) . . ?
C84 C89 C88 117.6(13) . . ?
C84 C89 H89 121.2 . . ?
C88 C89 H89 121.2 . . ?

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 N1 C1 C2 0.1(9) . . . . ?
Sn1 N1 C1 C2 175.4(5) . . . . ?
C4 N1 C1 C20 -177.3(7) . . . . ?
Sn1 N1 C1 C20 -2.0(11) . . . . ?
N1 C1 C2 C3 1.4(10) . . . . ?
C20 C1 C2 C3 178.8(8) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C1 N1 C4 C5 180.0(7) . . . . ?
Sn1 N1 C4 C5 4.5(11) . . . . ?
C1 N1 C4 C3 -1.5(8) . . . . ?
Sn1 N1 C4 C3 -177.0(5) . . . . ?
C2 C3 C4 N1 2.3(9) . . . . ?
C2 C3 C4 C5 -179.1(8) . . . . ?
N1 C4 C5 C6 -0.2(13) . . . . ?
C3 C4 C5 C6 -178.5(8) . . . . ?
N1 C4 C5 C21 -175.9(7) . . . . ?
C3 C4 C5 C21 5.8(12) . . . . ?
C9 N2 C6 C5 -174.1(7) . . . . ?
Sn1 N2 C6 C5 -2.5(11) . . . . ?
C9 N2 C6 C7 1.8(8) . . . . ?
Sn1 N2 C6 C7 173.5(5) . . . . ?
C4 C5 C6 N2 -0.9(13) . . . . ?
C21 C5 C6 N2 174.9(7) . . . . ?
C4 C5 C6 C7 -176.1(7) . . . . ?
C21 C5 C6 C7 -0.3(11) . . . . ?
N2 C6 C7 C8 -1.1(9) . . . . ?
C5 C6 C7 C8 174.9(7) . . . . ?
C6 C7 C8 C9 0.0(9) . . . . ?
C6 N2 C9 C10 175.3(7) . . . . ?
Sn1 N2 C9 C10 3.8(10) . . . . ?
C6 N2 C9 C8 -1.8(8) . . . . ?
Sn1 N2 C9 C8 -173.3(5) . . . . ?
C7 C8 C9 N2 1.1(9) . . . . ?
C7 C8 C9 C10 -176.0(7) . . . . ?
N2 C9 C10 C11 0.8(13) . . . . ?
C8 C9 C10 C11 177.5(7) . . . . ?
N2 C9 C10 C27 -175.9(7) . . . . ?
C8 C9 C10 C27 0.8(11) . . . . ?
C14 N3 C11 C12 -0.1(8) . . . . ?
Sn1 N3 C11 C12 177.7(5) . . . . ?
C14 N3 C11 C10 178.7(7) . . . . ?
Sn1 N3 C11 C10 -3.5(10) . . . . ?
C9 C10 C11 N3 -1.0(12) . . . . ?
C27 C10 C11 N3 175.8(7) . . . . ?
C9 C10 C11 C12 177.6(8) . . . . ?
C27 C10 C11 C12 -5.6(12) . . . . ?
N3 C11 C12 C13 0.2(10) . . . . ?
C10 C11 C12 C13 -178.5(8) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C11 N3 C14 C13 0.0(8) . . . . ?
Sn1 N3 C14 C13 -177.9(5) . . . . ?
C11 N3 C14 C15 176.1(7) . . . . ?
Sn1 N3 C14 C15 -1.7(10) . . . . ?
C12 C13 C14 N3 0.2(10) . . . . ?
C12 C13 C14 C15 -175.9(8) . . . . ?
N3 C14 C15 C16 -1.2(13) . . . . ?
C13 C14 C15 C16 174.3(8) . . . . ?
N3 C14 C15 C33 174.5(7) . . . . ?
C13 C14 C15 C33 -10.1(12) . . . . ?
C19 N4 C16 C15 175.8(8) . . . . ?
Sn1 N4 C16 C15 5.6(11) . . . . ?
C19 N4 C16 C17 -3.4(9) . . . . ?
Sn1 N4 C16 C17 -173.6(5) . . . . ?
C14 C15 C16 N4 -1.0(13) . . . . ?
C33 C15 C16 N4 -176.5(7) . . . . ?
C14 C15 C16 C17 178.1(8) . . . . ?
C33 C15 C16 C17 2.6(12) . . . . ?
N4 C16 C17 C18 0.4(10) . . . . ?
C15 C16 C17 C18 -178.8(8) . . . . ?
C16 C17 C18 C19 2.6(11) . . . . ?
C16 N4 C19 C20 -175.1(8) . . . . ?
Sn1 N4 C19 C20 -4.8(12) . . . . ?
C16 N4 C19 C18 4.9(9) . . . . ?
Sn1 N4 C19 C18 175.1(5) . . . . ?
C17 C18 C19 N4 -4.6(10) . . . . ?
C17 C18 C19 C20 175.3(9) . . . . ?
N4 C19 C20 C1 0.3(14) . . . . ?
C18 C19 C20 C1 -179.7(8) . . . . ?
N4 C19 C20 C39 178.4(8) . . . . ?
C18 C19 C20 C39 -1.5(13) . . . . ?
N1 C1 C20 C19 3.5(13) . . . . ?
C2 C1 C20 C19 -173.5(8) . . . . ?
N1 C1 C20 C39 -174.7(7) . . . . ?
C2 C1 C20 C39 8.3(12) . . . . ?
C6 C5 C21 C26 98.4(10) . . . . ?
C4 C5 C21 C26 -85.4(10) . . . . ?
C6 C5 C21 C22 -78.4(11) . . . . ?
C4 C5 C21 C22 97.8(10) . . . . ?
C26 C21 C22 C23 -1.4(17) . . . . ?
C5 C21 C22 C23 175.5(10) . . . . ?
C21 C22 C23 C24 -2.9(19) . . . . ?
C22 C23 C24 C25 5.0(18) . . . . ?
C22 C23 C24 I1 -175.0(10) . . . . ?
C23 C24 C25 C26 -2.7(15) . . . . ?
I1 C24 C25 C26 177.3(7) . . . . ?
C22 C21 C26 C25 3.7(15) . . . . ?
C5 C21 C26 C25 -173.2(8) . . . . ?
C24 C25 C26 C21 -1.6(14) . . . . ?
C9 C10 C27 C32 -72.5(10) . . . . ?
C11 C10 C27 C32 110.4(9) . . . . ?
C9 C10 C27 C28 105.5(9) . . . . ?
C11 C10 C27 C28 -71.7(10) . . . . ?
C32 C27 C28 C29 -2.1(14) . . . . ?
C10 C27 C28 C29 179.9(8) . . . . ?
C27 C28 C29 C30 1.4(15) . . . . ?
C28 C29 C30 C31 -2.0(14) . . . . ?
C28 C29 C30 I2 -179.5(7) . . . . ?
C29 C30 C31 C32 3.2(15) . . . . ?
I2 C30 C31 C32 -179.3(7) . . . . ?
C28 C27 C32 C31 3.3(14) . . . . ?
C10 C27 C32 C31 -178.7(8) . . . . ?
C30 C31 C32 C27 -3.9(15) . . . . ?
C16 C15 C33 C34 -74.6(11) . . . . ?
C14 C15 C33 C34 109.4(9) . . . . ?
C16 C15 C33 C38 104.8(10) . . . . ?
C14 C15 C33 C38 -71.2(10) . . . . ?
C38 C33 C34 C35 1.2(14) . . . . ?
C15 C33 C34 C35 -179.4(8) . . . . ?
C33 C34 C35 C36 -4.2(15) . . . . ?
C34 C35 C36 C37 3.7(16) . . . . ?
C34 C35 C36 I3 -175.5(7) . . . . ?
C35 C36 C37 C38 -0.3(17) . . . . ?
I3 C36 C37 C38 178.9(8) . . . . ?
C36 C37 C38 C33 -2.6(17) . . . . ?
C34 C33 C38 C37 2.1(15) . . . . ?
C15 C33 C38 C37 -177.3(9) . . . . ?
C19 C20 C39 C44 73.8(11) . . . . ?
C1 C20 C39 C44 -107.8(10) . . . . ?
C19 C20 C39 C40 -107.4(10) . . . . ?
C1 C20 C39 C40 70.9(11) . . . . ?
C44 C39 C40 C41 -4.6(15) . . . . ?
C20 C39 C40 C41 176.6(9) . . . . ?
C39 C40 C41 C42 3.3(17) . . . . ?
C40 C41 C42 C43 -1.1(16) . . . . ?
C40 C41 C42 I4 -178.3(8) . . . . ?
C41 C42 C43 C44 0.1(15) . . . . ?
I4 C42 C43 C44 177.4(7) . . . . ?
C40 C39 C44 C43 3.8(14) . . . . ?
C20 C39 C44 C43 -177.4(8) . . . . ?
C42 C43 C44 C39 -1.6(15) . . . . ?
Sn1 O1 C45 O2 -17.6(17) . . . . ?
Sn1 O1 C45 C46 167.7(6) . . . . ?
O1 C45 C46 C47 -15.4(18) . . . . ?
O2 C45 C46 C47 169.6(13) . . . . ?
O1 C45 C46 C51 166.7(13) . . . . ?
O2 C45 C46 C51 -8.3(19) . . . . ?
C51 C46 C47 F1 178.1(16) . . . . ?
C45 C46 C47 F1 0(2) . . . . ?
C51 C46 C47 C48 -5(2) . . . . ?
C45 C46 C47 C48 176.7(14) . . . . ?
C46 C47 C48 C49 2(3) . . . . ?
F1 C47 C48 C49 178(2) . . . . ?
C46 C47 C48 F2 175.3(15) . . . . ?
F1 C47 C48 F2 -8(3) . . . . ?
C47 C48 C49 F3 174(2) . . . . ?
F2 C48 C49 F3 1(3) . . . . ?
C47 C48 C49 C50 0(4) . . . . ?
F2 C48 C49 C50 -173(2) . . . . ?
F3 C49 C50 F4 6(5) . . . . ?
C48 C49 C50 F4 179(2) . . . . ?
F3 C49 C50 C51 -172(2) . . . . ?
C48 C49 C50 C51 1(4) . . . . ?
C47 C46 C51 C50 7(3) . . . . ?
C45 C46 C51 C50 -174.8(17) . . . . ?
F4 C50 C51 C46 177(2) . . . . ?
C49 C50 C51 C46 -5(4) . . . . ?
Sn1 O3 C52 O4 6.5(15) . . . . ?
Sn1 O3 C52 C53 -176.0(5) . . . . ?
O4 C52 C53 C54 -147.5(11) . . . . ?
O3 C52 C53 C54 34.9(14) . . . . ?
O4 C52 C53 C58 34.5(13) . . . . ?
O3 C52 C53 C58 -143.2(8) . . . . ?
C58 C53 C54 F5 -178.6(10) . . . . ?
C52 C53 C54 F5 3.4(17) . . . . ?
C58 C53 C54 C55 -3.3(16) . . . . ?
C52 C53 C54 C55 178.6(10) . . . . ?
C53 C54 C55 F6 -176.7(11) . . . . ?
F5 C54 C55 F6 -1.2(18) . . . . ?
C53 C54 C55 C56 2.2(19) . . . . ?
F5 C54 C55 C56 177.6(12) . . . . ?
F6 C55 C56 F7 -1.4(19) . . . . ?
C54 C55 C56 F7 179.8(11) . . . . ?
F6 C55 C56 C57 -179.4(11) . . . . ?
C54 C55 C56 C57 1.7(19) . . . . ?
F7 C56 C57 C58 177.5(10) . . . . ?
C55 C56 C57 C58 -4.5(19) . . . . ?
F7 C56 C57 F8 -1.4(17) . . . . ?
C55 C56 C57 F8 176.6(11) . . . . ?
F8 C57 C58 C53 -177.8(9) . . . . ?
C56 C57 C58 C53 3.3(17) . . . . ?
C54 C53 C58 C57 0.6(15) . . . . ?
C52 C53 C58 C57 178.8(9) . . . . ?
C64 N61 C61 C70 179.6(7) . . . 3_666 ?
Sn61 N61 C61 C70 2.5(10) . . . 3_666 ?
C64 N61 C61 C62 0.5(8) . . . . ?
Sn61 N61 C61 C62 -176.5(5) . . . . ?
N61 C61 C62 C63 -0.8(9) . . . . ?
C70 C61 C62 C63 -179.8(7) 3_666 . . . ?
C61 C62 C63 C64 0.7(9) . . . . ?
C61 N61 C64 C65 178.6(7) . . . . ?
Sn61 N61 C64 C65 -4.3(10) . . . . ?
C61 N61 C64 C63 -0.1(8) . . . . ?
Sn61 N61 C64 C63 177.0(5) . . . . ?
C62 C63 C64 N61 -0.4(9) . . . . ?
C62 C63 C64 C65 -179.1(7) . . . . ?
N61 C64 C65 C66 -0.6(12) . . . . ?
C63 C64 C65 C66 177.9(7) . . . . ?
N61 C64 C65 C71 -179.9(7) . . . . ?
C63 C64 C65 C71 -1.4(11) . . . . ?
C69 N62 C66 C65 172.5(7) . . . . ?
Sn61 N62 C66 C65 -0.7(10) . . . . ?
C69 N62 C66 C67 -1.6(8) . . . . ?
Sn61 N62 C66 C67 -174.8(5) . . . . ?
C64 C65 C66 N62 3.4(12) . . . . ?
C71 C65 C66 N62 -177.3(7) . . . . ?
C64 C65 C66 C67 176.6(7) . . . . ?
C71 C65 C66 C67 -4.1(11) . . . . ?
N62 C66 C67 C68 0.1(9) . . . . ?
C65 C66 C67 C68 -174.2(7) . . . . ?
C66 C67 C68 C69 1.3(10) . . . . ?
C66 N62 C69 C70 -178.5(7) . . . . ?
Sn61 N62 C69 C70 -5.3(10) . . . . ?
C66 N62 C69 C68 2.4(8) . . . . ?
Sn61 N62 C69 C68 175.5(5) . . . . ?
C67 C68 C69 N62 -2.3(9) . . . . ?
C67 C68 C69 C70 178.6(8) . . . . ?
N62 C69 C70 C61 -0.1(12) . . . 3_666 ?
C68 C69 C70 C61 178.9(7) . . . 3_666 ?
N62 C69 C70 C77 175.6(7) . . . . ?
C68 C69 C70 C77 -5.4(11) . . . . ?
C64 C65 C71 C76 108.6(9) . . . . ?
C66 C65 C71 C76 -70.7(10) . . . . ?
C64 C65 C71 C72 -72.0(9) . . . . ?
C66 C65 C71 C72 108.7(8) . . . . ?
C76 C71 C72 C73 3.0(12) . . . . ?
C65 C71 C72 C73 -176.5(7) . . . . ?
C71 C72 C73 C74 -0.4(13) . . . . ?
C72 C73 C74 C75 -2.3(14) . . . . ?
C72 C73 C74 I61 174.3(6) . . . . ?
C73 C74 C75 C76 2.4(14) . . . . ?
I61 C74 C75 C76 -174.2(7) . . . . ?
C72 C71 C76 C75 -2.9(13) . . . . ?
C65 C71 C76 C75 176.6(8) . . . . ?
C74 C75 C76 C71 0.2(14) . . . . ?
C61 C70 C77 C82 -115.9(8) 3_666 . . . ?
C69 C70 C77 C82 68.1(9) . . . . ?
C61 C70 C77 C78 61.3(10) 3_666 . . . ?
C69 C70 C77 C78 -114.7(8) . . . . ?
C82 C77 C78 C79 -3.6(12) . . . . ?
C70 C77 C78 C79 179.1(8) . . . . ?
C77 C78 C79 C80 0.7(14) . . . . ?
C78 C79 C80 C81 3.3(14) . . . . ?
C78 C79 C80 I62 -178.9(7) . . . . ?
C79 C80 C81 C82 -4.2(13) . . . . ?
I62 C80 C81 C82 177.9(6) . . . . ?
C78 C77 C82 C81 2.7(12) . . . . ?
C70 C77 C82 C81 179.9(7) . . . . ?
C80 C81 C82 C77 1.1(12) . . . . ?
Sn61 O61 C83 O62 1.6(17) . . . . ?
Sn61 O61 C83 C84 -179.1(6) . . . . ?
O61 C83 C84 C85 19.0(15) . . . . ?
O62 C83 C84 C85 -161.6(11) . . . . ?
O61 C83 C84 C89 -156.3(9) . . . . ?
O62 C83 C84 C89 23.1(14) . . . . ?
C89 C84 C85 C86 -4.2(17) . . . . ?
C83 C84 C85 C86 -179.4(10) . . . . ?
C89 C84 C85 F61 179.2(9) . . . . ?
C83 C84 C85 F61 4.0(16) . . . . ?
C84 C85 C86 C87 1(2) . . . . ?
F61 C85 C86 C87 177.1(13) . . . . ?
C84 C85 C86 F62 -174.7(11) . . . . ?
F61 C85 C86 F62 1.7(18) . . . . ?
C85 C86 C87 C88 2(2) . . . . ?
F62 C86 C87 C88 177.6(13) . . . . ?
C85 C86 C87 F63 -179.7(11) . . . . ?
F62 C86 C87 F63 -5(2) . . . . ?
C86 C87 C88 F64 177.9(12) . . . . ?
F63 C87 C88 F64 0(2) . . . . ?
C86 C87 C88 C89 -2(2) . . . . ?
F63 C87 C88 C89 -179.6(11) . . . . ?
C85 C84 C89 C88 4.5(15) . . . . ?
C83 C84 C89 C88 -179.7(9) . . . . ?
C87 C88 C89 C84 -1.6(19) . . . . ?
F64 C88 C89 C84 178.6(10) . . . . ?

_refine_diff_density_max         2.617
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.149

