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

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

data_var-benzil
_database_code_depnum_ccdc_archive 'CCDC 2000491'
loop_
_audit_author_name
_audit_author_address
'Keshav Kumar'
;Panjab University
India
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_var-benzil          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C38 H35 O6 Sn'
_chemical_formula_sum            'C38 H35 O6 Sn'
_chemical_formula_weight         706.35
_chemical_oxdiff_formula         'C H O Sn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8150(6)
_cell_length_b                   11.9686(6)
_cell_length_c                   12.7177(7)
_cell_angle_alpha                67.247(5)
_cell_angle_beta                 78.484(5)
_cell_angle_gamma                85.626(4)
_cell_volume                     1625.06(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1270
_cell_measurement_theta_min      3.2980
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.929
_exptl_transmission_factor_min   0.822
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.308
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -31.00   0.50   15.00    --   -9.95 139.00 -65.00   70
  2  ω    -59.00 -34.00   0.50   15.00    --   -9.95 131.00 120.00   50
  3  ω     11.00  36.00   0.50   15.00    --   10.22-131.00  49.00   50
  4  ω     11.00  64.00   0.50   15.00    --   10.22-139.00-125.00  106
  5  ω     22.00  55.00   0.50   15.00    --   -9.95  77.00 -60.00   66
  6  ω    -29.00  -3.00   0.50   15.00    --   -9.95  77.00 -60.00   52
  7  ω    -16.00  46.00   0.50   15.00    --   -9.95  38.00-120.00  124
  8  ω     23.00  57.00   0.50   15.00    --   10.22-125.00 150.00   68
  9  ω    -35.00  -3.00   0.50   15.00    --   10.22 124.00-169.68   64
 10  ω     -2.00  73.00   0.50   15.00    --   10.22  38.00   0.00  150
 11  ω      6.00  43.00   0.50   15.00    --   10.22 -99.00  60.00   74
 12  ω     -2.00  79.00   0.50   15.00    --   10.22  19.00 150.00  162
 13  ω      3.00  33.00   0.50   15.00    --   10.22-125.00-180.00   60
 14  ω    -37.00  -1.00   0.50   15.00    --   10.22 123.00 -14.70   72
 15  ω     25.00  51.00   0.50   15.00    --   10.22  77.00-150.00   52
 16  ω    -12.00  43.00   0.50   15.00    --   10.22 -99.00 -90.00  110
 17  ω    -56.00  22.00   0.50   15.00    --   10.22 -19.00 -30.00  156
 18  ω    -48.00 -23.00   0.50   15.00    --   10.22 -19.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024375000
_diffrn_orient_matrix_UB_12      0.0443623000
_diffrn_orient_matrix_UB_13      -0.0568922000
_diffrn_orient_matrix_UB_21      -0.0611889000
_diffrn_orient_matrix_UB_22      0.0002538000
_diffrn_orient_matrix_UB_23      0.0084556000
_diffrn_orient_matrix_UB_31      -0.0019026000
_diffrn_orient_matrix_UB_32      0.0464949000
_diffrn_orient_matrix_UB_33      0.0218908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5125
_reflns_number_total             6935
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36A
 1.54 with sigma of 0.02
 C37-C38
 1.54 with sigma of 0.02
 C36A-C37A
 1.54 with sigma of 0.02
 C36-C35
 1.54 with sigma of 0.02
 C36A-C35
 1.54 with sigma of 0.001
 C35-C36
 1.54 with sigma of 0.001
 C36-C37
 1.54 with sigma of 0.001
 C37A-C36A
 1.54 with sigma of 0.001
 C37A-C38A
 1.54 with sigma of 0.001
 C38-C37
 1.54 with sigma of 0.001
3. Rigid bond restraints
 C37A, C38
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C38
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C38: within 2A with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: H35A(0.5) H35B(0.5) C36A(0.5) H36A(0.5) H36B(0.5) C37A(0.55)
 H37A(0.55) H37B(0.55) C38A(0.45) H38A(0.45) H38B(0.45) H38C(0.45) C36(0.5)
 H36C(0.5) H36D(0.5) C37(0.45) H37C(0.45) H37D(0.45) C38(0.55) H38D(0.55)
 H38E(0.55) H38F(0.55)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36A(H36A,
 H36B), C37A(H37A,H37B), C36(H36C,H36D), C37(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C29(H29), C28(H28),
 C27(H27), C26(H26), C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C14(H14),
 C13(H13), C12(H12), C11(H11)
6.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C38A(H38A,H38B,H38C), C38(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.32269(2) 0.26292(2) 0.36043(2) 0.06157(14) Uani 1 1 d . . . . .
O3 O 0.1629(2) 0.2192(2) 0.4686(2) 0.0667(7) Uani 1 1 d . . . . .
O2 O 0.1990(2) 0.1956(3) 0.2632(2) 0.0752(8) Uani 1 1 d . . . . .
O6 O -0.1192(2) 0.1273(2) 0.4625(2) 0.0639(7) Uani 1 1 d . . . . .
O4 O 0.3585(2) 0.2901(3) 0.5025(2) 0.0675(7) Uani 1 1 d . . . . .
O1 O 0.5184(2) 0.3384(3) 0.3093(2) 0.0755(8) Uani 1 1 d . . . . .
O5 O 0.6017(2) 0.3743(2) 0.5872(2) 0.0550(6) Uani 1 1 d . . . . .
C16 C 0.0757(3) 0.1862(3) 0.4341(3) 0.0536(8) Uani 1 1 d . . . . .
C17 C 0.0997(3) 0.1745(3) 0.3230(3) 0.0566(9) Uani 1 1 d . . . . .
C18 C 0.0060(3) 0.1363(3) 0.2868(3) 0.0574(9) Uani 1 1 d . . . . .
C19 C 0.0199(4) 0.1180(4) 0.1828(4) 0.0713(11) Uani 1 1 d . . . . .
H19 H 0.091171 0.133027 0.132907 0.086 Uiso 1 1 calc R . . . .
C20 C -0.0700(4) 0.0784(4) 0.1540(4) 0.0826(13) Uani 1 1 d . . . . .
H20 H -0.060185 0.066511 0.084639 0.099 Uiso 1 1 calc R . . . .
C21 C -0.1751(4) 0.0561(5) 0.2276(5) 0.0951(15) Uani 1 1 d . . . . .
H21 H -0.236025 0.028250 0.207966 0.114 Uiso 1 1 calc R . . . .
C22 C -0.1915(4) 0.0742(5) 0.3294(4) 0.0862(14) Uani 1 1 d . . . . .
H22 H -0.263383 0.059910 0.378184 0.103 Uiso 1 1 calc R . . . .
C23 C -0.1004(3) 0.1139(3) 0.3590(4) 0.0619(9) Uani 1 1 d . . . . .
C24 C -0.0325(3) 0.1642(3) 0.5000(3) 0.0553(8) Uani 1 1 d . . . . .
C25 C -0.0742(3) 0.1738(3) 0.6127(3) 0.0573(9) Uani 1 1 d . . . . .
C30 C -0.0085(3) 0.2257(4) 0.6609(4) 0.0719(11) Uani 1 1 d . . . . .
H30 H 0.065693 0.253323 0.622349 0.086 Uiso 1 1 calc R . . . .
C29 C -0.0515(4) 0.2368(5) 0.7643(4) 0.0848(13) Uani 1 1 d . . . . .
H29 H -0.007015 0.274483 0.793646 0.102 Uiso 1 1 calc R . . . .
C28 C -0.1584(4) 0.1937(5) 0.8257(4) 0.0918(15) Uani 1 1 d . . . . .
H28 H -0.185567 0.199929 0.897038 0.110 Uiso 1 1 calc R . . . .
C27 C -0.2246(4) 0.1416(4) 0.7808(4) 0.0906(15) Uani 1 1 d . . . . .
H27 H -0.297123 0.110970 0.822271 0.109 Uiso 1 1 calc R . . . .
C26 C -0.1836(4) 0.1338(4) 0.6720(4) 0.0734(12) Uani 1 1 d . . . . .
H26 H -0.230649 0.101578 0.640101 0.088 Uiso 1 1 calc R . . . .
C1 C 0.4632(3) 0.3249(3) 0.5000(3) 0.0530(8) Uani 1 1 d . . . . .
C2 C 0.5464(3) 0.3494(3) 0.3948(3) 0.0553(9) Uani 1 1 d . . . . .
C3 C 0.6606(3) 0.3859(3) 0.3920(3) 0.0542(8) Uani 1 1 d . . . . .
C4 C 0.7498(3) 0.4113(4) 0.2943(4) 0.0677(10) Uani 1 1 d . . . . .
H4 H 0.736692 0.403382 0.227745 0.081 Uiso 1 1 calc R . . . .
C5 C 0.8551(4) 0.4474(4) 0.2973(4) 0.0768(11) Uani 1 1 d . . . . .
H5 H 0.914166 0.462415 0.233018 0.092 Uiso 1 1 calc R . . . .
C6 C 0.8757(4) 0.4622(4) 0.3953(4) 0.0712(11) Uani 1 1 d . . . . .
H6 H 0.948009 0.487875 0.395382 0.085 Uiso 1 1 calc R . . . .
C7 C 0.7908(3) 0.4393(3) 0.4909(4) 0.0653(10) Uani 1 1 d . . . . .
H7 H 0.804278 0.449893 0.556054 0.078 Uiso 1 1 calc R . . . .
C8 C 0.6834(3) 0.3997(3) 0.4892(3) 0.0520(8) Uani 1 1 d . . . . .
C9 C 0.4943(3) 0.3345(3) 0.5939(3) 0.0493(8) Uani 1 1 d . . . . .
C10 C 0.4238(3) 0.3105(3) 0.7098(3) 0.0534(8) Uani 1 1 d . . . . .
C15 C 0.3125(3) 0.2628(4) 0.7421(3) 0.0702(11) Uani 1 1 d . . . . .
H15 H 0.279250 0.247058 0.688855 0.084 Uiso 1 1 calc R . . . .
C14 C 0.2518(4) 0.2391(5) 0.8521(4) 0.0886(14) Uani 1 1 d . . . . .
H14 H 0.177871 0.206563 0.872879 0.106 Uiso 1 1 calc R . . . .
C13 C 0.2980(4) 0.2624(5) 0.9318(4) 0.0853(14) Uani 1 1 d . . . . .
H13 H 0.255539 0.246058 1.006004 0.102 Uiso 1 1 calc R . . . .
C12 C 0.4062(5) 0.3095(4) 0.9024(4) 0.0855(14) Uani 1 1 d . . . . .
H12 H 0.437377 0.326453 0.956192 0.103 Uiso 1 1 calc R . . . .
C11 C 0.4705(4) 0.3323(4) 0.7916(3) 0.0674(10) Uani 1 1 d . . . . .
H11 H 0.545289 0.362395 0.772519 0.081 Uiso 1 1 calc R . . . .
C31 C 0.2853(4) 0.4368(4) 0.2389(4) 0.0805(12) Uani 1 1 d . . . . .
H31A H 0.202090 0.445424 0.246078 0.097 Uiso 1 1 calc R . . . .
H31B H 0.312943 0.498350 0.259646 0.097 Uiso 1 1 calc R . . . .
C32 C 0.3352(4) 0.4597(5) 0.1183(4) 0.0916(14) Uani 1 1 d . . . . .
H32A H 0.317379 0.391322 0.101419 0.110 Uiso 1 1 calc R . . . .
H32B H 0.418549 0.462991 0.109205 0.110 Uiso 1 1 calc R . . . .
C33 C 0.2952(6) 0.5767(5) 0.0271(5) 0.1051(17) Uani 1 1 d . . . . .
H33A H 0.309094 0.645524 0.045221 0.126 Uiso 1 1 calc R . . . .
H33B H 0.340625 0.588098 -0.048774 0.126 Uiso 1 1 calc R . . . .
C34 C 0.1743(6) 0.5731(6) 0.0232(6) 0.122(2) Uani 1 1 d . . . . .
H34A H 0.152696 0.648561 -0.032211 0.183 Uiso 1 1 calc GR . . . .
H34B H 0.129001 0.560425 0.098510 0.183 Uiso 1 1 calc GR . . . .
H34C H 0.160896 0.508091 0.000800 0.183 Uiso 1 1 calc GR . . . .
C35 C 0.4032(4) 0.0971(4) 0.3765(4) 0.0898(14) Uani 1 1 d D . . . .
H35A H 0.463386 0.080904 0.422399 0.108 Uiso 0.5 1 calc R . P A 1
H35B H 0.347935 0.030967 0.411607 0.108 Uiso 0.5 1 calc R . P A 1
C36A C 0.4543(10) 0.1156(7) 0.2495(4) 0.100(3) Uani 0.5 1 d D U P B 1
H36A H 0.392677 0.141723 0.205025 0.120 Uiso 0.5 1 calc R . P B 1
H36B H 0.510384 0.180824 0.218841 0.120 Uiso 0.5 1 calc R . P B 1
C37A C 0.5131(8) 0.0044(7) 0.2295(8) 0.103(3) Uani 0.55 1 d D U P B 1
H37A H 0.457653 -0.061449 0.261048 0.123 Uiso 0.55 1 calc R . P B 1
H37B H 0.576002 -0.020901 0.272406 0.123 Uiso 0.55 1 calc R . P B 1
C38A C 0.5612(18) 0.0256(12) 0.1015(9) 0.093(5) Uani 0.45 1 d D U P B 1
H38A H 0.624021 0.082224 0.072445 0.139 Uiso 0.45 1 calc GR . P B 1
H38B H 0.501248 0.057450 0.056834 0.139 Uiso 0.45 1 calc GR . P B 1
H38C H 0.588167 -0.049841 0.095526 0.139 Uiso 0.45 1 calc GR . P B 1
C36 C 0.5014(9) 0.0498(12) 0.3050(7) 0.135(5) Uani 0.5 1 d D U P B 2
H36C H 0.576639 0.069263 0.312947 0.162 Uiso 0.5 1 calc R . P B 2
H36D H 0.495768 -0.037077 0.327133 0.162 Uiso 0.5 1 calc R . P B 2
C37 C 0.4786(10) 0.1196(9) 0.1811(7) 0.097(4) Uani 0.45 1 d D U P B 2
H37C H 0.485918 0.205742 0.161820 0.116 Uiso 0.45 1 calc R . P B 2
H37D H 0.399953 0.104128 0.178591 0.116 Uiso 0.45 1 calc R . P B 2
C38 C 0.5622(12) 0.0838(10) 0.0898(9) 0.099(4) Uani 0.55 1 d D U P B 2
H38D H 0.533445 0.113847 0.018337 0.148 Uiso 0.55 1 calc GR . P B 2
H38E H 0.568277 -0.002861 0.116996 0.148 Uiso 0.55 1 calc GR . P B 2
H38F H 0.636933 0.118104 0.077010 0.148 Uiso 0.55 1 calc GR . 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
Sn01 O3 2.071(3) . ?
Sn01 O2 2.446(3) . ?
Sn01 O4 2.080(2) . ?
Sn01 O1 2.418(3) . ?
Sn01 C31 2.135(4) . ?
Sn01 C35 2.089(5) . ?
O3 C16 1.337(4) . ?
O2 C17 1.248(5) . ?
O6 C23 1.359(5) . ?
O6 C24 1.378(4) . ?
O4 C1 1.326(4) . ?
O1 C2 1.253(4) . ?
O5 C8 1.360(4) . ?
O5 C9 1.365(4) . ?
C16 C17 1.444(5) . ?
C16 C24 1.363(5) . ?
C17 C18 1.446(5) . ?
C18 C19 1.398(5) . ?
C18 C23 1.378(5) . ?
C19 C20 1.362(5) . ?
C20 C21 1.372(7) . ?
C21 C22 1.368(7) . ?
C22 C23 1.380(5) . ?
C24 C25 1.465(5) . ?
C25 C30 1.387(5) . ?
C25 C26 1.377(5) . ?
C30 C29 1.365(6) . ?
C29 C28 1.365(6) . ?
C28 C27 1.361(6) . ?
C27 C26 1.409(6) . ?
C1 C2 1.434(5) . ?
C1 C9 1.365(5) . ?
C2 C3 1.439(5) . ?
C3 C4 1.407(5) . ?
C3 C8 1.388(5) . ?
C4 C5 1.360(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.363(6) . ?
C7 C8 1.395(5) . ?
C9 C10 1.471(5) . ?
C10 C15 1.394(5) . ?
C10 C11 1.384(5) . ?
C15 C14 1.368(6) . ?
C14 C13 1.366(7) . ?
C13 C12 1.359(6) . ?
C12 C11 1.394(6) . ?
C31 C32 1.454(6) . ?
C32 C33 1.547(7) . ?
C33 C34 1.443(8) . ?
C35 C36A 1.5409(10) . ?
C35 C36 1.5393(10) . ?
C36A C37A 1.5392(10) . ?
C37A C38A 1.5396(10) . ?
C36 C37 1.5392(10) . ?
C37 C38 1.5396(10) . ?

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 Sn01 O2 72.30(9) . . ?
O3 Sn01 O4 80.70(10) . . ?
O3 Sn01 O1 152.99(10) . . ?
O3 Sn01 C31 100.19(14) . . ?
O3 Sn01 C35 105.30(14) . . ?
O4 Sn01 O2 152.76(10) . . ?
O4 Sn01 O1 72.51(9) . . ?
O4 Sn01 C31 106.70(13) . . ?
O4 Sn01 C35 102.15(15) . . ?
O1 Sn01 O2 134.65(9) . . ?
C31 Sn01 O2 82.05(13) . . ?
C31 Sn01 O1 84.66(14) . . ?
C35 Sn01 O2 82.03(15) . . ?
C35 Sn01 O1 83.98(14) . . ?
C35 Sn01 C31 144.04(18) . . ?
C16 O3 Sn01 120.6(2) . . ?
C17 O2 Sn01 109.7(2) . . ?
C23 O6 C24 121.5(3) . . ?
C1 O4 Sn01 119.9(2) . . ?
C2 O1 Sn01 109.9(2) . . ?
C8 O5 C9 121.5(3) . . ?
O3 C16 C17 117.5(3) . . ?
O3 C16 C24 122.1(3) . . ?
C24 C16 C17 120.4(3) . . ?
O2 C17 C16 119.7(3) . . ?
O2 C17 C18 122.8(4) . . ?
C16 C17 C18 117.5(3) . . ?
C19 C18 C17 122.6(4) . . ?
C23 C18 C17 118.7(4) . . ?
C23 C18 C19 118.7(3) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C21 119.8(4) . . ?
C22 C21 C20 121.0(4) . . ?
C21 C22 C23 119.4(4) . . ?
O6 C23 C18 121.7(3) . . ?
O6 C23 C22 117.6(4) . . ?
C18 C23 C22 120.7(4) . . ?
O6 C24 C25 111.3(3) . . ?
C16 C24 O6 120.2(3) . . ?
C16 C24 C25 128.5(3) . . ?
C30 C25 C24 122.2(3) . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 C30 118.2(4) . . ?
C29 C30 C25 120.7(4) . . ?
C30 C29 C28 121.6(4) . . ?
C27 C28 C29 119.0(4) . . ?
C28 C27 C26 120.3(4) . . ?
C25 C26 C27 120.1(4) . . ?
O4 C1 C2 117.7(3) . . ?
O4 C1 C9 122.5(3) . . ?
C9 C1 C2 119.8(3) . . ?
O1 C2 C1 119.8(3) . . ?
O1 C2 C3 122.2(3) . . ?
C1 C2 C3 118.0(3) . . ?
C4 C3 C2 123.2(3) . . ?
C8 C3 C2 118.5(3) . . ?
C8 C3 C4 118.2(3) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 120.9(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 C8 118.8(4) . . ?
O5 C8 C3 121.1(3) . . ?
O5 C8 C7 117.3(3) . . ?
C3 C8 C7 121.6(3) . . ?
O5 C9 C1 120.9(3) . . ?
O5 C9 C10 110.7(3) . . ?
C1 C9 C10 128.4(3) . . ?
C15 C10 C9 122.6(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 C15 118.2(3) . . ?
C14 C15 C10 120.2(4) . . ?
C13 C14 C15 121.1(4) . . ?
C12 C13 C14 119.9(4) . . ?
C13 C12 C11 120.0(4) . . ?
C10 C11 C12 120.5(4) . . ?
C32 C31 Sn01 115.2(3) . . ?
C31 C32 C33 116.2(4) . . ?
C34 C33 C32 112.4(5) . . ?
C36A C35 Sn01 102.6(4) . . ?
C36 C35 Sn01 137.0(5) . . ?
C37A C36A C35 116.0(5) . . ?
C36A C37A C38A 114.6(8) . . ?
C37 C36 C35 101.4(5) . . ?
C36 C37 C38 112.7(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# 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_var-k16
_database_code_depnum_ccdc_archive 'CCDC 2000492'
loop_
_audit_author_name
_audit_author_address
'Kulwinder Kaur'
;Panjab University, Chandigarh
India
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_var-k16             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The reflections are probably missing due to the beamstop.
;
# end Validation Reply Form

_audit_creation_date             2021-08-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 O6 Sn'
_chemical_formula_sum            'C34 H28 O6 Sn'
_chemical_formula_weight         651.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn O H C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5018(3)
_cell_length_b                   14.9532(3)
_cell_length_c                   17.5970(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.344(2)
_cell_angle_gamma                90
_cell_volume                     2986.31(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13049
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1270
_cell_measurement_theta_min      3.3610
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   0.907
_exptl_transmission_factor_min   0.761
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19971
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.382
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   0.50   17.28    --   -9.95 109.00 127.00   50
  2  ω     -5.00  20.00   0.50   17.28    --   10.22-109.00  31.00   50
  3  ω    -23.00  33.00   0.50   17.28    --   -9.95  38.00 120.00  112
  4  ω     25.00  50.00   0.50   17.28    --   -9.95  38.00   0.00   50
  5  ω    -31.00   7.00   0.50   17.28    --   -9.95 -57.00-150.00   76
  6  ω    -70.00  16.00   0.50   17.28    --   -9.95 -77.00  30.00  172
  7  ω    -23.00  54.00   0.50   17.28    --   -9.95  38.00-120.00  154
  8  ω    -72.00 -45.00   0.50   17.28    --   -9.95 -77.00 -30.00   54
  9  ω    -25.00 -12.50   0.50   17.28    --   -9.95 -77.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0168272000
_diffrn_orient_matrix_UB_12      0.0077708000
_diffrn_orient_matrix_UB_13      -0.0364626000
_diffrn_orient_matrix_UB_21      0.0102612000
_diffrn_orient_matrix_UB_22      0.0457047000
_diffrn_orient_matrix_UB_23      0.0096458000
_diffrn_orient_matrix_UB_31      0.0593147000
_diffrn_orient_matrix_UB_32      -0.0100702000
_diffrn_orient_matrix_UB_33      0.0156666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4749
_reflns_number_total             6169
_reflns_odcompleteness_completeness 96.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C31(H31), C23(H23), C27(H27), C4(H4), C15(H15), C6(H6),
 C11(H11), C5(H5), C12(H12), C14(H14), C21(H21), C30(H30), C28(H28), C22(H22)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.27770(2) 0.56819(2) 0.28141(2) 0.05461(15) Uani 1 1 d . . . . .
O4 O 0.3715(2) 0.45359(17) 0.31954(15) 0.0572(6) Uani 1 1 d . . . . .
O5 O 0.6495(2) 0.34916(17) 0.30338(16) 0.0600(7) Uani 1 1 d . . . . .
O3 O 0.1641(2) 0.50349(16) 0.34318(16) 0.0645(7) Uani 1 1 d . . . . .
O6 O -0.1288(2) 0.5368(2) 0.38882(17) 0.0651(7) Uani 1 1 d . . . . .
O1 O 0.4605(3) 0.56881(16) 0.22819(19) 0.0683(8) Uani 1 1 d . . . . .
O2 O 0.1061(2) 0.66240(19) 0.27743(18) 0.0788(9) Uani 1 1 d . . . . .
C26 C -0.0152(4) 0.4067(3) 0.4186(2) 0.0578(10) Uani 1 1 d . . . . .
C1 C 0.4770(3) 0.4370(2) 0.3005(2) 0.0485(9) Uani 1 1 d . . . . .
C10 C 0.5187(3) 0.2971(2) 0.3834(2) 0.0556(9) Uani 1 1 d . . . . .
C17 C 0.0579(3) 0.5394(3) 0.3468(2) 0.0546(9) Uani 1 1 d . . . . .
C8 C 0.6940(3) 0.4055(3) 0.2560(2) 0.0575(9) Uani 1 1 d . . . . .
C9 C 0.5437(3) 0.3647(2) 0.3276(2) 0.0532(9) Uani 1 1 d . . . . .
C2 C 0.5202(3) 0.5012(3) 0.2499(2) 0.0550(9) Uani 1 1 d . . . . .
C3 C 0.6337(3) 0.4834(3) 0.2271(2) 0.0543(9) Uani 1 1 d . . . . .
C25 C -0.0232(3) 0.4967(3) 0.3832(2) 0.0574(9) Uani 1 1 d . . . . .
C24 C -0.1572(3) 0.6167(3) 0.3557(2) 0.0606(10) Uani 1 1 d . . . . .
C18 C 0.0317(3) 0.6240(3) 0.3124(2) 0.0591(10) Uani 1 1 d . . . . .
C19 C -0.0820(3) 0.6628(3) 0.3156(2) 0.0632(10) Uani 1 1 d . . . . .
C7 C 0.8033(4) 0.3833(3) 0.2354(3) 0.0720(12) Uani 1 1 d . . . . .
H7 H 0.842998 0.331479 0.253731 0.086 Uiso 1 1 calc R U . . .
C20 C -0.1200(4) 0.7446(3) 0.2791(3) 0.0741(12) Uani 1 1 d . . . . .
H20 H -0.070899 0.776927 0.252148 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4824(4) 0.1705(3) 0.4958(2) 0.0692(11) Uani 1 1 d . . . . .
C31 C -0.1002(4) 0.3787(3) 0.4606(2) 0.0711(12) Uani 1 1 d . . . . .
H31 H -0.161258 0.416679 0.468250 0.085 Uiso 1 1 calc R U . . .
C23 C -0.2695(4) 0.6484(3) 0.3618(3) 0.0796(13) Uani 1 1 d . . . . .
H23 H -0.318916 0.617744 0.389663 0.096 Uiso 1 1 calc R U . . .
C27 C 0.0733(4) 0.3471(3) 0.4094(3) 0.0711(12) Uani 1 1 d . . . . .
H27 H 0.133759 0.365079 0.383631 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6856(4) 0.5409(3) 0.1802(3) 0.0650(11) Uani 1 1 d . . . . .
H4 H 0.648035 0.593727 0.162246 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6007(4) 0.2307(3) 0.4083(2) 0.0700(11) Uani 1 1 d . . . . .
H15 H 0.670263 0.227994 0.387812 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8497(4) 0.4410(3) 0.1871(3) 0.0804(15) Uani 1 1 d . . . . .
H6 H 0.921321 0.427252 0.171927 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4178(4) 0.2977(3) 0.4157(3) 0.0727(12) Uani 1 1 d . . . . .
H11 H 0.359713 0.340002 0.399641 0.087 Uiso 1 1 calc R U . . .
C5 C 0.7920(4) 0.5191(3) 0.1607(3) 0.0805(13) Uani 1 1 d . . . . .
H5 H 0.826522 0.557330 0.129069 0.097 Uiso 1 1 calc R U . . .
C29 C -0.0082(4) 0.2327(3) 0.4821(2) 0.0737(12) Uani 1 1 d . U . . .
C12 C 0.4014(4) 0.2366(3) 0.4715(2) 0.0760(13) Uani 1 1 d . . . . .
H12 H 0.333354 0.240084 0.493523 0.091 Uiso 1 1 calc R U . . .
C14 C 0.5806(5) 0.1692(3) 0.4623(3) 0.0819(14) Uani 1 1 d . . . . .
H14 H 0.636558 0.124885 0.476682 0.098 Uiso 1 1 calc R U . . .
C21 C -0.2307(4) 0.7748(4) 0.2844(3) 0.0856(16) Uani 1 1 d . . . . .
H21 H -0.256494 0.828293 0.260389 0.103 Uiso 1 1 calc R U . . .
C30 C -0.0928(4) 0.2914(4) 0.4916(3) 0.0845(14) Uani 1 1 d . U . . .
H30 H -0.149924 0.273564 0.520269 0.101 Uiso 1 1 calc R U . . .
C34 C 0.3616(4) 0.6699(3) 0.3539(3) 0.0798(13) Uani 1 1 d . . . . .
H34A H 0.318764 0.679982 0.395585 0.120 Uiso 1 1 calc R U . . .
H34B H 0.363554 0.724051 0.324842 0.120 Uiso 1 1 calc R U . . .
H34C H 0.440666 0.651780 0.374156 0.120 Uiso 1 1 calc R U . . .
C28 C 0.0730(4) 0.2626(3) 0.4375(3) 0.0844(14) Uani 1 1 d . . . . .
H28 H 0.130025 0.222827 0.426260 0.101 Uiso 1 1 calc R U . . .
C33 C 0.2003(4) 0.5424(4) 0.1669(3) 0.0811(13) Uani 1 1 d . . . . .
H33A H 0.251775 0.505039 0.142897 0.122 Uiso 1 1 calc R U . . .
H33B H 0.187573 0.597790 0.139260 0.122 Uiso 1 1 calc R U . . .
H33C H 0.126285 0.512512 0.166266 0.122 Uiso 1 1 calc R U . . .
C22 C -0.3041(4) 0.7290(4) 0.3237(3) 0.0931(17) Uani 1 1 d . . . . .
H22 H -0.378937 0.751592 0.325392 0.112 Uiso 1 1 calc R U . . .
C32 C -0.0020(6) 0.1417(4) 0.5153(3) 0.1048(18) Uani 1 1 d . . . . .
H32A H 0.046052 0.142567 0.565253 0.157 Uiso 1 1 calc R U . . .
H32B H 0.031879 0.101712 0.482215 0.157 Uiso 1 1 calc R U . . .
H32C H -0.079892 0.121782 0.519843 0.157 Uiso 1 1 calc R U . . .
C16 C 0.4607(6) 0.1048(4) 0.5556(3) 0.105(2) Uani 1 1 d . . . . .
H16A H 0.472851 0.133171 0.605160 0.158 Uiso 1 1 calc R U . . .
H16B H 0.514150 0.055397 0.556069 0.158 Uiso 1 1 calc R U . . .
H16C H 0.381075 0.083401 0.543996 0.158 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 O4 2.078(2) . ?
Sn1 O3 2.070(2) . ?
Sn1 O1 2.437(3) . ?
Sn1 O2 2.416(3) . ?
Sn1 C34 2.115(4) . ?
Sn1 C33 2.102(5) . ?
O4 C1 1.333(4) . ?
O5 C8 1.343(5) . ?
O5 C9 1.373(4) . ?
O3 C17 1.345(4) . ?
O6 C25 1.373(4) . ?
O6 C24 1.346(5) . ?
O1 C2 1.246(4) . ?
O2 C18 1.270(4) . ?
C26 C25 1.480(6) . ?
C26 C31 1.382(5) . ?
C26 C27 1.383(6) . ?
C1 C9 1.366(5) . ?
C1 C2 1.451(5) . ?
C10 C9 1.471(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.372(5) . ?
C17 C25 1.371(5) . ?
C17 C18 1.414(5) . ?
C8 C3 1.409(6) . ?
C8 C7 1.403(5) . ?
C2 C3 1.451(5) . ?
C3 C4 1.393(5) . ?
C24 C19 1.384(5) . ?
C24 C23 1.396(5) . ?
C18 C19 1.440(5) . ?
C19 C20 1.418(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(6) . ?
C13 C12 1.378(6) . ?
C13 C14 1.356(6) . ?
C13 C16 1.490(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.412(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.405(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.369(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C5 H5 0.9300 . ?
C29 C30 1.341(7) . ?
C29 C28 1.389(6) . ?
C29 C32 1.477(7) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.360(7) . ?
C30 H30 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 H22 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 O1 72.06(9) . . ?
O4 Sn1 O2 150.36(9) . . ?
O4 Sn1 C34 103.65(15) . . ?
O4 Sn1 C33 105.96(17) . . ?
O3 Sn1 O4 77.53(9) . . ?
O3 Sn1 O1 149.45(9) . . ?
O3 Sn1 O2 72.87(9) . . ?
O3 Sn1 C34 106.54(15) . . ?
O3 Sn1 C33 102.26(16) . . ?
O2 Sn1 O1 137.58(9) . . ?
C34 Sn1 O1 83.75(14) . . ?
C34 Sn1 O2 83.62(14) . . ?
C33 Sn1 O1 83.67(16) . . ?
C33 Sn1 O2 82.10(17) . . ?
C33 Sn1 C34 142.28(19) . . ?
C1 O4 Sn1 121.2(2) . . ?
C8 O5 C9 122.2(3) . . ?
C17 O3 Sn1 119.6(2) . . ?
C24 O6 C25 120.8(3) . . ?
C2 O1 Sn1 110.2(2) . . ?
C18 O2 Sn1 109.5(2) . . ?
C31 C26 C25 120.0(4) . . ?
C31 C26 C27 117.7(4) . . ?
C27 C26 C25 122.2(3) . . ?
O4 C1 C9 122.8(3) . . ?
O4 C1 C2 116.6(3) . . ?
C9 C1 C2 120.6(3) . . ?
C15 C10 C9 120.3(3) . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 C15 116.8(4) . . ?
O3 C17 C25 121.9(4) . . ?
O3 C17 C18 118.0(3) . . ?
C25 C17 C18 120.1(3) . . ?
O5 C8 C3 121.8(3) . . ?
O5 C8 C7 117.4(4) . . ?
C7 C8 C3 120.8(4) . . ?
O5 C9 C10 111.7(3) . . ?
C1 C9 O5 120.2(3) . . ?
C1 C9 C10 128.1(3) . . ?
O1 C2 C1 119.9(3) . . ?
O1 C2 C3 122.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C8 C3 C2 117.7(3) . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 C2 122.8(4) . . ?
O6 C25 C26 111.2(3) . . ?
C17 C25 O6 120.5(4) . . ?
C17 C25 C26 128.3(3) . . ?
O6 C24 C19 122.3(3) . . ?
O6 C24 C23 115.5(4) . . ?
C19 C24 C23 122.1(4) . . ?
O2 C18 C17 119.9(3) . . ?
O2 C18 C19 121.7(4) . . ?
C17 C18 C19 118.4(4) . . ?
C24 C19 C18 117.8(4) . . ?
C24 C19 C20 119.2(4) . . ?
C20 C19 C18 123.0(4) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 C8 117.6(4) . . ?
C6 C7 H7 121.2 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 H20 120.8 . . ?
C12 C13 C16 120.7(4) . . ?
C14 C13 C12 116.3(4) . . ?
C14 C13 C16 123.0(4) . . ?
C26 C31 H31 120.6 . . ?
C26 C31 C30 118.9(4) . . ?
C30 C31 H31 120.6 . . ?
C24 C23 H23 121.7 . . ?
C24 C23 C22 116.7(5) . . ?
C22 C23 H23 121.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C30 C29 C28 115.3(4) . . ?
C30 C29 C32 122.9(5) . . ?
C28 C29 C32 121.8(5) . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(5) . . ?
C22 C21 H21 119.0 . . ?
C31 C30 H30 118.1 . . ?
C29 C30 C31 123.8(4) . . ?
C29 C30 H30 118.1 . . ?
Sn1 C34 H34A 109.5 . . ?
Sn1 C34 H34B 109.5 . . ?
Sn1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 C29 123.2(5) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
Sn1 C33 H33A 109.5 . . ?
Sn1 C33 H33B 109.5 . . ?
Sn1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O4 C1 C9 176.7(3) . . . . ?
Sn1 O4 C1 C2 -2.2(4) . . . . ?
Sn1 O3 C17 C25 176.2(3) . . . . ?
Sn1 O3 C17 C18 -4.5(5) . . . . ?
Sn1 O1 C2 C1 -0.7(4) . . . . ?
Sn1 O1 C2 C3 179.9(3) . . . . ?
Sn1 O2 C18 C17 0.8(5) . . . . ?
Sn1 O2 C18 C19 -176.6(3) . . . . ?
O4 C1 C9 O5 177.3(3) . . . . ?
O4 C1 C9 C10 -3.9(6) . . . . ?
O4 C1 C2 O1 1.9(5) . . . . ?
O4 C1 C2 C3 -178.7(3) . . . . ?
O5 C8 C3 C2 -0.4(6) . . . . ?
O5 C8 C3 C4 178.0(3) . . . . ?
O5 C8 C7 C6 -179.7(4) . . . . ?
O3 C17 C25 O6 177.2(3) . . . . ?
O3 C17 C25 C26 -4.3(7) . . . . ?
O3 C17 C18 O2 2.1(6) . . . . ?
O3 C17 C18 C19 179.6(3) . . . . ?
O6 C24 C19 C18 -2.1(6) . . . . ?
O6 C24 C19 C20 177.1(4) . . . . ?
O6 C24 C23 C22 -176.3(4) . . . . ?
O1 C2 C3 C8 179.2(4) . . . . ?
O1 C2 C3 C4 0.9(6) . . . . ?
O2 C18 C19 C24 -179.5(4) . . . . ?
O2 C18 C19 C20 1.4(6) . . . . ?
C26 C31 C30 C29 -0.8(8) . . . . ?
C26 C27 C28 C29 -5.6(8) . . . . ?
C1 C2 C3 C8 -0.3(5) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C10 C15 C14 C13 -1.5(7) . . . . ?
C10 C11 C12 C13 -2.2(8) . . . . ?
C17 C18 C19 C24 3.1(6) . . . . ?
C17 C18 C19 C20 -176.1(4) . . . . ?
C8 O5 C9 C1 3.3(5) . . . . ?
C8 O5 C9 C10 -175.8(3) . . . . ?
C8 C3 C4 C5 2.4(6) . . . . ?
C8 C7 C6 C5 1.1(7) . . . . ?
C9 O5 C8 C3 -1.1(6) . . . . ?
C9 O5 C8 C7 179.5(3) . . . . ?
C9 C1 C2 O1 -177.1(4) . . . . ?
C9 C1 C2 C3 2.4(5) . . . . ?
C9 C10 C15 C14 177.6(4) . . . . ?
C9 C10 C11 C12 -175.7(4) . . . . ?
C2 C1 C9 O5 -3.9(6) . . . . ?
C2 C1 C9 C10 175.0(3) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C3 C8 C7 C6 0.9(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C25 O6 C24 C19 -1.0(6) . . . . ?
C25 O6 C24 C23 176.7(3) . . . . ?
C25 C26 C31 C30 177.9(4) . . . . ?
C25 C26 C27 C28 -174.8(4) . . . . ?
C25 C17 C18 O2 -178.5(4) . . . . ?
C25 C17 C18 C19 -1.0(6) . . . . ?
C24 O6 C25 C26 -175.5(3) . . . . ?
C24 O6 C25 C17 3.3(6) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C24 C23 C22 C21 -1.5(7) . . . . ?
C18 C17 C25 O6 -2.2(6) . . . . ?
C18 C17 C25 C26 176.4(4) . . . . ?
C18 C19 C20 C21 178.8(4) . . . . ?
C19 C24 C23 C22 1.4(6) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C7 C8 C3 C2 179.0(3) . . . . ?
C7 C8 C3 C4 -2.7(6) . . . . ?
C7 C6 C5 C4 -1.4(8) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C31 C26 C25 O6 -8.7(5) . . . . ?
C31 C26 C25 C17 172.6(4) . . . . ?
C31 C26 C27 C28 3.1(7) . . . . ?
C23 C24 C19 C18 -179.7(4) . . . . ?
C23 C24 C19 C20 -0.5(6) . . . . ?
C27 C26 C25 O6 169.1(4) . . . . ?
C27 C26 C25 C17 -9.5(7) . . . . ?
C27 C26 C31 C30 -0.1(7) . . . . ?
C15 C10 C9 O5 3.1(5) . . . . ?
C15 C10 C9 C1 -175.9(4) . . . . ?
C15 C10 C11 C12 1.8(7) . . . . ?
C11 C10 C9 O5 -179.5(4) . . . . ?
C11 C10 C9 C1 1.5(7) . . . . ?
C11 C10 C15 C14 0.0(6) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C14 C13 C12 C11 0.7(7) . . . . ?
C30 C29 C28 C27 4.5(8) . . . . ?
C28 C29 C30 C31 -1.3(7) . . . . ?
C32 C29 C30 C31 179.9(5) . . . . ?
C32 C29 C28 C27 -176.6(5) . . . . ?
C16 C13 C12 C11 -179.1(5) . . . . ?
C16 C13 C14 C15 -179.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.548
####################################################################### 
# 
# 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_var-ksn2
_database_code_depnum_ccdc_archive 'CCDC 2000494'
loop_
_audit_author_name
_audit_author_address
'Keshav Kumar'
;Panjab University
India
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_var-ksn2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: The low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
_audit_creation_date             2019-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_formula_moiety         'C40 H40 O6 Sn'
_chemical_formula_sum            'C40 H40 O6 Sn'
_chemical_formula_weight         735.41
_chemical_oxdiff_formula         'C H O Sn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2279(2)
_cell_length_b                   12.1695(2)
_cell_length_c                   18.0429(4)
_cell_angle_alpha                85.696(2)
_cell_angle_beta                 89.597(2)
_cell_angle_gamma                75.392(2)
_cell_volume                     1743.16(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1960
_cell_measurement_theta_min      3.3800
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.906
_exptl_transmission_factor_min   0.783
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24253
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -34.00   0.50    8.00    --   -9.95 131.00  38.00   50
  2  ω    -63.00 -38.00   0.50    8.00    --   -9.95 139.00-146.00   50
  3  ω     37.00  62.00   0.50    8.00    --   10.22-139.00 152.00   50
  4  ω     16.00  62.00   0.50    8.00    --   10.22-131.00 -32.00   92
  5  ω    -16.00  60.00   0.50    8.00    --   -9.95  19.00 -60.00  152
  6  ω    -58.00 -31.00   0.50    8.00    --   -9.95 125.00  90.00   54
  7  ω    -21.00  57.00   0.50    8.00    --   -9.95  19.00-150.00  156
  8  ω    -58.00 -22.00   0.50    8.00    --   -9.95 125.00 150.00   72
  9  ω    -40.00 -13.00   0.50    8.00    --   10.22 -38.00 -60.00   54
 10  ω    -54.00  24.00   0.50    8.00    --   10.22 -38.00  30.00  156
 11  ω    -36.00 -10.00   0.50    8.00    --   10.22 122.00  18.66   52
 12  ω     -8.00  30.00   0.50    8.00    --   10.22 -99.00-120.00   76
 13  ω    -30.00  -4.00   0.50    8.00    --   10.22 125.00 169.19   52
 14  ω      2.00  68.00   0.50    8.00    --   10.22  38.00-180.00  132
 15  ω    -26.00  -1.00   0.50    8.00    --   10.22 120.00  77.59   50
 16  ω     45.00  71.00   0.50    8.00    --   10.22  57.00  60.00   52
 17  ω    -19.00  41.00   0.50    8.00    --   10.22 -99.00 -30.00  120
 18  ω     25.00  50.00   0.50    8.00    --   10.22  38.00  30.00   50
 19  ω    -15.00  35.00   0.50    8.00    --   10.22 -99.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041741000
_diffrn_orient_matrix_UB_12      -0.0021399000
_diffrn_orient_matrix_UB_13      0.0393434000
_diffrn_orient_matrix_UB_21      0.0884187000
_diffrn_orient_matrix_UB_22      -0.0086312000
_diffrn_orient_matrix_UB_23      0.0021992000
_diffrn_orient_matrix_UB_31      -0.0101104000
_diffrn_orient_matrix_UB_32      0.0597473000
_diffrn_orient_matrix_UB_33      -0.0012914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5823
_reflns_number_total             7414
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C34, C33
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C38, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C34 \\sim C33: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C38 \\sim C37: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C37(H37A,H37B), C35(H35A,H35B), C39(H39A,H39B), C38(H38A,
 H38B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C20(H20), C5(H5), C23(H23), C22(H22), C21(H21),
 C32(H32), C27(H27), C16(H16), C31(H31), C11(H11), C12(H12), C15(H15), C28(H28)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.34341(3) 0.31384(2) 0.85065(2) 0.05462(16) Uani 1 1 d . . . . .
O4 O 0.3665(4) 0.4236(2) 0.75989(16) 0.0602(7) Uani 1 1 d . . . . .
O3 O 0.2802(4) 0.2283(2) 0.76497(17) 0.0642(8) Uani 1 1 d . . . . .
O6 O 0.1648(4) -0.0337(2) 0.73693(19) 0.0658(8) Uani 1 1 d . . . . .
O5 O 0.4538(4) 0.6987(2) 0.72522(18) 0.0619(8) Uani 1 1 d . . . . .
O2 O 0.2533(5) 0.1455(3) 0.90545(19) 0.0737(10) Uani 1 1 d . . . . .
O1 O 0.4529(5) 0.4653(3) 0.89560(19) 0.0756(10) Uani 1 1 d . . . . .
C1 C 0.4107(6) 0.5202(4) 0.7698(3) 0.0555(10) Uani 1 1 d . . . . .
C25 C 0.2141(6) 0.0667(3) 0.7218(3) 0.0583(10) Uani 1 1 d . . . . .
C17 C 0.2405(6) 0.1285(3) 0.7781(3) 0.0553(10) Uani 1 1 d . . . . .
C9 C 0.4024(5) 0.6014(3) 0.7133(2) 0.0546(10) Uani 1 1 d . . . . .
C3 C 0.5127(6) 0.6390(4) 0.8539(3) 0.0544(10) Uani 1 1 d . . . . .
C2 C 0.4569(6) 0.5371(4) 0.8436(3) 0.0563(10) Uani 1 1 d . . . . .
C18 C 0.2254(6) 0.0888(4) 0.8546(3) 0.0591(11) Uani 1 1 d . . . . .
C8 C 0.5085(5) 0.7152(4) 0.7919(3) 0.0556(10) Uani 1 1 d . . . . .
C26 C 0.2303(6) 0.0900(4) 0.6419(3) 0.0676(12) Uani 1 1 d . . . . .
C19 C 0.1727(6) -0.0168(4) 0.8679(3) 0.0615(12) Uani 1 1 d . . . . .
C24 C 0.1423(6) -0.0714(4) 0.8079(3) 0.0635(12) Uani 1 1 d . . . . .
C10 C 0.3471(6) 0.6022(4) 0.6369(3) 0.0643(11) Uani 1 1 d . . . . .
C6 C 0.6196(7) 0.8367(4) 0.8638(3) 0.0705(14) Uani 1 1 d . . . . .
H6 H 0.656970 0.902055 0.867765 0.085 Uiso 1 1 calc R . . . .
C7 C 0.5628(6) 0.8158(4) 0.7974(3) 0.0681(13) Uani 1 1 d . . . . .
H7 H 0.559494 0.866742 0.756017 0.082 Uiso 1 1 calc R . . . .
C4 C 0.5690(7) 0.6639(4) 0.9223(3) 0.0674(12) Uani 1 1 d . . . . .
H4 H 0.569484 0.614533 0.964210 0.081 Uiso 1 1 calc R . . . .
C20 C 0.1543(7) -0.0637(4) 0.9389(3) 0.0743(14) Uani 1 1 d . . . . .
H20 H 0.177054 -0.028252 0.980121 0.089 Uiso 1 1 calc R . . . .
C5 C 0.6230(7) 0.7596(4) 0.9277(3) 0.0743(14) Uani 1 1 d . . . . .
H5 H 0.662109 0.774929 0.973071 0.089 Uiso 1 1 calc R . . . .
C23 C 0.0911(7) -0.1722(4) 0.8172(4) 0.0762(15) Uani 1 1 d . . . . .
H23 H 0.070855 -0.209658 0.776507 0.091 Uiso 1 1 calc R . . . .
C33 C 0.5876(8) 0.2113(6) 0.8815(4) 0.118(2) Uani 1 1 d D U . . .
H33A H 0.653277 0.260674 0.898504 0.142 Uiso 1 1 calc R . . . .
H33B H 0.576040 0.159132 0.923434 0.142 Uiso 1 1 calc R . . . .
C37 C 0.1178(8) 0.4029(5) 0.9004(4) 0.0965(15) Uani 1 1 d . U . . .
H37A H 0.121541 0.374016 0.952138 0.116 Uiso 1 1 calc R . . . .
H37B H 0.120676 0.482151 0.899939 0.116 Uiso 1 1 calc R . . . .
C22 C 0.0714(8) -0.2143(5) 0.8887(5) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.035457 -0.280778 0.896410 0.107 Uiso 1 1 calc R . . . .
C21 C 0.1032(8) -0.1610(4) 0.9481(3) 0.0825(16) Uani 1 1 d . . . . .
H21 H 0.089778 -0.191738 0.995814 0.099 Uiso 1 1 calc R . . . .
C35 C 0.7194(10) 0.1878(6) 0.7546(4) 0.118(3) Uani 1 1 d . . . . .
H35A H 0.823761 0.210857 0.756891 0.142 Uiso 1 1 calc R . . . .
H35B H 0.631773 0.253206 0.735897 0.142 Uiso 1 1 calc R . . . .
C32 C 0.2933(9) 0.1780(5) 0.6135(3) 0.0979(19) Uani 1 1 d . . . . .
H32 H 0.324623 0.226087 0.645225 0.117 Uiso 1 1 calc R . . . .
C39 C -0.0711(8) 0.4525(6) 0.7831(4) 0.110(2) Uani 1 1 d . . . . .
H39A H 0.013520 0.404460 0.753877 0.132 Uiso 1 1 calc R . . . .
H39B H -0.178930 0.442800 0.767646 0.132 Uiso 1 1 calc R . . . .
C13 C 0.2327(9) 0.6102(6) 0.4884(3) 0.101(2) Uani 1 1 d . . . . .
C27 C 0.1822(10) 0.0249(6) 0.5914(4) 0.112(2) Uani 1 1 d . . . . .
H27 H 0.138766 -0.035628 0.608647 0.134 Uiso 1 1 calc R . . . .
C16 C 0.2914(10) 0.5160(5) 0.6096(3) 0.110(2) Uani 1 1 d . . . . .
H16 H 0.289114 0.452377 0.641127 0.132 Uiso 1 1 calc R . . . .
C31 C 0.3105(12) 0.1956(6) 0.5368(4) 0.121(3) Uani 1 1 d . . . . .
H31 H 0.360396 0.252819 0.519107 0.145 Uiso 1 1 calc R . . . .
C29 C 0.2591(12) 0.1347(7) 0.4877(4) 0.125(3) Uani 1 1 d . . . . .
C38 C -0.0397(9) 0.4006(7) 0.8710(4) 0.1136(17) Uani 1 1 d . U . . .
H38A H -0.127483 0.444170 0.901083 0.136 Uiso 1 1 calc R . . . .
H38B H -0.049198 0.322543 0.874695 0.136 Uiso 1 1 calc R . . . .
C11 C 0.3378(12) 0.6941(7) 0.5858(4) 0.137(3) Uani 1 1 d . . . . .
H11 H 0.371898 0.756157 0.601199 0.165 Uiso 1 1 calc R . . . .
C34 C 0.6774(10) 0.1484(8) 0.8272(4) 0.136(2) Uani 1 1 d D U . . .
H34A H 0.618651 0.090435 0.819086 0.163 Uiso 1 1 calc R . . . .
H34B H 0.783740 0.108500 0.850685 0.163 Uiso 1 1 calc R . . . .
C40 C -0.0698(11) 0.5614(7) 0.7632(8) 0.193(6) Uani 1 1 d . . . . .
H40A H -0.045742 0.569015 0.711180 0.289 Uiso 1 1 calc GR . . . .
H40B H 0.014980 0.582005 0.791469 0.289 Uiso 1 1 calc GR . . . .
H40C H -0.177595 0.610729 0.772724 0.289 Uiso 1 1 calc GR . . . .
C14 C 0.1755(13) 0.6147(8) 0.4088(4) 0.146(4) Uani 1 1 d . . . . .
H14A H 0.088425 0.683013 0.397641 0.220 Uiso 1 1 calc GR . . . .
H14B H 0.133040 0.549608 0.401753 0.220 Uiso 1 1 calc GR . . . .
H14C H 0.268641 0.614401 0.376444 0.220 Uiso 1 1 calc GR . . . .
C12 C 0.2833(13) 0.6995(6) 0.5163(4) 0.143(4) Uani 1 1 d . . . . .
H12 H 0.278891 0.764980 0.485409 0.172 Uiso 1 1 calc R . . . .
C15 C 0.2387(13) 0.5207(6) 0.5371(4) 0.134(3) Uani 1 1 d . . . . .
H15 H 0.205725 0.458693 0.521066 0.161 Uiso 1 1 calc R . . . .
C36 C 0.7375(11) 0.0952(7) 0.7048(7) 0.165(4) Uani 1 1 d . . . . .
H36A H 0.773100 0.119224 0.656803 0.247 Uiso 1 1 calc GR . . . .
H36B H 0.631542 0.076732 0.699833 0.247 Uiso 1 1 calc GR . . . .
H36C H 0.819680 0.029275 0.725134 0.247 Uiso 1 1 calc GR . . . .
C28 C 0.1965(14) 0.0468(8) 0.5158(4) 0.150(4) Uani 1 1 d . . . . .
H28 H 0.162766 0.000617 0.483341 0.180 Uiso 1 1 calc R . . . .
C30 C 0.2650(17) 0.1588(9) 0.4039(4) 0.201(6) Uani 1 1 d . . . . .
H30A H 0.315010 0.221329 0.392947 0.301 Uiso 1 1 calc GR . . . .
H30B H 0.152980 0.177869 0.383615 0.301 Uiso 1 1 calc GR . . . .
H30C H 0.330753 0.092409 0.382290 0.301 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 2.073(3) . ?
Sn1 O3 2.066(3) . ?
Sn1 O2 2.485(3) . ?
Sn1 O1 2.437(3) . ?
Sn1 C33 2.133(6) . ?
Sn1 C37 2.129(6) . ?
O4 C1 1.340(5) . ?
O3 C17 1.340(5) . ?
O6 C25 1.390(5) . ?
O6 C24 1.355(6) . ?
O5 C9 1.385(5) . ?
O5 C8 1.333(5) . ?
O2 C18 1.244(6) . ?
O1 C2 1.239(5) . ?
C1 C9 1.355(6) . ?
C1 C2 1.431(6) . ?
C25 C17 1.358(6) . ?
C25 C26 1.459(7) . ?
C17 C18 1.442(7) . ?
C9 C10 1.454(6) . ?
C3 C2 1.452(6) . ?
C3 C8 1.394(6) . ?
C3 C4 1.401(7) . ?
C18 C19 1.460(6) . ?
C8 C7 1.416(6) . ?
C26 C32 1.369(7) . ?
C26 C27 1.373(8) . ?
C19 C24 1.368(7) . ?
C19 C20 1.386(7) . ?
C24 C23 1.393(6) . ?
C10 C16 1.369(8) . ?
C10 C11 1.381(7) . ?
C6 C7 1.353(8) . ?
C6 C5 1.427(8) . ?
C4 C5 1.357(7) . ?
C20 C21 1.352(7) . ?
C23 C22 1.376(10) . ?
C33 C34 1.381(9) . ?
C37 C38 1.412(9) . ?
C22 C21 1.352(10) . ?
C35 C34 1.432(10) . ?
C35 C36 1.472(11) . ?
C32 C31 1.395(8) . ?
C39 C38 1.660(10) . ?
C39 C40 1.349(10) . ?
C13 C14 1.506(9) . ?
C13 C12 1.387(10) . ?
C13 C15 1.337(9) . ?
C27 C28 1.380(9) . ?
C16 C15 1.374(9) . ?
C31 C29 1.332(9) . ?
C29 C28 1.364(10) . ?
C29 C30 1.521(9) . ?
C11 C12 1.327(10) . ?

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
O4 Sn1 O2 150.49(12) . . ?
O4 Sn1 O1 72.23(11) . . ?
O4 Sn1 C33 108.4(2) . . ?
O4 Sn1 C37 102.7(2) . . ?
O3 Sn1 O4 79.31(11) . . ?
O3 Sn1 O2 71.63(12) . . ?
O3 Sn1 O1 151.12(12) . . ?
O3 Sn1 C33 101.7(2) . . ?
O3 Sn1 C37 108.3(2) . . ?
O1 Sn1 O2 137.12(11) . . ?
C33 Sn1 O2 83.0(2) . . ?
C33 Sn1 O1 83.1(3) . . ?
C37 Sn1 O2 82.1(2) . . ?
C37 Sn1 O1 83.1(2) . . ?
C37 Sn1 C33 140.0(3) . . ?
C1 O4 Sn1 120.1(3) . . ?
C17 O3 Sn1 121.3(3) . . ?
C24 O6 C25 120.6(4) . . ?
C8 O5 C9 121.2(3) . . ?
C18 O2 Sn1 109.2(3) . . ?
C2 O1 Sn1 109.6(3) . . ?
O4 C1 C9 121.4(4) . . ?
O4 C1 C2 117.1(4) . . ?
C9 C1 C2 121.4(4) . . ?
O6 C25 C26 110.9(4) . . ?
C17 C25 O6 120.3(4) . . ?
C17 C25 C26 128.8(4) . . ?
O3 C17 C25 121.6(4) . . ?
O3 C17 C18 117.6(4) . . ?
C25 C17 C18 120.9(4) . . ?
O5 C9 C10 111.5(3) . . ?
C1 C9 O5 119.7(4) . . ?
C1 C9 C10 128.8(4) . . ?
C8 C3 C2 117.2(4) . . ?
C8 C3 C4 119.2(4) . . ?
C4 C3 C2 123.5(4) . . ?
O1 C2 C1 120.5(4) . . ?
O1 C2 C3 122.2(4) . . ?
C1 C2 C3 117.3(4) . . ?
O2 C18 C17 119.9(4) . . ?
O2 C18 C19 123.2(5) . . ?
C17 C18 C19 116.9(4) . . ?
O5 C8 C3 122.9(4) . . ?
O5 C8 C7 116.6(4) . . ?
C3 C8 C7 120.5(5) . . ?
C32 C26 C25 121.8(4) . . ?
C32 C26 C27 116.5(5) . . ?
C27 C26 C25 121.6(5) . . ?
C24 C19 C18 118.5(5) . . ?
C24 C19 C20 119.3(4) . . ?
C20 C19 C18 122.3(5) . . ?
O6 C24 C19 122.8(4) . . ?
O6 C24 C23 116.2(5) . . ?
C19 C24 C23 121.0(5) . . ?
C16 C10 C9 123.9(4) . . ?
C16 C10 C11 113.7(5) . . ?
C11 C10 C9 122.3(5) . . ?
C7 C6 C5 120.8(5) . . ?
C6 C7 C8 119.0(5) . . ?
C5 C4 C3 120.5(5) . . ?
C21 C20 C19 119.9(6) . . ?
C4 C5 C6 119.9(5) . . ?
C22 C23 C24 117.6(6) . . ?
C34 C33 Sn1 116.7(5) . . ?
C38 C37 Sn1 120.2(5) . . ?
C21 C22 C23 121.4(5) . . ?
C20 C21 C22 120.8(6) . . ?
C34 C35 C36 108.9(8) . . ?
C26 C32 C31 120.0(5) . . ?
C40 C39 C38 120.8(8) . . ?
C12 C13 C14 121.8(6) . . ?
C15 C13 C14 123.0(7) . . ?
C15 C13 C12 115.2(6) . . ?
C26 C27 C28 122.0(6) . . ?
C10 C16 C15 122.0(6) . . ?
C29 C31 C32 123.4(6) . . ?
C31 C29 C28 116.7(6) . . ?
C31 C29 C30 123.9(7) . . ?
C28 C29 C30 119.4(7) . . ?
C37 C38 C39 113.8(6) . . ?
C12 C11 C10 124.1(7) . . ?
C33 C34 C35 128.3(8) . . ?
C11 C12 C13 121.7(6) . . ?
C13 C15 C16 123.2(7) . . ?
C29 C28 C27 121.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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_var-sn2
_database_code_depnum_ccdc_archive 'CCDC 2000497'
loop_
_audit_author_name
_audit_author_address
'Keshav Kumar'
;Panjab University
India
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_var-sn2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
_audit_creation_date             2020-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C34 H32 O8 Sn'
_chemical_formula_sum            'C34 H32 O8 Sn'
_chemical_formula_weight         687.28
_chemical_oxdiff_formula         'Sn C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4660(2)
_cell_length_b                   16.2902(4)
_cell_length_c                   19.8338(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.453(2)
_cell_angle_gamma                90
_cell_volume                     3025.21(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9040
_cell_measurement_theta_min      3.2450
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.885
_exptl_transmission_factor_min   0.769
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_min         3.251
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -31.00   0.50   20.00    --   -9.79 -60.00 -24.00   50
  2  ω    -12.00  13.00   0.50   20.00    --   -9.79  60.00 115.00   50
  3  ω    -53.00  15.00   0.50   20.00    --   10.07 -60.00 -24.00  136
  4  ω      8.00  33.00   0.50   20.00    --   10.07  60.00 115.00   50
  5  ω    -48.00 -22.00   0.50   20.00    --   -9.79 125.00  90.00   52
  6  ω    -61.00  -6.00   0.50   20.00    --   -9.79 -38.00-180.00  110
  7  ω    -58.00  -3.00   0.50   20.00    --   -9.79 125.00 -90.00  110
  8  ω    -22.00  37.00   0.50   20.00    --   -9.79  19.00 -90.00  118
  9  ω      4.00  75.00   0.50   20.00    --   10.07  77.00 120.00  142
 10  ω      3.00  41.00   0.50   20.00    --   10.07-125.00 -30.00   76
 11  ω    -18.00  24.00   0.50   20.00    --   10.07 -99.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0651103000
_diffrn_orient_matrix_UB_12      0.0216803000
_diffrn_orient_matrix_UB_13      0.0086147000
_diffrn_orient_matrix_UB_21      -0.0304472000
_diffrn_orient_matrix_UB_22      0.0226905000
_diffrn_orient_matrix_UB_23      0.0248001000
_diffrn_orient_matrix_UB_31      0.0239299000
_diffrn_orient_matrix_UB_32      -0.0301619000
_diffrn_orient_matrix_UB_33      0.0248689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             6420
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6420
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C8, O5, C10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24, O6, C22
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C29(H29A,H29B), C34(H34A,H34B), C30(H30A,H30B), C35(H35A,
 H35B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C7(H7), C4(H4), C5(H5), C27(H27), C6(H6), C12(H12), C21(H21),
 C18(H18), C20(H20), C28(H28), C13(H13), C19(H19), C14(H14)
3.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.32971(3) 0.27086(2) 0.39868(2) 0.06227(15) Uani 1 1 d . . . . .
O4 O 0.4972(3) 0.33479(16) 0.45462(12) 0.0685(7) Uani 1 1 d . . . . .
O5 O 0.6861(3) 0.52644(15) 0.45324(12) 0.0623(6) Uani 1 1 d . U . . .
O6 O 0.3030(3) -0.01146(15) 0.53532(12) 0.0646(7) Uani 1 1 d . U . . .
O3 O 0.3949(3) 0.18806(15) 0.47598(12) 0.0689(7) Uani 1 1 d . . . . .
O1 O 0.3444(3) 0.41102(17) 0.34592(13) 0.0765(8) Uani 1 1 d . . . . .
O2 O 0.1868(3) 0.14285(16) 0.37582(13) 0.0777(8) Uani 1 1 d . . . . .
O7 O 0.4966(3) 0.02245(18) 0.63901(14) 0.0810(8) Uani 1 1 d . . . . .
O8 O 0.8625(3) 0.45919(18) 0.54903(17) 0.0939(10) Uani 1 1 d . . . . .
C1 C 0.5322(4) 0.4097(2) 0.43573(17) 0.0569(9) Uani 1 1 d . . . . .
C2 C 0.4475(4) 0.4482(2) 0.37880(18) 0.0595(10) Uani 1 1 d . . . . .
C25 C 0.4778(4) 0.0781(2) 0.58752(18) 0.0585(9) Uani 1 1 d . . . . .
C8 C 0.6059(4) 0.5661(2) 0.40066(18) 0.0584(9) Uani 1 1 d . U . . .
C10 C 0.6479(4) 0.4487(2) 0.46894(17) 0.0554(9) Uani 1 1 d . U . . .
C11 C 0.7471(4) 0.4133(2) 0.52351(19) 0.0609(10) Uani 1 1 d . . . . .
C17 C 0.1522(4) 0.0149(2) 0.42952(19) 0.0604(10) Uani 1 1 d . . . . .
C24 C 0.3688(4) 0.0624(2) 0.53125(18) 0.0550(9) Uani 1 1 d . U . . .
C22 C 0.1953(4) -0.0343(2) 0.48547(19) 0.0614(10) Uani 1 1 d . U . . .
C3 C 0.4901(4) 0.5301(2) 0.36197(18) 0.0580(10) Uani 1 1 d . . . . .
C16 C 0.2204(4) 0.0940(2) 0.42407(19) 0.0603(10) Uani 1 1 d . . . . .
C26 C 0.5707(5) 0.1397(3) 0.6022(2) 0.0772(12) Uani 1 1 d . . . . .
H26 H 0.580397 0.185807 0.575601 0.093 Uiso 1 1 calc R . . . .
C7 C 0.6481(5) 0.6464(2) 0.3887(2) 0.0718(11) Uani 1 1 d . . . . .
H7 H 0.725765 0.670230 0.415830 0.086 Uiso 1 1 calc R . . . .
C15 C 0.3314(4) 0.1158(2) 0.47844(18) 0.0584(9) Uani 1 1 d . . . . .
C4 C 0.4174(4) 0.5766(3) 0.3081(2) 0.0707(11) Uani 1 1 d . . . . .
H4 H 0.339581 0.553649 0.280391 0.085 Uiso 1 1 calc R . . . .
C5 C 0.4581(5) 0.6542(3) 0.2955(2) 0.0808(13) Uani 1 1 d . . . . .
H5 H 0.408615 0.683850 0.259529 0.097 Uiso 1 1 calc R . . . .
C27 C 0.6519(5) 0.1209(3) 0.6666(2) 0.0814(13) Uani 1 1 d . . . . .
H27 H 0.725452 0.152065 0.690146 0.098 Uiso 1 1 calc R . . . .
C6 C 0.5723(5) 0.6888(3) 0.3360(2) 0.0760(12) Uani 1 1 d . . . . .
H6 H 0.598775 0.742327 0.327373 0.091 Uiso 1 1 calc R . . . .
C12 C 0.7548(5) 0.3408(3) 0.5555(2) 0.0746(12) Uani 1 1 d . . . . .
H12 H 0.689644 0.297954 0.547025 0.090 Uiso 1 1 calc R . . . .
C21 C 0.1309(5) -0.1085(3) 0.4934(2) 0.0738(12) Uani 1 1 d . . . . .
H21 H 0.161038 -0.140627 0.531597 0.089 Uiso 1 1 calc R . . . .
C33 C 0.1354(4) 0.3187(3) 0.4216(2) 0.0761(11) Uani 1 1 d . U . . .
H33A H 0.093214 0.280180 0.450102 0.091 Uiso 1 1 calc R . . . .
H33B H 0.153494 0.369644 0.446701 0.091 Uiso 1 1 calc R . . . .
C18 C 0.0409(4) -0.0131(3) 0.3804(2) 0.0726(11) Uani 1 1 d . . . . .
H18 H 0.010217 0.019036 0.342315 0.087 Uiso 1 1 calc R . . . .
C20 C 0.0223(5) -0.1350(3) 0.4452(3) 0.0879(14) Uani 1 1 d . . . . .
H20 H -0.021438 -0.185196 0.450642 0.105 Uiso 1 1 calc R . . . .
C28 C 0.6030(5) 0.0516(3) 0.6861(2) 0.0887(14) Uani 1 1 d . . . . .
H28 H 0.636627 0.025467 0.727022 0.106 Uiso 1 1 calc R . . . .
C13 C 0.8778(5) 0.3407(3) 0.6038(2) 0.0882(14) Uani 1 1 d . . . . .
H13 H 0.909894 0.298592 0.633801 0.106 Uiso 1 1 calc R . . . .
C19 C -0.0230(5) -0.0873(3) 0.3880(2) 0.0826(13) Uani 1 1 d . . . . .
H19 H -0.096364 -0.105577 0.355060 0.099 Uiso 1 1 calc R . . . .
C29 C 0.4248(5) 0.2310(3) 0.3131(2) 0.0835(14) Uani 1 1 d . . . . .
H29A H 0.359274 0.194743 0.285094 0.100 Uiso 1 1 calc R . . . .
H29B H 0.442264 0.278194 0.285659 0.100 Uiso 1 1 calc R . . . .
C34 C 0.0273(5) 0.3352(3) 0.3537(2) 0.0976(14) Uani 1 1 d . U . . .
H34A H 0.069551 0.374624 0.325972 0.117 Uiso 1 1 calc R . . . .
H34B H 0.012857 0.284436 0.328056 0.117 Uiso 1 1 calc R . . . .
C30 C 0.5604(5) 0.1876(3) 0.3348(2) 0.0935(14) Uani 1 1 d . . . . .
H30A H 0.544554 0.144447 0.366514 0.112 Uiso 1 1 calc R . . . .
H30B H 0.628982 0.225789 0.358525 0.112 Uiso 1 1 calc R . . . .
C14 C 0.9391(6) 0.4123(3) 0.5982(3) 0.1067(18) Uani 1 1 d . . . . .
H14 H 1.023970 0.428715 0.624445 0.128 Uiso 1 1 calc R . . . .
C35 C -0.1093(5) 0.3657(3) 0.3661(3) 0.1095(15) Uani 1 1 d . U . . .
H35A H -0.095943 0.415186 0.393555 0.131 Uiso 1 1 calc R . . . .
H35B H -0.155698 0.325086 0.391102 0.131 Uiso 1 1 calc R . . . .
C31 C 0.6232(5) 0.1498(4) 0.2751(2) 0.1043(16) Uani 1 1 d . . . . .
H31A H 0.553247 0.113169 0.250246 0.125 Uiso 1 1 calc R . . . .
H31B H 0.642485 0.193186 0.244170 0.125 Uiso 1 1 calc R . . . .
C36 C -0.2030(6) 0.3845(4) 0.2988(3) 0.137(2) Uani 1 1 d . U . . .
H36A H -0.209366 0.336739 0.270174 0.205 Uiso 1 1 calc GR . . . .
H36B H -0.161989 0.428970 0.276457 0.205 Uiso 1 1 calc GR . . . .
H36C H -0.296816 0.399730 0.307240 0.205 Uiso 1 1 calc GR . . . .
C32 C 0.7560(6) 0.1038(4) 0.2970(3) 0.128(2) Uani 1 1 d . . . . .
H32A H 0.793482 0.083776 0.257689 0.192 Uiso 1 1 calc GR . . . .
H32B H 0.736238 0.058247 0.324929 0.192 Uiso 1 1 calc GR . . . .
H32C H 0.824837 0.139261 0.322750 0.192 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 2.076(2) . ?
Sn1 O3 2.067(2) . ?
Sn1 O1 2.524(3) . ?
Sn1 O2 2.491(2) . ?
Sn1 C33 2.107(4) . ?
Sn1 C29 2.136(5) . ?
O4 C1 1.333(4) . ?
O5 C8 1.360(4) . ?
O5 C10 1.366(4) . ?
O6 C24 1.363(4) . ?
O6 C22 1.363(4) . ?
O3 C15 1.326(4) . ?
O1 C2 1.249(4) . ?
O2 C16 1.249(4) . ?
O7 C25 1.358(4) . ?
O7 C28 1.355(5) . ?
O8 C11 1.358(4) . ?
O8 C14 1.361(5) . ?
C1 C2 1.430(5) . ?
C1 C10 1.351(5) . ?
C2 C3 1.447(5) . ?
C25 C24 1.427(5) . ?
C25 C26 1.338(5) . ?
C8 C3 1.374(5) . ?
C8 C7 1.398(5) . ?
C10 C11 1.444(5) . ?
C11 C12 1.339(5) . ?
C17 C22 1.381(5) . ?
C17 C16 1.453(5) . ?
C17 C18 1.401(5) . ?
C24 C15 1.367(5) . ?
C22 C21 1.373(5) . ?
C3 C4 1.405(5) . ?
C16 C15 1.435(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.424(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.300(6) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.394(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.368(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.589(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(6) . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.314(6) . ?
C19 H19 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.473(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.440(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.530(6) . ?
C14 H14 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.522(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.474(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 O1 71.56(9) . . ?
O4 Sn1 O2 150.32(9) . . ?
O4 Sn1 C33 108.73(14) . . ?
O4 Sn1 C29 101.50(15) . . ?
O3 Sn1 O4 79.04(9) . . ?
O3 Sn1 O1 150.38(9) . . ?
O3 Sn1 O2 71.55(9) . . ?
O3 Sn1 C33 104.86(14) . . ?
O3 Sn1 C29 106.04(14) . . ?
O2 Sn1 O1 138.02(8) . . ?
C33 Sn1 O1 81.81(13) . . ?
C33 Sn1 O2 83.17(13) . . ?
C33 Sn1 C29 140.06(17) . . ?
C29 Sn1 O1 83.70(14) . . ?
C29 Sn1 O2 83.22(15) . . ?
C1 O4 Sn1 120.7(2) . . ?
C8 O5 C10 118.6(3) . . ?
C24 O6 C22 119.9(3) . . ?
C15 O3 Sn1 121.3(2) . . ?
C2 O1 Sn1 108.0(2) . . ?
C16 O2 Sn1 108.9(2) . . ?
C28 O7 C25 106.7(3) . . ?
C11 O8 C14 105.8(3) . . ?
O4 C1 C2 119.3(3) . . ?
O4 C1 C10 120.7(3) . . ?
C10 C1 C2 119.9(3) . . ?
O1 C2 C1 120.3(3) . . ?
O1 C2 C3 123.4(3) . . ?
C1 C2 C3 116.4(3) . . ?
O7 C25 C24 117.9(4) . . ?
C26 C25 O7 109.1(3) . . ?
C26 C25 C24 132.9(4) . . ?
O5 C8 C3 122.4(3) . . ?
O5 C8 C7 115.7(3) . . ?
C3 C8 C7 121.9(4) . . ?
O5 C10 C11 112.1(3) . . ?
C1 C10 O5 123.2(3) . . ?
C1 C10 C11 124.7(3) . . ?
O8 C11 C10 117.3(3) . . ?
C12 C11 O8 108.9(3) . . ?
C12 C11 C10 133.7(4) . . ?
C22 C17 C16 119.5(3) . . ?
C22 C17 C18 118.2(4) . . ?
C18 C17 C16 122.3(4) . . ?
O6 C24 C25 113.3(3) . . ?
O6 C24 C15 122.5(3) . . ?
C15 C24 C25 124.2(3) . . ?
O6 C22 C17 121.7(3) . . ?
O6 C22 C21 117.0(4) . . ?
C21 C22 C17 121.3(4) . . ?
C8 C3 C2 119.4(3) . . ?
C8 C3 C4 117.1(4) . . ?
C4 C3 C2 123.4(4) . . ?
O2 C16 C17 123.8(3) . . ?
O2 C16 C15 119.6(3) . . ?
C15 C16 C17 116.6(3) . . ?
C25 C26 H26 126.7 . . ?
C25 C26 C27 106.5(4) . . ?
C27 C26 H26 126.7 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 H7 120.9 . . ?
O3 C15 C24 121.7(3) . . ?
O3 C15 C16 118.5(3) . . ?
C24 C15 C16 119.8(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C26 C27 H27 126.7 . . ?
C28 C27 C26 106.6(4) . . ?
C28 C27 H27 126.7 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 107.9(4) . . ?
C13 C12 H12 126.0 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
Sn1 C33 H33A 109.5 . . ?
Sn1 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 Sn1 110.7(3) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
O7 C28 H28 124.4 . . ?
C27 C28 O7 111.1(4) . . ?
C27 C28 H28 124.4 . . ?
C12 C13 H13 127.0 . . ?
C14 C13 C12 106.0(4) . . ?
C14 C13 H13 127.0 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
Sn1 C29 H29A 109.3 . . ?
Sn1 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 Sn1 111.4(3) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.4(4) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 112.9(4) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
O8 C14 H14 124.4 . . ?
C13 C14 O8 111.3(4) . . ?
C13 C14 H14 124.4 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C34 C35 C36 110.0(5) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C30 112.8(4) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.679
