# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_mo_noor6a
_audit_block_doi                 10.5517/ccdc.csd.cc25sswn
_database_code_depnum_ccdc_archive 'CCDC 2019832'
loop_
_audit_author_name
_audit_author_address
'Saeed Khan'
;Quaid i Azam University
Pakistan
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H38 O4 Sn'
_chemical_formula_sum            'C22 H38 O4 Sn'
_chemical_formula_weight         485.21

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   26.639(3)
_cell_length_b                   10.7495(11)
_cell_length_c                   16.3176(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.1189(16)
_cell_angle_gamma                90
_cell_volume                     4625.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.85

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Mo X-Ray Tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            60460
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         30.907
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13595
_reflns_number_gt                11150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+24.8189P] 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         13595
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_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 0.49664(2) 0.45877(2) 0.29255(2) 0.01684(7) Uani 1 1 d . . . . .
O1 O 0.51829(10) 0.6135(2) 0.37582(18) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.51769(11) 0.7644(3) 0.28187(18) 0.0209(6) Uani 1 1 d . . . . .
O3 O 0.75441(11) 0.6396(3) 0.5463(2) 0.0296(7) Uani 1 1 d . . . . .
O4 O 0.74257(11) 0.8137(3) 0.4372(2) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.51498(14) 0.3385(4) 0.3962(2) 0.0198(7) Uani 1 1 d . . . . .
H1A H 0.5114 0.3851 0.4474 0.024 Uiso 1 1 calc R U . . .
H1B H 0.4904 0.2689 0.3917 0.024 Uiso 1 1 calc R U . . .
C2 C 0.56840(15) 0.2856(4) 0.4033(3) 0.0225(8) Uani 1 1 d . . . . .
H2A H 0.5930 0.3547 0.4139 0.027 Uiso 1 1 calc R U . . .
H2B H 0.5731 0.2473 0.3497 0.027 Uiso 1 1 calc R U . . .
C3 C 0.58005(16) 0.1890(4) 0.4714(3) 0.0246(8) Uani 1 1 d . . . . .
H3A H 0.5547 0.1211 0.4622 0.030 Uiso 1 1 calc R U . . .
H3B H 0.5770 0.2279 0.5255 0.030 Uiso 1 1 calc R U . . .
C4 C 0.63300(18) 0.1342(5) 0.4743(3) 0.0321(10) Uani 1 1 d . . . . .
H4A H 0.6363 0.0961 0.4208 0.048 Uiso 1 1 calc R U . . .
H4B H 0.6385 0.0709 0.5179 0.048 Uiso 1 1 calc R U . . .
H4C H 0.6583 0.2004 0.4861 0.048 Uiso 1 1 calc R U . . .
C5 C 0.41800(15) 0.5051(4) 0.2585(3) 0.0225(8) Uani 1 1 d . . . . .
H5A H 0.4125 0.5277 0.1991 0.027 Uiso 1 1 calc R U . . .
H5B H 0.3976 0.4297 0.2650 0.027 Uiso 1 1 calc R U . . .
C6 C 0.39795(14) 0.6104(4) 0.3071(3) 0.0212(8) Uani 1 1 d . . . . .
H6A H 0.4195 0.6848 0.3041 0.025 Uiso 1 1 calc R U . . .
H6B H 0.4004 0.5857 0.3660 0.025 Uiso 1 1 calc R U . . .
C7 C 0.34283(15) 0.6438(4) 0.2748(3) 0.0254(8) Uani 1 1 d . . . . .
H7A H 0.3406 0.6727 0.2168 0.031 Uiso 1 1 calc R U . . .
H7B H 0.3215 0.5684 0.2752 0.031 Uiso 1 1 calc R U . . .
C8 C 0.32216(17) 0.7448(5) 0.3263(3) 0.0327(10) Uani 1 1 d . . . . .
H8A H 0.3201 0.7129 0.3819 0.049 Uiso 1 1 calc R U . . .
H8B H 0.2883 0.7695 0.2999 0.049 Uiso 1 1 calc R U . . .
H8C H 0.3448 0.8171 0.3301 0.049 Uiso 1 1 calc R U . . .
C9 C 0.54846(15) 0.5027(4) 0.2080(3) 0.0235(8) Uani 1 1 d . . . . .
H9A H 0.5514 0.4292 0.1724 0.028 Uiso 1 1 calc R U . . .
H9B H 0.5338 0.5712 0.1717 0.028 Uiso 1 1 calc R U . . .
C10 C 0.60162(15) 0.5408(4) 0.2469(3) 0.0233(8) Uani 1 1 d . . . . .
H10A H 0.5991 0.5947 0.2954 0.028 Uiso 1 1 calc R U . . .
H10B H 0.6209 0.4654 0.2670 0.028 Uiso 1 1 calc R U . . .
C11 C 0.63039(17) 0.6099(5) 0.1868(3) 0.0292(9) Uani 1 1 d . . . . .
H11A H 0.6109 0.6850 0.1668 0.035 Uiso 1 1 calc R U . . .
H11B H 0.6327 0.5558 0.1384 0.035 Uiso 1 1 calc R U . . .
C12 C 0.68370(17) 0.6490(5) 0.2243(3) 0.0335(10) Uani 1 1 d . . . . .
H12A H 0.6820 0.6990 0.2740 0.050 Uiso 1 1 calc R U . . .
H12B H 0.6990 0.6985 0.1838 0.050 Uiso 1 1 calc R U . . .
H12C H 0.7044 0.5748 0.2390 0.050 Uiso 1 1 calc R U . . .
C13 C 0.52778(13) 0.7242(3) 0.3536(2) 0.0169(7) Uani 1 1 d . . . . .
C14 C 0.55482(13) 0.8049(3) 0.4234(2) 0.0179(7) Uani 1 1 d . . . . .
H14A H 0.5581 0.8906 0.4026 0.021 Uiso 1 1 calc R U . . .
H14B H 0.5340 0.8084 0.4691 0.021 Uiso 1 1 calc R U . . .
C15 C 0.60740(14) 0.7553(4) 0.4568(2) 0.0179(7) Uani 1 1 d . . . . .
C16 C 0.61395(15) 0.6582(4) 0.5123(3) 0.0228(8) Uani 1 1 d . . . . .
H16 H 0.5852 0.6193 0.5295 0.027 Uiso 1 1 calc R U . . .
C17 C 0.66273(16) 0.6162(4) 0.5435(3) 0.0244(8) Uani 1 1 d . . . . .
H17 H 0.6667 0.5493 0.5820 0.029 Uiso 1 1 calc R U . . .
C18 C 0.70512(15) 0.6710(4) 0.5189(3) 0.0220(8) Uani 1 1 d . . . . .
C19 C 0.69871(15) 0.7678(4) 0.4606(3) 0.0230(8) Uani 1 1 d . . . . .
C20 C 0.65027(15) 0.8089(4) 0.4301(3) 0.0211(7) Uani 1 1 d . . . . .
H20 H 0.6461 0.8744 0.3905 0.025 Uiso 1 1 calc R U . . .
C21 C 0.76244(17) 0.5431(5) 0.6067(3) 0.0316(10) Uani 1 1 d . . . . .
H21A H 0.7479 0.5678 0.6562 0.047 Uiso 1 1 calc R U . . .
H21B H 0.7989 0.5285 0.6215 0.047 Uiso 1 1 calc R U . . .
H21C H 0.7460 0.4665 0.5839 0.047 Uiso 1 1 calc R U . . .
C22 C 0.73813(18) 0.9195(5) 0.3839(4) 0.0365(11) Uani 1 1 d . . . . .
H22A H 0.7177 0.8976 0.3311 0.055 Uiso 1 1 calc R U . . .
H22B H 0.7720 0.9459 0.3739 0.055 Uiso 1 1 calc R U . . .
H22C H 0.7217 0.9875 0.4100 0.055 Uiso 1 1 calc R U . . .
Sn2 Sn 0.99902(2) 0.51789(3) 0.70970(2) 0.02168(8) Uani 1 1 d . . . . .
O5 O 0.97735(11) 0.3686(3) 0.6225(2) 0.0248(6) Uani 1 1 d . . . . .
O6 O 0.98953(11) 0.2116(3) 0.71152(19) 0.0237(6) Uani 1 1 d . . . . .
O7 O 0.74490(11) 0.3277(3) 0.4481(2) 0.0312(7) Uani 1 1 d . . . . .
O8 O 0.75748(11) 0.1371(3) 0.5430(2) 0.0311(7) Uani 1 1 d . . . . .
C23 C 1.07715(16) 0.4698(4) 0.7481(3) 0.0269(9) Uani 1 1 d . . . . .
H23A H 1.0967 0.5469 0.7630 0.032 Uiso 1 1 calc R U . . .
H23B H 1.0795 0.4173 0.7983 0.032 Uiso 1 1 calc R U . . .
C24 C 1.10123(16) 0.4005(5) 0.6819(3) 0.0320(10) Uani 1 1 d . . . . .
H24A H 1.0949 0.4479 0.6295 0.038 Uiso 1 1 calc R U . . .
H24B H 1.0845 0.3185 0.6723 0.038 Uiso 1 1 calc R U . . .
C25 C 1.15855(18) 0.3801(5) 0.7043(4) 0.0365(11) Uani 1 1 d . . . . .
H25A H 1.1726 0.3545 0.6539 0.044 Uiso 1 1 calc R U . . .
H25B H 1.1746 0.4602 0.7232 0.044 Uiso 1 1 calc R U . . .
C26 C 1.1724(2) 0.2860(5) 0.7692(4) 0.0467(14) Uani 1 1 d . . . . .
H26A H 1.1617 0.3144 0.8211 0.070 Uiso 1 1 calc R U . . .
H26B H 1.2092 0.2737 0.7772 0.070 Uiso 1 1 calc R U . . .
H26C H 1.1554 0.2073 0.7523 0.070 Uiso 1 1 calc R U . . .
C27 C 0.94070(17) 0.4895(4) 0.7854(3) 0.0287(9) Uani 1 1 d . . . . .
H27A H 0.9567 0.4553 0.8391 0.034 Uiso 1 1 calc R U . . .
H27B H 0.9264 0.5718 0.7966 0.034 Uiso 1 1 calc R U . . .
C28 C 0.89698(16) 0.4046(5) 0.7517(3) 0.0290(9) Uani 1 1 d . . . . .
H28A H 0.8839 0.4304 0.6944 0.035 Uiso 1 1 calc R U . . .
H28B H 0.9099 0.3185 0.7494 0.035 Uiso 1 1 calc R U . . .
C29 C 0.85367(17) 0.4053(5) 0.8025(3) 0.0315(10) Uani 1 1 d . . . . .
H29A H 0.8669 0.3817 0.8602 0.038 Uiso 1 1 calc R U . . .
H29B H 0.8401 0.4910 0.8036 0.038 Uiso 1 1 calc R U . . .
C30 C 0.81097(17) 0.3186(5) 0.7703(3) 0.0333(10) Uani 1 1 d . . . . .
H30A H 0.7983 0.3396 0.7126 0.050 Uiso 1 1 calc R U . . .
H30B H 0.7835 0.3271 0.8040 0.050 Uiso 1 1 calc R U . . .
H30C H 0.8234 0.2326 0.7733 0.050 Uiso 1 1 calc R U . . .
C31 C 0.98789(15) 0.6432(4) 0.6082(3) 0.0248(8) Uani 1 1 d . . . . .
H31A H 1.0095 0.7174 0.6219 0.030 Uiso 1 1 calc R U . . .
H31B H 0.9991 0.6026 0.5595 0.030 Uiso 1 1 calc R U . . .
C32 C 0.93291(16) 0.6853(4) 0.5854(3) 0.0267(9) Uani 1 1 d . . . . .
H32A H 0.9118 0.6125 0.5657 0.032 Uiso 1 1 calc R U . . .
H32B H 0.9204 0.7178 0.6356 0.032 Uiso 1 1 calc R U . . .
C33 C 0.92646(19) 0.7857(5) 0.5184(3) 0.0324(10) Uani 1 1 d . . . . .
H33A H 0.9471 0.8591 0.5385 0.039 Uiso 1 1 calc R U . . .
H33B H 0.9395 0.7538 0.4686 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8720(2) 0.8257(6) 0.4949(4) 0.0521(16) Uani 1 1 d . . . . .
H34A H 0.8514 0.7536 0.4746 0.078 Uiso 1 1 calc R U . . .
H34B H 0.8700 0.8890 0.4514 0.078 Uiso 1 1 calc R U . . .
H34C H 0.8592 0.8603 0.5436 0.078 Uiso 1 1 calc R U . . .
C35 C 0.97272(14) 0.2548(4) 0.6423(3) 0.0213(8) Uani 1 1 d . . . . .
C36 C 0.94501(15) 0.1725(4) 0.5742(3) 0.0236(8) Uani 1 1 d . . . . .
H36A H 0.9654 0.1674 0.5281 0.028 Uiso 1 1 calc R U . . .
H36B H 0.9422 0.0874 0.5964 0.028 Uiso 1 1 calc R U . . .
C37 C 0.89230(15) 0.2195(4) 0.5408(3) 0.0228(8) Uani 1 1 d . . . . .
C38 C 0.88508(16) 0.3237(4) 0.4909(3) 0.0272(9) Uani 1 1 d . . . . .
H38 H 0.9136 0.3689 0.4781 0.033 Uiso 1 1 calc R U . . .
C39 C 0.83612(16) 0.3633(4) 0.4591(3) 0.0282(9) Uani 1 1 d . . . . .
H39 H 0.8316 0.4350 0.4248 0.034 Uiso 1 1 calc R U . . .
C40 C 0.79442(15) 0.2985(4) 0.4773(3) 0.0255(8) Uani 1 1 d . . . . .
C41 C 0.80119(15) 0.1938(4) 0.5285(3) 0.0246(8) Uani 1 1 d . . . . .
C42 C 0.84983(15) 0.1552(4) 0.5602(3) 0.0244(8) Uani 1 1 d . . . . .
H42 H 0.8543 0.0844 0.5953 0.029 Uiso 1 1 calc R U . . .
C43 C 0.73618(18) 0.4266(5) 0.3898(3) 0.0339(10) Uani 1 1 d . . . . .
H43A H 0.7506 0.5037 0.4151 0.051 Uiso 1 1 calc R U . . .
H43B H 0.6996 0.4372 0.3732 0.051 Uiso 1 1 calc R U . . .
H43C H 0.7523 0.4070 0.3410 0.051 Uiso 1 1 calc R U . . .
C44 C 0.76216(17) 0.0294(5) 0.5946(3) 0.0339(11) Uani 1 1 d . . . . .
H44A H 0.7811 -0.0349 0.5695 0.051 Uiso 1 1 calc R U . . .
H44B H 0.7283 -0.0021 0.6005 0.051 Uiso 1 1 calc R U . . .
H44C H 0.7802 0.0512 0.6493 0.051 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 C1 2.130(4) . ?
Sn1 C9 2.138(4) . ?
Sn1 C5 2.148(4) . ?
Sn1 O1 2.173(3) . ?
Sn1 O2 2.420(3) 2_645 ?
O1 C13 1.280(5) . ?
O2 C13 1.241(5) . ?
O2 Sn1 2.420(3) 2_655 ?
O3 C18 1.368(5) . ?
O3 C21 1.426(5) . ?
O4 C19 1.371(5) . ?
O4 C22 1.426(6) . ?
C1 C2 1.522(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.522(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.521(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.531(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.524(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(5) . ?
C14 C15 1.526(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.377(6) . ?
C15 C20 1.403(5) . ?
C16 C17 1.402(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(6) . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Sn2 C31 2.122(4) . ?
Sn2 C27 2.139(5) . ?
Sn2 C23 2.150(4) . ?
Sn2 O5 2.168(3) . ?
Sn2 O6 2.443(3) 2_756 ?
O5 C35 1.276(5) . ?
O6 C35 1.245(5) . ?
O6 Sn2 2.443(3) 2_746 ?
O7 C40 1.374(5) . ?
O7 C43 1.423(6) . ?
O8 C41 1.365(5) . ?
O8 C44 1.426(6) . ?
C23 C24 1.526(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.535(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.472(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.513(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.507(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.528(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.510(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.526(6) . ?
C36 C37 1.519(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.382(6) . ?
C37 C42 1.400(6) . ?
C38 C39 1.400(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C41 C42 1.389(5) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C1 Sn1 C9 123.35(16) . . ?
C1 Sn1 C5 116.86(16) . . ?
C9 Sn1 C5 118.49(17) . . ?
C1 Sn1 O1 87.54(13) . . ?
C9 Sn1 O1 95.51(14) . . ?
C5 Sn1 O1 98.47(13) . . ?
C1 Sn1 O2 82.92(13) . 2_645 ?
C9 Sn1 O2 86.40(13) . 2_645 ?
C5 Sn1 O2 89.51(13) . 2_645 ?
O1 Sn1 O2 169.62(10) . 2_645 ?
C13 O1 Sn1 125.4(3) . . ?
C13 O2 Sn1 140.5(3) . 2_655 ?
C18 O3 C21 116.6(3) . . ?
C19 O4 C22 117.1(3) . . ?
C2 C1 Sn1 113.2(3) . . ?
C2 C1 H1A 108.9 . . ?
Sn1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
Sn1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 113.8(3) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 112.3(4) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn1 116.0(3) . . ?
C6 C5 H5A 108.3 . . ?
Sn1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
Sn1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 112.7(3) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 112.4(4) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Sn1 115.9(3) . . ?
C10 C9 H9A 108.3 . . ?
Sn1 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
Sn1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 112.7(4) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 113.7(4) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 124.5(4) . . ?
O2 C13 C14 121.4(3) . . ?
O1 C13 C14 114.0(3) . . ?
C15 C14 C13 112.3(3) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.9(4) . . ?
C16 C15 C14 121.6(3) . . ?
C20 C15 C14 119.5(3) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O3 C18 C17 125.8(4) . . ?
O3 C18 C19 115.0(4) . . ?
C17 C18 C19 119.1(4) . . ?
O4 C19 C20 124.8(4) . . ?
O4 C19 C18 115.4(4) . . ?
C20 C19 C18 119.8(4) . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 Sn2 C27 120.55(18) . . ?
C31 Sn2 C23 113.74(17) . . ?
C27 Sn2 C23 123.34(18) . . ?
C31 Sn2 O5 87.87(15) . . ?
C27 Sn2 O5 97.22(15) . . ?
C23 Sn2 O5 99.81(15) . . ?
C31 Sn2 O6 82.13(14) . 2_756 ?
C27 Sn2 O6 82.22(15) . 2_756 ?
C23 Sn2 O6 90.44(14) . 2_756 ?
O5 Sn2 O6 167.92(10) . 2_756 ?
C35 O5 Sn2 124.7(3) . . ?
C35 O6 Sn2 142.9(3) . 2_746 ?
C40 O7 C43 117.4(4) . . ?
C41 O8 C44 117.4(3) . . ?
C24 C23 Sn2 113.4(3) . . ?
C24 C23 H23A 108.9 . . ?
Sn2 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
Sn2 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 113.8(4) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 114.1(5) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sn2 117.3(3) . . ?
C28 C27 H27A 108.0 . . ?
Sn2 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
Sn2 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C29 C28 C27 113.8(4) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 113.7(4) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Sn2 113.7(3) . . ?
C32 C31 H31A 108.8 . . ?
Sn2 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
Sn2 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 113.0(4) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 112.9(4) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 O5 123.5(4) . . ?
O6 C35 C36 121.2(4) . . ?
O5 C35 C36 115.2(4) . . ?
C37 C36 C35 113.3(3) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C42 118.9(4) . . ?
C38 C37 C36 121.7(4) . . ?
C42 C37 C36 119.4(4) . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
O7 C40 C39 124.9(4) . . ?
O7 C40 C41 115.3(4) . . ?
C39 C40 C41 119.7(4) . . ?
O8 C41 C42 125.1(4) . . ?
O8 C41 C40 115.0(4) . . ?
C42 C41 C40 119.9(4) . . ?
C41 C42 C37 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         5.338
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.164

_shelxl_version_number           2014/6

