# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_asrs11126_p21c
_database_code_depnum_ccdc_archive 'CCDC 1822446'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C32 H33 F6 N7 O6 S2 Sn), 4(C F3 O3 S), 0.5(C H2 Cl2), 0.5(C3 H6 N2)'
_chemical_formula_sum            'C70 H67 Cl F24 N15 O24 S8 Sn2'
_chemical_formula_weight         2487.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3317(12)
_cell_length_b                   17.1334(15)
_cell_length_c                   42.567(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.119(2)
_cell_angle_gamma                90
_cell_volume                     9667.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      29.192
_cell_measurement_theta_min      2.937
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0664 before and 0.0594 after correction. The Ratio of minimum to maximum transmission is 0.8945. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            145383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17168
_reflns_number_total             18951
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.856
_refine_diff_density_min         -3.359
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         18951
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+135.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.1980
_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
 C71-N15'
 1.137 with sigma of 0.01
 C71-N15
 1.456 with sigma of 0.01
 N15-N15'
 2.593 with sigma of 0.02
 N12-C59 \\sim N12-C60'
 with sigma of 0.02
 C59-C60 \\sim C60'-C59'
 with sigma of 0.02
 N12-C60 \\sim N12-C59'
 with sigma of 0.04
 S1'-O1 \\sim S1-O1
 with sigma of 0.02
 S1'-O3' \\sim S1-O3
 with sigma of 0.02
 S1'-O2' \\sim S1-O2
 with sigma of 0.02
 S1'-C31 \\sim S1-C31'
 with sigma of 0.02
 F2'-C31 \\sim F2-C31'
 with sigma of 0.02
 F1'-C31 \\sim F1-C31'
 with sigma of 0.02
 F3'-C31 \\sim F3-C31'
 with sigma of 0.02
 S1'-F2' \\sim S1-F2
 with sigma of 0.04
 S1'-F1' \\sim S1-F1
 with sigma of 0.04
 S1'-F3' \\sim S1-F3
 with sigma of 0.04
 O1-O3' \\sim O1-O3
 with sigma of 0.04
 O1-O2' \\sim O1-O2
 with sigma of 0.04
 O1-C31 \\sim O1-C31'
 with sigma of 0.04
 O3'-O2' \\sim O3-O2
 with sigma of 0.04
 O3'-C31 \\sim O3-C31'
 with sigma of 0.04
 F2'-F1' \\sim F2-F1
 with sigma of 0.04
 F2'-F3' \\sim F2-F3
 with sigma of 0.04
 F1'-F3' \\sim F1-F3
 with sigma of 0.04
 O2'-C31 \\sim O2-C31'
 with sigma of 0.04
 C67'-F21' \\sim C67'-F19'
 with sigma of 0.02
 S7'-F21' \\sim S7'-F19'
 with sigma of 0.04
 S7'-O21 \\sim S7'-O20' \\sim S7'-O19
 with sigma of 0.02
 O21-O20' \\sim O20'-O19 \\sim O21-O19
 with sigma of 0.04
 C67'-O21 \\sim C67'-O20' \\sim C67'-O19
 with sigma of 0.04
 C67'-F21' \\sim C67-F20
 with sigma of 0.02
 C67'-F19' \\sim C67-F21
 with sigma of 0.02
 C67'-S7' \\sim C67-S7
 with sigma of 0.02
 C67'-F20' \\sim C67-F19
 with sigma of 0.02
 S7'-O21 \\sim S7-O21
 with sigma of 0.02
 S7'-O20' \\sim S7-O20
 with sigma of 0.02
 S7'-O19 \\sim S7-O19
 with sigma of 0.02
 C67'-O21 \\sim C67-O21
 with sigma of 0.04
 C67'-O20' \\sim C67-O20
 with sigma of 0.04
 C67'-O19 \\sim C67-O19
 with sigma of 0.04
 F21'-F19' \\sim F20-F21
 with sigma of 0.04
 F21'-S7' \\sim F20-S7
 with sigma of 0.04
 F21'-F20' \\sim F20-F19
 with sigma of 0.04
 F19'-S7' \\sim F21-S7
 with sigma of 0.04
 F19'-F20' \\sim F21-F19
 with sigma of 0.04
 S7'-F20' \\sim S7-F19
 with sigma of 0.04
 O21-O20' \\sim O21-O20
 with sigma of 0.04
 O20'-O19 \\sim O20-O19
 with sigma of 0.04
 S3'-O8' \\sim S3-O7
 with sigma of 0.02
 S3'-O9' \\sim S3-O9
 with sigma of 0.02
 S3'-O7' \\sim S3-O8
 with sigma of 0.02
 S3'-C33' \\sim S3-C33
 with sigma of 0.02
 F9'-C33' \\sim F7-C33
 with sigma of 0.02
 F8'-C33' \\sim F8-C33
 with sigma of 0.02
 F7'-C33' \\sim F9-C33
 with sigma of 0.02
 S3'-F9' \\sim S3-F7
 with sigma of 0.04
 S3'-F8' \\sim S3-F8
 with sigma of 0.04
 S3'-F7' \\sim S3-F9
 with sigma of 0.04
 F9'-F8' \\sim F7-F8
 with sigma of 0.04
 F9'-F7' \\sim F7-F9
 with sigma of 0.04
 O8'-O9' \\sim O7-O9
 with sigma of 0.04
 O8'-O7' \\sim O7-O8
 with sigma of 0.04
 O8'-C33' \\sim O7-C33
 with sigma of 0.04
 O9'-O7' \\sim O9-O8
 with sigma of 0.04
 O9'-C33' \\sim O9-C33
 with sigma of 0.04
 O7'-C33' \\sim O8-C33
 with sigma of 0.04
 F8'-F7' \\sim F8-F9
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C67' \\sim F21' \\sim F19' \\sim S7' \\sim O21 \\sim O20' \\sim O19: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
N15' \\sim C71 \\sim N15: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(N15) = Uanis(N15')
Uanis(C70) = Uanis(C70')
4. Rigid body (RIGU) restrains
 C67', F21', F19', S7', O21, O20', O19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, O7, O9, S3, C33, F9, F8, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20, F21, C67, F19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N15, C70', C71, N15', C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C60')=Sof(H60D)=Sof(H60E)=Sof(C59')=Sof(H59C)=Sof(H59D)=Sof(H59E)=1-FVAR(1)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(F2)=Sof(F3)=Sof(C31')=Sof(F1)=Sof(S1)=Sof(O2)=Sof(O3)=1-FVAR(2)
 Sof(S1')=Sof(O3')=Sof(F2')=Sof(F1')=Sof(O2')=Sof(F3')=Sof(C31)=FVAR(2)
 Sof(F7)=Sof(F8)=Sof(C33)=Sof(F9)=Sof(S3)=Sof(O9)=Sof(O7)=Sof(O8)=1-FVAR(3)
 Sof(S3')=Sof(F9')=Sof(O8')=Sof(O9')=Sof(O7')=Sof(F8')=Sof(F7')=Sof(C33')=
 FVAR(3)
 Fixed Sof: C67'(0.75) F21'(0.75) F19'(0.75) S7'(0.75) O20'(0.75) Cl1(0.5)
 Cl0A(0.5) C69(0.5) H69A(0.5) H69B(0.5) F20'(0.75) F19(0.25) F21(0.25)
 C67(0.25) F20(0.25) O20(0.25) S7(0.25) N15'(0.5) C71(0.5) N15(0.5) C70'(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C70(0.5) H70D(0.5) H70E(0.5) H70F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C27(H27A,H27B), C37(H37A,H37B), C39(H39A,H39B), C35(H35A,H35B),
 C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C61(H61A,H61B), C63(H63A,H63B),
 C29(H29A,H29B), C59(H59A,H59B), C60'(H60D,H60E), C69(H69A,H69B)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C8(H8), C11(H11), C9(H9), C16(H16), C57(H57), C48(H48), C51(H51),
 C20(H20), C14(H14), C56(H56), C54(H54), C10(H10), C45(H45), C42(H42), C15(H15),
  C43(H43), C21(H21), C44(H44), C55(H55), C22(H22), C23(H23), C49(H49), C50(H50)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C60(H60A,H60B,H60C), C59'(H59C,H59D,H59E),
 C70'(H70A,H70B,H70C), C70(H70D,H70E,H70F)
;
_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 1.33723(4) 1.13415(3) 0.58690(2) 0.02318(13) Uani 1 1 d . . . . .
Sn2 Sn 0.18498(4) 1.37146(3) 0.37273(2) 0.02243(13) Uani 1 1 d . . . . .
S5 S -0.03304(15) 1.41682(12) 0.32997(5) 0.0271(4) Uani 1 1 d . . . . .
S4 S 0.54426(16) 1.38337(12) 0.63297(6) 0.0346(5) Uani 1 1 d . . . . .
S6 S 0.02319(17) 1.35407(14) 0.42425(6) 0.0362(5) Uani 1 1 d . . . . .
S8 S 0.45624(18) 1.12790(15) 0.34954(7) 0.0498(7) Uani 1 1 d . . . . .
S3' S 1.03083(17) 1.13775(14) 0.68816(5) 0.0250(6) Uani 0.834(6) 1 d D . P A 1
S2 S 1.3472(2) 1.14126(16) 0.50928(6) 0.0478(6) Uani 1 1 d . . . . .
S1' S 1.0926(5) 1.1130(5) 0.5672(2) 0.0377(18) Uani 0.512(12) 1 d D . P B 1
O13 O 0.0348(4) 1.3682(4) 0.35165(16) 0.0381(15) Uani 1 1 d . . . . .
O16 O 0.1303(4) 1.3656(4) 0.41528(13) 0.0307(12) Uani 1 1 d . . . . .
O4 O 1.3880(4) 1.1428(4) 0.54371(13) 0.0389(15) Uani 1 1 d . . . . .
F15 F -0.1681(5) 1.3098(4) 0.33504(16) 0.0589(17) Uani 1 1 d . . . . .
N9 N 0.1812(5) 1.2549(4) 0.35735(16) 0.0256(14) Uani 1 1 d . . . . .
N8 N 0.2683(5) 1.3728(4) 0.32898(16) 0.0244(14) Uani 1 1 d . . . . .
F13 F -0.0660(5) 1.2843(4) 0.30084(16) 0.0629(18) Uani 1 1 d . . . . .
O1 O 1.1988(4) 1.1218(4) 0.55870(15) 0.0385(15) Uani 1 1 d D . . . .
N5 N 1.2082(5) 1.3249(4) 0.62700(16) 0.0240(14) Uani 1 1 d . . . . .
N11 N 0.1835(5) 1.4903(4) 0.36201(16) 0.0258(14) Uani 1 1 d . . . . .
N4 N 1.3081(5) 1.0193(4) 0.59937(18) 0.0302(16) Uani 1 1 d . . . . .
N2 N 1.2892(5) 1.2475(4) 0.59654(15) 0.0236(14) Uani 1 1 d . . . . .
N10 N 0.3350(5) 1.3729(4) 0.39338(15) 0.0250(14) Uani 1 1 d . . . . .
O11 O 0.5761(5) 1.4618(4) 0.64073(18) 0.0454(17) Uani 1 1 d . . . . .
F24 F 0.3813(5) 1.1876(4) 0.39787(15) 0.0616(18) Uani 1 1 d . . . . .
N3 N 1.4914(4) 1.1306(4) 0.60325(15) 0.0216(13) Uani 1 1 d . . . . .
N14 N 0.1977(5) 1.5829(4) 0.32741(18) 0.0315(16) Uani 1 1 d . . . . .
O14 O 0.0175(5) 1.4468(4) 0.30485(16) 0.0487(18) Uani 1 1 d . . . . .
O10 O 0.6101(5) 1.3228(4) 0.64648(18) 0.0494(18) Uani 1 1 d . . . . .
O23 O 0.3676(5) 1.1538(5) 0.33060(19) 0.057(2) Uani 1 1 d . . . . .
N6 N 1.6138(5) 1.1462(4) 0.64200(15) 0.0252(14) Uani 1 1 d . . . . .
N1 N 1.3401(5) 1.1400(4) 0.64140(15) 0.0237(13) Uani 1 1 d . . . . .
C2 C 1.2519(5) 1.2560(4) 0.62441(18) 0.0217(15) Uani 1 1 d . . . . .
F12 F 0.5338(5) 1.3050(4) 0.58030(16) 0.0675(19) Uani 1 1 d . . . . .
F9' F 0.9919(8) 1.0307(4) 0.72883(18) 0.061(2) Uani 0.834(6) 1 d D . P A 1
N7 N 1.2733(6) 0.9316(4) 0.6343(2) 0.0384(18) Uani 1 1 d . . . . .
O15 O -0.0930(5) 1.4661(4) 0.34619(19) 0.0519(19) Uani 1 1 d . . . . .
C36 C 0.1840(6) 1.2482(5) 0.3264(2) 0.0267(17) Uani 1 1 d . . . . .
F14 F -0.1816(5) 1.3705(5) 0.29064(17) 0.081(2) Uani 1 1 d . . . . .
C7 C 1.2174(6) 1.3651(5) 0.59914(19) 0.0261(16) Uani 1 1 d . . . . .
N13 N 0.4970(5) 1.3643(4) 0.38725(17) 0.0297(15) Uani 1 1 d . . . . .
N12 N 0.1518(6) 1.1793(4) 0.3157(2) 0.043(2) Uani 1 1 d D . . . .
O12 O 0.4393(5) 1.3677(4) 0.63430(18) 0.0483(17) Uani 1 1 d . . . . .
O8' O 1.0920(6) 1.0825(5) 0.6735(2) 0.0393(19) Uani 0.834(6) 1 d D . P A 1
C18 C 1.5826(5) 1.1110(4) 0.59072(18) 0.0218(15) Uani 1 1 d . . . . .
C12 C 1.2683(6) 1.3173(4) 0.57974(19) 0.0239(16) Uani 1 1 d . . . . .
O9' O 0.9249(8) 1.1357(8) 0.6769(3) 0.044(3) Uani 0.834(6) 1 d D . P A 1
O24 O 0.5336(5) 1.1855(4) 0.3546(2) 0.059(2) Uani 1 1 d . . . . .
C1 C 1.2558(6) 1.1922(5) 0.6479(2) 0.0271(17) Uani 1 1 d . . . . .
H1A H 1.191330 1.163021 0.645868 0.033 Uiso 1 1 calc R . . . .
H1B H 1.267648 1.213563 0.669571 0.033 Uiso 1 1 calc R . . . .
O7' O 1.0729(6) 1.2139(4) 0.69277(19) 0.0391(19) Uani 0.834(6) 1 d D . P A 1
O17 O -0.0232(6) 1.2870(5) 0.4106(2) 0.070(3) Uani 1 1 d . . . . .
F23 F 0.3370(5) 1.0679(5) 0.3876(2) 0.090(3) Uani 1 1 d . . . . .
F11 F 0.5024(6) 1.4273(5) 0.57424(17) 0.080(2) Uani 1 1 d . . . . .
C17 C 1.6035(6) 1.0833(5) 0.5618(2) 0.0332(19) Uani 1 1 d . . . . .
H17 H 1.551391 1.072547 0.545349 0.040 Uiso 1 1 calc R . . . .
C6 C 1.3027(6) 1.0039(5) 0.6297(2) 0.0274(17) Uani 1 1 d . . . . .
F22 F 0.4874(6) 1.0937(5) 0.4092(2) 0.091(3) Uani 1 1 d . . . . .
C58 C 0.1506(6) 1.6151(5) 0.3511(2) 0.034(2) Uani 1 1 d . . . . .
C27 C 1.6683(7) 1.1590(5) 0.6735(2) 0.0329(19) Uani 1 1 d . . . . .
H27A H 1.626942 1.191836 0.686260 0.040 Uiso 1 1 calc R . . . .
H27B H 1.732231 1.186959 0.671351 0.040 Uiso 1 1 calc R . . . .
C8 C 1.1826(6) 1.4395(5) 0.5897(2) 0.0303(18) Uani 1 1 d . . . . .
H8 H 1.148385 1.472482 0.602978 0.036 Uiso 1 1 calc R . . . .
F8' F 0.9834(9) 1.1490(5) 0.74536(19) 0.076(3) Uani 0.834(6) 1 d D . P A 1
C40 C 0.2165(6) 1.5087(4) 0.33458(19) 0.0247(16) Uani 1 1 d . . . . .
C4 C 1.5164(6) 1.1502(4) 0.63354(18) 0.0228(16) Uani 1 1 d . . . . .
C37 C 0.3752(6) 1.3450(5) 0.3392(2) 0.0299(18) Uani 1 1 d . . . . .
H37A H 0.379853 1.288061 0.335572 0.036 Uiso 1 1 calc R . . . .
H37B H 0.422980 1.371477 0.326456 0.036 Uiso 1 1 calc R . . . .
C53 C 0.1383(6) 1.5582(4) 0.3737(2) 0.0298(19) Uani 1 1 d . . . . .
C38 C 0.4023(6) 1.3621(5) 0.37274(19) 0.0254(16) Uani 1 1 d . . . . .
F10 F 0.6533(6) 1.3900(6) 0.5861(2) 0.096(3) Uani 1 1 d . . . . .
O5 O 1.2725(6) 1.1980(6) 0.50170(19) 0.071(3) Uani 1 1 d . . . . .
O22 O 0.4918(6) 1.0509(5) 0.3432(2) 0.076(3) Uani 1 1 d . . . . .
O18 O -0.0311(6) 1.4246(5) 0.4228(2) 0.067(2) Uani 1 1 d . . . . .
C13 C 1.6592(6) 1.1238(5) 0.6156(2) 0.0288(17) Uani 1 1 d . . . . .
F7' F 1.1250(9) 1.0945(8) 0.7420(2) 0.081(4) Uani 0.834(6) 1 d D . P A 1
C39 C 0.2671(7) 1.4532(4) 0.3151(2) 0.0283(17) Uani 1 1 d . . . . .
H39A H 0.337259 1.470714 0.313601 0.034 Uiso 1 1 calc R . . . .
H39B H 0.231508 1.452086 0.293451 0.034 Uiso 1 1 calc R . . . .
C35 C 0.2164(7) 1.3144(5) 0.3067(2) 0.0329(19) Uani 1 1 d . . . . .
H35A H 0.263073 1.295323 0.291812 0.039 Uiso 1 1 calc R . . . .
H35B H 0.157117 1.338341 0.294411 0.039 Uiso 1 1 calc R . . . .
C47 C 0.3879(6) 1.3860(5) 0.4231(2) 0.0301(18) Uani 1 1 d . . . . .
C11 C 1.2892(6) 1.3410(5) 0.55004(19) 0.0302(18) Uani 1 1 d . . . . .
H11 H 1.325080 1.308994 0.536840 0.036 Uiso 1 1 calc R . . . .
C28 C 1.6909(7) 1.0815(6) 0.6901(2) 0.042(2) Uani 1 1 d . . . . .
H28A H 1.724456 1.090929 0.711354 0.063 Uiso 1 1 calc GR . . . .
H28B H 1.735095 1.050299 0.678019 0.063 Uiso 1 1 calc GR . . . .
H28C H 1.627687 1.053171 0.691560 0.063 Uiso 1 1 calc GR . . . .
C19 C 1.2785(6) 0.9511(5) 0.5825(2) 0.034(2) Uani 1 1 d . . . . .
C3 C 1.4381(6) 1.1777(5) 0.65308(18) 0.0250(16) Uani 1 1 d . . . . .
H3A H 1.431663 1.235218 0.651554 0.030 Uiso 1 1 calc R . . . .
H3B H 1.457117 1.163806 0.675497 0.030 Uiso 1 1 calc R . . . .
C52 C 0.4901(6) 1.3798(5) 0.4189(2) 0.0335(19) Uani 1 1 d . . . . .
C41 C 0.1238(7) 1.1374(5) 0.3419(2) 0.042(2) Uani 1 1 d . . . . .
C9 C 1.2016(7) 1.4615(6) 0.5596(2) 0.038(2) Uani 1 1 d . . . . .
H9 H 1.177614 1.510584 0.551587 0.046 Uiso 1 1 calc R . . . .
C46 C 0.1428(6) 1.1846(5) 0.3680(2) 0.0308(19) Uani 1 1 d . . . . .
C16 C 1.7045(7) 1.0720(6) 0.5578(2) 0.042(2) Uani 1 1 d . . . . .
H16 H 1.722129 1.053780 0.538069 0.050 Uiso 1 1 calc R . . . .
C57 C 0.1161(7) 1.6914(5) 0.3558(3) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.123604 1.731682 0.340829 0.052 Uiso 1 1 calc R . . . .
C48 C 0.3563(7) 1.4024(6) 0.4522(2) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.287020 1.407653 0.455203 0.052 Uiso 1 1 calc R . . . .
O3' O 1.0829(14) 1.1501(13) 0.5962(5) 0.059(6) Uani 0.512(12) 1 d D . P B 1
C5 C 1.3311(6) 1.0610(4) 0.6553(2) 0.0272(17) Uani 1 1 d . . . . .
H5A H 1.396259 1.045692 0.666993 0.033 Uiso 1 1 calc R . . . .
H5B H 1.279236 1.061540 0.670252 0.033 Uiso 1 1 calc R . . . .
C26 C 1.2447(8) 1.3938(6) 0.6778(2) 0.046(2) Uani 1 1 d . . . . .
H26A H 1.212808 1.416163 0.695430 0.069 Uiso 1 1 calc GR . . . .
H26B H 1.277449 1.435386 0.666792 0.069 Uiso 1 1 calc GR . . . .
H26C H 1.295195 1.355168 0.685833 0.069 Uiso 1 1 calc GR . . . .
C51 C 0.5653(7) 1.3897(7) 0.4438(2) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.634800 1.384897 0.441005 0.058 Uiso 1 1 calc R . . . .
C24 C 1.2566(6) 0.8958(5) 0.6050(3) 0.041(2) Uani 1 1 d . . . . .
C25 C 1.1648(6) 1.3545(5) 0.65486(19) 0.0293(18) Uani 1 1 d . . . . .
H25A H 1.134163 1.310733 0.665670 0.035 Uiso 1 1 calc R . . . .
H25B H 1.110742 1.392471 0.648134 0.035 Uiso 1 1 calc R . . . .
C20 C 1.2693(8) 0.9329(6) 0.5507(3) 0.049(3) Uani 1 1 d . . . . .
H20 H 1.283308 0.970664 0.535455 0.059 Uiso 1 1 calc R . . . .
C14 C 1.7611(5) 1.1115(5) 0.6117(2) 0.0280(18) Uani 1 1 d . . . . .
H14 H 1.813325 1.119834 0.628339 0.034 Uiso 1 1 calc R . . . .
C56 C 0.0715(8) 1.7052(6) 0.3825(3) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.047846 1.756311 0.386163 0.067 Uiso 1 1 calc R . . . .
F4 F 1.4312(7) 1.1995(7) 0.46284(17) 0.108(3) Uani 1 1 d . . . . .
C54 C 0.0929(7) 1.5718(5) 0.4008(3) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.085257 1.531823 0.415831 0.050 Uiso 1 1 calc R . . . .
O6 O 1.3307(10) 1.0648(6) 0.4983(2) 0.101(4) Uani 1 1 d . . . . .
C10 C 1.2546(7) 1.4140(5) 0.5409(2) 0.037(2) Uani 1 1 d . . . . .
H10 H 1.267705 1.432806 0.520781 0.044 Uiso 1 1 calc R . . . .
C45 C 0.1238(7) 1.1592(5) 0.3972(3) 0.042(2) Uani 1 1 d . . . . .
H45 H 0.138767 1.190958 0.415447 0.051 Uiso 1 1 calc R . . . .
C61 C 0.5904(6) 1.3546(5) 0.3719(3) 0.040(2) Uani 1 1 d . . . . .
H61A H 0.574530 1.327979 0.351328 0.048 Uiso 1 1 calc R . . . .
H61B H 0.638353 1.321463 0.385311 0.048 Uiso 1 1 calc R . . . .
F5 F 1.4962(9) 1.2373(8) 0.5085(2) 0.136(5) Uani 1 1 d . . . . .
C65 C -0.1187(7) 1.3409(6) 0.3130(2) 0.043(2) Uani 1 1 d . . . . .
C68 C 0.5598(8) 1.3762(7) 0.5916(3) 0.054(3) Uani 1 1 d . . . . .
C42 C 0.0864(8) 1.0607(5) 0.3437(3) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.078260 1.026396 0.326056 0.056 Uiso 1 1 calc R . . . .
C63 C 0.2241(8) 1.6233(6) 0.2989(2) 0.049(3) Uani 1 1 d . . . . .
H63A H 0.275890 1.593023 0.289188 0.059 Uiso 1 1 calc R . . . .
H63B H 0.252374 1.675407 0.304724 0.059 Uiso 1 1 calc R . . . .
C15 C 1.7806(7) 1.0867(6) 0.5821(2) 0.041(2) Uani 1 1 d . . . . .
H15 H 1.848784 1.079255 0.578128 0.049 Uiso 1 1 calc R . . . .
C29 C 1.2654(8) 0.8926(6) 0.6648(3) 0.051(3) Uani 1 1 d . . . . .
H29A H 1.306781 0.921222 0.681780 0.061 Uiso 1 1 calc R . . . .
H29B H 1.292184 0.838859 0.664079 0.061 Uiso 1 1 calc R . . . .
C30 C 1.1594(9) 0.8897(6) 0.6723(4) 0.069(4) Uani 1 1 d . . . . .
H30A H 1.155308 0.858131 0.691295 0.103 Uiso 1 1 calc GR . . . .
H30B H 1.117010 0.866313 0.654514 0.103 Uiso 1 1 calc GR . . . .
H30C H 1.135715 0.942756 0.675943 0.103 Uiso 1 1 calc GR . . . .
F2' F 1.0401(13) 1.1465(10) 0.5087(4) 0.063(4) Uani 0.512(12) 1 d D . P B 1
F1' F 1.0686(13) 1.2455(9) 0.5383(4) 0.060(5) Uani 0.512(12) 1 d D . P B 1
C43 C 0.0627(8) 1.0401(6) 0.3732(3) 0.053(3) Uani 1 1 d . . . . .
H43 H 0.031064 0.991068 0.375501 0.063 Uiso 1 1 calc R . . . .
F6 F 1.5254(8) 1.1215(9) 0.4918(2) 0.151(6) Uani 1 1 d . . . . .
C21 C 1.2394(9) 0.8593(7) 0.5419(3) 0.068(4) Uani 1 1 d . . . . .
H21 H 1.232718 0.844953 0.520224 0.081 Uiso 1 1 calc R . . . .
C44 C 0.0821(8) 1.0861(6) 0.3994(3) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.066542 1.067377 0.419300 0.060 Uiso 1 1 calc R . . . .
C55 C 0.0591(8) 1.6471(6) 0.4048(3) 0.052(3) Uani 1 1 d . . . . .
H55 H 0.026868 1.659593 0.423004 0.063 Uiso 1 1 calc R . . . .
C03E C 0.4127(8) 1.1187(7) 0.3888(3) 0.061(3) Uani 1 1 d . . . . .
C33' C 1.0319(10) 1.1016(6) 0.7282(3) 0.042(3) Uani 0.834(6) 1 d D . P A 1
C22 C 1.2183(9) 0.8042(7) 0.5651(3) 0.064(3) Uani 1 1 d . . . . .
H22 H 1.198507 0.753045 0.558495 0.077 Uiso 1 1 calc R . . . .
C62 C 0.6387(8) 1.4323(6) 0.3667(3) 0.061(3) Uani 1 1 d . . . . .
H62A H 0.653681 1.459070 0.387004 0.091 Uiso 1 1 calc GR . . . .
H62B H 0.592504 1.464336 0.352619 0.091 Uiso 1 1 calc GR . . . .
H62C H 0.701484 1.424196 0.357059 0.091 Uiso 1 1 calc GR . . . .
C23 C 1.2251(8) 0.8214(6) 0.5964(3) 0.054(3) Uani 1 1 d . . . . .
H23 H 1.209056 0.784093 0.611605 0.065 Uiso 1 1 calc R . . . .
C49 C 0.4327(9) 1.4108(8) 0.4769(3) 0.063(3) Uani 1 1 d . . . . .
H49 H 0.414545 1.419656 0.497595 0.076 Uiso 1 1 calc R . . . .
C50 C 0.5332(9) 1.4069(8) 0.4726(3) 0.064(3) Uani 1 1 d . . . . .
H50 H 0.582006 1.416262 0.490133 0.076 Uiso 1 1 calc R . . . .
C32 C 1.4607(11) 1.1787(10) 0.4925(3) 0.071(4) Uani 1 1 d . . . . .
C64 C 0.1289(11) 1.6324(9) 0.2750(3) 0.081(4) Uani 1 1 d . . . . .
H64A H 0.078057 1.662844 0.284685 0.121 Uiso 1 1 calc GR . . . .
H64B H 0.101634 1.580712 0.269142 0.121 Uiso 1 1 calc GR . . . .
H64C H 0.146860 1.659429 0.256119 0.121 Uiso 1 1 calc GR . . . .
O2' O 1.0496(13) 1.0386(10) 0.5620(6) 0.082(7) Uani 0.512(12) 1 d D . P B 1
F3' F 0.9353(8) 1.1797(11) 0.5394(4) 0.081(6) Uani 0.512(12) 1 d D . P B 1
C59 C 0.1231(15) 1.1602(10) 0.2812(4) 0.040(6) Uani 0.52(3) 1 d D . P C 1
H59A H 0.055587 1.135590 0.278303 0.048 Uiso 0.52(3) 1 calc R . P C 1
H59B H 0.121538 1.208281 0.268334 0.048 Uiso 0.52(3) 1 calc R . P C 1
C60 C 0.2016(15) 1.1047(13) 0.2715(5) 0.053(7) Uani 0.52(3) 1 d D . P C 1
H60A H 0.216515 1.065163 0.287945 0.079 Uiso 0.52(3) 1 calc GR . P C 1
H60B H 0.263293 1.133731 0.268541 0.079 Uiso 0.52(3) 1 calc GR . P C 1
H60C H 0.176191 1.079228 0.251617 0.079 Uiso 0.52(3) 1 calc GR . P C 1
C60' C 0.1784(18) 1.1411(13) 0.2861(5) 0.050(7) Uani 0.48(3) 1 d D . P C 2
H60D H 0.190887 1.084610 0.289364 0.060 Uiso 0.48(3) 1 calc R . P C 2
H60E H 0.239047 1.165439 0.278695 0.060 Uiso 0.48(3) 1 calc R . P C 2
C59' C 0.087(2) 1.1548(17) 0.2629(6) 0.068(9) Uani 0.48(3) 1 d D . P C 2
H59C H 0.027188 1.134869 0.271708 0.102 Uiso 0.48(3) 1 calc GR . P C 2
H59D H 0.095485 1.127615 0.243124 0.102 Uiso 0.48(3) 1 calc GR . P C 2
H59E H 0.079395 1.210889 0.258862 0.102 Uiso 0.48(3) 1 calc GR . P C 2
C31 C 1.0333(11) 1.1772(11) 0.5367(5) 0.045(5) Uani 0.512(12) 1 d D . P B 1
F2 F 1.0460(16) 1.0111(10) 0.5349(6) 0.127(10) Uani 0.488(12) 1 d D . P B 2
F3 F 0.9327(9) 1.0957(14) 0.5261(4) 0.096(8) Uani 0.488(12) 1 d D . P B 2
C31' C 1.0314(13) 1.0859(13) 0.5285(5) 0.057(6) Uani 0.488(12) 1 d D . P B 2
F1 F 1.0639(14) 1.1013(15) 0.5026(4) 0.095(8) Uani 0.488(12) 1 d D . P B 2
S1 S 1.0908(5) 1.1431(6) 0.5611(3) 0.045(2) Uani 0.488(12) 1 d D . P B 2
O2 O 1.0616(19) 1.113(2) 0.5898(5) 0.105(14) Uani 0.488(12) 1 d D . P B 2
O3 O 1.0639(17) 1.2215(12) 0.5541(6) 0.077(8) Uani 0.488(12) 1 d D . P B 2
C67' C 0.5342(17) 1.4713(15) 0.2658(4) 0.112(6) Uani 0.75 1 d D U P D 1
F21' F 0.5165(12) 1.5134(13) 0.2912(3) 0.183(9) Uani 0.75 1 d D U P D 1
F19' F 0.5621(14) 1.5303(11) 0.2480(4) 0.168(8) Uani 0.75 1 d D U P D 1
S7' S 0.4204(4) 1.4276(3) 0.24785(9) 0.0670(11) Uani 0.75 1 d D U P D 1
O21 O 0.3932(7) 1.3736(5) 0.27114(18) 0.076(2) Uani 1 1 d D U . . .
O20' O 0.3524(12) 1.4938(9) 0.2432(4) 0.120(6) Uani 0.75 1 d D U P D 1
O19 O 0.4533(8) 1.3910(5) 0.22032(19) 0.091(3) Uani 1 1 d D U . . .
Cl1 Cl 0.4960(7) 1.6866(5) 0.28069(19) 0.091(2) Uani 0.5 1 d . . P E -1
Cl0A Cl 0.3454(7) 1.7311(7) 0.2335(3) 0.113(3) Uani 0.5 1 d . . P E -1
C69 C 0.467(3) 1.7055(18) 0.2411(9) 0.088(10) Uani 0.5 1 d . . P E -1
H69A H 0.510645 1.748262 0.234675 0.105 Uiso 0.5 1 calc R . P E -1
H69B H 0.480679 1.658456 0.228724 0.105 Uiso 0.5 1 calc R . P E -1
F20' F 0.6041(12) 1.4161(15) 0.2707(6) 0.202(10) Uani 0.75 1 d D . P D 1
F19 F 0.599(3) 1.332(3) 0.2732(13) 0.20(2) Uani 0.25 1 d D U P D 2
F21 F 0.509(3) 1.230(3) 0.2787(8) 0.16(2) Uani 0.25 1 d D U P D 2
C67 C 0.531(2) 1.285(2) 0.2580(6) 0.118(17) Uani 0.25 1 d D U P D 2
F20 F 0.570(2) 1.241(2) 0.2365(7) 0.117(13) Uani 0.25 1 d D U P D 2
O20 O 0.355(2) 1.2760(17) 0.2305(8) 0.13(2) Uani 0.25 1 d D . P D 2
S7 S 0.4206(7) 1.3375(5) 0.24354(17) 0.038(2) Uani 0.25 1 d D . P D 2
F7 F 0.938(3) 1.185(3) 0.7278(14) 0.095(14) Uani 0.166(6) 1 d D U P A 2
F8 F 0.939(3) 1.060(2) 0.7228(13) 0.082(13) Uani 0.166(6) 1 d D U P A 2
C33 C 0.9731(17) 1.126(2) 0.7124(9) 0.068(11) Uani 0.166(6) 1 d D U P A 2
F9 F 0.936(4) 1.135(5) 0.6827(11) 0.095(18) Uani 0.166(6) 1 d D U P A 2
S3 S 1.1100(11) 1.1263(10) 0.7164(3) 0.047(4) Uani 0.166(6) 1 d D U P A 2
O9 O 1.133(4) 1.097(4) 0.7481(8) 0.09(2) Uani 0.166(6) 1 d D U P A 2
O7 O 1.135(4) 1.2065(16) 0.7118(14) 0.091(17) Uani 0.166(6) 1 d D U P A 2
O8 O 1.132(3) 1.074(2) 0.6920(9) 0.060(12) Uani 0.166(6) 1 d D U P A 2
N15' N 0.790(2) 1.4115(15) 0.5130(7) 0.085(5) Uani 0.5 1 d D U P F 1
C71 C 0.782(2) 1.3530(14) 0.5251(7) 0.092(7) Uani 0.5 1 d D U P . .
N15 N 0.7301(17) 1.2892(13) 0.5080(6) 0.085(5) Uani 0.5 1 d D U P F 2
C70' C 0.757(3) 1.2745(17) 0.5331(6) 0.095(8) Uani 0.5 1 d . U P F 1
H70A H 0.810084 1.238875 0.527637 0.142 Uiso 0.5 1 calc GR . P F 1
H70B H 0.692665 1.259791 0.521364 0.142 Uiso 0.5 1 calc GR . P F 1
H70C H 0.751386 1.271140 0.555855 0.142 Uiso 0.5 1 calc GR . P F 1
C70 C 0.816(4) 1.431(2) 0.5201(7) 0.095(8) Uani 0.5 1 d . U P F 2
H70D H 0.781579 1.451554 0.500267 0.142 Uiso 0.5 1 calc GR . P F 2
H70E H 0.888912 1.431369 0.519024 0.142 Uiso 0.5 1 calc GR . P F 2
H70F H 0.799943 1.464583 0.537666 0.142 Uiso 0.5 1 calc GR . P F 2
F18 F -0.0273(6) 1.3201(8) 0.4782(2) 0.124(4) Uani 1 1 d . . . . .
F16 F 0.1003(10) 1.3933(12) 0.4790(2) 0.192(9) Uani 1 1 d . . . . .
F17 F 0.1148(10) 1.2735(11) 0.4688(3) 0.191(8) Uani 1 1 d . . . . .
C66 C 0.0539(11) 1.3327(14) 0.4653(3) 0.096(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 2.031(6) . ?
Sn1 O1 2.102(6) . ?
Sn1 N4 2.085(7) . ?
Sn1 N2 2.099(6) . ?
Sn1 N3 2.099(6) . ?
Sn1 N1 2.318(7) . ?
Sn2 O13 2.106(5) . ?
Sn2 O16 2.026(5) . ?
Sn2 N9 2.100(6) . ?
Sn2 N8 2.268(7) . ?
Sn2 N11 2.086(6) . ?
Sn2 N10 2.098(6) . ?
S5 O13 1.478(6) . ?
S5 O14 1.419(7) . ?
S5 O15 1.395(7) . ?
S5 C65 1.828(10) . ?
S4 O11 1.437(6) . ?
S4 O10 1.439(7) . ?
S4 O12 1.432(7) . ?
S4 C68 1.798(12) . ?
S6 O16 1.530(6) . ?
S6 O17 1.401(8) . ?
S6 O18 1.406(8) . ?
S6 C66 1.789(13) . ?
S8 O23 1.429(7) . ?
S8 O24 1.428(8) . ?
S8 O22 1.436(7) . ?
S8 C03E 1.832(14) . ?
S3' O8' 1.435(8) . ?
S3' O9' 1.442(10) . ?
S3' O7' 1.426(7) . ?
S3' C33' 1.814(11) . ?
S2 O4 1.508(6) . ?
S2 O5 1.405(9) . ?
S2 O6 1.400(9) . ?
S2 C32 1.855(14) . ?
S1' O1 1.506(9) . ?
S1' O3' 1.41(2) . ?
S1' O2' 1.41(2) . ?
S1' C31 1.818(17) . ?
F15 C65 1.315(12) . ?
N9 C36 1.325(11) . ?
N9 C46 1.403(10) . ?
N8 C37 1.522(10) . ?
N8 C39 1.498(10) . ?
N8 C35 1.496(10) . ?
F13 C65 1.335(12) . ?
O1 S1 1.500(9) . ?
N5 C2 1.325(10) . ?
N5 C7 1.388(10) . ?
N5 C25 1.465(10) . ?
N11 C40 1.329(10) . ?
N11 C53 1.424(10) . ?
N4 C6 1.328(11) . ?
N4 C19 1.406(11) . ?
N2 C2 1.342(10) . ?
N2 C12 1.407(10) . ?
N10 C38 1.334(10) . ?
N10 C47 1.400(10) . ?
F24 C03E 1.323(14) . ?
N3 C18 1.419(9) . ?
N3 C4 1.340(10) . ?
N14 C58 1.360(12) . ?
N14 C40 1.324(10) . ?
N14 C63 1.471(11) . ?
N6 C27 1.471(10) . ?
N6 C4 1.311(10) . ?
N6 C13 1.388(10) . ?
N1 C1 1.484(9) . ?
N1 C3 1.495(10) . ?
N1 C5 1.487(10) . ?
C2 C1 1.479(11) . ?
F12 C68 1.344(13) . ?
F9' C33' 1.328(13) . ?
N7 C6 1.321(11) . ?
N7 C24 1.384(13) . ?
N7 C29 1.476(13) . ?
C36 N12 1.322(11) . ?
C36 C35 1.501(12) . ?
F14 C65 1.303(12) . ?
C7 C12 1.390(11) . ?
C7 C8 1.401(11) . ?
N13 C38 1.345(10) . ?
N13 C52 1.386(11) . ?
N13 C61 1.477(10) . ?
N12 C41 1.408(13) . ?
N12 C59 1.513(18) . ?
N12 C60' 1.498(18) . ?
C18 C17 1.375(11) . ?
C18 C13 1.407(11) . ?
C12 C11 1.384(11) . ?
F23 C03E 1.329(13) . ?
F11 C68 1.333(14) . ?
C17 C16 1.390(12) . ?
C6 C5 1.481(12) . ?
F22 C03E 1.321(12) . ?
C58 C53 1.390(12) . ?
C58 C57 1.408(12) . ?
C27 C28 1.520(12) . ?
C8 C9 1.383(12) . ?
F8' C33' 1.307(14) . ?
C40 C39 1.473(11) . ?
C4 C3 1.480(10) . ?
C37 C38 1.464(12) . ?
C53 C54 1.379(13) . ?
F10 C68 1.313(12) . ?
C13 C14 1.401(10) . ?
F7' C33' 1.321(16) . ?
C47 C52 1.397(12) . ?
C47 C48 1.379(13) . ?
C11 C10 1.375(12) . ?
C19 C24 1.401(13) . ?
C19 C20 1.379(14) . ?
C52 C51 1.388(12) . ?
C41 C46 1.375(13) . ?
C41 C42 1.411(13) . ?
C9 C10 1.383(13) . ?
C46 C45 1.368(13) . ?
C16 C15 1.391(14) . ?
C57 C56 1.359(16) . ?
C48 C49 1.390(14) . ?
C26 C25 1.523(13) . ?
C51 C50 1.375(16) . ?
C24 C23 1.379(13) . ?
C20 C21 1.364(15) . ?
C14 C15 1.381(13) . ?
C56 C55 1.396(16) . ?
F4 C32 1.330(13) . ?
C54 C55 1.384(13) . ?
C45 C44 1.378(13) . ?
C61 C62 1.506(13) . ?
F5 C32 1.275(18) . ?
C42 C43 1.372(16) . ?
C63 C64 1.547(15) . ?
C29 C30 1.481(14) . ?
F2' C31 1.32(2) . ?
F1' C31 1.26(2) . ?
C43 C44 1.368(16) . ?
F6 C32 1.309(17) . ?
C21 C22 1.415(19) . ?
C22 C23 1.358(17) . ?
C49 C50 1.373(16) . ?
F3' C31 1.324(17) . ?
C59 C60 1.50(2) . ?
C60' C59' 1.50(2) . ?
F2 C31' 1.32(2) . ?
F3 C31' 1.320(18) . ?
C31' F1 1.26(2) . ?
C31' S1 1.811(18) . ?
S1 O2 1.42(2) . ?
S1 O3 1.41(2) . ?
C67' F21' 1.34(2) . ?
C67' F19' 1.34(2) . ?
C67' S7' 1.79(2) . ?
C67' F20' 1.33(3) . ?
S7' O21 1.432(8) . ?
S7' O20' 1.451(11) . ?
S7' O19 1.438(8) . ?
O21 S7 1.410(9) . ?
O19 S7 1.449(10) . ?
Cl1 C69 1.72(4) . ?
Cl0A C69 1.68(3) . ?
F19 C67 1.32(3) . ?
F21 C67 1.34(2) . ?
C67 F20 1.33(2) . ?
C67 S7 1.78(3) . ?
O20 S7 1.442(14) . ?
F7 C33 1.33(2) . ?
F8 C33 1.31(2) . ?
C33 F9 1.32(2) . ?
C33 S3 1.81(2) . ?
S3 O9 1.44(2) . ?
S3 O7 1.43(2) . ?
S3 O8 1.423(19) . ?
N15' C71 1.139(10) . ?
C71 N15 1.450(10) . ?
C71 C70' 1.44(4) . ?
C71 C70 1.44(5) . ?
F18 C66 1.283(14) . ?
F16 C66 1.31(2) . ?
F17 C66 1.30(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 O1 81.2(2) . . ?
O4 Sn1 N4 112.9(3) . . ?
O4 Sn1 N2 104.3(3) . . ?
O4 Sn1 N3 83.9(2) . . ?
O4 Sn1 N1 158.6(2) . . ?
O1 Sn1 N1 119.7(2) . . ?
N4 Sn1 O1 82.8(3) . . ?
N4 Sn1 N2 139.0(3) . . ?
N4 Sn1 N3 95.2(3) . . ?
N4 Sn1 N1 76.7(3) . . ?
N2 Sn1 O1 86.4(2) . . ?
N2 Sn1 N3 105.7(3) . . ?
N2 Sn1 N1 74.7(2) . . ?
N3 Sn1 O1 162.8(2) . . ?
N3 Sn1 N1 76.0(2) . . ?
O13 Sn2 N8 100.2(2) . . ?
O16 Sn2 O13 87.9(2) . . ?
O16 Sn2 N9 103.4(3) . . ?
O16 Sn2 N8 171.5(2) . . ?
O16 Sn2 N11 104.4(3) . . ?
O16 Sn2 N10 92.5(2) . . ?
N9 Sn2 O13 81.5(2) . . ?
N9 Sn2 N8 75.6(2) . . ?
N11 Sn2 O13 86.9(2) . . ?
N11 Sn2 N9 149.4(3) . . ?
N11 Sn2 N8 78.7(2) . . ?
N11 Sn2 N10 93.8(3) . . ?
N10 Sn2 O13 179.1(3) . . ?
N10 Sn2 N9 97.6(3) . . ?
N10 Sn2 N8 79.3(2) . . ?
O13 S5 C65 99.3(4) . . ?
O14 S5 O13 111.5(4) . . ?
O14 S5 C65 106.6(5) . . ?
O15 S5 O13 112.1(5) . . ?
O15 S5 O14 119.8(5) . . ?
O15 S5 C65 105.0(5) . . ?
O11 S4 O10 115.5(4) . . ?
O11 S4 C68 103.1(5) . . ?
O10 S4 C68 102.3(5) . . ?
O12 S4 O11 115.7(4) . . ?
O12 S4 O10 113.9(4) . . ?
O12 S4 C68 103.9(5) . . ?
O16 S6 C66 98.5(5) . . ?
O17 S6 O16 112.6(4) . . ?
O17 S6 O18 119.0(6) . . ?
O17 S6 C66 106.3(9) . . ?
O18 S6 O16 111.6(4) . . ?
O18 S6 C66 106.4(8) . . ?
O23 S8 O22 116.6(5) . . ?
O23 S8 C03E 102.6(5) . . ?
O24 S8 O23 114.3(5) . . ?
O24 S8 O22 114.6(5) . . ?
O24 S8 C03E 102.5(5) . . ?
O22 S8 C03E 103.6(6) . . ?
O8' S3' O9' 114.9(7) . . ?
O8' S3' C33' 103.7(5) . . ?
O9' S3' C33' 102.3(6) . . ?
O7' S3' O8' 115.5(5) . . ?
O7' S3' O9' 115.1(6) . . ?
O7' S3' C33' 102.7(5) . . ?
O4 S2 C32 98.3(5) . . ?
O5 S2 O4 112.6(4) . . ?
O5 S2 C32 105.0(6) . . ?
O6 S2 O4 111.7(5) . . ?
O6 S2 O5 119.2(7) . . ?
O6 S2 C32 107.5(8) . . ?
O1 S1' C31 96.7(7) . . ?
O3' S1' O1 110.0(10) . . ?
O3' S1' C31 106.2(12) . . ?
O2' S1' O1 115.5(11) . . ?
O2' S1' O3' 118.4(13) . . ?
O2' S1' C31 107.3(12) . . ?
S5 O13 Sn2 137.9(4) . . ?
S6 O16 Sn2 131.6(4) . . ?
S2 O4 Sn1 139.3(4) . . ?
C36 N9 Sn2 112.9(5) . . ?
C36 N9 C46 107.2(7) . . ?
C46 N9 Sn2 135.5(6) . . ?
C37 N8 Sn2 106.7(5) . . ?
C39 N8 Sn2 110.4(5) . . ?
C39 N8 C37 111.8(6) . . ?
C35 N8 Sn2 106.2(5) . . ?
C35 N8 C37 109.1(6) . . ?
C35 N8 C39 112.4(6) . . ?
S1' O1 Sn1 131.6(5) . . ?
S1 O1 Sn1 136.6(5) . . ?
C2 N5 C7 106.9(6) . . ?
C2 N5 C25 126.2(7) . . ?
C7 N5 C25 126.7(6) . . ?
C40 N11 Sn2 115.3(5) . . ?
C40 N11 C53 107.7(7) . . ?
C53 N11 Sn2 135.7(6) . . ?
C6 N4 Sn1 117.8(5) . . ?
C6 N4 C19 106.9(7) . . ?
C19 N4 Sn1 134.7(6) . . ?
C2 N2 Sn1 115.0(5) . . ?
C2 N2 C12 106.5(6) . . ?
C12 N2 Sn1 137.4(5) . . ?
C38 N10 Sn2 113.6(5) . . ?
C38 N10 C47 108.0(7) . . ?
C47 N10 Sn2 138.3(5) . . ?
C18 N3 Sn1 136.9(5) . . ?
C4 N3 Sn1 116.5(5) . . ?
C4 N3 C18 106.6(6) . . ?
C58 N14 C63 126.2(8) . . ?
C40 N14 C58 108.0(7) . . ?
C40 N14 C63 125.8(8) . . ?
C4 N6 C27 128.4(7) . . ?
C4 N6 C13 107.2(7) . . ?
C13 N6 C27 124.3(7) . . ?
C1 N1 Sn1 106.3(5) . . ?
C1 N1 C3 109.3(6) . . ?
C1 N1 C5 112.4(6) . . ?
C3 N1 Sn1 105.8(4) . . ?
C5 N1 Sn1 111.3(5) . . ?
C5 N1 C3 111.5(6) . . ?
N5 C2 N2 112.2(7) . . ?
N5 C2 C1 125.9(7) . . ?
N2 C2 C1 121.8(7) . . ?
C6 N7 C24 107.8(8) . . ?
C6 N7 C29 127.1(9) . . ?
C24 N7 C29 125.0(8) . . ?
N9 C36 C35 122.0(7) . . ?
N12 C36 N9 112.2(8) . . ?
N12 C36 C35 125.8(8) . . ?
N5 C7 C12 108.0(7) . . ?
N5 C7 C8 129.8(7) . . ?
C12 C7 C8 122.2(8) . . ?
C38 N13 C52 107.2(7) . . ?
C38 N13 C61 126.0(7) . . ?
C52 N13 C61 126.7(7) . . ?
C36 N12 C41 106.6(8) . . ?
C36 N12 C59 124.6(10) . . ?
C36 N12 C60' 125.7(12) . . ?
C41 N12 C59 126.6(10) . . ?
C41 N12 C60' 123.4(11) . . ?
C17 C18 N3 132.9(7) . . ?
C17 C18 C13 121.8(7) . . ?
C13 C18 N3 105.3(6) . . ?
C7 C12 N2 106.3(7) . . ?
C11 C12 N2 131.7(7) . . ?
C11 C12 C7 121.9(7) . . ?
C2 C1 N1 107.0(6) . . ?
C18 C17 C16 116.6(8) . . ?
N4 C6 C5 123.1(7) . . ?
N7 C6 N4 112.1(8) . . ?
N7 C6 C5 124.7(8) . . ?
N14 C58 C53 109.0(7) . . ?
N14 C58 C57 131.6(9) . . ?
C53 C58 C57 119.4(9) . . ?
N6 C27 C28 110.3(7) . . ?
C9 C8 C7 115.2(8) . . ?
N11 C40 C39 123.8(7) . . ?
N14 C40 N11 111.0(7) . . ?
N14 C40 C39 125.2(8) . . ?
N3 C4 C3 120.2(7) . . ?
N6 C4 N3 112.9(7) . . ?
N6 C4 C3 126.8(7) . . ?
C38 C37 N8 110.0(6) . . ?
C58 C53 N11 104.3(8) . . ?
C54 C53 N11 132.0(8) . . ?
C54 C53 C58 123.7(8) . . ?
N10 C38 N13 110.9(7) . . ?
N10 C38 C37 123.8(7) . . ?
N13 C38 C37 125.1(7) . . ?
N6 C13 C18 107.9(7) . . ?
N6 C13 C14 130.5(8) . . ?
C14 C13 C18 121.6(7) . . ?
C40 C39 N8 110.9(6) . . ?
N8 C35 C36 107.0(7) . . ?
C52 C47 N10 106.0(7) . . ?
C48 C47 N10 132.3(8) . . ?
C48 C47 C52 121.7(8) . . ?
C10 C11 C12 115.5(8) . . ?
C24 C19 N4 106.2(8) . . ?
C20 C19 N4 132.8(9) . . ?
C20 C19 C24 121.0(9) . . ?
C4 C3 N1 108.6(6) . . ?
N13 C52 C47 107.8(7) . . ?
N13 C52 C51 130.3(8) . . ?
C51 C52 C47 121.9(9) . . ?
N12 C41 C42 130.0(9) . . ?
C46 C41 N12 107.4(8) . . ?
C46 C41 C42 122.6(10) . . ?
C10 C9 C8 121.8(8) . . ?
C41 C46 N9 106.6(8) . . ?
C45 C46 N9 132.5(8) . . ?
C45 C46 C41 120.9(8) . . ?
C17 C16 C15 121.7(9) . . ?
C56 C57 C58 117.2(10) . . ?
C47 C48 C49 115.5(9) . . ?
C6 C5 N1 109.6(7) . . ?
C50 C51 C52 116.0(9) . . ?
N7 C24 C19 106.9(8) . . ?
C23 C24 N7 131.5(10) . . ?
C23 C24 C19 121.5(11) . . ?
N5 C25 C26 111.2(7) . . ?
C21 C20 C19 118.2(12) . . ?
C15 C14 C13 115.7(8) . . ?
C57 C56 C55 122.7(9) . . ?
C53 C54 C55 116.0(10) . . ?
C11 C10 C9 123.4(8) . . ?
C46 C45 C44 117.6(10) . . ?
N13 C61 C62 111.1(7) . . ?
F15 C65 S5 110.2(7) . . ?
F15 C65 F13 107.9(9) . . ?
F13 C65 S5 109.7(7) . . ?
F14 C65 S5 109.7(7) . . ?
F14 C65 F15 110.3(8) . . ?
F14 C65 F13 108.9(9) . . ?
F12 C68 S4 111.2(7) . . ?
F11 C68 S4 112.3(9) . . ?
F11 C68 F12 106.6(9) . . ?
F10 C68 S4 111.9(8) . . ?
F10 C68 F12 108.2(10) . . ?
F10 C68 F11 106.5(10) . . ?
C43 C42 C41 114.0(10) . . ?
N14 C63 C64 109.8(9) . . ?
C14 C15 C16 122.6(8) . . ?
N7 C29 C30 111.3(10) . . ?
C44 C43 C42 123.8(9) . . ?
C20 C21 C22 119.9(12) . . ?
C43 C44 C45 120.8(10) . . ?
C54 C55 C56 121.1(10) . . ?
F24 C03E S8 109.3(8) . . ?
F24 C03E F23 109.4(10) . . ?
F23 C03E S8 109.6(10) . . ?
F22 C03E S8 109.7(8) . . ?
F22 C03E F24 109.7(11) . . ?
F22 C03E F23 109.2(10) . . ?
F9' C33' S3' 111.5(8) . . ?
F8' C33' S3' 110.9(8) . . ?
F8' C33' F9' 109.6(11) . . ?
F8' C33' F7' 107.9(11) . . ?
F7' C33' S3' 111.2(9) . . ?
F7' C33' F9' 105.5(11) . . ?
C23 C22 C21 122.9(11) . . ?
C22 C23 C24 116.6(11) . . ?
C50 C49 C48 122.7(10) . . ?
C49 C50 C51 122.0(10) . . ?
F4 C32 S2 106.7(10) . . ?
F5 C32 S2 109.9(9) . . ?
F5 C32 F4 110.5(14) . . ?
F5 C32 F6 113.2(15) . . ?
F6 C32 S2 108.4(11) . . ?
F6 C32 F4 107.8(11) . . ?
C60 C59 N12 107.1(14) . . ?
N12 C60' C59' 103.7(16) . . ?
F2' C31 S1' 109.8(13) . . ?
F2' C31 F3' 104.8(16) . . ?
F1' C31 S1' 113.1(14) . . ?
F1' C31 F2' 110.9(18) . . ?
F1' C31 F3' 109.5(17) . . ?
F3' C31 S1' 108.4(13) . . ?
F2 C31' S1 108.9(15) . . ?
F3 C31' F2 105(2) . . ?
F3 C31' S1 109.9(14) . . ?
F1 C31' F2 109(2) . . ?
F1 C31' F3 109.9(18) . . ?
F1 C31' S1 113.3(16) . . ?
O1 S1 C31' 99.2(8) . . ?
O2 S1 O1 108.9(14) . . ?
O2 S1 C31' 109.0(15) . . ?
O3 S1 O1 116.2(13) . . ?
O3 S1 C31' 105.8(13) . . ?
O3 S1 O2 116.1(18) . . ?
F21' C67' F19' 98(2) . . ?
F21' C67' S7' 110.9(14) . . ?
F19' C67' S7' 110.3(15) . . ?
F20' C67' F21' 116(2) . . ?
F20' C67' F19' 113(2) . . ?
F20' C67' S7' 108.6(18) . . ?
O21 S7' C67' 103.9(7) . . ?
O21 S7' O20' 113.5(8) . . ?
O21 S7' O19 113.8(6) . . ?
O20' S7' C67' 102.8(11) . . ?
O19 S7' C67' 102.3(7) . . ?
O19 S7' O20' 118.0(8) . . ?
Cl0A C69 Cl1 110(2) . . ?
F19 C67 F21 107(3) . . ?
F19 C67 F20 113(3) . . ?
F19 C67 S7 111(2) . . ?
F21 C67 S7 111(2) . . ?
F20 C67 F21 100(3) . . ?
F20 C67 S7 114(2) . . ?
O21 S7 O19 114.5(7) . . ?
O21 S7 C67 102.2(10) . . ?
O21 S7 O20 116.2(14) . . ?
O19 S7 C67 104.9(11) . . ?
O20 S7 O19 114.4(15) . . ?
O20 S7 C67 102.2(15) . . ?
F7 C33 S3 111(2) . . ?
F8 C33 F7 110(3) . . ?
F8 C33 F9 109(3) . . ?
F8 C33 S3 111(2) . . ?
F9 C33 F7 105(3) . . ?
F9 C33 S3 111(3) . . ?
O9 S3 C33 101(2) . . ?
O7 S3 C33 104(2) . . ?
O7 S3 O9 115(3) . . ?
O8 S3 C33 102.3(19) . . ?
O8 S3 O9 115(3) . . ?
O8 S3 O7 116(2) . . ?
N15' C71 C70' 166(3) . . ?
C70 C71 N15 140(3) . . ?
F18 C66 S6 109.7(10) . . ?
F18 C66 F16 108.7(17) . . ?
F18 C66 F17 111.4(16) . . ?
F16 C66 S6 108.7(13) . . ?
F17 C66 S6 110.5(14) . . ?
F17 C66 F16 107.8(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asrs11140
_database_code_depnum_ccdc_archive 'CCDC 1833324'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 F N7 O P Sn, 3(C F3 O3 S)'
_chemical_formula_sum            'C39 H48 F10 N7 O10 P S3 Sn'
_chemical_formula_weight         1210.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9482(10)
_cell_length_b                   13.7454(10)
_cell_length_c                   17.4270(13)
_cell_angle_alpha                81.027(3)
_cell_angle_beta                 71.795(2)
_cell_angle_gamma                62.150(2)
_cell_volume                     2604.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.227
_cell_measurement_theta_min      2.961
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0618 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9318. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         2.961
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8615
_reflns_number_total             10745
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.023
_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)+(0.0581P)²+5.3211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1229
_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
 N6-C27' \\sim N6-C27
 with sigma of 0.02
 C27'-C28' \\sim C27-C28
 with sigma of 0.02
 N6-C28' \\sim N6-C28
 with sigma of 0.04
 C33-F9 \\sim C33-F10 \\sim C33-F8
 with sigma of 0.02
 F9-F10 \\sim F10-F8 \\sim F8-F9
 with sigma of 0.04
 S3-F9 \\sim S3-F10 \\sim S3-F8
 with sigma of 0.04
 S3-O8 \\sim S3-O10 \\sim S3-O9
 with sigma of 0.02
 O8-O10 \\sim O10-O9 \\sim O8-O9
 with sigma of 0.04
 C33-O8 \\sim C33-O10 \\sim C33-O9
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C33 \\sim F9 \\sim F10 \\sim F8 \\sim S3 \\sim O8 \\sim O10 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C33, F9, F10, F8, S3, O8, O10, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C27'(0.78) H27a(0.78) H27b(0.78) C28'(0.78) H28a(0.78) H28b(0.78)
 H28c(0.78) C28(0.22) H28d(0.22) H28e(0.22) H28f(0.22) C27(0.22) H27c(0.22)
 H27d(0.22)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C3(H3a,H3b), C1(H1a,H1b), C29(H29a,H29b), C25(H25a,H25b),
 C27'(H27a,H27b), C36(H36a,H36b), C38(H38a,H38b), C34(H34a,H34b), C27(H27c,H27d)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C20(H20), C21(H21), C16(H16), C15(H15), C14(H14),
 C22(H22), C8(H8), C11(H11), C9(H9), C10(H10)
6.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C30(H30a,H30b,H30c), C28'(H28a,H28b,H28c), C37(H37a,H37b,
 H37c), C39(H39a,H39b,H39c), C35(H35a,H35b,H35c), C28(H28d,H28e,H28f)
;
_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 0.62221(2) 0.24250(2) 0.77036(2) 0.02629(9) Uani 1 1 d . . . . .
S2 S 0.71892(9) 0.48209(10) 0.47090(6) 0.0406(3) Uani 1 1 d . . . . .
S1 S 0.32895(10) 0.10300(10) 0.67594(8) 0.0487(3) Uani 1 1 d . . . . .
N3 N 0.4519(3) 0.2552(2) 0.84250(17) 0.0246(6) Uani 1 1 d . . . . .
N4 N 0.6392(3) 0.1390(2) 0.68572(18) 0.0281(7) Uani 1 1 d . . . . .
N1 N 0.4973(3) 0.3624(2) 0.69430(17) 0.0229(6) Uani 1 1 d . . . . .
N7 N 0.6175(3) 0.1193(3) 0.56927(18) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.5780(3) 0.3992(3) 0.80928(18) 0.0308(7) Uani 1 1 d . . . . .
N5 N 0.5218(3) 0.5761(3) 0.7833(2) 0.0364(8) Uani 1 1 d . . . . .
O6 O 0.6887(3) 0.4586(3) 0.4069(2) 0.0556(9) Uani 1 1 d . . . . .
N6 N 0.2534(3) 0.3379(3) 0.8692(2) 0.0379(8) Uani 1 1 d D . . . .
C4 C 0.3578(3) 0.3238(3) 0.8153(2) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.5972(3) 0.1900(3) 0.6226(2) 0.0265(7) Uani 1 1 d . . . . .
C18 C 0.4063(3) 0.2214(3) 0.9202(2) 0.0294(8) Uani 1 1 d . . . . .
C5 C 0.5452(3) 0.3115(3) 0.6126(2) 0.0294(8) Uani 1 1 d . . . . .
H5A H 0.478600 0.338214 0.586532 0.035 Uiso 1 1 calc R . . . .
H5B H 0.608489 0.332448 0.577711 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6777(3) 0.0143(3) 0.5988(2) 0.0329(8) Uani 1 1 d . . . . .
O7 O 0.7508(3) 0.3974(4) 0.5299(2) 0.0710(12) Uani 1 1 d . . . . .
F6 F 0.8446(4) 0.5682(4) 0.3644(3) 0.1213(19) Uani 1 1 d . . . . .
C19 C 0.6921(3) 0.0261(3) 0.6712(2) 0.0328(9) Uani 1 1 d . . . . .
F4 F 0.2975(4) -0.0520(3) 0.7698(3) 0.0971(13) Uani 1 1 d . . . . .
O2 O 0.3648(3) 0.1825(3) 0.6874(3) 0.0735(12) Uani 1 1 d . . . . .
O4 O 0.4166(4) 0.0225(4) 0.6159(3) 0.0754(12) Uani 1 1 d . . . . .
O5 O 0.6362(4) 0.5880(4) 0.5052(3) 0.0828(13) Uani 1 1 d . . . . .
C3 C 0.3698(3) 0.3764(3) 0.7335(2) 0.0294(8) Uani 1 1 d . . . . .
H3A H 0.312965 0.455832 0.738217 0.035 Uiso 1 1 calc R . . . .
H3B H 0.347120 0.343189 0.698914 0.035 Uiso 1 1 calc R . . . .
C2 C 0.5301(3) 0.4833(3) 0.7615(2) 0.0291(8) Uani 1 1 d . . . . .
C17 C 0.4646(4) 0.1536(3) 0.9763(2) 0.0391(9) Uani 1 1 d . . . . .
H17 H 0.550558 0.118312 0.965094 0.047 Uiso 1 1 calc R . . . .
C13 C 0.2815(4) 0.2742(4) 0.9364(2) 0.0396(10) Uani 1 1 d . . . . .
O3 O 0.2073(3) 0.1461(4) 0.6744(3) 0.0881(15) Uani 1 1 d . . . . .
C12 C 0.6057(4) 0.4396(4) 0.8649(2) 0.0396(10) Uani 1 1 d . . . . .
C1 C 0.5030(4) 0.4695(3) 0.6885(2) 0.0309(8) Uani 1 1 d . . . . .
H1A H 0.567097 0.470690 0.639637 0.037 Uiso 1 1 calc R . . . .
H1B H 0.424384 0.530818 0.683939 0.037 Uiso 1 1 calc R . . . .
F2 F 0.4432(4) -0.0268(4) 0.7776(3) 0.1167(16) Uani 1 1 d . . . . .
C23 C 0.7195(4) -0.0889(4) 0.5671(3) 0.0447(11) Uani 1 1 d . . . . .
H23 H 0.707836 -0.097084 0.517724 0.054 Uiso 1 1 calc R . . . .
F3 F 0.2611(4) 0.0867(4) 0.8326(2) 0.1120(15) Uani 1 1 d . . . . .
C20 C 0.7513(4) -0.0646(3) 0.7168(3) 0.0457(11) Uani 1 1 d . . . . .
H20 H 0.760856 -0.056495 0.766924 0.055 Uiso 1 1 calc R . . . .
C7 C 0.5701(4) 0.5509(4) 0.8484(3) 0.0441(11) Uani 1 1 d . . . . .
C29 C 0.5862(4) 0.1463(4) 0.4921(2) 0.0389(9) Uani 1 1 d . . . . .
H29A H 0.512425 0.217456 0.496574 0.047 Uiso 1 1 calc R . . . .
H29B H 0.568296 0.088926 0.479489 0.047 Uiso 1 1 calc R . . . .
F5 F 0.9473(3) 0.4023(5) 0.3952(3) 0.140(2) Uani 1 1 d . . . . .
C21 C 0.7948(5) -0.1663(4) 0.6848(3) 0.0560(13) Uani 1 1 d . . . . .
H21 H 0.837159 -0.230357 0.713115 0.067 Uiso 1 1 calc R . . . .
C16 C 0.3906(5) 0.1401(4) 1.0494(3) 0.0558(13) Uani 1 1 d . . . . .
H16 H 0.426606 0.092834 1.089307 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4724(4) 0.6849(3) 0.7449(3) 0.0454(11) Uani 1 1 d . . . . .
H25A H 0.423841 0.741747 0.787166 0.055 Uiso 1 1 calc R . . . .
H25B H 0.417622 0.687511 0.714842 0.055 Uiso 1 1 calc R . . . .
C15 C 0.2663(5) 0.1932(5) 1.0658(3) 0.0722(18) Uani 1 1 d . . . . .
H15 H 0.219258 0.181736 1.117158 0.087 Uiso 1 1 calc R . . . .
C26 C 0.5715(5) 0.7104(4) 0.6876(3) 0.0573(13) Uani 1 1 d . . . . .
H26A H 0.614779 0.658480 0.642791 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.628490 0.703777 0.716433 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.535477 0.785615 0.666385 0.086 Uiso 1 1 calc GR . . . .
F7 F 0.8930(5) 0.5237(5) 0.4752(3) 0.137(2) Uani 1 1 d . . . . .
C14 C 0.2068(5) 0.2622(5) 1.0111(3) 0.0641(15) Uani 1 1 d . . . . .
H14 H 0.120686 0.299302 1.023336 0.077 Uiso 1 1 calc R . . . .
C22 C 0.7785(4) -0.1777(4) 0.6118(3) 0.0558(13) Uani 1 1 d . . . . .
H22 H 0.809331 -0.249630 0.592405 0.067 Uiso 1 1 calc R . . . .
C27' C 0.1287(5) 0.4188(5) 0.8643(4) 0.0358(13) Uani 0.78 1 d D . P A 1
H27A H 0.082235 0.460430 0.915262 0.043 Uiso 0.78 1 calc R . P A 1
H27B H 0.133659 0.471748 0.819463 0.043 Uiso 0.78 1 calc R . P A 1
C30 C 0.6893(5) 0.1535(5) 0.4250(3) 0.0605(14) Uani 1 1 d . . . . .
H30A H 0.672913 0.158560 0.372894 0.091 Uiso 1 1 calc GR . . . .
H30B H 0.765092 0.087612 0.426195 0.091 Uiso 1 1 calc GR . . . .
H30C H 0.696826 0.218935 0.432217 0.091 Uiso 1 1 calc GR . . . .
C8 C 0.5873(5) 0.6153(5) 0.8923(4) 0.0659(16) Uani 1 1 d . . . . .
H8 H 0.562456 0.691682 0.881622 0.079 Uiso 1 1 calc R . . . .
C11 C 0.6589(5) 0.3868(5) 0.9267(3) 0.0565(13) Uani 1 1 d . . . . .
H11 H 0.681825 0.310855 0.938710 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6426(6) 0.5615(7) 0.9523(4) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.658070 0.602079 0.982959 0.102 Uiso 1 1 calc R . . . .
C31 C 0.3348(5) 0.0249(5) 0.7675(4) 0.0700(16) Uani 1 1 d . . . . .
C28' C 0.0660(6) 0.3582(6) 0.8504(4) 0.0552(17) Uani 0.78 1 d D . P A 1
H28A H 0.113386 0.315760 0.800646 0.083 Uiso 0.78 1 calc GR . P A 1
H28B H -0.015069 0.410905 0.845444 0.083 Uiso 0.78 1 calc GR . P A 1
H28C H 0.058390 0.308092 0.896109 0.083 Uiso 0.78 1 calc GR . P A 1
C32 C 0.8580(5) 0.4938(6) 0.4230(4) 0.078(2) Uani 1 1 d . . . . .
C10 C 0.6766(6) 0.4514(7) 0.9701(4) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.713142 0.419013 1.013024 0.095 Uiso 1 1 calc R . . . .
O1 O 0.7751(2) 0.2466(2) 0.69501(18) 0.0391(7) Uani 1 1 d . . . . .
P1 P 0.90901(9) 0.21595(10) 0.68525(7) 0.0400(3) Uani 1 1 d . . . . .
C36 C 0.9837(4) 0.2042(5) 0.5813(3) 0.0558(13) Uani 1 1 d . . . . .
H36A H 0.950196 0.277214 0.554945 0.067 Uiso 1 1 calc R . . . .
H36B H 1.071122 0.180661 0.573635 0.067 Uiso 1 1 calc R . . . .
C37 C 0.9701(6) 0.1220(6) 0.5406(4) 0.088(2) Uani 1 1 d . . . . .
H37A H 1.018536 0.113538 0.484068 0.133 Uiso 1 1 calc GR . . . .
H37B H 0.884424 0.148833 0.543079 0.133 Uiso 1 1 calc GR . . . .
H37C H 0.998423 0.050647 0.568655 0.133 Uiso 1 1 calc GR . . . .
F1 F 0.7028(2) 0.1397(2) 0.84489(15) 0.0505(7) Uani 1 1 d . . . . .
C39 C 0.8612(5) 0.4344(4) 0.6865(4) 0.0602(14) Uani 1 1 d . . . . .
H39A H 0.907021 0.433347 0.629736 0.090 Uiso 1 1 calc GR . . . .
H39B H 0.862279 0.489428 0.715425 0.090 Uiso 1 1 calc GR . . . .
H39C H 0.777059 0.453086 0.689732 0.090 Uiso 1 1 calc GR . . . .
C38 C 0.9190(5) 0.3214(5) 0.7247(4) 0.0637(15) Uani 1 1 d . . . . .
H38A H 0.879350 0.326191 0.783534 0.076 Uiso 1 1 calc R . . . .
H38B H 1.005769 0.300764 0.716960 0.076 Uiso 1 1 calc R . . . .
C34 C 0.9826(5) 0.0882(5) 0.7346(4) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.947620 0.038986 0.731208 0.099 Uiso 1 1 calc R . . . .
H34B H 1.069724 0.052948 0.704778 0.099 Uiso 1 1 calc R . . . .
C35 C 0.9720(7) 0.0974(8) 0.8252(5) 0.131(4) Uani 1 1 d . . . . .
H35A H 0.997267 0.152515 0.830343 0.197 Uiso 1 1 calc GR . . . .
H35B H 1.024482 0.025928 0.844793 0.197 Uiso 1 1 calc GR . . . .
H35C H 0.887571 0.119565 0.857288 0.197 Uiso 1 1 calc GR . . . .
C28 C 0.041(2) 0.454(2) 0.8974(18) 0.087(10) Uani 0.22 1 d D . P A 2
H28D H 0.059510 0.517027 0.887960 0.130 Uiso 0.22 1 calc GR . P A 2
H28E H 0.033999 0.430203 0.954027 0.130 Uiso 0.22 1 calc GR . P A 2
H28F H -0.035893 0.475385 0.885263 0.130 Uiso 0.22 1 calc GR . P A 2
C27 C 0.1395(14) 0.3626(18) 0.8445(13) 0.040(5) Uani 0.22 1 d D . P A 2
H27C H 0.148548 0.384865 0.786876 0.048 Uiso 0.22 1 calc R . P A 2
H27D H 0.123333 0.297430 0.853605 0.048 Uiso 0.22 1 calc R . P A 2
C33 C 0.9163(8) 0.2551(6) 1.2055(5) 0.118(3) Uani 1 1 d D U . . .
F9 F 1.0184(5) 0.1597(5) 1.1803(5) 0.190(3) Uani 1 1 d D U . . .
F10 F 0.9594(5) 0.3190(5) 1.2222(4) 0.152(2) Uani 1 1 d D U . . .
F8 F 0.8530(6) 0.2259(6) 1.2734(4) 0.227(4) Uani 1 1 d D U . . .
S3 S 0.83609(14) 0.31568(14) 1.13873(12) 0.0812(5) Uani 1 1 d D U . . .
O8 O 0.8031(6) 0.2310(6) 1.1211(5) 0.165(3) Uani 1 1 d D U . . .
O10 O 0.9171(4) 0.3384(4) 1.0669(3) 0.0911(14) Uani 1 1 d D U . . .
O9 O 0.7378(3) 0.4102(3) 1.1748(3) 0.0720(11) Uani 1 1 d D 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
Sn01 N3 2.109(3) . ?
Sn01 N4 2.099(3) . ?
Sn01 N1 2.293(3) . ?
Sn01 N2 2.119(3) . ?
Sn01 O1 2.026(3) . ?
Sn01 F1 1.915(2) . ?
S2 O6 1.415(3) . ?
S2 O7 1.423(3) . ?
S2 O5 1.428(4) . ?
S2 C32 1.804(5) . ?
S1 O2 1.433(4) . ?
S1 O4 1.433(4) . ?
S1 O3 1.408(4) . ?
S1 C31 1.780(7) . ?
N3 C4 1.322(4) . ?
N3 C18 1.399(4) . ?
N4 C6 1.332(5) . ?
N4 C19 1.401(5) . ?
N1 C5 1.502(4) . ?
N1 C3 1.506(4) . ?
N1 C1 1.494(4) . ?
N7 C6 1.329(5) . ?
N7 C24 1.387(5) . ?
N7 C29 1.467(5) . ?
N2 C2 1.329(5) . ?
N2 C12 1.394(5) . ?
N5 C2 1.334(5) . ?
N5 C7 1.384(6) . ?
N5 C25 1.468(6) . ?
N6 C4 1.328(4) . ?
N6 C13 1.386(5) . ?
N6 C27' 1.493(6) . ?
N6 C27 1.536(16) . ?
C4 C3 1.491(5) . ?
C6 C5 1.485(5) . ?
C18 C17 1.383(5) . ?
C18 C13 1.379(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C24 C19 1.377(6) . ?
C24 C23 1.396(6) . ?
F6 C32 1.319(6) . ?
C19 C20 1.396(6) . ?
F4 C31 1.343(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.482(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(6) . ?
C13 C14 1.396(6) . ?
C12 C7 1.387(7) . ?
C12 C11 1.384(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
F2 C31 1.300(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.374(7) . ?
F3 C31 1.336(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(7) . ?
C7 C8 1.386(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(6) . ?
F5 C32 1.278(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F7 C32 1.323(8) . ?
C14 H14 0.9500 . ?
C22 H22 0.9500 . ?
C27' H27A 0.9900 . ?
C27' H27B 0.9900 . ?
C27' C28' 1.493(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.372(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(10) . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C10 H10 0.9500 . ?
O1 P1 1.539(3) . ?
P1 C36 1.759(5) . ?
P1 C38 1.769(6) . ?
P1 C34 1.792(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.525(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.523(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.561(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 C27 1.478(17) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C33 F9 1.362(8) . ?
C33 F10 1.345(9) . ?
C33 F8 1.337(8) . ?
C33 S3 1.664(11) . ?
S3 O8 1.513(6) . ?
S3 O10 1.459(4) . ?
S3 O9 1.383(4) . ?

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
N3 Sn01 N1 79.00(10) . . ?
N3 Sn01 N2 90.34(11) . . ?
N4 Sn01 N3 94.17(11) . . ?
N4 Sn01 N1 77.18(11) . . ?
N4 Sn01 N2 151.94(12) . . ?
N2 Sn01 N1 76.53(11) . . ?
O1 Sn01 N3 173.48(11) . . ?
O1 Sn01 N4 86.51(12) . . ?
O1 Sn01 N1 94.86(10) . . ?
O1 Sn01 N2 86.07(12) . . ?
F1 Sn01 N3 91.42(11) . . ?
F1 Sn01 N4 102.49(12) . . ?
F1 Sn01 N1 170.33(10) . . ?
F1 Sn01 N2 105.07(12) . . ?
F1 Sn01 O1 94.76(11) . . ?
O6 S2 O7 116.5(2) . . ?
O6 S2 O5 113.5(2) . . ?
O6 S2 C32 104.5(3) . . ?
O7 S2 O5 113.2(3) . . ?
O7 S2 C32 103.6(2) . . ?
O5 S2 C32 103.6(3) . . ?
O2 S1 O4 114.3(2) . . ?
O2 S1 C31 102.1(3) . . ?
O4 S1 C31 102.8(3) . . ?
O3 S1 O2 115.0(3) . . ?
O3 S1 O4 115.7(3) . . ?
O3 S1 C31 104.4(3) . . ?
C4 N3 Sn01 115.6(2) . . ?
C4 N3 C18 107.3(3) . . ?
C18 N3 Sn01 136.3(2) . . ?
C6 N4 Sn01 115.4(2) . . ?
C6 N4 C19 106.1(3) . . ?
C19 N4 Sn01 138.3(3) . . ?
C5 N1 Sn01 106.5(2) . . ?
C5 N1 C3 110.3(3) . . ?
C3 N1 Sn01 109.3(2) . . ?
C1 N1 Sn01 108.3(2) . . ?
C1 N1 C5 111.1(3) . . ?
C1 N1 C3 111.2(3) . . ?
C6 N7 C24 107.2(3) . . ?
C6 N7 C29 126.9(3) . . ?
C24 N7 C29 125.9(3) . . ?
C2 N2 Sn01 115.4(2) . . ?
C2 N2 C12 106.7(3) . . ?
C12 N2 Sn01 136.6(3) . . ?
C2 N5 C7 107.4(4) . . ?
C2 N5 C25 126.6(4) . . ?
C7 N5 C25 126.0(4) . . ?
C4 N6 C13 107.2(3) . . ?
C4 N6 C27' 127.0(4) . . ?
C4 N6 C27 122.5(8) . . ?
C13 N6 C27' 125.3(4) . . ?
C13 N6 C27 122.5(9) . . ?
N3 C4 N6 111.6(3) . . ?
N3 C4 C3 123.2(3) . . ?
N6 C4 C3 125.1(3) . . ?
N4 C6 C5 121.7(3) . . ?
N7 C6 N4 112.0(3) . . ?
N7 C6 C5 126.0(3) . . ?
C17 C18 N3 131.2(4) . . ?
C13 C18 N3 106.5(3) . . ?
C13 C18 C17 122.2(4) . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
C6 C5 N1 108.9(3) . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N7 C24 C23 130.9(4) . . ?
C19 C24 N7 107.0(3) . . ?
C19 C24 C23 122.1(4) . . ?
C24 C19 N4 107.6(3) . . ?
C24 C19 C20 121.9(4) . . ?
C20 C19 N4 130.5(4) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 N1 111.8(3) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N2 C2 N5 111.7(3) . . ?
N2 C2 C1 122.5(3) . . ?
N5 C2 C1 125.6(3) . . ?
C18 C17 H17 121.9 . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 H17 121.9 . . ?
N6 C13 C14 131.0(4) . . ?
C18 C13 N6 107.4(3) . . ?
C18 C13 C14 121.5(4) . . ?
C7 C12 N2 107.3(4) . . ?
C11 C12 N2 130.7(5) . . ?
C11 C12 C7 122.0(4) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 N1 109.3(3) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C24 C23 H23 122.1 . . ?
C22 C23 C24 115.7(5) . . ?
C22 C23 H23 122.1 . . ?
C19 C20 H20 121.9 . . ?
C21 C20 C19 116.1(5) . . ?
C21 C20 H20 121.9 . . ?
N5 C7 C12 106.9(4) . . ?
N5 C7 C8 131.4(5) . . ?
C8 C7 C12 121.8(5) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 C30 110.7(4) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(4) . . ?
C22 C21 H21 119.1 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
N5 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
N5 C25 C26 111.9(4) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C16 C15 H15 118.5 . . ?
C16 C15 C14 123.0(4) . . ?
C14 C15 H15 118.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14 122.2 . . ?
C15 C14 C13 115.5(5) . . ?
C15 C14 H14 122.2 . . ?
C23 C22 C21 122.4(4) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N6 C27' H27A 109.9 . . ?
N6 C27' H27B 109.9 . . ?
H27A C27' H27B 108.3 . . ?
C28' C27' N6 108.9(5) . . ?
C28' C27' H27A 109.9 . . ?
C28' C27' H27B 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C8 H8 122.2 . . ?
C9 C8 C7 115.7(6) . . ?
C9 C8 H8 122.2 . . ?
C12 C11 H11 122.0 . . ?
C12 C11 C10 116.0(6) . . ?
C10 C11 H11 122.0 . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.1(6) . . ?
C10 C9 H9 118.5 . . ?
F4 C31 S1 111.0(5) . . ?
F2 C31 S1 113.4(5) . . ?
F2 C31 F4 106.4(5) . . ?
F2 C31 F3 107.7(6) . . ?
F3 C31 S1 112.4(4) . . ?
F3 C31 F4 105.4(5) . . ?
C27' C28' H28A 109.5 . . ?
C27' C28' H28B 109.5 . . ?
C27' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
F6 C32 S2 111.3(4) . . ?
F6 C32 F7 107.3(6) . . ?
F5 C32 S2 112.7(5) . . ?
F5 C32 F6 109.3(6) . . ?
F5 C32 F7 104.7(5) . . ?
F7 C32 S2 111.3(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 H10 119.3 . . ?
P1 O1 Sn01 145.10(18) . . ?
O1 P1 C36 107.7(2) . . ?
O1 P1 C38 109.9(2) . . ?
O1 P1 C34 112.1(2) . . ?
C36 P1 C38 108.8(3) . . ?
C36 P1 C34 109.0(3) . . ?
C38 P1 C34 109.3(3) . . ?
P1 C36 H36A 109.1 . . ?
P1 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 P1 112.4(4) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
P1 C38 H38A 108.7 . . ?
P1 C38 H38B 108.7 . . ?
C39 C38 P1 114.4(4) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
P1 C34 H34A 108.5 . . ?
P1 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 P1 115.2(6) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
N6 C27 H27C 110.9 . . ?
N6 C27 H27D 110.9 . . ?
C28 C27 N6 104.1(17) . . ?
C28 C27 H27C 110.9 . . ?
C28 C27 H27D 110.9 . . ?
H27C C27 H27D 108.9 . . ?
F9 C33 S3 115.1(7) . . ?
F10 C33 F9 103.1(8) . . ?
F10 C33 S3 111.3(5) . . ?
F8 C33 F9 103.9(6) . . ?
F8 C33 F10 110.6(9) . . ?
F8 C33 S3 112.3(7) . . ?
O8 S3 C33 105.1(5) . . ?
O10 S3 C33 106.5(3) . . ?
O10 S3 O8 110.7(4) . . ?
O9 S3 C33 106.4(3) . . ?
O9 S3 O8 114.5(3) . . ?
O9 S3 O10 112.9(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 149.8 15.0 '1/3 MeCN'
2 0.165 0.378 0.191 11.4 0.3 ?
3 0.264 0.264 0.533 7.2 0.1 ?
4 0.736 0.736 0.467 7.2 0.1 ?
5 0.835 0.622 0.809 11.4 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_asrs12123_c2c_new_1
_database_code_depnum_ccdc_archive 'CCDC 1835099'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 N7 Sn, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H33 F6 N7 O6 S2 Sn'
_chemical_formula_weight         908.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.9160(9)
_cell_length_b                   18.9906(7)
_cell_length_c                   18.5755(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.133(2)
_cell_angle_gamma                90
_cell_volume                     7601.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.251
_cell_measurement_theta_min      3.395
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    7.100
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1329 before and 0.0935 after correction. The Ratio of minimum to maximum transmission is 0.5636. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         3.102
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6049
_reflns_number_total             7204
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7204
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.115
_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)+144.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1567
_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
 F00I-C01I \\sim F00J-C01I
 with sigma of 0.02
 F01D-C01I \\sim F0AA-C01I
 with sigma of 0.02
 F01E-C01I \\sim F01F-C01I
 with sigma of 0.02
3. Others
 Sof(F0AA)=Sof(F01F)=Sof(F00J)=1-FVAR(1)
 Sof(F00I)=Sof(F01D)=Sof(F01E)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00Q(H00C,H00D), C00R(H00E,H00F), C00S(H00G,H00H), C013(H01A,
 H01B), C015(H01C,H01D)
4.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C014(H014), C016(H016), C017(H017), C019(H019), C01A(H01H), C01G(H01L)
4.c Idealised Me refined as rotating group:
 C018(H01E,H01F,H01G), C01B(H01I,H01J,H01K), C01H(H01M,H01N,H01O)
;
_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 0.69821(2) 0.43292(2) 0.74608(3) 0.03186(14) Uani 1 1 d . . . . .
S002 S 0.85857(9) 0.40331(10) 0.88615(11) 0.0446(4) Uani 1 1 d . . . . .
S003 S 0.82965(9) 0.13289(11) 0.64744(12) 0.0537(5) Uani 1 1 d . . . . .
O004 O 0.8080(2) 0.3727(3) 0.8109(3) 0.0482(12) Uani 1 1 d . . . . .
F005 F 0.8889(3) 0.4741(2) 0.7922(3) 0.0723(14) Uani 1 1 d . . . . .
F006 F 0.9315(3) 0.3738(3) 0.8270(4) 0.0788(17) Uani 1 1 d . . . . .
N007 N 0.6004(2) 0.4289(3) 0.6325(3) 0.0343(11) Uani 1 1 d . . . . .
N008 N 0.5293(3) 0.3836(3) 0.5134(4) 0.0444(14) Uani 1 1 d . . . . .
N009 N 0.7014(2) 0.3536(3) 0.6381(3) 0.0323(11) Uani 1 1 d . . . . .
F00A F 0.9640(3) 0.4576(4) 0.9153(4) 0.0903(18) Uani 1 1 d . . . . .
N00B N 0.7229(2) 0.4932(3) 0.6529(3) 0.0344(12) Uani 1 1 d . . . . .
O00C O 0.8389(3) 0.0930(3) 0.5907(4) 0.0629(15) Uani 1 1 d . . . . .
N00D N 0.7674(3) 0.4975(3) 0.5759(3) 0.0437(14) Uani 1 1 d . . . . .
N00E N 0.6664(3) 0.3138(3) 0.7523(4) 0.0376(12) Uani 1 1 d . . . . .
N00F N 0.6505(3) 0.2024(3) 0.7101(4) 0.0417(13) Uani 1 1 d . . . . .
C00G C 0.4978(3) 0.4212(4) 0.5453(4) 0.0399(15) Uani 1 1 d . . . . .
C00H C 0.5426(3) 0.4487(4) 0.6187(4) 0.0346(14) Uani 1 1 d . . . . .
F00I F 0.878(2) 0.253(3) 0.717(3) 0.130(16) Uani 0.48(4) 1 d D . P A 1
C00J C 0.5905(3) 0.3888(3) 0.5683(4) 0.0353(14) Uani 1 1 d . . . . .
O00K O 0.8418(3) 0.4690(3) 0.9064(4) 0.0737(19) Uani 1 1 d . . . . .
C00L C 0.6753(3) 0.2663(3) 0.7096(4) 0.0360(14) Uani 1 1 d . . . . .
O00M O 0.8916(3) 0.3545(4) 0.9516(5) 0.090(2) Uani 1 1 d . . . . .
C00N C 0.7259(3) 0.5633(3) 0.6338(4) 0.0375(14) Uani 1 1 d . . . . .
C00O C 0.7475(3) 0.4572(4) 0.6167(4) 0.0385(15) Uani 1 1 d . . . . .
C00P C 0.7512(3) 0.3795(4) 0.6229(4) 0.0369(15) Uani 1 1 d . . . . .
H00A H 0.792295 0.364975 0.669149 0.044 Uiso 1 1 calc R . . . .
H00B H 0.745764 0.359059 0.570598 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.7135(3) 0.2809(3) 0.6702(4) 0.0400(15) Uani 1 1 d . . . . .
H00C H 0.758049 0.275065 0.711686 0.048 Uiso 1 1 calc R . . . .
H00D H 0.702593 0.247353 0.624094 0.048 Uiso 1 1 calc R . . . .
C00R C 0.6408(3) 0.3579(3) 0.5583(4) 0.0386(15) Uani 1 1 d . . . . .
H00E H 0.646305 0.386738 0.518076 0.046 Uiso 1 1 calc R . . . .
H00F H 0.628331 0.310015 0.534687 0.046 Uiso 1 1 calc R . . . .
C00S C 0.6507(4) 0.1371(4) 0.6676(5) 0.0483(18) Uani 1 1 d . . . . .
H00G H 0.652310 0.096206 0.701699 0.058 Uiso 1 1 calc R . . . .
H00H H 0.688424 0.135946 0.662618 0.058 Uiso 1 1 calc R . . . .
C00T C 0.4355(3) 0.4330(4) 0.5149(6) 0.055(2) Uani 1 1 d . . . . .
H00T H 0.404705 0.413444 0.463454 0.066 Uiso 1 1 calc R . . . .
C00U C 0.7530(4) 0.5668(4) 0.5855(4) 0.0445(17) Uani 1 1 d . . . . .
C00V C 0.6233(4) 0.2119(4) 0.7586(5) 0.0499(18) Uani 1 1 d . . . . .
C00W C 0.9143(4) 0.4277(3) 0.8545(5) 0.0441(17) Uani 1 1 d . . . . .
C00X C 0.6325(3) 0.2813(4) 0.7839(4) 0.0434(16) Uani 1 1 d . . . . .
C00Y C 0.5269(4) 0.4916(5) 0.6667(5) 0.0509(19) Uani 1 1 d . . . . .
H00Y H 0.557753 0.511513 0.717789 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.7043(3) 0.6242(4) 0.6541(5) 0.0515(19) Uani 1 1 d . . . . .
H00Z H 0.686394 0.622497 0.688713 0.062 Uiso 1 1 calc R . . . .
C010 C 0.7105(4) 0.6863(4) 0.6212(6) 0.066(3) Uani 1 1 d . . . . .
H010 H 0.696000 0.728705 0.632808 0.079 Uiso 1 1 calc R . . . .
C011 C 0.7373(5) 0.6888(4) 0.5717(6) 0.073(3) Uani 1 1 d . . . . .
H011 H 0.739591 0.732899 0.549256 0.087 Uiso 1 1 calc R . . . .
C012 C 0.4646(4) 0.5034(5) 0.6361(6) 0.063(2) Uani 1 1 d . . . . .
H012 H 0.452117 0.532384 0.666824 0.075 Uiso 1 1 calc R . . . .
C013 C 0.8015(4) 0.4748(5) 0.5342(5) 0.059(2) Uani 1 1 d . . . . .
H01A H 0.791409 0.506819 0.487055 0.070 Uiso 1 1 calc R . . . .
H01B H 0.787775 0.426818 0.511406 0.070 Uiso 1 1 calc R . . . .
C014 C 0.4200(4) 0.4743(4) 0.5623(6) 0.056(2) Uani 1 1 d . . . . .
H014 H 0.377432 0.482918 0.543773 0.067 Uiso 1 1 calc R . . . .
C015 C 0.4985(4) 0.3441(4) 0.4341(5) 0.065(2) Uani 1 1 d . . . . .
H01C H 0.528831 0.334741 0.415706 0.078 Uiso 1 1 calc R . . . .
H01D H 0.464606 0.373111 0.390874 0.078 Uiso 1 1 calc R . . . .
C016 C 0.7604(4) 0.6309(5) 0.5538(5) 0.062(2) Uani 1 1 d . . . . .
H016 H 0.780369 0.633591 0.521691 0.075 Uiso 1 1 calc R . . . .
C017 C 0.5930(4) 0.1645(5) 0.7835(6) 0.067(2) Uani 1 1 d . . . . .
H017 H 0.585869 0.116985 0.765104 0.080 Uiso 1 1 calc R . . . .
C018 C 0.5948(5) 0.1310(4) 0.5831(6) 0.072(3) Uani 1 1 d . . . . .
H01E H 0.592643 0.171779 0.549479 0.109 Uiso 1 1 calc GR . . . .
H01F H 0.557478 0.129328 0.588047 0.109 Uiso 1 1 calc GR . . . .
H01G H 0.597615 0.087769 0.556345 0.109 Uiso 1 1 calc GR . . . .
C019 C 0.6120(4) 0.3073(5) 0.8359(5) 0.058(2) Uani 1 1 d . . . . .
H019 H 0.617630 0.355349 0.852400 0.069 Uiso 1 1 calc R . . . .
C01A C 0.5740(4) 0.1903(6) 0.8357(6) 0.077(3) Uani 1 1 d . . . . .
H01H H 0.553699 0.159461 0.854809 0.092 Uiso 1 1 calc R . . . .
C01B C 0.8703(5) 0.4745(7) 0.5922(6) 0.083(3) Uani 1 1 d . . . . .
H01I H 0.891223 0.461530 0.561296 0.124 Uiso 1 1 calc GR . . . .
H01J H 0.880819 0.440193 0.636758 0.124 Uiso 1 1 calc GR . . . .
H01K H 0.883919 0.521463 0.616346 0.124 Uiso 1 1 calc GR . . . .
O01C O 0.8597(8) 0.1033(6) 0.7287(6) 0.183(6) Uani 1 1 d . . . . .
F01D F 0.9258(10) 0.2104(11) 0.663(2) 0.111(11) Uani 0.48(4) 1 d D . P A 1
F01E F 0.8371(11) 0.2509(12) 0.5826(15) 0.098(7) Uani 0.48(4) 1 d D . P A 1
C01G C 0.5834(5) 0.2608(7) 0.8622(6) 0.079(3) Uani 1 1 d . . . . .
H01L H 0.569728 0.276458 0.898911 0.095 Uiso 1 1 calc R . . . .
C01H C 0.4723(6) 0.2759(5) 0.4424(8) 0.116(5) Uani 1 1 d . . . . .
H01M H 0.459593 0.247320 0.392466 0.174 Uiso 1 1 calc GR . . . .
H01N H 0.436300 0.285050 0.448921 0.174 Uiso 1 1 calc GR . . . .
H01O H 0.503991 0.250522 0.491346 0.174 Uiso 1 1 calc GR . . . .
C01I C 0.8738(5) 0.2109(7) 0.6652(8) 0.093(4) Uani 1 1 d D . . . .
O1 O 0.7704(3) 0.1559(4) 0.6210(7) 0.126(4) Uani 1 1 d . . . . .
F0AA F 0.8654(17) 0.2571(17) 0.714(2) 0.090(8) Uani 0.52(4) 1 d D . P A 2
F01F F 0.9377(6) 0.1800(13) 0.7225(18) 0.110(10) Uani 0.52(4) 1 d D . P A 2
F00J F 0.878(2) 0.2360(10) 0.610(2) 0.147(18) Uani 0.52(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 N007 2.288(5) . ?
Sn01 N009 2.541(5) . ?
Sn01 N00B 2.399(5) . ?
Sn01 N00E 2.419(5) . ?
S002 O004 1.452(5) . ?
S002 O00K 1.425(6) . ?
S002 O00M 1.418(7) . ?
S002 C00W 1.820(8) . ?
S003 O00C 1.408(5) . ?
S003 O01C 1.422(9) . ?
S003 C01I 1.775(14) . ?
S003 O1 1.373(7) . ?
F005 C00W 1.333(9) . ?
F006 C00W 1.306(8) . ?
N007 C00H 1.384(8) . ?
N007 C00J 1.327(8) . ?
N008 C00G 1.394(9) . ?
N008 C00J 1.347(9) . ?
N008 C015 1.479(9) . ?
N009 C00P 1.487(8) . ?
N009 C00Q 1.474(8) . ?
N009 C00R 1.496(9) . ?
F00A C00W 1.314(9) . ?
N00B C00N 1.390(8) . ?
N00B C00O 1.307(8) . ?
N00D C00O 1.334(8) . ?
N00D C00U 1.399(9) . ?
N00D C013 1.472(9) . ?
N00E C00L 1.290(8) . ?
N00E C00X 1.393(9) . ?
N00F C00L 1.363(8) . ?
N00F C00S 1.471(9) . ?
N00F C00V 1.384(10) . ?
C00G C00H 1.361(9) . ?
C00G C00T 1.378(10) . ?
C00H C00Y 1.398(10) . ?
F00I C01I 1.21(2) . ?
C00J C00R 1.478(9) . ?
C00L C00Q 1.489(9) . ?
C00N C00U 1.370(10) . ?
C00N C00Z 1.404(10) . ?
C00O C00P 1.480(10) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S H00G 0.9900 . ?
C00S H00H 0.9900 . ?
C00S C018 1.490(11) . ?
C00T H00T 0.9500 . ?
C00T C014 1.372(12) . ?
C00U C016 1.404(10) . ?
C00V C00X 1.379(11) . ?
C00V C017 1.395(10) . ?
C00X C019 1.389(11) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.379(11) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.372(12) . ?
C010 H010 0.9500 . ?
C010 C011 1.382(14) . ?
C011 H011 0.9500 . ?
C011 C016 1.359(14) . ?
C012 H012 0.9500 . ?
C012 C014 1.375(13) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01B 1.499(13) . ?
C014 H014 0.9500 . ?
C015 H01C 0.9900 . ?
C015 H01D 0.9900 . ?
C015 C01H 1.491(14) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01A 1.366(14) . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01G 1.371(12) . ?
C01A H01H 0.9500 . ?
C01A C01G 1.405(16) . ?
C01B H01I 0.9800 . ?
C01B H01J 0.9800 . ?
C01B H01K 0.9800 . ?
F01D C01I 1.317(18) . ?
F01E C01I 1.536(19) . ?
C01G H01L 0.9500 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01I F0AA 1.35(2) . ?
C01I F01F 1.519(18) . ?
C01I F00J 1.18(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Sn01 N009 72.12(18) . . ?
N007 Sn01 N00B 83.71(18) . . ?
N007 Sn01 N00E 77.87(19) . . ?
N00B Sn01 N009 65.92(17) . . ?
N00B Sn01 N00E 133.56(18) . . ?
N00E Sn01 N009 67.90(17) . . ?
O004 S002 C00W 103.0(3) . . ?
O00K S002 O004 112.2(3) . . ?
O00K S002 C00W 103.6(4) . . ?
O00M S002 O004 114.4(4) . . ?
O00M S002 O00K 117.9(5) . . ?
O00M S002 C00W 103.6(4) . . ?
O00C S003 O01C 112.7(5) . . ?
O00C S003 C01I 105.6(4) . . ?
O01C S003 C01I 100.7(8) . . ?
O1 S003 O00C 117.0(5) . . ?
O1 S003 O01C 113.9(8) . . ?
O1 S003 C01I 104.9(5) . . ?
C00H N007 Sn01 133.6(4) . . ?
C00J N007 Sn01 118.7(4) . . ?
C00J N007 C00H 106.4(5) . . ?
C00G N008 C015 124.2(6) . . ?
C00J N008 C00G 107.7(6) . . ?
C00J N008 C015 128.1(7) . . ?
C00P N009 Sn01 108.3(4) . . ?
C00P N009 C00R 108.5(5) . . ?
C00Q N009 Sn01 108.5(4) . . ?
C00Q N009 C00P 111.5(5) . . ?
C00Q N009 C00R 110.6(5) . . ?
C00R N009 Sn01 109.5(3) . . ?
C00N N00B Sn01 135.0(4) . . ?
C00O N00B Sn01 118.6(4) . . ?
C00O N00B C00N 105.7(5) . . ?
C00O N00D C00U 106.0(6) . . ?
C00O N00D C013 127.4(7) . . ?
C00U N00D C013 126.5(6) . . ?
C00L N00E Sn01 117.6(4) . . ?
C00L N00E C00X 106.1(6) . . ?
C00X N00E Sn01 135.8(5) . . ?
C00L N00F C00S 128.5(6) . . ?
C00L N00F C00V 105.1(6) . . ?
C00V N00F C00S 126.4(6) . . ?
C00H C00G N008 105.6(6) . . ?
C00H C00G C00T 122.4(7) . . ?
C00T C00G N008 131.9(7) . . ?
N007 C00H C00Y 129.6(6) . . ?
C00G C00H N007 109.5(6) . . ?
C00G C00H C00Y 120.8(6) . . ?
N007 C00J N008 110.7(6) . . ?
N007 C00J C00R 123.5(6) . . ?
N008 C00J C00R 125.7(6) . . ?
N00E C00L N00F 113.6(6) . . ?
N00E C00L C00Q 121.3(6) . . ?
N00F C00L C00Q 124.9(6) . . ?
N00B C00N C00Z 130.1(7) . . ?
C00U C00N N00B 108.7(6) . . ?
C00U C00N C00Z 121.2(7) . . ?
N00B C00O N00D 113.4(6) . . ?
N00B C00O C00P 120.5(6) . . ?
N00D C00O C00P 126.2(6) . . ?
N009 C00P H00A 110.0 . . ?
N009 C00P H00B 110.0 . . ?
C00O C00P N009 108.7(5) . . ?
C00O C00P H00A 110.0 . . ?
C00O C00P H00B 110.0 . . ?
H00A C00P H00B 108.3 . . ?
N009 C00Q C00L 108.8(5) . . ?
N009 C00Q H00C 109.9 . . ?
N009 C00Q H00D 109.9 . . ?
C00L C00Q H00C 109.9 . . ?
C00L C00Q H00D 109.9 . . ?
H00C C00Q H00D 108.3 . . ?
N009 C00R H00E 108.9 . . ?
N009 C00R H00F 108.9 . . ?
C00J C00R N009 113.3(5) . . ?
C00J C00R H00E 108.9 . . ?
C00J C00R H00F 108.9 . . ?
H00E C00R H00F 107.7 . . ?
N00F C00S H00G 109.2 . . ?
N00F C00S H00H 109.2 . . ?
N00F C00S C018 112.2(6) . . ?
H00G C00S H00H 107.9 . . ?
C018 C00S H00G 109.2 . . ?
C018 C00S H00H 109.2 . . ?
C00G C00T H00T 121.6 . . ?
C014 C00T C00G 116.9(8) . . ?
C014 C00T H00T 121.6 . . ?
N00D C00U C016 131.8(8) . . ?
C00N C00U N00D 106.3(6) . . ?
C00N C00U C016 121.9(8) . . ?
N00F C00V C017 131.0(8) . . ?
C00X C00V N00F 107.1(6) . . ?
C00X C00V C017 121.9(8) . . ?
F005 C00W S002 109.9(5) . . ?
F006 C00W S002 112.2(5) . . ?
F006 C00W F005 106.6(6) . . ?
F006 C00W F00A 108.8(7) . . ?
F00A C00W S002 112.0(6) . . ?
F00A C00W F005 107.0(6) . . ?
C00V C00X N00E 108.2(6) . . ?
C00V C00X C019 121.4(7) . . ?
C019 C00X N00E 130.3(7) . . ?
C00H C00Y H00Y 121.7 . . ?
C012 C00Y C00H 116.7(8) . . ?
C012 C00Y H00Y 121.7 . . ?
C00N C00Z H00Z 121.8 . . ?
C010 C00Z C00N 116.4(9) . . ?
C010 C00Z H00Z 121.8 . . ?
C00Z C010 H010 119.2 . . ?
C00Z C010 C011 121.7(9) . . ?
C011 C010 H010 119.2 . . ?
C010 C011 H011 118.6 . . ?
C016 C011 C010 122.8(8) . . ?
C016 C011 H011 118.6 . . ?
C00Y C012 H012 119.2 . . ?
C014 C012 C00Y 121.6(8) . . ?
C014 C012 H012 119.2 . . ?
N00D C013 H01A 109.2 . . ?
N00D C013 H01B 109.2 . . ?
N00D C013 C01B 112.2(7) . . ?
H01A C013 H01B 107.9 . . ?
C01B C013 H01A 109.2 . . ?
C01B C013 H01B 109.2 . . ?
C00T C014 C012 121.5(7) . . ?
C00T C014 H014 119.2 . . ?
C012 C014 H014 119.2 . . ?
N008 C015 H01C 109.2 . . ?
N008 C015 H01D 109.2 . . ?
N008 C015 C01H 111.9(9) . . ?
H01C C015 H01D 107.9 . . ?
C01H C015 H01C 109.2 . . ?
C01H C015 H01D 109.2 . . ?
C00U C016 H016 122.0 . . ?
C011 C016 C00U 116.0(9) . . ?
C011 C016 H016 122.0 . . ?
C00V C017 H017 121.8 . . ?
C01A C017 C00V 116.3(9) . . ?
C01A C017 H017 121.8 . . ?
C00S C018 H01E 109.5 . . ?
C00S C018 H01F 109.5 . . ?
C00S C018 H01G 109.5 . . ?
H01E C018 H01F 109.5 . . ?
H01E C018 H01G 109.5 . . ?
H01F C018 H01G 109.5 . . ?
C00X C019 H019 121.4 . . ?
C01G C019 C00X 117.2(9) . . ?
C01G C019 H019 121.4 . . ?
C017 C01A H01H 118.9 . . ?
C017 C01A C01G 122.2(8) . . ?
C01G C01A H01H 118.9 . . ?
C013 C01B H01I 109.5 . . ?
C013 C01B H01J 109.5 . . ?
C013 C01B H01K 109.5 . . ?
H01I C01B H01J 109.5 . . ?
H01I C01B H01K 109.5 . . ?
H01J C01B H01K 109.5 . . ?
C019 C01G C01A 121.0(9) . . ?
C019 C01G H01L 119.5 . . ?
C01A C01G H01L 119.5 . . ?
C015 C01H H01M 109.5 . . ?
C015 C01H H01N 109.5 . . ?
C015 C01H H01O 109.5 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
F00I C01I S003 120(3) . . ?
F00I C01I F01D 109(3) . . ?
F00I C01I F01E 103(3) . . ?
F01D C01I S003 121.1(10) . . ?
F01D C01I F01E 94.2(16) . . ?
F01E C01I S003 102.9(11) . . ?
F0AA C01I S003 112.0(18) . . ?
F0AA C01I F01F 103.9(19) . . ?
F01F C01I S003 98.2(10) . . ?
F00J C01I S003 119.2(15) . . ?
F00J C01I F0AA 116(2) . . ?
F00J C01I F01F 104(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asrs1nonumb_p21c
_database_code_depnum_ccdc_archive 'CCDC 1869786'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_asrs1nonumb_p21c    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: These reflections were blocked by beam stop.
;
# Added during the CSD deposition process: Tuesday 25 September 2018 06:07 PM
# end Validation Reply Form

_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C31 H33 F4 N7 O3 S Sn, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H39 F10 N10 O9 S3 Sn'
_chemical_formula_weight         1160.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.0131(16)
_cell_length_b                   15.7030(13)
_cell_length_c                   18.0608(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.540(2)
_cell_angle_gamma                90
_cell_volume                     4865.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.230
_cell_measurement_theta_min      2.853
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0726 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.9032. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            154302
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.255
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_temperature      170.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10574
_reflns_number_total             13121
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         13121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.115
_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)+(0.0497P)²+34.6873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1759
_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 body (RIGU) restrains
 F4, F3, O3, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C5(H5a,H5b), C1(H1a,H1b), C27(H27a,H27b), C25(H25a,H25b),
 C29(H29a,H29b)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C22(H22), C14(H14), C23(H23), C11(H11),
 C15(H15), C21(H21), C8(H8), C10(H10), C9(H9)
3.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C37(H37a,H37b,
 H37c), C35(H35a,H35b,H35c)
;
_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 0.16715(2) 0.53877(2) 0.31092(2) 0.02153(9) Uani 1 1 d . . . . .
S2 S 0.48507(7) 0.57706(8) 0.61463(7) 0.0280(2) Uani 1 1 d . . . . .
S1 S 0.04638(8) 0.38217(10) 0.30176(10) 0.0430(3) Uani 1 1 d . . . . .
S3 S 0.69857(9) 0.82327(8) 0.59248(9) 0.0378(3) Uani 1 1 d . . . . .
F1 F 0.07356(18) 0.6033(2) 0.2770(2) 0.0362(7) Uani 1 1 d . . . . .
O1 O 0.1176(2) 0.4172(2) 0.2984(2) 0.0290(7) Uani 1 1 d . . . . .
N4 N 0.2837(2) 0.4720(2) 0.3502(2) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.2418(2) 0.6452(2) 0.3382(2) 0.0222(7) Uani 1 1 d . . . . .
O6 O 0.5454(2) 0.6120(2) 0.5952(2) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.2029(2) 0.5202(3) 0.4371(2) 0.0261(8) Uani 1 1 d . . . . .
F2 F 0.0288(3) 0.2720(3) 0.3985(3) 0.0647(12) Uani 1 1 d . . . . .
N0AA N 0.1699(2) 0.5124(2) 0.1990(2) 0.0233(7) Uani 1 1 d . . . . .
N6 N 0.3622(2) 0.6940(2) 0.3895(2) 0.0252(8) Uani 1 1 d . . . . .
O8 O 0.7459(3) 0.8939(2) 0.5910(3) 0.0435(10) Uani 1 1 d . . . . .
N5 N 0.2809(2) 0.4626(3) 0.5542(2) 0.0276(8) Uani 1 1 d . . . . .
C3 C 0.3446(2) 0.5386(3) 0.3623(3) 0.0204(8) Uani 1 1 d . . . . .
H3A H 0.391015 0.527029 0.414322 0.025 Uiso 1 1 calc R . . . .
H3B H 0.360621 0.534397 0.317044 0.025 Uiso 1 1 calc R . . . .
F9 F 0.6391(3) 0.9239(3) 0.6666(3) 0.0706(13) Uani 1 1 d . . . . .
N7 N 0.2247(2) 0.4483(3) 0.1293(2) 0.0267(8) Uani 1 1 d . . . . .
F5 F 0.4128(3) 0.6376(4) 0.6963(3) 0.0830(17) Uani 1 1 d . . . . .
O7 O 0.7314(3) 0.7735(3) 0.6663(3) 0.0575(13) Uani 1 1 d . . . . .
C4 C 0.3171(3) 0.6261(3) 0.3647(3) 0.0227(8) Uani 1 1 d . . . . .
O4 O 0.4106(3) 0.5667(3) 0.5469(2) 0.0465(11) Uani 1 1 d . . . . .
C18 C 0.2380(3) 0.7334(3) 0.3463(3) 0.0252(9) Uani 1 1 d . . . . .
C5 C 0.2758(3) 0.4149(3) 0.2806(3) 0.0228(8) Uani 1 1 d . . . . .
H5A H 0.327719 0.403450 0.282310 0.027 Uiso 1 1 calc R . . . .
H5B H 0.252283 0.359898 0.284712 0.027 Uiso 1 1 calc R . . . .
F10 F 0.5784(3) 0.9255(4) 0.5366(3) 0.0786(15) Uani 1 1 d . . . . .
F8 F 0.5663(3) 0.8191(4) 0.6037(4) 0.0905(18) Uani 1 1 d . . . . .
O9 O 0.6632(3) 0.7748(3) 0.5180(3) 0.0560(12) Uani 1 1 d . . . . .
C2 C 0.2631(3) 0.4699(3) 0.4741(3) 0.0226(8) Uani 1 1 d . . . . .
O2 O 0.0069(3) 0.3258(4) 0.2347(3) 0.0735(18) Uani 1 1 d . U . . .
C6 C 0.2250(3) 0.4587(3) 0.2025(3) 0.0229(8) Uani 1 1 d . . . . .
O5 O 0.5090(3) 0.5077(3) 0.6712(3) 0.0541(12) Uani 1 1 d . . . . .
C1 C 0.3008(3) 0.4241(3) 0.4277(3) 0.0224(8) Uani 1 1 d . . . . .
H1A H 0.357860 0.420676 0.461425 0.027 Uiso 1 1 calc R . . . .
H1B H 0.280065 0.365411 0.414590 0.027 Uiso 1 1 calc R . . . .
F6 F 0.5327(3) 0.6799(5) 0.7389(3) 0.106(2) Uani 1 1 d . . . . .
C16 C 0.1903(4) 0.8723(3) 0.3427(3) 0.0361(11) Uani 1 1 d . . . . .
H16 H 0.148246 0.911070 0.329341 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1303(3) 0.5390(3) 0.1180(3) 0.0241(8) Uani 1 1 d . . . . .
O3 O 0.0071(4) 0.4453(4) 0.3249(6) 0.096(3) Uani 1 1 d . U . . .
C13 C 0.3137(3) 0.7643(3) 0.3778(3) 0.0280(9) Uani 1 1 d . . . . .
F7 F 0.4429(4) 0.7307(3) 0.6288(5) 0.102(2) Uani 1 1 d . . . . .
C17 C 0.1745(3) 0.7866(3) 0.3287(3) 0.0306(10) Uani 1 1 d . . . . .
H17 H 0.122827 0.765086 0.308043 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4476(3) 0.6983(3) 0.4218(3) 0.0289(9) Uani 1 1 d . . . . .
H27A H 0.469742 0.640952 0.440455 0.035 Uiso 1 1 calc R . . . .
H27B H 0.468235 0.736775 0.469894 0.035 Uiso 1 1 calc R . . . .
F3 F 0.1287(4) 0.2532(4) 0.3802(5) 0.113(3) Uani 1 1 d . U . . .
C12 C 0.1793(3) 0.5488(4) 0.4958(3) 0.0311(10) Uani 1 1 d . . . . .
C20 C 0.0676(3) 0.5944(4) 0.0808(3) 0.0337(11) Uani 1 1 d . . . . .
H20 H 0.044009 0.622631 0.110856 0.040 Uiso 1 1 calc R . . . .
C25 C 0.3439(3) 0.4122(4) 0.6164(3) 0.0360(11) Uani 1 1 d . . . . .
H25A H 0.370469 0.446850 0.666743 0.043 Uiso 1 1 calc R . . . .
H25B H 0.382798 0.397584 0.595590 0.043 Uiso 1 1 calc R . . . .
C29 C 0.2803(3) 0.3981(4) 0.1106(3) 0.0365(12) Uani 1 1 d . . . . .
H29A H 0.252202 0.371144 0.056079 0.044 Uiso 1 1 calc R . . . .
H29B H 0.301813 0.352070 0.151708 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1645(3) 0.4981(3) 0.0735(3) 0.0281(9) Uani 1 1 d . . . . .
C22 C 0.0763(4) 0.5644(5) -0.0470(3) 0.0461(15) Uani 1 1 d . . . . .
H22 H 0.056396 0.574540 -0.104309 0.055 Uiso 1 1 calc R . . . .
C14 C 0.3297(3) 0.8504(3) 0.3942(3) 0.0346(11) Uani 1 1 d . . . . .
H14 H 0.381444 0.871849 0.416890 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1383(3) 0.5090(4) -0.0106(3) 0.0407(13) Uani 1 1 d . . . . .
H23 H 0.161307 0.480284 -0.040958 0.049 Uiso 1 1 calc R . . . .
F4 F 0.1276(4) 0.3521(5) 0.4561(3) 0.128(3) Uani 1 1 d . U . . .
N9 N 0.3011(4) 0.6474(4) 0.1944(3) 0.0602(17) Uani 1 1 d . . . . .
C11 C 0.1187(4) 0.6028(5) 0.4879(4) 0.0510(16) Uani 1 1 d . . . . .
H11 H 0.085343 0.627997 0.436971 0.061 Uiso 1 1 calc R . . . .
C7 C 0.2298(3) 0.5132(4) 0.5700(3) 0.0345(11) Uani 1 1 d . . . . .
C15 C 0.2654(4) 0.9034(3) 0.3754(4) 0.0441(14) Uani 1 1 d . . . . .
H15 H 0.273678 0.962825 0.385529 0.053 Uiso 1 1 calc R . . . .
C36 C 0.2814(4) 0.6803(4) 0.1340(4) 0.0427(13) Uani 1 1 d . . . . .
C30 C 0.3453(4) 0.4494(5) 0.1104(4) 0.0509(16) Uani 1 1 d . . . . .
H30A H 0.324400 0.497737 0.072952 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.377289 0.413971 0.092134 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.377365 0.470403 0.165952 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.0852(4) 0.3106(4) 0.3887(4) 0.0452(14) Uani 1 1 d . . . . .
C21 C 0.0420(3) 0.6057(4) -0.0028(3) 0.0411(13) Uani 1 1 d . . . . .
H21 H -0.000561 0.643093 -0.031016 0.049 Uiso 1 1 calc R . . . .
C26 C 0.3133(4) 0.3313(4) 0.6374(4) 0.0476(15) Uani 1 1 d . . . . .
H26A H 0.292729 0.293793 0.589302 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.271619 0.345329 0.653488 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.355683 0.302326 0.682842 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.4736(3) 0.7298(4) 0.3591(4) 0.0442(14) Uani 1 1 d . . . . .
H28A H 0.458774 0.688390 0.314248 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.530369 0.736917 0.384777 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.448677 0.784621 0.337214 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.2215(4) 0.5302(5) 0.6420(4) 0.0531(17) Uani 1 1 d . . . . .
H8 H 0.255543 0.506206 0.693315 0.064 Uiso 1 1 calc R . . . .
C32 C 0.4672(4) 0.6609(5) 0.6720(5) 0.059(2) Uani 1 1 d . . . . .
C37 C 0.2559(6) 0.7227(6) 0.0558(5) 0.076(3) Uani 1 1 d . . . . .
H37A H 0.202012 0.706285 0.020259 0.114 Uiso 1 1 calc GR . . . .
H37B H 0.289690 0.706221 0.029798 0.114 Uiso 1 1 calc GR . . . .
H37C H 0.258631 0.784541 0.064116 0.114 Uiso 1 1 calc GR . . . .
C10 C 0.1098(5) 0.6174(7) 0.5585(5) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.067608 0.651449 0.556037 0.090 Uiso 1 1 calc R . . . .
C33 C 0.6171(4) 0.8752(4) 0.6001(5) 0.0521(16) Uani 1 1 d . . . . .
N8 N 0.8673(5) 0.7247(6) 0.8689(6) 0.086(2) Uani 1 1 d . . . . .
C9 C 0.1620(6) 0.5830(6) 0.6341(5) 0.076(3) Uani 1 1 d . . . . .
H9 H 0.155379 0.597222 0.681871 0.091 Uiso 1 1 calc R . . . .
C34 C 0.8811(4) 0.7819(5) 0.8395(5) 0.0590(18) Uani 1 1 d . . . . .
C35 C 0.8991(5) 0.8559(6) 0.8026(6) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.851596 0.875914 0.756398 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.938024 0.840491 0.782844 0.108 Uiso 1 1 calc GR . . . .
H35C H 0.919883 0.901360 0.843558 0.108 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 F1 1.905(3) . ?
Sn1 O1 2.097(3) . ?
Sn1 N4 2.271(4) . ?
Sn1 N2 2.109(4) . ?
Sn1 N1 2.098(4) . ?
Sn1 N0AA 2.086(4) . ?
S2 O6 1.444(4) . ?
S2 O4 1.427(4) . ?
S2 O5 1.427(5) . ?
S2 C32 1.797(7) . ?
S1 O1 1.488(4) . ?
S1 O2 1.425(6) . ?
S1 O3 1.410(6) . ?
S1 C31 1.810(6) . ?
S3 O8 1.435(4) . ?
S3 O7 1.435(5) . ?
S3 O9 1.435(5) . ?
S3 C33 1.807(7) . ?
N4 C3 1.504(6) . ?
N4 C5 1.499(5) . ?
N4 C1 1.496(5) . ?
N2 C4 1.334(6) . ?
N2 C18 1.398(6) . ?
N1 C2 1.313(6) . ?
N1 C12 1.392(6) . ?
F2 C31 1.307(7) . ?
N0AA C6 1.326(6) . ?
N0AA C19 1.390(5) . ?
N6 C4 1.320(6) . ?
N6 C13 1.395(6) . ?
N6 C27 1.472(6) . ?
N5 C2 1.341(6) . ?
N5 C25 1.471(7) . ?
N5 C7 1.376(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.478(6) . ?
F9 C33 1.330(8) . ?
N7 C6 1.330(6) . ?
N7 C29 1.471(6) . ?
N7 C24 1.393(6) . ?
F5 C32 1.337(8) . ?
C18 C13 1.386(7) . ?
C18 C17 1.388(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.490(6) . ?
F10 C33 1.324(9) . ?
F8 C33 1.329(8) . ?
C2 C1 1.501(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
F6 C32 1.341(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(7) . ?
C16 C15 1.378(9) . ?
C19 C20 1.392(7) . ?
C19 C24 1.390(7) . ?
C13 C14 1.389(7) . ?
F7 C32 1.308(11) . ?
C17 H17 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.501(7) . ?
F3 C31 1.277(9) . ?
C12 C11 1.388(8) . ?
C12 C7 1.386(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.476(9) . ?
C24 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(9) . ?
C22 C21 1.391(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(8) . ?
C23 H23 0.9500 . ?
F4 C31 1.308(8) . ?
N9 C36 1.115(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(9) . ?
C7 C8 1.401(7) . ?
C15 H15 0.9500 . ?
C36 C37 1.445(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.361(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.405(12) . ?
N8 C34 1.131(11) . ?
C9 H9 0.9500 . ?
C34 C35 1.453(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
F1 Sn1 O1 97.79(14) . . ?
F1 Sn1 N4 175.18(13) . . ?
F1 Sn1 N2 95.43(14) . . ?
F1 Sn1 N1 104.07(15) . . ?
F1 Sn1 N0AA 101.79(14) . . ?
O1 Sn1 N4 86.91(13) . . ?
O1 Sn1 N2 166.49(14) . . ?
O1 Sn1 N1 84.91(15) . . ?
N2 Sn1 N4 79.94(14) . . ?
N1 Sn1 N4 77.34(14) . . ?
N1 Sn1 N2 89.21(15) . . ?
N0AA Sn1 O1 84.96(14) . . ?
N0AA Sn1 N4 77.45(13) . . ?
N0AA Sn1 N2 95.07(15) . . ?
N0AA Sn1 N1 153.25(15) . . ?
O6 S2 C32 103.2(3) . . ?
O4 S2 O6 115.7(2) . . ?
O4 S2 O5 114.8(3) . . ?
O4 S2 C32 102.3(3) . . ?
O5 S2 O6 115.0(2) . . ?
O5 S2 C32 103.1(4) . . ?
O1 S1 C31 103.2(3) . . ?
O2 S1 O1 110.5(3) . . ?
O2 S1 C31 102.7(3) . . ?
O3 S1 O1 111.1(3) . . ?
O3 S1 O2 122.5(5) . . ?
O3 S1 C31 104.4(4) . . ?
O8 S3 O9 115.9(3) . . ?
O8 S3 C33 102.6(3) . . ?
O7 S3 O8 114.3(3) . . ?
O7 S3 O9 115.0(3) . . ?
O7 S3 C33 102.7(3) . . ?
O9 S3 C33 103.9(3) . . ?
S1 O1 Sn1 135.0(2) . . ?
C3 N4 Sn1 108.1(2) . . ?
C5 N4 Sn1 106.4(3) . . ?
C5 N4 C3 109.3(3) . . ?
C1 N4 Sn1 108.3(3) . . ?
C1 N4 C3 111.8(3) . . ?
C1 N4 C5 112.7(3) . . ?
C4 N2 Sn1 114.5(3) . . ?
C4 N2 C18 106.3(4) . . ?
C18 N2 Sn1 138.6(3) . . ?
C2 N1 Sn1 116.1(3) . . ?
C2 N1 C12 107.6(4) . . ?
C12 N1 Sn1 136.3(3) . . ?
C6 N0AA Sn1 115.4(3) . . ?
C6 N0AA C19 107.5(4) . . ?
C19 N0AA Sn1 137.1(3) . . ?
C4 N6 C13 107.3(4) . . ?
C4 N6 C27 128.1(4) . . ?
C13 N6 C27 124.6(4) . . ?
C2 N5 C25 127.8(4) . . ?
C2 N5 C7 107.6(4) . . ?
C7 N5 C25 124.6(4) . . ?
N4 C3 H3A 109.0 . . ?
N4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 N4 113.0(3) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C6 N7 C29 126.8(4) . . ?
C6 N7 C24 107.6(4) . . ?
C24 N7 C29 125.6(4) . . ?
N2 C4 C3 122.5(4) . . ?
N6 C4 N2 112.4(4) . . ?
N6 C4 C3 125.1(4) . . ?
C13 C18 N2 107.4(4) . . ?
C13 C18 C17 122.0(4) . . ?
C17 C18 N2 130.6(5) . . ?
N4 C5 H5A 110.1 . . ?
N4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 N4 107.9(3) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
N1 C2 N5 111.1(4) . . ?
N1 C2 C1 121.7(4) . . ?
N5 C2 C1 127.1(4) . . ?
N0AA C6 N7 111.4(4) . . ?
N0AA C6 C5 121.1(4) . . ?
N7 C6 C5 127.4(4) . . ?
N4 C1 C2 108.5(3) . . ?
N4 C1 H1A 110.0 . . ?
N4 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(5) . . ?
N0AA C19 C20 131.1(4) . . ?
N0AA C19 C24 107.1(4) . . ?
C24 C19 C20 121.8(4) . . ?
C18 C13 N6 106.7(4) . . ?
C18 C13 C14 121.4(5) . . ?
C14 C13 N6 131.9(5) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 C18 116.5(5) . . ?
C16 C17 H17 121.8 . . ?
N6 C27 H27A 109.1 . . ?
N6 C27 H27B 109.1 . . ?
N6 C27 C28 112.5(4) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C11 C12 N1 130.2(5) . . ?
C7 C12 N1 106.9(4) . . ?
C7 C12 C11 122.9(5) . . ?
C19 C20 H20 122.2 . . ?
C21 C20 C19 115.6(5) . . ?
C21 C20 H20 122.2 . . ?
N5 C25 H25A 109.3 . . ?
N5 C25 H25B 109.3 . . ?
N5 C25 C26 111.6(5) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N7 C29 H29A 108.9 . . ?
N7 C29 H29B 108.9 . . ?
N7 C29 C30 113.2(5) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C19 C24 N7 106.5(4) . . ?
C23 C24 N7 131.0(5) . . ?
C23 C24 C19 122.5(5) . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.4(5) . . ?
C21 C22 H22 118.8 . . ?
C13 C14 H14 121.9 . . ?
C13 C14 C15 116.2(5) . . ?
C15 C14 H14 121.9 . . ?
C24 C23 H23 122.3 . . ?
C22 C23 C24 115.4(5) . . ?
C22 C23 H23 122.3 . . ?
C12 C11 H11 122.1 . . ?
C10 C11 C12 115.8(6) . . ?
C10 C11 H11 122.1 . . ?
N5 C7 C12 106.8(4) . . ?
N5 C7 C8 132.4(5) . . ?
C12 C7 C8 120.8(5) . . ?
C16 C15 C14 121.9(5) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N9 C36 C37 179.9(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C31 S1 110.7(5) . . ?
F3 C31 S1 112.1(5) . . ?
F3 C31 F2 107.5(6) . . ?
F3 C31 F4 107.0(7) . . ?
F4 C31 S1 110.8(5) . . ?
F4 C31 F2 108.5(6) . . ?
C20 C21 C22 122.3(5) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 H8 121.9 . . ?
C9 C8 C7 116.1(6) . . ?
C9 C8 H8 121.9 . . ?
F5 C32 S2 110.7(5) . . ?
F5 C32 F6 108.4(7) . . ?
F6 C32 S2 110.4(5) . . ?
F7 C32 S2 112.0(6) . . ?
F7 C32 F5 107.5(7) . . ?
F7 C32 F6 107.7(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(7) . . ?
C9 C10 H10 119.3 . . ?
F9 C33 S3 112.4(5) . . ?
F10 C33 S3 112.2(5) . . ?
F10 C33 F9 106.3(6) . . ?
F10 C33 F8 107.1(7) . . ?
F8 C33 S3 111.7(5) . . ?
F8 C33 F9 106.8(6) . . ?
C8 C9 C10 122.8(6) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N8 C34 C35 179.4(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asrs11058_1_p21c
_database_code_depnum_ccdc_archive 'CCDC 1835101'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_asrs11058_1_p21c    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: These reflections were blocked by beam stop.
;
# Added during the CSD deposition process: Tuesday 25 September 2018 06:01 PM
# end Validation Reply Form

_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 F2 N7 Sn, 2(C F3 O3 S), 1.5(C2 H3 N)'
_chemical_formula_sum            'C35 H37.50 F8 N8.50 O6 S2 Sn'
_chemical_formula_weight         1008.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.3989(11)
_cell_length_b                   15.9087(13)
_cell_length_c                   18.4727(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.894(2)
_cell_angle_gamma                90
_cell_volume                     4226.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0747 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.9521. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            142018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5607
_reflns_number_total             7423
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.232
_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)+51.3073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1768
_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
 N9, C33, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C34(0.5) H34a(0.5) H34b(0.5) H34c(0.5) C33(0.5) N9(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C5(H5a,H5b), C3(H3a,H3b), C29(H29a,H29b), C25(H25a,H25b),
 C27(H27a,H27b)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C21(H21), C23(H23), C20(H20), C22(H22), C8(H8), C9(H9),
 C17(H17), C16(H16), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C32(H32a,H32b,H32c), C30(H30a,H30b,H30c), C28(H28a,H28b,
 H28c), C34(H34a,H34b,H34c)
;
_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 0.90373(4) 0.56788(3) 0.54860(3) 0.03404(17) Uani 1 1 d . . . . .
S2 S 1.17731(15) 0.79163(13) 0.51049(11) 0.0403(5) Uani 1 1 d . . . . .
S1 S 1.50629(14) 0.58292(14) 0.38285(11) 0.0401(5) Uani 1 1 d . . . . .
F2 F 0.9513(3) 0.4525(3) 0.5415(2) 0.0386(10) Uani 1 1 d . . . . .
N2 N 0.8538(4) 0.5536(4) 0.4377(3) 0.0265(13) Uani 1 1 d . . . . .
F1 F 1.0059(4) 0.6450(4) 0.5689(3) 0.0615(15) Uani 1 1 d . . . . .
N4 N 0.8924(4) 0.5375(4) 0.6611(3) 0.0298(14) Uani 1 1 d . . . . .
N1 N 0.7620(5) 0.4943(4) 0.5557(3) 0.0309(14) Uani 1 1 d . . . . .
O2 O 1.5994(4) 0.5790(5) 0.4137(3) 0.0594(19) Uani 1 1 d . . . . .
O5 O 1.1256(5) 0.7378(5) 0.4591(3) 0.0590(18) Uani 1 1 d . . . . .
N3 N 0.8041(5) 0.6658(4) 0.5534(3) 0.0386(16) Uani 1 1 d . . . . .
O6 O 1.1338(5) 0.8703(4) 0.5257(4) 0.0568(17) Uani 1 1 d . . . . .
N5 N 0.7636(4) 0.4883(4) 0.3555(3) 0.0329(14) Uani 1 1 d . . . . .
O1 O 1.4373(4) 0.6030(4) 0.4337(3) 0.0509(16) Uani 1 1 d . . . . .
F6 F 1.3364(4) 0.8673(4) 0.5028(4) 0.0800(19) Uani 1 1 d . . . . .
F8 F 1.2541(5) 0.8697(5) 0.4046(3) 0.0809(19) Uani 1 1 d . . . . .
N7 N 0.8414(4) 0.4544(4) 0.7460(3) 0.0342(15) Uani 1 1 d . . . . .
O3 O 1.4802(5) 0.5190(5) 0.3309(3) 0.0605(18) Uani 1 1 d . . . . .
C12 C 0.8750(5) 0.5822(4) 0.3701(3) 0.0248(15) Uani 1 1 d . . . . .
N6 N 0.6595(6) 0.7104(5) 0.5535(4) 0.0471(18) Uani 1 1 d . . . . .
C2 C 0.7864(5) 0.4972(5) 0.4261(4) 0.0297(16) Uani 1 1 d . . . . .
O4 O 1.2177(6) 0.7473(5) 0.5718(4) 0.075(2) Uani 1 1 d . . . . .
C19 C 0.9384(5) 0.5596(4) 0.7267(3) 0.0251(15) Uani 1 1 d . . . . .
C1 C 0.7463(5) 0.4480(5) 0.4858(4) 0.0294(16) Uani 1 1 d . . . . .
H1A H 0.776293 0.392007 0.489436 0.035 Uiso 1 1 calc R . . . .
H1B H 0.678824 0.439611 0.475342 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7763(5) 0.4341(5) 0.6175(4) 0.0306(16) Uani 1 1 d . . . . .
H5A H 0.715639 0.417978 0.636307 0.037 Uiso 1 1 calc R . . . .
H5B H 0.807515 0.382523 0.601030 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8351(5) 0.4764(5) 0.6754(4) 0.0298(16) Uani 1 1 d . . . . .
C24 C 0.9062(5) 0.5064(5) 0.7802(4) 0.0330(17) Uani 1 1 d . . . . .
F7 F 1.3217(5) 0.7553(5) 0.4391(5) 0.109(3) Uani 1 1 d . . . . .
F3 F 1.5333(6) 0.7435(5) 0.3684(5) 0.114(3) Uani 1 1 d . . . . .
C3 C 0.6876(5) 0.5553(5) 0.5705(4) 0.0320(17) Uani 1 1 d . . . . .
H3A H 0.670453 0.549225 0.621423 0.038 Uiso 1 1 calc R . . . .
H3B H 0.631895 0.542570 0.538814 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7171(6) 0.6438(5) 0.5578(4) 0.0338(18) Uani 1 1 d . . . . .
C7 C 0.8187(5) 0.5436(5) 0.3180(4) 0.0333(17) Uani 1 1 d . . . . .
F4 F 1.5752(7) 0.6676(7) 0.2786(4) 0.129(4) Uani 1 1 d . . . . .
F5 F 1.4296(7) 0.6934(5) 0.2947(5) 0.124(3) Uani 1 1 d . . . . .
C11 C 0.9412(6) 0.6427(5) 0.3510(4) 0.0380(19) Uani 1 1 d . . . . .
H11 H 0.979823 0.670410 0.386784 0.046 Uiso 1 1 calc R . . . .
C10 C 0.9472(7) 0.6599(5) 0.2781(4) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.992537 0.698370 0.262551 0.056 Uiso 1 1 calc R . . . .
C21 C 1.0385(6) 0.6255(5) 0.8134(4) 0.0384(19) Uani 1 1 d . . . . .
H21 H 1.084088 0.666579 0.826736 0.046 Uiso 1 1 calc R . . . .
C23 C 0.9382(6) 0.5123(5) 0.8525(4) 0.0365(18) Uani 1 1 d . . . . .
H23 H 0.915482 0.477144 0.889203 0.044 Uiso 1 1 calc R . . . .
C20 C 1.0069(6) 0.6191(5) 0.7425(4) 0.0367(18) Uani 1 1 d . . . . .
H20 H 1.030740 0.653740 0.705906 0.044 Uiso 1 1 calc R . . . .
C22 C 1.0047(6) 0.5726(5) 0.8667(4) 0.0392(19) Uani 1 1 d . . . . .
H22 H 1.029159 0.578760 0.915182 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8062(7) 0.7532(5) 0.5447(4) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.8213(6) 0.5628(6) 0.2442(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.780465 0.537250 0.208687 0.051 Uiso 1 1 calc R . . . .
C29 C 0.7880(6) 0.3891(6) 0.7813(5) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.828807 0.359697 0.817860 0.053 Uiso 1 1 calc R . . . .
H29B H 0.765641 0.347309 0.744758 0.053 Uiso 1 1 calc R . . . .
C25 C 0.6906(5) 0.4347(6) 0.3211(5) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.652187 0.468586 0.285967 0.053 Uiso 1 1 calc R . . . .
H25B H 0.649608 0.413708 0.358524 0.053 Uiso 1 1 calc R . . . .
C9 C 0.8858(7) 0.6201(6) 0.2267(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.890208 0.634352 0.177035 0.063 Uiso 1 1 calc R . . . .
C17 C 0.8797(8) 0.8070(5) 0.5343(4) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.941939 0.787600 0.532706 0.062 Uiso 1 1 calc R . . . .
C31 C 0.7371(7) 0.6697(6) 0.7822(5) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.7158(8) 0.7816(6) 0.5452(4) 0.054(3) Uani 1 1 d . . . . .
C26 C 0.7320(7) 0.3605(6) 0.2820(5) 0.052(2) Uani 1 1 d . . . . .
H26A H 0.771079 0.381219 0.243930 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.681763 0.325819 0.260276 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.769797 0.326791 0.316730 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.7633(8) 0.7042(7) 0.8519(5) 0.065(3) Uani 1 1 d . . . . .
H32A H 0.755853 0.765399 0.850483 0.097 Uiso 1 1 calc GR . . . .
H32B H 0.828459 0.690277 0.864520 0.097 Uiso 1 1 calc GR . . . .
H32C H 0.723664 0.680467 0.888297 0.097 Uiso 1 1 calc GR . . . .
C27 C 0.5571(7) 0.7107(7) 0.5565(5) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.533344 0.654879 0.540882 0.069 Uiso 1 1 calc R . . . .
H27B H 0.531512 0.752618 0.521228 0.069 Uiso 1 1 calc R . . . .
C16 C 0.8565(10) 0.8914(6) 0.5262(5) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.904739 0.930961 0.519371 0.081 Uiso 1 1 calc R . . . .
C30 C 0.7053(7) 0.4263(7) 0.8180(5) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.662790 0.452339 0.781504 0.092 Uiso 1 1 calc GR . . . .
H30B H 0.727136 0.468879 0.853268 0.092 Uiso 1 1 calc GR . . . .
H30C H 0.672676 0.381655 0.843052 0.092 Uiso 1 1 calc GR . . . .
C36 C 1.2782(7) 0.8217(6) 0.4618(5) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.6920(10) 0.8658(7) 0.5388(6) 0.071(3) Uani 1 1 d . . . . .
H14 H 0.629876 0.885084 0.541840 0.085 Uiso 1 1 calc R . . . .
N8 N 0.7186(8) 0.6423(8) 0.7276(5) 0.098(4) Uani 1 1 d . . . . .
C15 C 0.7660(12) 0.9201(7) 0.5277(5) 0.083(4) Uani 1 1 d . . . . .
H15 H 0.753911 0.978342 0.521031 0.099 Uiso 1 1 calc R . . . .
C28 C 0.5213(9) 0.7300(7) 0.6285(5) 0.070(3) Uani 1 1 d . . . . .
H28A H 0.453226 0.732811 0.624516 0.105 Uiso 1 1 calc GR . . . .
H28B H 0.546222 0.784198 0.645658 0.105 Uiso 1 1 calc GR . . . .
H28C H 0.540729 0.685813 0.662985 0.105 Uiso 1 1 calc GR . . . .
C35 C 1.5123(9) 0.6775(9) 0.3269(7) 0.079(4) Uani 1 1 d . . . . .
C34 C 0.514(2) 0.991(3) 0.5171(17) 0.097(10) Uani 0.5 1 d . U P A -1
H34A H 0.493962 0.939314 0.540088 0.145 Uiso 0.5 1 calc GR . P A -1
H34B H 0.473287 1.037674 0.530867 0.145 Uiso 0.5 1 calc GR . P A -1
H34C H 0.578129 1.004018 0.533059 0.145 Uiso 0.5 1 calc GR . P A -1
C33 C 0.506(2) 0.980(3) 0.428(2) 0.107(11) Uani 0.5 1 d . U P A -1
N9 N 0.493(3) 0.967(3) 0.3664(19) 0.178(18) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 F2 1.966(5) . ?
Sn1 N2 2.149(5) . ?
Sn1 F1 1.938(5) . ?
Sn1 N4 2.148(6) . ?
Sn1 N1 2.362(6) . ?
Sn1 N3 2.123(7) . ?
S2 O5 1.455(7) . ?
S2 O6 1.434(6) . ?
S2 O4 1.433(7) . ?
S2 C36 1.811(10) . ?
S1 O2 1.432(6) . ?
S1 O1 1.437(6) . ?
S1 O3 1.434(7) . ?
S1 C35 1.829(13) . ?
N2 C12 1.377(8) . ?
N2 C2 1.331(9) . ?
N4 C19 1.396(8) . ?
N4 C6 1.310(9) . ?
N1 C1 1.494(8) . ?
N1 C5 1.497(9) . ?
N1 C3 1.481(10) . ?
N3 C4 1.308(11) . ?
N3 C18 1.400(10) . ?
N5 C2 1.336(9) . ?
N5 C7 1.392(10) . ?
N5 C25 1.473(9) . ?
F6 C36 1.319(10) . ?
F8 C36 1.336(11) . ?
N7 C6 1.349(9) . ?
N7 C24 1.377(9) . ?
N7 C29 1.466(10) . ?
C12 C7 1.371(10) . ?
C12 C11 1.411(10) . ?
N6 C4 1.345(10) . ?
N6 C13 1.405(12) . ?
N6 C27 1.479(12) . ?
C2 C1 1.493(10) . ?
C19 C24 1.398(10) . ?
C19 C20 1.387(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(10) . ?
C24 C23 1.394(10) . ?
F7 C36 1.308(11) . ?
F3 C35 1.326(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(10) . ?
C7 C8 1.401(10) . ?
F4 C35 1.313(15) . ?
F5 C35 1.328(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.414(12) . ?
C21 H21 0.9500 . ?
C21 C20 1.368(10) . ?
C21 C22 1.401(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.372(11) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C18 C17 1.383(13) . ?
C18 C13 1.378(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.520(12) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.390(14) . ?
C31 C32 1.433(13) . ?
C31 N8 1.118(12) . ?
C13 C14 1.386(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.483(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.395(18) . ?
C15 H15 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.65(6) . ?
C33 N9 1.16(4) . ?

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
F2 Sn1 N2 86.5(2) . . ?
F2 Sn1 N4 84.2(2) . . ?
F2 Sn1 N1 81.2(2) . . ?
F2 Sn1 N3 157.9(2) . . ?
N2 Sn1 N1 75.7(2) . . ?
F1 Sn1 F2 109.9(2) . . ?
F1 Sn1 N2 117.7(2) . . ?
F1 Sn1 N4 92.8(2) . . ?
F1 Sn1 N1 162.3(2) . . ?
F1 Sn1 N3 92.0(3) . . ?
N4 Sn1 N2 149.4(2) . . ?
N4 Sn1 N1 74.1(2) . . ?
N3 Sn1 N2 85.6(2) . . ?
N3 Sn1 N4 92.3(2) . . ?
N3 Sn1 N1 76.9(3) . . ?
O5 S2 C36 103.2(4) . . ?
O6 S2 O5 115.3(4) . . ?
O6 S2 C36 103.6(4) . . ?
O4 S2 O5 113.5(4) . . ?
O4 S2 O6 116.1(4) . . ?
O4 S2 C36 102.6(5) . . ?
O2 S1 O1 114.4(4) . . ?
O2 S1 O3 116.4(4) . . ?
O2 S1 C35 101.0(5) . . ?
O1 S1 C35 103.9(5) . . ?
O3 S1 O1 115.4(4) . . ?
O3 S1 C35 102.9(5) . . ?
C12 N2 Sn1 138.7(5) . . ?
C2 N2 Sn1 115.5(4) . . ?
C2 N2 C12 105.7(6) . . ?
C19 N4 Sn1 136.6(5) . . ?
C6 N4 Sn1 116.2(5) . . ?
C6 N4 C19 106.8(6) . . ?
C1 N1 Sn1 106.9(4) . . ?
C1 N1 C5 110.6(6) . . ?
C5 N1 Sn1 105.9(4) . . ?
C3 N1 Sn1 108.7(4) . . ?
C3 N1 C1 113.8(6) . . ?
C3 N1 C5 110.6(6) . . ?
C4 N3 Sn1 117.2(5) . . ?
C4 N3 C18 107.4(8) . . ?
C18 N3 Sn1 134.9(6) . . ?
C2 N5 C7 107.5(6) . . ?
C2 N5 C25 128.2(7) . . ?
C7 N5 C25 124.2(6) . . ?
C6 N7 C24 107.4(6) . . ?
C6 N7 C29 127.1(6) . . ?
C24 N7 C29 125.5(6) . . ?
N2 C12 C11 129.3(6) . . ?
C7 C12 N2 109.7(6) . . ?
C7 C12 C11 120.9(6) . . ?
C4 N6 C13 106.6(8) . . ?
C4 N6 C27 127.8(8) . . ?
C13 N6 C27 125.6(8) . . ?
N2 C2 N5 111.7(6) . . ?
N2 C2 C1 122.8(6) . . ?
N5 C2 C1 125.5(7) . . ?
N4 C19 C24 107.5(6) . . ?
C20 C19 N4 131.0(6) . . ?
C20 C19 C24 121.4(6) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 N1 109.4(6) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 N1 108.0(6) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
N4 C6 N7 112.0(6) . . ?
N4 C6 C5 122.1(6) . . ?
N7 C6 C5 125.8(6) . . ?
N7 C24 C19 106.3(6) . . ?
N7 C24 C23 131.6(7) . . ?
C23 C24 C19 122.1(7) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.1(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N3 C4 N6 112.0(7) . . ?
N3 C4 C3 122.9(7) . . ?
N6 C4 C3 125.0(8) . . ?
N5 C7 C8 131.8(7) . . ?
C12 C7 N5 105.4(6) . . ?
C12 C7 C8 122.7(8) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 C12 117.0(7) . . ?
C10 C11 H11 121.5 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(8) . . ?
C9 C10 H10 120.0 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(8) . . ?
C22 C21 H21 119.4 . . ?
C24 C23 H23 122.4 . . ?
C22 C23 C24 115.1(7) . . ?
C22 C23 H23 122.4 . . ?
C19 C20 H20 121.6 . . ?
C21 C20 C19 116.8(7) . . ?
C21 C20 H20 121.6 . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.3(7) . . ?
C23 C22 H22 118.4 . . ?
C17 C18 N3 130.7(9) . . ?
C13 C18 N3 107.4(8) . . ?
C13 C18 C17 121.9(9) . . ?
C7 C8 H8 122.2 . . ?
C9 C8 C7 115.7(8) . . ?
C9 C8 H8 122.2 . . ?
N7 C29 H29A 109.4 . . ?
N7 C29 H29B 109.4 . . ?
N7 C29 C30 111.3(8) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
N5 C25 H25A 109.3 . . ?
N5 C25 H25B 109.3 . . ?
N5 C25 C26 111.5(7) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C10 C9 H9 118.2 . . ?
C8 C9 C10 123.7(8) . . ?
C8 C9 H9 118.2 . . ?
C18 C17 H17 122.2 . . ?
C18 C17 C16 115.6(11) . . ?
C16 C17 H17 122.2 . . ?
N8 C31 C32 178.5(12) . . ?
C18 C13 N6 106.6(8) . . ?
C18 C13 C14 123.1(11) . . ?
C14 C13 N6 130.3(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
N6 C27 H27A 108.5 . . ?
N6 C27 H27B 108.5 . . ?
N6 C27 C28 115.3(9) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C17 C16 H16 118.7 . . ?
C15 C16 C17 122.6(11) . . ?
C15 C16 H16 118.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F6 C36 S2 111.2(7) . . ?
F6 C36 F8 105.7(8) . . ?
F8 C36 S2 111.2(7) . . ?
F7 C36 S2 110.9(7) . . ?
F7 C36 F6 109.2(9) . . ?
F7 C36 F8 108.5(9) . . ?
C13 C14 H14 122.5 . . ?
C13 C14 C15 115.0(12) . . ?
C15 C14 H14 122.5 . . ?
C16 C15 C14 121.8(11) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 C35 S1 109.9(8) . . ?
F3 C35 F5 106.3(12) . . ?
F4 C35 S1 109.8(10) . . ?
F4 C35 F3 110.0(11) . . ?
F4 C35 F5 110.6(11) . . ?
F5 C35 S1 110.1(9) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
N9 C33 C34 173(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asrs11058_pbca
_database_code_depnum_ccdc_archive 'CCDC 1835100'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 F3 N7 Sn, C F3 O3 S, 4(C2 H3 N)'
_chemical_formula_sum            'C39 H45 F6 N11 O3 S Sn'
_chemical_formula_weight         980.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.1425(11)
_cell_length_b                   14.5319(7)
_cell_length_c                   24.5279(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8605.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0747 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.9521. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116649
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5470
_reflns_number_total             7990
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.801
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+106.0581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1648
_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
 N11-C37 \\sim N11'-C37'
 with sigma of 0.02
 C37-C36 \\sim C37'-C36'
 with sigma of 0.02
 N11-C36 \\sim N11'-C36'
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(N11') = Uiso(N11)
Uanis(C37') = Uanis(C37)
Uanis(C36') = Uanis(C36)
4. Others
 Fixed Sof: N11(0.5) C37(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) N11'(0.5)
 C37'(0.5) C36'(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C5(H5A,H5B), C26(H26A,H26B), C28(H28A,H28B),
 C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C19(H19), C20(H20), C13(H13), C22(H22), C21(H21), C8(H8), C14(H14),
 C15(H15), C10(H10), C9(H9), C16(H16)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C27(H27A,H27B,
 H27C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C),
 C36'(H36D,H36E,H36F)
;
_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 0.25196(2) 0.40847(3) 0.20332(2) 0.01778(13) Uani 1 1 d . . . . .
S1 S 0.05218(9) 0.76002(15) -0.03964(9) 0.0364(5) Uani 1 1 d . . . A 1
F3 F 0.28568(18) 0.3297(3) 0.14647(17) 0.0290(10) Uani 1 1 d . . . . .
F2 F 0.18886(18) 0.3233(3) 0.20156(18) 0.0300(10) Uani 1 1 d . . . . .
F1 F 0.28438(18) 0.3268(3) 0.25944(17) 0.0289(10) Uani 1 1 d . . . . .
N1 N 0.2534(2) 0.5899(4) 0.2073(2) 0.0217(11) Uani 1 1 d . . . . .
N3 N 0.2054(3) 0.4661(4) 0.2720(2) 0.0230(13) Uani 1 1 d . . . . .
N2 N 0.3367(2) 0.4667(4) 0.2074(2) 0.0242(13) Uani 1 1 d . . . . .
N4 N 0.2136(2) 0.4721(4) 0.1329(2) 0.0212(13) Uani 1 1 d . . . . .
N7 N 0.1979(3) 0.5791(4) 0.0697(3) 0.0258(14) Uani 1 1 d . . . . .
N5 N 0.4020(3) 0.5673(4) 0.2310(3) 0.0269(14) Uani 1 1 d . . . . .
N6 N 0.1572(3) 0.5689(4) 0.3196(3) 0.0278(14) Uani 1 1 d . . . . .
C3 C 0.2022(3) 0.6199(4) 0.2335(3) 0.0209(15) Uani 1 1 d . . . . .
H3A H 0.171784 0.623011 0.206396 0.025 Uiso 1 1 calc R . . . .
H3B H 0.207056 0.681677 0.249765 0.025 Uiso 1 1 calc R . . . .
F4 F 0.0728(3) 0.7199(7) 0.0621(2) 0.095(3) Uani 1 1 d . . . A 1
F6 F 0.0160(3) 0.6284(5) 0.0234(3) 0.090(2) Uani 1 1 d . . . A 1
C2 C 0.3479(3) 0.5520(5) 0.2255(3) 0.0228(15) Uani 1 1 d . . . . .
O1 O 0.0029(3) 0.7537(5) -0.0704(3) 0.061(2) Uani 1 1 d . . . A 1
C4 C 0.1890(3) 0.5522(5) 0.2760(3) 0.0236(15) Uani 1 1 d . . . . .
C1 C 0.3023(3) 0.6167(4) 0.2387(3) 0.0200(15) Uani 1 1 d . . . . .
H1A H 0.294017 0.614342 0.278202 0.024 Uiso 1 1 calc R . . . .
H1B H 0.313340 0.680353 0.229271 0.024 Uiso 1 1 calc R . . . .
F5 F -0.0099(2) 0.7618(5) 0.0478(3) 0.080(2) Uani 1 1 d . . . A 1
C5 C 0.2567(3) 0.6230(5) 0.1502(3) 0.0210(15) Uani 1 1 d . . . . .
H5A H 0.242121 0.686536 0.147330 0.025 Uiso 1 1 calc R . . . .
H5B H 0.295533 0.622545 0.137294 0.025 Uiso 1 1 calc R . . . .
C6 C 0.2227(3) 0.5593(5) 0.1177(3) 0.0249(16) Uani 1 1 d . . . . .
O2 O 0.0695(3) 0.8526(5) -0.0288(3) 0.063(2) Uani 1 1 d . . . A 1
C12 C 0.1811(3) 0.4191(5) 0.3171(3) 0.0236(16) Uani 1 1 d . . . . .
C18 C 0.1816(3) 0.4328(5) 0.0914(3) 0.0230(15) Uani 1 1 d . . . . .
C00Q C 0.3882(3) 0.4228(5) 0.2021(3) 0.0275(16) Uani 1 1 d . . . . .
O3 O 0.0967(3) 0.7001(5) -0.0545(3) 0.068(2) Uani 1 1 d . . . A 1
C11 C 0.4026(3) 0.3346(6) 0.1843(3) 0.0319(18) Uani 1 1 d . . . . .
H11 H 0.375404 0.291208 0.173230 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1716(3) 0.4998(5) 0.0521(3) 0.0274(17) Uani 1 1 d . . . . .
C17 C 0.1504(3) 0.4846(5) 0.3468(3) 0.0297(18) Uani 1 1 d . . . . .
C19 C 0.1621(3) 0.3429(6) 0.0842(3) 0.0305(17) Uani 1 1 d . . . . .
H19 H 0.169345 0.295963 0.110170 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1320(3) 0.3258(6) 0.0373(3) 0.0354(19) Uani 1 1 d . . . . .
H20 H 0.117854 0.265590 0.031391 0.043 Uiso 1 1 calc R . . . .
C7 C 0.4288(3) 0.4859(5) 0.2168(3) 0.0308(18) Uani 1 1 d . . . . .
C13 C 0.1836(3) 0.3291(6) 0.3349(3) 0.0345(19) Uani 1 1 d . . . . .
H13 H 0.204703 0.284299 0.315832 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1410(3) 0.4832(6) 0.0052(3) 0.0348(19) Uani 1 1 d . . . . .
H22 H 0.133926 0.530175 -0.020800 0.042 Uiso 1 1 calc R . . . .
C21 C 0.1214(3) 0.3941(6) -0.0017(3) 0.0349(19) Uani 1 1 d . . . . .
H21 H 0.100554 0.379201 -0.033382 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4851(3) 0.4642(6) 0.2157(3) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.512487 0.507817 0.225897 0.043 Uiso 1 1 calc R . . . .
C26 C 0.1365(3) 0.6589(6) 0.3371(4) 0.0347(19) Uani 1 1 d . . . . .
H26A H 0.163008 0.707096 0.325718 0.042 Uiso 1 1 calc R . . . .
H26B H 0.134156 0.659995 0.377412 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2033(3) 0.6662(5) 0.0388(3) 0.0314(18) Uani 1 1 d . . . . .
H28A H 0.209479 0.717658 0.064506 0.038 Uiso 1 1 calc R . . . .
H28B H 0.168448 0.678350 0.018738 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4356(3) 0.7179(5) 0.1974(4) 0.0359(19) Uani 1 1 d . . . . .
H25A H 0.455518 0.685264 0.168444 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.456767 0.772534 0.208221 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.399105 0.736803 0.183981 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.1548(4) 0.3066(6) 0.3810(4) 0.040(2) Uani 1 1 d . . . . .
H14 H 0.154955 0.244573 0.393190 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4287(3) 0.6554(6) 0.2457(4) 0.0350(19) Uani 1 1 d . . . . .
H24A H 0.465466 0.642832 0.261922 0.042 Uiso 1 1 calc R . . . .
H24B H 0.405890 0.686920 0.273637 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1250(4) 0.3722(6) 0.4107(3) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.106399 0.353727 0.442977 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4586(4) 0.3135(6) 0.1836(4) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.469670 0.253796 0.172122 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4993(3) 0.3764(6) 0.1990(4) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.537201 0.358803 0.197983 0.050 Uiso 1 1 calc R . . . .
C16 C 0.1218(3) 0.4630(6) 0.3945(3) 0.0342(19) Uani 1 1 d . . . . .
H16 H 0.101519 0.507760 0.414420 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2505(4) 0.6612(6) -0.0007(3) 0.0390(19) Uani 1 1 d . . . . .
H29A H 0.244209 0.610538 -0.026396 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.285106 0.650422 0.019191 0.059 Uiso 1 1 calc GR . . . .
H29C H 0.253152 0.719257 -0.020866 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.4113(5) 0.5465(7) 0.0757(4) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.0571(4) 0.5157(7) 0.1511(4) 0.050(2) Uani 1 1 d . . . . .
C38 C 0.0320(4) 0.7150(7) 0.0266(4) 0.051(3) Uani 1 1 d . . . A 1
C35 C 0.4635(4) 0.5023(7) 0.0693(4) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.461231 0.457390 0.039622 0.077 Uiso 1 1 calc GR . . . .
H35B H 0.473418 0.470817 0.103260 0.077 Uiso 1 1 calc GR . . . .
H35C H 0.491767 0.548457 0.060659 0.077 Uiso 1 1 calc GR . . . .
N9 N 0.0809(4) 0.5657(8) 0.1768(5) 0.079(3) Uani 1 1 d . . . . .
C27 C 0.0801(4) 0.6804(7) 0.3135(4) 0.049(3) Uani 1 1 d . . . . .
H27A H 0.082255 0.679998 0.273643 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.068130 0.741304 0.326030 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.053406 0.633931 0.325660 0.074 Uiso 1 1 calc GR . . . .
N10 N 0.3699(4) 0.5822(9) 0.0806(5) 0.087(4) Uani 1 1 d . . . . .
C33 C 0.0263(4) 0.4531(7) 0.1174(5) 0.060(3) Uani 1 1 d . . . . .
H33A H 0.035212 0.389680 0.127722 0.090 Uiso 1 1 calc GR . . . .
H33B H 0.036249 0.463048 0.079076 0.090 Uiso 1 1 calc GR . . . .
H33C H -0.013407 0.463973 0.122294 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.3689(6) 0.4969(9) 0.3598(4) 0.065(3) Uani 1 1 d . . . . .
N8 N 0.3994(5) 0.5575(9) 0.3588(4) 0.084(3) Uani 1 1 d . . . . .
C31 C 0.3297(6) 0.4222(9) 0.3639(5) 0.080(4) Uani 1 1 d . . . . .
H31A H 0.325073 0.393407 0.328110 0.120 Uiso 1 1 calc GR . . . .
H31B H 0.293995 0.446061 0.376568 0.120 Uiso 1 1 calc GR . . . .
H31C H 0.343514 0.376433 0.389968 0.120 Uiso 1 1 calc GR . . . .
N11 N 0.2538(13) 0.394(3) -0.0859(10) 0.057(5) Uiso 0.5 1 d D . P B 1
C37 C 0.273(2) 0.400(5) -0.0435(13) 0.055(8) Uani 0.5 1 d D . P B 1
C36 C 0.3051(17) 0.408(4) 0.0080(14) 0.053(6) Uani 0.5 1 d D . P B 1
H36A H 0.340550 0.376278 0.003852 0.079 Uiso 0.5 1 calc GR . P B 1
H36B H 0.284109 0.380470 0.037977 0.079 Uiso 0.5 1 calc GR . P B 1
H36C H 0.311888 0.473397 0.016109 0.079 Uiso 0.5 1 calc GR . P B 1
N11' N 0.2426(8) 0.3858(14) -0.1071(8) 0.057(5) Uiso 0.5 1 d D . P C 2
C37' C 0.2658(19) 0.397(5) -0.0671(14) 0.055(8) Uani 0.5 1 d D . P C 2
C36' C 0.2909(17) 0.404(3) -0.0115(13) 0.053(6) Uani 0.5 1 d D . P C 2
H36D H 0.308335 0.464033 -0.007122 0.079 Uiso 0.5 1 calc GR . P C 2
H36E H 0.318827 0.355296 -0.007015 0.079 Uiso 0.5 1 calc GR . P C 2
H36F H 0.261863 0.395957 0.016069 0.079 Uiso 0.5 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 F3 1.979(4) . ?
Sn1 F2 1.963(4) . ?
Sn1 F1 1.979(4) . ?
Sn1 N3 2.191(6) . ?
Sn1 N2 2.217(6) . ?
Sn1 N4 2.167(6) . ?
S1 O1 1.411(7) . ?
S1 O2 1.434(7) . ?
S1 O3 1.430(7) . ?
S1 C38 1.817(10) . ?
N1 C3 1.460(9) . ?
N1 C1 1.463(9) . ?
N1 C5 1.483(8) . ?
N3 C4 1.316(9) . ?
N3 C12 1.426(9) . ?
N2 C2 1.344(9) . ?
N2 C00Q 1.403(9) . ?
N4 C6 1.339(9) . ?
N4 C18 1.399(9) . ?
N7 C6 1.352(9) . ?
N7 C23 1.385(10) . ?
N7 C28 1.481(9) . ?
N5 C2 1.332(9) . ?
N5 C7 1.392(10) . ?
N5 C24 1.479(9) . ?
N6 C4 1.339(10) . ?
N6 C17 1.404(10) . ?
N6 C26 1.465(10) . ?
C3 C4 1.468(10) . ?
F4 C38 1.317(12) . ?
F6 C38 1.319(12) . ?
C2 C1 1.483(10) . ?
F5 C38 1.326(11) . ?
C5 C6 1.472(10) . ?
C12 C17 1.409(10) . ?
C12 C13 1.381(11) . ?
C18 C23 1.391(10) . ?
C18 C19 1.399(11) . ?
C00Q C11 1.399(11) . ?
C00Q C7 1.390(11) . ?
C11 C10 1.385(11) . ?
C23 C22 1.388(11) . ?
C17 C16 1.394(11) . ?
C19 C20 1.384(11) . ?
C20 C21 1.403(12) . ?
C7 C8 1.395(11) . ?
C13 C14 1.367(12) . ?
C22 C21 1.389(12) . ?
C8 C9 1.383(12) . ?
C26 C27 1.511(12) . ?
C28 C29 1.499(11) . ?
C25 C24 1.503(11) . ?
C14 C15 1.398(12) . ?
C15 C16 1.380(12) . ?
C10 C9 1.395(12) . ?
C34 C35 1.423(14) . ?
C34 N10 1.131(13) . ?
C32 N9 1.120(13) . ?
C32 C33 1.437(14) . ?
C30 N8 1.148(17) . ?
C30 C31 1.444(19) . ?
N11 C37 1.14(3) . ?
C37 C36 1.49(3) . ?
N11' C37' 1.14(3) . ?
C37' C36' 1.50(3) . ?

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
F3 Sn1 N3 166.79(19) . . ?
F3 Sn1 N2 82.7(2) . . ?
F3 Sn1 N4 82.0(2) . . ?
F2 Sn1 F3 86.52(18) . . ?
F2 Sn1 F1 86.81(18) . . ?
F2 Sn1 N3 81.9(2) . . ?
F2 Sn1 N2 163.34(19) . . ?
F2 Sn1 N4 85.4(2) . . ?
F1 Sn1 F3 88.91(17) . . ?
F1 Sn1 N3 84.1(2) . . ?
F1 Sn1 N2 80.4(2) . . ?
F1 Sn1 N4 168.35(19) . . ?
N3 Sn1 N2 107.1(2) . . ?
N4 Sn1 N3 103.3(2) . . ?
N4 Sn1 N2 105.5(2) . . ?
O1 S1 O2 113.9(5) . . ?
O1 S1 O3 117.2(5) . . ?
O1 S1 C38 103.2(5) . . ?
O2 S1 C38 104.5(5) . . ?
O3 S1 O2 113.5(5) . . ?
O3 S1 C38 102.1(4) . . ?
C3 N1 C1 112.0(5) . . ?
C3 N1 C5 111.3(6) . . ?
C1 N1 C5 111.6(5) . . ?
C4 N3 Sn1 125.0(5) . . ?
C4 N3 C12 105.9(6) . . ?
C12 N3 Sn1 128.7(4) . . ?
C2 N2 Sn1 123.5(5) . . ?
C2 N2 C00Q 105.8(6) . . ?
C00Q N2 Sn1 129.8(5) . . ?
C6 N4 Sn1 123.8(5) . . ?
C6 N4 C18 105.9(6) . . ?
C18 N4 Sn1 129.9(5) . . ?
C6 N7 C23 107.3(6) . . ?
C6 N7 C28 126.1(6) . . ?
C23 N7 C28 126.3(6) . . ?
C2 N5 C7 106.8(6) . . ?
C2 N5 C24 126.6(7) . . ?
C7 N5 C24 126.5(6) . . ?
C4 N6 C17 106.8(6) . . ?
C4 N6 C26 126.3(7) . . ?
C17 N6 C26 126.8(7) . . ?
N1 C3 C4 107.2(6) . . ?
N2 C2 C1 120.5(6) . . ?
N5 C2 N2 112.6(7) . . ?
N5 C2 C1 126.9(7) . . ?
N3 C4 N6 113.8(7) . . ?
N3 C4 C3 121.3(7) . . ?
N6 C4 C3 124.7(6) . . ?
N1 C1 C2 108.4(5) . . ?
C6 C5 N1 106.1(6) . . ?
N4 C6 N7 111.8(7) . . ?
N4 C6 C5 122.4(6) . . ?
N7 C6 C5 125.7(7) . . ?
C17 C12 N3 107.1(6) . . ?
C13 C12 N3 132.9(7) . . ?
C13 C12 C17 120.0(7) . . ?
C23 C18 N4 108.3(6) . . ?
C23 C18 C19 120.4(7) . . ?
C19 C18 N4 131.2(7) . . ?
C11 C00Q N2 131.7(7) . . ?
C7 C00Q N2 107.6(6) . . ?
C7 C00Q C11 120.7(7) . . ?
C10 C11 C00Q 116.7(8) . . ?
N7 C23 C18 106.6(7) . . ?
N7 C23 C22 130.3(7) . . ?
C22 C23 C18 123.0(7) . . ?
N6 C17 C12 106.4(7) . . ?
C16 C17 N6 130.7(7) . . ?
C16 C17 C12 122.8(7) . . ?
C20 C19 C18 116.8(7) . . ?
C19 C20 C21 122.4(8) . . ?
N5 C7 C8 130.5(8) . . ?
C00Q C7 N5 107.3(7) . . ?
C00Q C7 C8 122.2(8) . . ?
C14 C13 C12 117.8(8) . . ?
C23 C22 C21 116.4(7) . . ?
C22 C21 C20 120.9(7) . . ?
C9 C8 C7 117.2(8) . . ?
N6 C26 C27 112.4(7) . . ?
N7 C28 C29 110.8(6) . . ?
C13 C14 C15 121.9(8) . . ?
N5 C24 C25 112.3(7) . . ?
C16 C15 C14 122.0(8) . . ?
C11 C10 C9 122.6(8) . . ?
C8 C9 C10 120.7(8) . . ?
C15 C16 C17 115.4(8) . . ?
N10 C34 C35 179.4(14) . . ?
N9 C32 C33 178.7(13) . . ?
F4 C38 S1 111.8(7) . . ?
F4 C38 F6 108.0(9) . . ?
F4 C38 F5 106.5(9) . . ?
F6 C38 S1 111.7(8) . . ?
F6 C38 F5 106.8(9) . . ?
F5 C38 S1 111.7(7) . . ?
N8 C30 C31 177.0(14) . . ?
N11 C37 C36 172(6) . . ?
N11' C37' C36' 173(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
