#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/14/7111470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111470
loop_
_publ_author_name
'Kim, Hyun Jung'
'Park, Ki-Min'
'Ahn, Tae Kyu'
'Kim, Seong Keun'
'Kim, Kil Suk'
'Kim, Dongho'
'Kim, Hee-Joon'
_publ_section_title
;
 Novel fullerene?porphyrin?fullerene triad linked by metal axial
 coordination: Synthesis, X-ray crystal structure, and spectroscopic
 characterizations of trans-bis([60]fullerenoacetato)tin(iv) porphyrin
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2594
_journal_page_last               2595
_journal_paper_doi               10.1039/b411482e
_journal_year                    2004
_chemical_formula_sum            'C207 H109 Cl19 N4 O7 Sn'
_chemical_formula_weight         3556.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.771(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.6082(17)
_cell_length_b                   13.5086(6)
_cell_length_c                   29.0086(12)
_cell_measurement_reflns_used    7069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.18
_cell_volume                     15236.1(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SAMRT
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELX-TL XP'
_computing_publication_material  'SHELX-TL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46436
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_min
;
Ratio of minimum to maximum apparent transmission:  0.784364
;
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00124(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         18033
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1710P)²+138.0733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3423
_reflns_number_gt                9592
_reflns_number_total             18033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411482esup1.cif
_cod_data_source_block           kit30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C207 H109 N4 O7 Cl19 Sn'
_cod_database_code               7111470
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.5000 0.5000 0.5000 0.0206(2) Uani 1 2 d S
O1 O 0.45792(11) 0.5691(4) 0.44981(17) 0.0278(11) Uani 1 1 d .
O2 O 0.48319(12) 0.6092(4) 0.39302(19) 0.0331(12) Uani 1 1 d .
N1 N 0.51298(14) 0.4191(4) 0.44603(19) 0.0253(13) Uani 1 1 d .
N2 N 0.53570(13) 0.6078(4) 0.49608(19) 0.0232(12) Uani 1 1 d .
C1 C 0.49678(17) 0.3339(6) 0.4254(2) 0.0286(16) Uani 1 1 d .
C2 C 0.51064(19) 0.3067(7) 0.3870(3) 0.042(2) Uani 1 1 d .
H2 H 0.5047 0.2496 0.3673 0.050 Uiso 1 1 calc R
C3 C 0.53380(19) 0.3772(7) 0.3840(3) 0.043(2) Uani 1 1 d .
H3 H 0.5467 0.3788 0.3614 0.052 Uiso 1 1 calc R
C4 C 0.53530(16) 0.4494(6) 0.4212(2) 0.0269(15) Uani 1 1 d .
C5 C 0.55497(16) 0.5364(5) 0.4293(2) 0.0253(14) Uani 1 1 d .
C6 C 0.55578(16) 0.6068(5) 0.4654(2) 0.0230(14) Uani 1 1 d .
C7 C 0.57837(18) 0.6907(5) 0.4767(2) 0.0278(15) Uani 1 1 d .
H7 H 0.5950 0.7085 0.4608 0.033 Uiso 1 1 calc R
C8 C 0.57192(17) 0.7398(5) 0.5136(3) 0.0280(15) Uani 1 1 d .
H8 H 0.5833 0.7979 0.5286 0.034 Uiso 1 1 calc R
C9 C 0.54479(16) 0.6886(5) 0.5263(2) 0.0219(14) Uani 1 1 d .
C10 C 0.52978(17) 0.7175(5) 0.5619(2) 0.0280(15) Uani 1 1 d .
C11 C 0.57537(18) 0.5576(5) 0.3951(2) 0.0275(15) Uani 1 1 d .
C12 C 0.5692(3) 0.6456(7) 0.3683(3) 0.052(3) Uani 1 1 d .
H12 H 0.5521 0.6900 0.3723 0.063 Uiso 1 1 calc R
C13 C 0.5873(4) 0.6692(8) 0.3365(4) 0.077(4) Uani 1 1 d .
C14 C 0.6114(3) 0.6013(7) 0.3302(3) 0.054(3) Uani 1 1 d .
H14 H 0.6237 0.6159 0.3078 0.065 Uiso 1 1 calc R
C15 C 0.61798(18) 0.5118(6) 0.3557(2) 0.0292(16) Uani 1 1 d .
C16 C 0.59965(16) 0.4931(5) 0.3882(2) 0.0213(12) Uani 1 1 d .
H16 H 0.6040 0.4336 0.4064 0.026 Uiso 1 1 calc R
C17 C 0.5946(5) 0.7814(13) 0.3166(6) 0.040(4) Uani 0.50 1 d P
C17' C 0.5701(6) 0.7549(12) 0.3013(6) 0.040(4) Uani 0.50 1 d P
C18 C 0.5860(3) 0.7658(8) 0.2634(4) 0.071(3) Uani 1 1 d .
H18A H 0.5894 0.8278 0.2478 0.085 Uiso 1 1 calc R
H18B H 0.5620 0.7448 0.2509 0.085 Uiso 1 1 calc R
H18C H 0.6011 0.7146 0.2566 0.085 Uiso 1 1 calc R
C19 C 0.5732(4) 0.8473(8) 0.3324(5) 0.091(5) Uani 1 1 d .
H19A H 0.5764 0.9146 0.3218 0.110 Uiso 1 1 calc R
H19B H 0.5792 0.8456 0.3677 0.110 Uiso 1 1 calc R
H19C H 0.5491 0.8276 0.3188 0.110 Uiso 1 1 calc R
C20 C 0.6274(7) 0.8211(18) 0.3246(12) 0.107(11) Uani 0.50 1 d P
H20G H 0.6431 0.7697 0.3196 0.128 Uiso 0.50 1 calc PR
H20H H 0.6356 0.8458 0.3577 0.128 Uiso 0.50 1 calc PR
H20I H 0.6266 0.8757 0.3020 0.128 Uiso 0.50 1 calc PR
C20' C 0.5309(5) 0.7490(15) 0.2721(7) 0.055(5) Uani 0.50 1 d P
H20J H 0.5277 0.6996 0.2465 0.066 Uiso 0.50 1 calc PR
H20K H 0.5231 0.8138 0.2579 0.066 Uiso 0.50 1 calc PR
H20L H 0.5174 0.7301 0.2938 0.066 Uiso 0.50 1 calc PR
C21 C 0.64437(19) 0.4395(6) 0.3471(3) 0.0310(16) Uani 1 1 d .
C22 C 0.6801(2) 0.4900(9) 0.3632(4) 0.064(3) Uani 1 1 d .
H22D H 0.6868 0.5006 0.3981 0.077 Uiso 1 1 calc R
H22E H 0.6791 0.5539 0.3468 0.077 Uiso 1 1 calc R
H22F H 0.6972 0.4475 0.3550 0.077 Uiso 1 1 calc R
C23 C 0.6361(3) 0.4169(7) 0.2935(3) 0.048(2) Uani 1 1 d .
H23D H 0.6539 0.3734 0.2879 0.058 Uiso 1 1 calc R
H23E H 0.6354 0.4787 0.2756 0.058 Uiso 1 1 calc R
H23F H 0.6137 0.3839 0.2825 0.058 Uiso 1 1 calc R
C24 C 0.6456(2) 0.3436(7) 0.3739(3) 0.048(2) Uani 1 1 d .
H24D H 0.6556 0.3551 0.4085 0.057 Uiso 1 1 calc R
H24E H 0.6597 0.2956 0.3627 0.057 Uiso 1 1 calc R
H24F H 0.6222 0.3175 0.3679 0.057 Uiso 1 1 calc R
C25 C 0.54332(17) 0.8088(5) 0.5894(3) 0.0283(15) Uani 1 1 d .
C26 C 0.57492(18) 0.8081(6) 0.6241(3) 0.0346(18) Uani 1 1 d .
H26 H 0.5879 0.7486 0.6305 0.041 Uiso 1 1 calc R
C27 C 0.58811(19) 0.8948(6) 0.6500(3) 0.0351(18) Uani 1 1 d .
C28 C 0.56861(19) 0.9814(6) 0.6382(3) 0.039(2) Uani 1 1 d .
H28 H 0.5775 1.0410 0.6544 0.047 Uiso 1 1 calc R
C29 C 0.53644(18) 0.9838(5) 0.6034(3) 0.0312(17) Uani 1 1 d .
C30 C 0.52403(17) 0.8962(5) 0.5794(3) 0.0285(16) Uani 1 1 d .
H30A H 0.5022 0.8957 0.5559 0.034 Uiso 1 1 calc R
C31 C 0.6229(2) 0.8941(6) 0.6886(3) 0.048(2) Uani 1 1 d .
C32 C 0.6301(3) 0.9880(7) 0.7175(4) 0.064(3) Uani 1 1 d .
H32D H 0.6120 0.9989 0.7332 0.077 Uiso 1 1 calc R
H32E H 0.6306 1.0439 0.6962 0.077 Uiso 1 1 calc R
H32F H 0.6524 0.9826 0.7421 0.077 Uiso 1 1 calc R
C33 C 0.6517(2) 0.8872(9) 0.6615(5) 0.076(4) Uani 1 1 d .
H33D H 0.6745 0.8877 0.6852 0.091 Uiso 1 1 calc R
H33E H 0.6497 0.9439 0.6398 0.091 Uiso 1 1 calc R
H33F H 0.6488 0.8257 0.6428 0.091 Uiso 1 1 calc R
C34 C 0.6265(3) 0.8050(8) 0.7191(4) 0.075(4) Uani 1 1 d .
H34D H 0.6472 0.8111 0.7466 0.090 Uiso 1 1 calc R
H34E H 0.6285 0.7464 0.7002 0.090 Uiso 1 1 calc R
H34F H 0.6062 0.7985 0.7308 0.090 Uiso 1 1 calc R
C35 C 0.5172(2) 1.0824(6) 0.5914(3) 0.0385(19) Uani 1 1 d .
C36 C 0.4797(2) 1.0645(8) 0.5642(4) 0.070(3) Uani 1 1 d .
H36D H 0.4782 1.0331 0.5332 0.085 Uiso 1 1 calc R
H36E H 0.4674 1.1278 0.5587 0.085 Uiso 1 1 calc R
H36F H 0.4693 1.0210 0.5832 0.085 Uiso 1 1 calc R
C37 C 0.5340(3) 1.1417(7) 0.5584(3) 0.055(3) Uani 1 1 d .
H37D H 0.5324 1.1036 0.5291 0.066 Uiso 1 1 calc R
H37E H 0.5582 1.1541 0.5754 0.066 Uiso 1 1 calc R
H37F H 0.5220 1.2050 0.5498 0.066 Uiso 1 1 calc R
C38 C 0.5201(3) 1.1428(7) 0.6373(3) 0.051(2) Uani 1 1 d .
H38D H 0.5072 1.2047 0.6288 0.061 Uiso 1 1 calc R
H38E H 0.5444 1.1579 0.6532 0.061 Uiso 1 1 calc R
H38F H 0.5107 1.1044 0.6592 0.061 Uiso 1 1 calc R
C39 C 0.45836(17) 0.6011(5) 0.4079(2) 0.0250(15) Uani 1 1 d .
C40 C 0.42359(16) 0.6285(6) 0.3735(3) 0.0276(15) Uani 1 1 d .
H40A H 0.4256 0.6553 0.3423 0.033 Uiso 1 1 calc R
C41 C 0.39196(16) 0.5660(5) 0.3670(2) 0.0242(14) Uani 1 1 d .
C42 C 0.39443(17) 0.6755(5) 0.3884(2) 0.0265(15) Uani 1 1 d .
C43 C 0.34847(17) 0.6262(6) 0.2921(2) 0.0269(15) Uani 1 1 d .
C44 C 0.29239(19) 0.3836(6) 0.3102(3) 0.0333(17) Uani 1 1 d .
C45 C 0.34967(17) 0.4568(5) 0.3208(2) 0.0258(14) Uani 1 1 d .
C46 C 0.36603(17) 0.5494(6) 0.3196(2) 0.0259(15) Uani 1 1 d .
C47 C 0.31612(18) 0.4405(6) 0.2912(3) 0.0299(16) Uani 1 1 d .
C48 C 0.29766(18) 0.5180(6) 0.2619(2) 0.0313(17) Uani 1 1 d .
C49 C 0.29378(18) 0.7007(6) 0.2627(2) 0.0308(16) Uani 1 1 d .
C50 C 0.21748(18) 0.5256(6) 0.3217(3) 0.0353(18) Uani 1 1 d .
C51 C 0.38482(16) 0.4868(5) 0.3992(2) 0.0256(15) Uani 1 1 d .
C52 C 0.36076(17) 0.4182(5) 0.3692(3) 0.0284(15) Uani 1 1 d .
C53 C 0.38569(17) 0.6063(6) 0.4641(2) 0.0296(17) Uani 1 1 d .
C54 C 0.3246(2) 0.8562(6) 0.3697(3) 0.0368(18) Uani 1 1 d .
C55 C 0.24340(18) 0.5984(7) 0.2629(2) 0.0352(18) Uani 1 1 d .
C56 C 0.31335(18) 0.6100(6) 0.2623(2) 0.0312(17) Uani 1 1 d .
C57 C 0.35714(18) 0.8117(6) 0.3874(3) 0.0333(17) Uani 1 1 d .
C58 C 0.33796(19) 0.3635(6) 0.3869(3) 0.0350(17) Uani 1 1 d .
C59 C 0.38896(17) 0.6848(6) 0.4366(2) 0.0299(17) Uani 1 1 d .
C60 C 0.36259(19) 0.6116(7) 0.4938(2) 0.038(2) Uani 1 1 d .
C61 C 0.37051(17) 0.7480(5) 0.3571(3) 0.0291(16) Uani 1 1 d .
C62 C 0.23714(18) 0.4352(6) 0.3211(3) 0.0361(18) Uani 1 1 d .
C63 C 0.3468(2) 0.7788(7) 0.4656(3) 0.042(2) Uani 1 1 d .
C64 C 0.22076(17) 0.6049(6) 0.2936(3) 0.0347(18) Uani 1 1 d .
C65 C 0.25954(19) 0.6934(6) 0.2628(2) 0.0345(18) Uani 1 1 d .
C66 C 0.2684(2) 0.8290(6) 0.3218(3) 0.041(2) Uani 1 1 d .
C67 C 0.2554(2) 0.7536(8) 0.4374(3) 0.048(2) Uani 1 1 d .
C68 C 0.24643(19) 0.7592(6) 0.2928(3) 0.0367(19) Uani 1 1 d .
C69 C 0.22201(18) 0.7188(7) 0.3590(3) 0.040(2) Uani 1 1 d .
C70 C 0.25865(18) 0.4301(6) 0.2917(3) 0.0356(18) Uani 1 1 d .
C71 C 0.38337(16) 0.5044(6) 0.4454(2) 0.0278(14) Uani 1 1 d .
C72 C 0.21668(18) 0.5419(7) 0.3704(3) 0.042(2) Uani 1 1 d .
C73 C 0.35035(18) 0.7268(5) 0.3107(3) 0.0279(15) Uani 1 1 d .
C74 C 0.3370(2) 0.3804(6) 0.4353(3) 0.0375(18) Uani 1 1 d .
C75 C 0.22277(18) 0.7045(7) 0.3120(3) 0.0378(19) Uani 1 1 d .
C76 C 0.31656(19) 0.7708(6) 0.2931(3) 0.0342(17) Uani 1 1 d .
C77 C 0.2581(2) 0.5816(8) 0.4660(3) 0.049(2) Uani 1 1 d .
C78 C 0.36839(18) 0.7727(6) 0.4364(3) 0.0358(18) Uani 1 1 d .
C79 C 0.3466(2) 0.5165(7) 0.4938(3) 0.041(2) Uani 1 1 d .
C80 C 0.2354(2) 0.4624(7) 0.4003(3) 0.042(2) Uani 1 1 d .
C81 C 0.21870(19) 0.6371(7) 0.3888(3) 0.043(2) Uani 1 1 d .
C82 C 0.30447(19) 0.8354(6) 0.3214(3) 0.0352(17) Uani 1 1 d .
C83 C 0.2893(2) 0.7691(8) 0.4664(3) 0.050(2) Uani 1 1 d .
C84 C 0.26205(18) 0.5129(6) 0.2624(2) 0.0345(18) Uani 1 1 d .
C85 C 0.2445(2) 0.7922(7) 0.3886(3) 0.046(2) Uani 1 1 d .
C86 C 0.2394(2) 0.6580(8) 0.4376(3) 0.047(2) Uani 1 1 d .
C87 C 0.35924(19) 0.4510(6) 0.4637(3) 0.0373(18) Uani 1 1 d .
C88 C 0.2809(2) 0.3538(6) 0.3879(3) 0.0401(19) Uani 1 1 d .
C89 C 0.2560(2) 0.4830(7) 0.4474(3) 0.047(2) Uani 1 1 d .
C90 C 0.2896(2) 0.4382(7) 0.4655(3) 0.043(2) Uani 1 1 d .
C91 C 0.3024(2) 0.8624(6) 0.4005(3) 0.045(2) Uani 1 1 d .
C92 C 0.24783(19) 0.3969(6) 0.3697(3) 0.0397(19) Uani 1 1 d .
C93 C 0.2672(2) 0.8447(6) 0.3708(3) 0.044(2) Uani 1 1 d .
C94 C 0.3436(2) 0.6987(7) 0.4947(3) 0.043(2) Uani 1 1 d .
C95 C 0.3033(2) 0.3467(6) 0.3573(3) 0.0380(18) Uani 1 1 d .
C96 C 0.3015(2) 0.3742(7) 0.4364(3) 0.044(2) Uani 1 1 d .
C97 C 0.3128(2) 0.8262(7) 0.4471(3) 0.046(2) Uani 1 1 d .
C98 C 0.2924(2) 0.5982(9) 0.4951(3) 0.053(3) Uani 1 1 d .
C99 C 0.3076(2) 0.6903(8) 0.4958(3) 0.048(2) Uani 1 1 d .
C100 C 0.3123(2) 0.5091(8) 0.4949(3) 0.046(2) Uani 1 1 d .
C1S C 0.3928(5) 0.9426(13) 0.5640(9) 0.176(10) Uani 1 1 d D
H1SA H 0.4065 0.9886 0.5893 0.211 Uiso 1 1 calc R
Cl1 Cl 0.41752(12) 0.8393(5) 0.5676(2) 0.153(2) Uani 1 1 d D
Cl2 Cl 0.35548(15) 0.9227(5) 0.5777(3) 0.181(3) Uani 1 1 d D
Cl3 Cl 0.3878(3) 1.0052(7) 0.5074(6) 0.308(7) Uani 1 1 d D
C2S C 0.2624(4) 1.0839(15) 0.4267(6) 0.23(2) Uani 1 1 d D
H2SA H 0.2547 1.0155 0.4317 0.279 Uiso 1 1 calc R
Cl4 Cl 0.26196(17) 1.1051(4) 0.3637(2) 0.1449(19) Uani 1 1 d D
Cl5 Cl 0.2377(4) 1.1724(9) 0.4422(4) 0.357(9) Uani 1 1 d D
Cl6 Cl 0.3073(6) 1.1016(8) 0.4560(6) 0.61(2) Uani 1 1 d DU
C3S C 0.5120(7) -0.1536(19) 0.7604(8) 0.17(3) Uani 0.50 1 d PD
H3SA H 0.4999 -0.2164 0.7472 0.200 Uiso 0.50 1 calc PR
Cl7 Cl 0.51680(19) -0.0884(4) 0.71103(17) 0.157(2) Uani 1 1 d D
Cl8 Cl 0.5526(4) -0.1892(13) 0.7984(6) 0.220(8) Uani 0.50 1 d PD
C4S C 0.5426(5) 0.3984(12) 0.2399(6) 0.057(4) Uani 0.50 1 d PD
H4SA H 0.5600 0.3610 0.2649 0.068 Uiso 0.50 1 calc PR
H4SB H 0.5207 0.3609 0.2315 0.068 Uiso 0.50 1 calc PR
C4S' C 0.5235(4) 0.4788(15) 0.2010(6) 0.057(4) Uani 0.50 1 d PD
H4SC H 0.5031 0.4352 0.1954 0.068 Uiso 0.50 1 calc PR
H4SD H 0.5172 0.5367 0.1793 0.068 Uiso 0.50 1 calc PR
Cl9 Cl 0.55675(14) 0.4155(6) 0.1888(2) 0.176(3) Uani 1 1 d D
Cl10 Cl 0.5366(2) 0.5183(5) 0.2616(2) 0.184(3) Uani 1 1 d D
O1W O 0.3355(4) 1.2191(16) 0.5452(6) 0.256(12) Uani 1 1 d .
O2W O 0.6760(4) 0.7814(15) 0.3605(9) 0.117(8) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N2 Sn1 N2 180.0(3) 5_666 .
N2 Sn1 N1 89.7(2) 5_666 5_666
N2 Sn1 N1 90.3(2) . 5_666
N2 Sn1 N1 90.3(2) 5_666 .
N2 Sn1 N1 89.7(2) . .
N1 Sn1 N1 180.00(18) 5_666 .
N2 Sn1 O1 95.2(2) 5_666 5_666
N2 Sn1 O1 84.8(2) . 5_666
N1 Sn1 O1 92.5(2) 5_666 5_666
N1 Sn1 O1 87.5(2) . 5_666
N2 Sn1 O1 84.8(2) 5_666 .
N2 Sn1 O1 95.2(2) . .
N1 Sn1 O1 87.5(2) 5_666 .
N1 Sn1 O1 92.5(2) . .
O1 Sn1 O1 180.0(2) 5_666 .
C39 O1 Sn1 124.5(4) . .
C4 N1 C1 109.2(5) . .
C4 N1 Sn1 125.6(5) . .
C1 N1 Sn1 124.7(5) . .
C6 N2 C9 108.6(6) . .
C6 N2 Sn1 125.7(4) . .
C9 N2 Sn1 125.5(4) . .
N1 C1 C10 127.0(6) . 5_666
N1 C1 C2 107.8(6) . .
C10 C1 C2 125.1(6) 5_666 .
C3 C2 C1 107.8(7) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
C2 C3 C4 107.7(7) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 126.4(6) . .
N1 C4 C3 107.4(6) . .
C5 C4 C3 126.1(7) . .
C4 C5 C6 125.4(6) . .
C4 C5 C11 116.7(6) . .
C6 C5 C11 117.9(7) . .
N2 C6 C5 126.9(6) . .
N2 C6 C7 107.9(6) . .
C5 C6 C7 125.3(6) . .
C8 C7 C6 108.1(7) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
C7 C8 C9 107.8(6) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N2 C9 C10 126.6(6) . .
N2 C9 C8 107.6(6) . .
C10 C9 C8 125.8(6) . .
C9 C10 C1 125.6(6) . 5_666
C9 C10 C25 117.1(6) . .
C1 C10 C25 117.4(6) 5_666 .
C16 C11 C12 118.5(7) . .
C16 C11 C5 122.4(6) . .
C12 C11 C5 119.1(6) . .
C13 C12 C11 121.6(7) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 117.9(8) . .
C12 C13 C17' 112.5(10) . .
C14 C13 C17' 127.0(9) . .
C12 C13 C17 128.4(9) . .
C14 C13 C17 110.7(11) . .
C17' C13 C17 36.7(9) . .
C13 C14 C15 122.4(8) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 117.3(7) . .
C16 C15 C21 122.5(6) . .
C14 C15 C21 120.2(6) . .
C11 C16 C15 122.3(7) . .
C11 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C20 C17 C19 111(2) . .
C20 C17 C18 98.7(19) . .
C19 C17 C18 116.4(14) . .
C20 C17 C13 123.0(16) . .
C19 C17 C13 105.9(12) . .
C18 C17 C13 102.5(12) . .
C13 C17' C20' 120.3(15) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20G 109.5 . .
C17 C20 H20H 109.5 . .
H20G C20 H20H 109.5 . .
C17 C20 H20I 109.5 . .
H20G C20 H20I 109.5 . .
H20H C20 H20I 109.5 . .
C17' C20' H20J 109.5 . .
C17' C20' H20K 109.5 . .
H20J C20' H20K 109.5 . .
C17' C20' H20L 109.5 . .
H20J C20' H20L 109.5 . .
H20K C20' H20L 109.5 . .
C24 C21 C15 112.7(6) . .
C24 C21 C23 108.6(7) . .
C15 C21 C23 109.8(6) . .
C24 C21 C22 109.6(7) . .
C15 C21 C22 108.1(7) . .
C23 C21 C22 107.9(7) . .
C21 C22 H22D 109.5 . .
C21 C22 H22E 109.5 . .
H22D C22 H22E 109.5 . .
C21 C22 H22F 109.5 . .
H22D C22 H22F 109.5 . .
H22E C22 H22F 109.5 . .
C21 C23 H23D 109.5 . .
C21 C23 H23E 109.5 . .
H23D C23 H23E 109.5 . .
C21 C23 H23F 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C21 C24 H24D 109.5 . .
C21 C24 H24E 109.5 . .
H24D C24 H24E 109.5 . .
C21 C24 H24F 109.5 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
C26 C25 C30 120.1(7) . .
C26 C25 C10 120.5(6) . .
C30 C25 C10 119.4(6) . .
C25 C26 C27 120.8(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 117.5(7) . .
C28 C27 C31 121.5(7) . .
C26 C27 C31 120.9(7) . .
C27 C28 C29 122.7(7) . .
C27 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
C30 C29 C28 117.9(6) . .
C30 C29 C35 122.6(6) . .
C28 C29 C35 119.4(6) . .
C29 C30 C25 120.9(6) . .
C29 C30 H30A 119.6 . .
C25 C30 H30A 119.6 . .
C34 C31 C32 112.5(9) . .
C34 C31 C27 110.8(8) . .
C32 C31 C27 113.2(7) . .
C34 C31 C33 106.8(9) . .
C32 C31 C33 105.9(9) . .
C27 C31 C33 107.2(8) . .
C31 C32 H32D 109.5 . .
C31 C32 H32E 109.5 . .
H32D C32 H32E 109.5 . .
C31 C32 H32F 109.5 . .
H32D C32 H32F 109.5 . .
H32E C32 H32F 109.5 . .
C31 C33 H33D 109.5 . .
C31 C33 H33E 109.5 . .
H33D C33 H33E 109.5 . .
C31 C33 H33F 109.5 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
C31 C34 H34D 109.5 . .
C31 C34 H34E 109.5 . .
H34D C34 H34E 109.5 . .
C31 C34 H34F 109.5 . .
H34D C34 H34F 109.5 . .
H34E C34 H34F 109.5 . .
C36 C35 C29 110.3(7) . .
C36 C35 C38 110.4(8) . .
C29 C35 C38 111.1(7) . .
C36 C35 C37 108.4(8) . .
C29 C35 C37 107.7(7) . .
C38 C35 C37 108.9(7) . .
C35 C36 H36D 109.5 . .
C35 C36 H36E 109.5 . .
H36D C36 H36E 109.5 . .
C35 C36 H36F 109.5 . .
H36D C36 H36F 109.5 . .
H36E C36 H36F 109.5 . .
C35 C37 H37D 109.5 . .
C35 C37 H37E 109.5 . .
H37D C37 H37E 109.5 . .
C35 C37 H37F 109.5 . .
H37D C37 H37F 109.5 . .
H37E C37 H37F 109.5 . .
C35 C38 H38D 109.5 . .
C35 C38 H38E 109.5 . .
H38D C38 H38E 109.5 . .
C35 C38 H38F 109.5 . .
H38D C38 H38F 109.5 . .
H38E C38 H38F 109.5 . .
O2 C39 O1 127.1(6) . .
O2 C39 C40 117.1(6) . .
O1 C39 C40 115.8(6) . .
C41 C40 C42 63.9(4) . .
C41 C40 C39 122.9(6) . .
C42 C40 C39 124.8(6) . .
C41 C40 H40A 112.3 . .
C42 C40 H40A 112.3 . .
C39 C40 H40A 112.3 . .
C46 C41 C51 104.8(6) . .
C46 C41 C40 123.5(6) . .
C51 C41 C40 129.3(6) . .
C46 C41 C42 116.5(5) . .
C51 C41 C42 114.9(6) . .
C40 C41 C42 58.3(4) . .
C59 C42 C61 105.7(6) . .
C59 C42 C40 130.3(6) . .
C61 C42 C40 122.0(6) . .
C59 C42 C41 115.8(6) . .
C61 C42 C41 114.6(5) . .
C40 C42 C41 57.8(4) . .
C46 C43 C73 121.8(6) . .
C46 C43 C56 119.1(7) . .
C73 C43 C56 107.4(6) . .
C95 C44 C47 120.0(7) . .
C95 C44 C70 120.8(7) . .
C47 C44 C70 106.5(7) . .
C47 C45 C46 120.0(7) . .
C47 C45 C52 121.0(7) . .
C46 C45 C52 109.0(6) . .
C43 C46 C45 120.7(6) . .
C43 C46 C41 122.1(6) . .
C45 C46 C41 108.7(6) . .
C45 C47 C48 120.3(7) . .
C45 C47 C44 118.7(7) . .
C48 C47 C44 108.8(6) . .
C56 C48 C47 119.4(6) . .
C56 C48 C84 119.7(7) . .
C47 C48 C84 108.4(7) . .
C65 C49 C76 120.7(7) . .
C65 C49 C56 119.0(7) . .
C76 C49 C56 107.6(6) . .
C64 C50 C72 119.7(8) . .
C64 C50 C62 119.9(7) . .
C72 C50 C62 107.8(7) . .
C71 C51 C52 119.0(7) . .
C71 C51 C41 123.5(6) . .
C52 C51 C41 107.5(6) . .
C58 C52 C51 121.7(7) . .
C58 C52 C45 119.7(7) . .
C51 C52 C45 108.8(6) . .
C59 C53 C60 120.1(7) . .
C59 C53 C71 121.3(6) . .
C60 C53 C71 106.4(7) . .
C57 C54 C82 118.9(7) . .
C57 C54 C91 119.3(8) . .
C82 C54 C91 109.7(7) . .
C84 C55 C65 119.6(7) . .
C84 C55 C64 120.0(8) . .
C65 C55 C64 108.4(7) . .
C48 C56 C43 120.4(7) . .
C48 C56 C49 119.9(6) . .
C43 C56 C49 108.1(6) . .
C54 C57 C61 120.8(7) . .
C54 C57 C78 120.4(7) . .
C61 C57 C78 108.1(6) . .
C52 C58 C74 119.0(7) . .
C52 C58 C95 120.2(7) . .
C74 C58 C95 108.2(7) . .
C53 C59 C78 119.3(7) . .
C53 C59 C42 123.7(7) . .
C78 C59 C42 107.9(7) . .
C94 C60 C79 119.7(8) . .
C94 C60 C53 120.3(8) . .
C79 C60 C53 109.1(7) . .
C73 C61 C57 119.6(6) . .
C73 C61 C42 123.6(6) . .
C57 C61 C42 108.3(6) . .
C70 C62 C92 121.1(7) . .
C70 C62 C50 119.4(8) . .
C92 C62 C50 107.5(7) . .
C78 C63 C94 120.5(7) . .
C78 C63 C97 119.6(8) . .
C94 C63 C97 108.3(8) . .
C50 C64 C75 120.7(7) . .
C50 C64 C55 120.1(7) . .
C75 C64 C55 107.8(7) . .
C49 C65 C55 121.1(7) . .
C49 C65 C68 119.9(7) . .
C55 C65 C68 107.4(7) . .
C68 C66 C93 119.2(8) . .
C68 C66 C82 120.0(8) . .
C93 C66 C82 108.5(7) . .
C83 C67 C86 119.7(9) . .
C83 C67 C85 120.0(9) . .
C86 C67 C85 108.2(8) . .
C66 C68 C75 119.6(8) . .
C66 C68 C65 119.4(7) . .
C75 C68 C65 108.6(7) . .
C75 C69 C81 121.2(8) . .
C75 C69 C85 119.2(8) . .
C81 C69 C85 108.8(8) . .
C62 C70 C84 120.7(7) . .
C62 C70 C44 118.9(7) . .
C84 C70 C44 108.3(7) . .
C51 C71 C87 119.9(7) . .
C51 C71 C53 120.3(7) . .
C87 C71 C53 108.0(6) . .
C81 C72 C50 120.3(8) . .
C81 C72 C80 119.6(8) . .
C50 C72 C80 108.6(7) . .
C61 C73 C76 119.4(7) . .
C61 C73 C43 120.3(6) . .
C76 C73 C43 108.1(6) . .
C87 C74 C58 119.3(8) . .
C87 C74 C96 119.9(8) . .
C58 C74 C96 108.6(7) . .
C69 C75 C64 118.8(8) . .
C69 C75 C68 120.9(8) . .
C64 C75 C68 107.9(7) . .
C82 C76 C49 120.3(7) . .
C82 C76 C73 120.9(7) . .
C49 C76 C73 108.9(7) . .
C86 C77 C98 120.2(10) . .
C86 C77 C89 120.2(8) . .
C98 C77 C89 108.1(8) . .
C63 C78 C59 120.7(8) . .
C63 C78 C57 119.9(7) . .
C59 C78 C57 108.5(6) . .
C100 C79 C87 120.0(8) . .
C100 C79 C60 120.9(8) . .
C87 C79 C60 108.0(7) . .
C89 C80 C92 120.0(7) . .
C89 C80 C72 119.8(9) . .
C92 C80 C72 107.5(7) . .
C72 C81 C69 119.2(8) . .
C72 C81 C86 120.6(8) . .
C69 C81 C86 108.1(8) . .
C76 C82 C54 120.4(7) . .
C76 C82 C66 119.6(7) . .
C54 C82 C66 106.9(7) . .
C67 C83 C99 119.7(10) . .
C67 C83 C97 119.1(8) . .
C99 C83 C97 109.6(8) . .
C55 C84 C70 119.9(7) . .
C55 C84 C48 120.7(7) . .
C70 C84 C48 108.0(7) . .
C93 C85 C69 120.5(8) . .
C93 C85 C67 120.1(8) . .
C69 C85 C67 107.1(9) . .
C77 C86 C67 119.6(8) . .
C77 C86 C81 119.6(9) . .
C67 C86 C81 107.8(8) . .
C74 C87 C79 119.5(7) . .
C74 C87 C71 120.9(7) . .
C79 C87 C71 108.5(8) . .
C92 C88 C96 120.4(8) . .
C92 C88 C95 119.6(8) . .
C96 C88 C95 108.7(7) . .
C80 C89 C77 120.2(8) . .
C80 C89 C90 120.3(8) . .
C77 C89 C90 107.8(8) . .
C96 C90 C100 120.0(8) . .
C96 C90 C89 119.9(8) . .
C100 C90 C89 108.4(8) . .
C97 C91 C54 121.0(7) . .
C97 C91 C93 119.3(9) . .
C54 C91 C93 107.7(7) . .
C88 C92 C80 119.0(8) . .
C88 C92 C62 119.7(8) . .
C80 C92 C62 108.7(7) . .
C85 C93 C66 120.5(8) . .
C85 C93 C91 120.7(8) . .
C66 C93 C91 107.2(8) . .
C63 C94 C60 119.1(7) . .
C63 C94 C99 109.7(7) . .
C60 C94 C99 119.1(9) . .
C44 C95 C58 120.4(7) . .
C44 C95 C88 119.8(7) . .
C58 C95 C88 107.6(7) . .
C90 C96 C88 120.3(7) . .
C90 C96 C74 120.1(9) . .
C88 C96 C74 106.9(7) . .
C91 C97 C83 120.7(8) . .
C91 C97 C63 119.9(8) . .
C83 C97 C63 106.2(8) . .
C99 C98 C77 120.4(9) . .
C99 C98 C100 119.9(8) . .
C77 C98 C100 108.6(10) . .
C98 C99 C83 120.5(8) . .
C98 C99 C94 120.5(8) . .
C83 C99 C94 106.2(9) . .
C79 C100 C90 120.5(8) . .
C79 C100 C98 119.9(9) . .
C90 C100 C98 107.0(8) . .
Cl2 C1S Cl1 113.9(10) . .
Cl2 C1S Cl3 114.5(12) . .
Cl1 C1S Cl3 110.4(11) . .
Cl2 C1S H1SA 105.7 . .
Cl1 C1S H1SA 105.7 . .
Cl3 C1S H1SA 105.7 . .
Cl5 C2S Cl6 112.1(11) . .
Cl5 C2S Cl4 108.3(12) . .
Cl6 C2S Cl4 99.7(10) . .
Cl5 C2S H2SA 112.0 . .
Cl6 C2S H2SA 112.0 . .
Cl4 C2S H2SA 112.0 . .
Cl7 C3S Cl8 110.3(16) . .
Cl7 C3S Cl7 111.5(13) . 2_656
Cl8 C3S Cl7 116.6(14) . 2_656
Cl7 C3S H3SA 105.9 . .
Cl8 C3S H3SA 105.9 . .
Cl7 C3S H3SA 105.9 2_656 .
C3S Cl7 C3S 31.8(16) . 2_656
Cl9 C4S Cl10 106.9(10) . .
Cl9 C4S H4SA 110.3 . .
Cl10 C4S H4SA 110.3 . .
Cl9 C4S H4SB 110.3 . .
Cl10 C4S H4SB 110.3 . .
H4SA C4S H4SB 108.6 . .
Cl9 C4S' Cl10 109.0(9) . .
Cl9 C4S' H4SC 109.9 . .
Cl10 C4S' H4SC 109.9 . .
Cl9 C4S' H4SD 109.9 . .
Cl10 C4S' H4SD 109.9 . .
H4SC C4S' H4SD 108.3 . .
C4S' Cl9 C4S 54.8(9) . .
C4S' Cl10 C4S 53.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N2 2.081(6) 5_666
Sn1 N2 2.081(6) .
Sn1 N1 2.098(5) 5_666
Sn1 N1 2.098(5) .
Sn1 O1 2.116(4) 5_666
Sn1 O1 2.116(4) .
O1 C39 1.295(8) .
O2 C39 1.211(8) .
N1 C4 1.372(9) .
N1 C1 1.374(9) .
N2 C6 1.368(8) .
N2 C9 1.382(8) .
C1 C10 1.417(11) 5_666
C1 C2 1.433(10) .
C2 C3 1.359(12) .
C2 H2 0.9500 .
C3 C4 1.444(9) .
C3 H3 0.9500 .
C4 C5 1.402(11) .
C5 C6 1.409(9) .
C5 C11 1.491(10) .
C6 C7 1.435(10) .
C7 C8 1.350(10) .
C7 H7 0.9500 .
C8 C9 1.435(10) .
C8 H8 0.9500 .
C9 C10 1.398(9) .
C10 C1 1.417(11) 5_666
C10 C25 1.484(10) .
C11 C16 1.373(9) .
C11 C12 1.403(11) .
C12 C13 1.375(14) .
C12 H12 0.9500 .
C13 C14 1.389(13) .
C13 C17' 1.567(18) .
C13 C17 1.678(19) .
C14 C15 1.402(11) .
C14 H14 0.9500 .
C15 C16 1.383(9) .
C15 C21 1.523(10) .
C16 H16 0.9500 .
C17 C20 1.39(3) .
C17 C19 1.41(2) .
C17 C18 1.50(2) .
C17' C20' 1.58(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20G 0.9800 .
C20 H20H 0.9800 .
C20 H20I 0.9800 .
C20' H20J 0.9800 .
C20' H20K 0.9800 .
C20' H20L 0.9800 .
C21 C24 1.506(11) .
C21 C23 1.525(10) .
C21 C22 1.550(12) .
C22 H22D 0.9800 .
C22 H22E 0.9800 .
C22 H22F 0.9800 .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C24 H24D 0.9800 .
C24 H24E 0.9800 .
C24 H24F 0.9800 .
C25 C26 1.384(10) .
C25 C30 1.401(10) .
C26 C27 1.411(10) .
C26 H26 0.9500 .
C27 C28 1.399(10) .
C27 C31 1.527(10) .
C28 C29 1.402(10) .
C28 H28 0.9500 .
C29 C30 1.391(10) .
C29 C35 1.532(10) .
C30 H30A 0.9500 .
C31 C34 1.476(14) .
C31 C32 1.503(12) .
C31 C33 1.591(15) .
C32 H32D 0.9800 .
C32 H32E 0.9800 .
C32 H32F 0.9800 .
C33 H33D 0.9800 .
C33 H33E 0.9800 .
C33 H33F 0.9800 .
C34 H34D 0.9800 .
C34 H34E 0.9800 .
C34 H34F 0.9800 .
C35 C36 1.521(11) .
C35 C38 1.536(11) .
C35 C37 1.549(14) .
C36 H36D 0.9800 .
C36 H36E 0.9800 .
C36 H36F 0.9800 .
C37 H37D 0.9800 .
C37 H37E 0.9800 .
C37 H37F 0.9800 .
C38 H38D 0.9800 .
C38 H38E 0.9800 .
C38 H38F 0.9800 .
C39 C40 1.521(9) .
C40 C41 1.502(10) .
C40 C42 1.512(9) .
C40 H40A 1.0000 .
C41 C46 1.489(9) .
C41 C51 1.503(10) .
C41 C42 1.595(10) .
C42 C59 1.485(10) .
C42 C61 1.489(9) .
C43 C46 1.375(10) .
C43 C73 1.455(10) .
C43 C56 1.456(9) .
C44 C95 1.399(12) .
C44 C47 1.461(11) .
C44 C70 1.462(10) .
C45 C47 1.402(9) .
C45 C46 1.422(11) .
C45 C52 1.444(10) .
C47 C48 1.418(11) .
C48 C56 1.395(11) .
C48 C84 1.452(10) .
C49 C65 1.395(10) .
C49 C76 1.435(11) .
C49 C56 1.462(11) .
C50 C64 1.376(11) .
C50 C72 1.441(11) .
C50 C62 1.461(11) .
C51 C71 1.377(10) .
C51 C52 1.442(10) .
C52 C58 1.393(11) .
C53 C59 1.357(11) .
C53 C60 1.446(10) .
C53 C71 1.473(11) .
C54 C57 1.408(10) .
C54 C82 1.432(11) .
C54 C91 1.444(12) .
C55 C84 1.383(11) .
C55 C65 1.441(12) .
C55 C64 1.455(11) .
C57 C61 1.444(10) .
C57 C78 1.461(11) .
C58 C74 1.433(12) .
C58 C95 1.440(11) .
C59 C78 1.450(10) .
C60 C94 1.411(11) .
C60 C79 1.440(13) .
C61 C73 1.389(9) .
C62 C70 1.389(11) .
C62 C92 1.447(12) .
C63 C78 1.385(11) .
C63 C94 1.401(13) .
C63 C97 1.477(10) .
C64 C75 1.441(12) .
C65 C68 1.449(11) .
C66 C68 1.400(12) .
C66 C93 1.454(12) .
C66 C82 1.469(11) .
C67 C83 1.404(12) .
C67 C86 1.446(14) .
C67 C85 1.454(13) .
C68 C75 1.445(12) .
C69 C75 1.385(11) .
C69 C81 1.432(13) .
C69 C85 1.449(12) .
C70 C84 1.434(12) .
C71 C87 1.437(11) .
C72 C81 1.386(13) .
C72 C80 1.451(12) .
C73 C76 1.447(10) .
C74 C87 1.405(12) .
C74 C96 1.453(11) .
C76 C82 1.382(11) .
C77 C86 1.400(13) .
C77 C98 1.424(13) .
C77 C89 1.430(14) .
C79 C100 1.404(12) .
C79 C87 1.438(12) .
C80 C89 1.409(13) .
C80 C92 1.445(12) .
C81 C86 1.451(12) .
C83 C99 1.431(13) .
C83 C97 1.458(14) .
C85 C93 1.374(13) .
C88 C92 1.418(11) .
C88 C96 1.441(12) .
C88 C95 1.447(12) .
C89 C90 1.445(11) .
C90 C96 1.389(13) .
C90 C100 1.430(13) .
C91 C97 1.384(13) .
C91 C93 1.461(12) .
C94 C99 1.476(12) .
C98 C99 1.386(15) .
C98 C100 1.451(13) .
C1S Cl2 1.698(15) .
C1S Cl1 1.704(15) .
C1S Cl3 1.806(16) .
C1S H1SA 1.0000 .
C2S Cl5 1.703(15) .
C2S Cl6 1.789(18) .
C2S Cl4 1.845(18) .
C2S H2SA 1.0000 .
C3S Cl7 1.738(19) .
C3S Cl8 1.77(2) .
C3S Cl7 1.84(3) 2_656
C3S H3SA 1.0000 .
Cl7 C3S 1.84(3) 2_656
C4S Cl9 1.752(15) .
C4S Cl10 1.780(15) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C4S' Cl9 1.717(15) .
C4S' Cl10 1.767(14) .
C4S' H4SC 0.9900 .
C4S' H4SD 0.9900 .
