#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/16/7101655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101655
loop_
_publ_author_name
'Brotherhood, Peter R'
'Wu, Richard A-S'
'Turner, Peter'
'Crossley, Maxwell J'
_publ_section_title
;
 Cavity effect amplification in the recognition of dicarboxylic acids
 by initial ditopic H-bond formation followed by kinetic trapping.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              225
_journal_page_last               227
_journal_paper_doi               10.1039/b614575b
_journal_year                    2007
_chemical_formula_sum            'C175.2 H200.4 N10 O11.4 Sn2'
_chemical_formula_weight         2866.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 115.594(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.236(5)
_cell_length_b                   27.384(7)
_cell_length_c                   21.366(5)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.962
_cell_measurement_theta_min      2.334
_cell_volume                     16482(6)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART-KAPPA (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa with 4 chip CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  'Double Diamond 111'
_diffrn_radiation_source         'Argonne National Lab, APS, ChemMatCARS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56356
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            246712
_diffrn_reflns_theta_full        22.07
_diffrn_reflns_theta_max         22.07
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        28.41
_diffrn_standards_number         1119
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6051
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00170(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         20275
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+9.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                16684
_reflns_number_total             20278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614575b.txt
_cod_data_source_block           mjc46
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C175.20 H200.40 N10 O11.40 Sn2'
_cod_database_code               7101655
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.469783(4) 0.287999(4) 0.925289(6) 0.01754(4) Uani 1 1 d . . .
N1 N 0.49180(5) 0.34939(5) 0.88801(8) 0.0170(3) Uani 1 1 d . A .
N2 N 0.39926(5) 0.31205(5) 0.87920(8) 0.0179(3) Uani 1 1 d . A .
N3 N 0.44751(6) 0.22329(6) 0.95488(9) 0.0215(3) Uani 1 1 d . A .
N4 N 0.53961(5) 0.26219(6) 0.96645(9) 0.0221(3) Uani 1 1 d . A .
N5 N 0.46243(5) 0.44240(5) 0.75490(8) 0.0167(3) Uani 1 1 d . . .
C1 C 0.46037(6) 0.38294(6) 0.84472(9) 0.0157(3) Uani 1 1 d . . .
C2 C 0.48429(6) 0.40963(6) 0.81072(9) 0.0161(3) Uani 1 1 d . A .
C3 C 0.53087(6) 0.39508(6) 0.83837(9) 0.0166(3) Uani 1 1 d . . .
C4 C 0.53577(6) 0.35678(6) 0.88763(9) 0.0170(3) Uani 1 1 d . A .
C5 C 0.57642(6) 0.32958(7) 0.92838(9) 0.0189(3) Uani 1 1 d . . .
C6 C 0.57796(6) 0.28632(7) 0.96546(10) 0.0209(4) Uani 1 1 d . A .
C7 C 0.61964(7) 0.25777(8) 1.00516(11) 0.0263(4) Uani 1 1 d . . .
H7 H 0.6513 0.2661 1.0142 0.032 Uiso 1 1 calc R A .
C8 C 0.60570(7) 0.21676(8) 1.02742(11) 0.0276(4) Uani 1 1 d . A .
H8 H 0.6258 0.1912 1.0544 0.033 Uiso 1 1 calc R . .
C9 C 0.55517(7) 0.21920(7) 1.00265(11) 0.0236(4) Uani 1 1 d . . .
C10 C 0.52605(7) 0.18272(7) 1.01065(10) 0.0241(4) Uani 1 1 d . A .
C11 C 0.47647(7) 0.18418(7) 0.98624(11) 0.0236(4) Uani 1 1 d . . .
C12 C 0.44734(7) 0.14453(7) 0.98891(12) 0.0290(4) Uani 1 1 d . A .
H12 H 0.4581 0.1131 1.0081 0.035 Uiso 1 1 calc R . .
C13 C 0.40129(7) 0.16003(7) 0.95893(12) 0.0285(4) Uani 1 1 d . . .
H13 H 0.3742 0.1411 0.9525 0.034 Uiso 1 1 calc R A .
C14 C 0.40124(7) 0.21023(7) 0.93878(10) 0.0223(4) Uani 1 1 d . A .
C15 C 0.36177(6) 0.24207(7) 0.91061(10) 0.0204(4) Uani 1 1 d . . .
C16 C 0.36271(6) 0.29048(7) 0.88887(9) 0.0188(3) Uani 1 1 d . A .
C17 C 0.32607(6) 0.32653(7) 0.87410(9) 0.0196(3) Uani 1 1 d . . .
H17 H 0.2966 0.3217 0.8763 0.024 Uiso 1 1 calc R A .
C18 C 0.34099(6) 0.36885(7) 0.85645(9) 0.0189(3) Uani 1 1 d . A .
H18 H 0.3242 0.3989 0.8451 0.023 Uiso 1 1 calc R . .
C19 C 0.38702(6) 0.35967(6) 0.85813(9) 0.0165(3) Uani 1 1 d . . .
C20 C 0.41418(6) 0.39235(6) 0.83908(9) 0.0154(3) Uani 1 1 d . A .
C21 C 0.62418(6) 0.34608(7) 0.93513(9) 0.0205(4) Uani 1 1 d . A .
C22 C 0.64717(7) 0.32002(8) 0.90269(10) 0.0242(4) Uani 1 1 d . . .
H22 H 0.6307 0.2948 0.8709 0.029 Uiso 1 1 calc R A .
C23 C 0.69422(7) 0.33051(8) 0.91619(10) 0.0263(4) Uani 1 1 d . A .
C24 C 0.71749(7) 0.36722(9) 0.96374(11) 0.0289(4) Uani 1 1 d . . .
H24 H 0.7496 0.3742 0.9740 0.035 Uiso 1 1 calc R A .
C25 C 0.69546(7) 0.39425(8) 0.99705(10) 0.0275(4) Uani 1 1 d . A .
C26 C 0.64794(7) 0.38365(8) 0.98080(10) 0.0250(4) Uani 1 1 d . . .
H26 H 0.6317 0.4024 1.0013 0.030 Uiso 1 1 calc R A .
C27 C 0.55001(7) 0.13632(7) 1.04643(11) 0.0262(4) Uani 1 1 d . . .
C28 C 0.55995(7) 0.10032(8) 1.00912(12) 0.0276(4) Uani 1 1 d . A .
H28 H 0.5523 0.1056 0.9615 0.033 Uiso 1 1 calc R . .
C29 C 0.58112(7) 0.05605(8) 1.04062(12) 0.0289(4) Uani 1 1 d . . .
C30 C 0.59168(8) 0.04958(8) 1.11025(12) 0.0320(5) Uani 1 1 d . A .
H30 H 0.6059 0.0198 1.1322 0.038 Uiso 1 1 calc R . .
C31 C 0.58207(8) 0.08550(8) 1.14941(12) 0.0334(5) Uani 1 1 d . . .
C32 C 0.56101(8) 0.12912(8) 1.11639(12) 0.0307(4) Uani 1 1 d . A .
H32 H 0.5542 0.1540 1.1417 0.037 Uiso 1 1 calc R . .
C33 C 0.31501(6) 0.22305(7) 0.90351(10) 0.0211(4) Uani 1 1 d . A .
C34 C 0.27478(7) 0.22871(7) 0.84037(10) 0.0218(4) Uani 1 1 d . . .
H34 H 0.2778 0.2441 0.8027 0.026 Uiso 1 1 calc R A .
C35 C 0.23029(7) 0.21214(7) 0.83166(10) 0.0216(4) Uani 1 1 d . A .
C36 C 0.22751(7) 0.18709(7) 0.88655(10) 0.0227(4) Uani 1 1 d . . .
H36 H 0.1976 0.1748 0.8808 0.027 Uiso 1 1 calc R A .
C37 C 0.26702(7) 0.17945(7) 0.94959(10) 0.0210(4) Uani 1 1 d . A .
C38 C 0.31046(7) 0.19942(7) 0.95791(10) 0.0224(4) Uani 1 1 d . . .
H38 H 0.3373 0.1968 1.0016 0.027 Uiso 1 1 calc R A .
C39 C 0.39507(6) 0.44286(6) 0.81859(9) 0.0159(3) Uani 1 1 d . . .
C40 C 0.35042(6) 0.45211(7) 0.76534(9) 0.0185(3) Uani 1 1 d . A .
H40 H 0.3321 0.4258 0.7376 0.022 Uiso 1 1 calc R . .
C41 C 0.33207(6) 0.49957(7) 0.75196(9) 0.0193(3) Uani 1 1 d . . .
C42 C 0.36050(7) 0.53772(7) 0.79197(10) 0.0216(4) Uani 1 1 d . A .
H42 H 0.3486 0.5702 0.7828 0.026 Uiso 1 1 calc R . .
C43 C 0.40587(6) 0.52970(7) 0.84509(9) 0.0193(3) Uani 1 1 d . . .
C44 C 0.42244(6) 0.48189(7) 0.85802(9) 0.0179(3) Uani 1 1 d . A .
H44 H 0.4530 0.4756 0.8944 0.022 Uiso 1 1 calc R . .
C45 C 0.71831(8) 0.30076(9) 0.87942(12) 0.0340(5) Uani 1 1 d . . .
C46 C 0.69264(12) 0.30980(16) 0.80257(14) 0.0734(11) Uani 1 1 d . A .
H46A H 0.6948 0.3445 0.7931 0.110 Uiso 1 1 calc R . .
H46B H 0.6592 0.3006 0.7860 0.110 Uiso 1 1 calc R . .
H46C H 0.7072 0.2902 0.7785 0.110 Uiso 1 1 calc R . .
C47 C 0.77099(10) 0.31377(13) 0.90598(19) 0.0588(8) Uani 1 1 d . A .
H47A H 0.7740 0.3472 0.8919 0.088 Uiso 1 1 calc R . .
H47B H 0.7861 0.2910 0.8863 0.088 Uiso 1 1 calc R . .
H47C H 0.7865 0.3115 0.9567 0.088 Uiso 1 1 calc R . .
C48 C 0.71580(11) 0.24576(11) 0.89371(16) 0.0514(7) Uani 1 1 d . A .
H48A H 0.7296 0.2268 0.8681 0.077 Uiso 1 1 calc R . .
H48B H 0.6826 0.2361 0.8786 0.077 Uiso 1 1 calc R . .
H48C H 0.7336 0.2394 0.9435 0.077 Uiso 1 1 calc R . .
C49 C 0.72258(8) 0.43168(10) 1.05456(12) 0.0369(5) Uani 1 1 d . . .
C50 C 0.77225(10) 0.44245(14) 1.06044(15) 0.0590(9) Uani 1 1 d . A .
H50A H 0.7874 0.4676 1.0958 0.088 Uiso 1 1 calc R . .
H50B H 0.7698 0.4540 1.0156 0.088 Uiso 1 1 calc R . .
H50C H 0.7914 0.4126 1.0737 0.088 Uiso 1 1 calc R . .
C51 C 0.72828(10) 0.40944(13) 1.12391(13) 0.0518(7) Uani 1 1 d . A .
H51A H 0.6969 0.4033 1.1221 0.078 Uiso 1 1 calc R . .
H51B H 0.7458 0.4322 1.1617 0.078 Uiso 1 1 calc R . .
H51C H 0.7458 0.3786 1.1320 0.078 Uiso 1 1 calc R . .
C52 C 0.69524(11) 0.47940(11) 1.04169(16) 0.0551(7) Uani 1 1 d . A .
H52A H 0.6630 0.4729 1.0362 0.083 Uiso 1 1 calc R . .
H52B H 0.6938 0.4947 0.9994 0.083 Uiso 1 1 calc R . .
H52C H 0.7113 0.5014 1.0812 0.083 Uiso 1 1 calc R . .
C53 C 0.59067(8) 0.01689(8) 0.99683(14) 0.0366(5) Uani 1 1 d . A .
C54 C 0.54370(11) -0.00131(12) 0.94087(17) 0.0582(8) Uani 1 1 d . . .
H54A H 0.5497 -0.0278 0.9149 0.087 Uiso 1 1 calc R A .
H54B H 0.5274 0.0255 0.9092 0.087 Uiso 1 1 calc R . .
H54C H 0.5238 -0.0134 0.9625 0.087 Uiso 1 1 calc R . .
C55 C 0.62277(15) 0.03848(13) 0.9670(2) 0.0806(11) Uani 1 1 d . . .
H55A H 0.6060 0.0648 0.9347 0.121 Uiso 1 1 calc R A .
H55B H 0.6314 0.0130 0.9423 0.121 Uiso 1 1 calc R . .
H55C H 0.6516 0.0515 1.0048 0.121 Uiso 1 1 calc R . .
C56 C 0.61652(10) -0.02785(10) 1.04103(17) 0.0526(8) Uani 1 1 d . . .
H56A H 0.6466 -0.0174 1.0787 0.079 Uiso 1 1 calc R A .
H56B H 0.6228 -0.0517 1.0118 0.079 Uiso 1 1 calc R . .
H56C H 0.5965 -0.0429 1.0606 0.079 Uiso 1 1 calc R . .
C57 C 0.59460(11) 0.07605(10) 1.22617(13) 0.0478(7) Uani 1 1 d . A .
C58 C 0.64817(15) 0.06523(18) 1.26507(19) 0.0870(14) Uani 1 1 d . . .
H58A H 0.6568 0.0607 1.3145 0.130 Uiso 1 1 calc R A .
H58B H 0.6662 0.0927 1.2591 0.130 Uiso 1 1 calc R . .
H58C H 0.6556 0.0355 1.2463 0.130 Uiso 1 1 calc R . .
C59 C 0.58411(15) 0.11957(14) 1.26148(16) 0.0712(10) Uani 1 1 d . . .
H59A H 0.5499 0.1261 1.2398 0.107 Uiso 1 1 calc R A .
H59B H 0.6012 0.1483 1.2566 0.107 Uiso 1 1 calc R . .
H59C H 0.5945 0.1123 1.3108 0.107 Uiso 1 1 calc R . .
C60 C 0.56649(18) 0.03213(15) 1.23206(19) 0.0874(13) Uani 1 1 d . . .
H60A H 0.5324 0.0390 1.2073 0.131 Uiso 1 1 calc R A .
H60B H 0.5747 0.0258 1.2811 0.131 Uiso 1 1 calc R . .
H60C H 0.5743 0.0034 1.2116 0.131 Uiso 1 1 calc R . .
C61 C 0.18701(7) 0.22138(8) 0.76195(11) 0.0268(4) Uani 1 1 d . . .
C62 C 0.18242(9) 0.27640(9) 0.74486(12) 0.0373(5) Uani 1 1 d . A .
H62A H 0.1558 0.2817 0.6993 0.056 Uiso 1 1 calc R . .
H62B H 0.2118 0.2882 0.7441 0.056 Uiso 1 1 calc R . .
H62C H 0.1767 0.2942 0.7803 0.056 Uiso 1 1 calc R . .
C63 C 0.19439(8) 0.19388(8) 0.70480(11) 0.0305(4) Uani 1 1 d . A .
H63A H 0.1669 0.1991 0.6602 0.046 Uiso 1 1 calc R . .
H63B H 0.1980 0.1589 0.7156 0.046 Uiso 1 1 calc R . .
H63C H 0.2230 0.2061 0.7021 0.046 Uiso 1 1 calc R . .
C64 C 0.14062(8) 0.20453(11) 0.76325(13) 0.0412(6) Uani 1 1 d . A .
H64A H 0.1419 0.1692 0.7715 0.062 Uiso 1 1 calc R . .
H64B H 0.1139 0.2120 0.7186 0.062 Uiso 1 1 calc R . .
H64C H 0.1363 0.2216 0.8005 0.062 Uiso 1 1 calc R . .
C65 C 0.26522(7) 0.14945(7) 1.00889(10) 0.0241(4) Uani 1 1 d . . .
C66 C 0.29899(9) 0.10557(8) 1.02382(13) 0.0346(5) Uani 1 1 d . A .
H66A H 0.2898 0.0861 0.9815 0.052 Uiso 1 1 calc R . .
H66B H 0.2970 0.0853 1.0603 0.052 Uiso 1 1 calc R . .
H66C H 0.3316 0.1173 1.0391 0.052 Uiso 1 1 calc R . .
C67 C 0.28084(8) 0.18117(9) 1.07433(12) 0.0333(5) Uani 1 1 d . A .
H67A H 0.2795 0.1618 1.1121 0.050 Uiso 1 1 calc R . .
H67B H 0.2596 0.2093 1.0647 0.050 Uiso 1 1 calc R . .
H67C H 0.3134 0.1926 1.0880 0.050 Uiso 1 1 calc R . .
C68 C 0.21540(8) 0.12954(9) 0.99123(12) 0.0357(5) Uani 1 1 d . A .
H68A H 0.2051 0.1087 0.9500 0.054 Uiso 1 1 calc R . .
H68B H 0.1932 0.1568 0.9820 0.054 Uiso 1 1 calc R . .
H68C H 0.2161 0.1104 1.0304 0.054 Uiso 1 1 calc R . .
C69 C 0.28146(7) 0.50795(8) 0.69551(10) 0.0269(4) Uani 1 1 d . A .
C70 C 0.24663(9) 0.47850(10) 0.71454(16) 0.0476(7) Uani 1 1 d . . .
H70A H 0.2540 0.4436 0.7158 0.071 Uiso 1 1 calc R A .
H70B H 0.2141 0.4843 0.6797 0.071 Uiso 1 1 calc R . .
H70C H 0.2497 0.4889 0.7602 0.071 Uiso 1 1 calc R . .
C71 C 0.26629(8) 0.56172(9) 0.68828(12) 0.0361(5) Uani 1 1 d . . .
H71A H 0.2345 0.5651 0.6502 0.054 Uiso 1 1 calc R A .
H71B H 0.2888 0.5815 0.6785 0.054 Uiso 1 1 calc R . .
H71C H 0.2659 0.5729 0.7316 0.054 Uiso 1 1 calc R . .
C72 C 0.27830(11) 0.49097(11) 0.62566(13) 0.0494(7) Uani 1 1 d . . .
H72A H 0.2865 0.4562 0.6284 0.074 Uiso 1 1 calc R A .
H72B H 0.3005 0.5099 0.6140 0.074 Uiso 1 1 calc R . .
H72C H 0.2459 0.4958 0.5897 0.074 Uiso 1 1 calc R . .
C73 C 0.43771(7) 0.57241(7) 0.88588(11) 0.0243(4) Uani 1 1 d . A .
C74 C 0.46765(11) 0.58815(12) 0.84791(19) 0.0669(9) Uani 1 1 d . . .
H74A H 0.4884 0.6153 0.8729 0.100 Uiso 1 1 calc R A .
H74B H 0.4466 0.5985 0.8006 0.100 Uiso 1 1 calc R . .
H74C H 0.4871 0.5606 0.8460 0.100 Uiso 1 1 calc R . .
C75 C 0.46924(14) 0.55799(10) 0.96006(16) 0.0785(14) Uani 1 1 d . . .
H75A H 0.4496 0.5460 0.9822 0.118 Uiso 1 1 calc R A .
H75B H 0.4875 0.5864 0.9855 0.118 Uiso 1 1 calc R . .
H75C H 0.4911 0.5322 0.9605 0.118 Uiso 1 1 calc R . .
C76 C 0.40932(8) 0.61679(8) 0.88777(14) 0.0377(5) Uani 1 1 d . . .
H76A H 0.4310 0.6427 0.9149 0.057 Uiso 1 1 calc R A .
H76B H 0.3883 0.6080 0.9092 0.057 Uiso 1 1 calc R . .
H76C H 0.3903 0.6284 0.8404 0.057 Uiso 1 1 calc R . .
C77 C 0.56487(6) 0.41575(7) 0.81147(9) 0.0176(3) Uani 1 1 d . . .
H77A H 0.5875 0.4383 0.8463 0.021 Uiso 1 1 calc R . .
H77B H 0.5832 0.3889 0.8037 0.021 Uiso 1 1 calc R . .
C78 C 0.5000 0.47243(9) 0.7500 0.0184(5) Uani 1 2 d S . .
H78A H 0.5142 0.4937 0.7914 0.022 Uiso 0.50 1 calc PR . .
H78B H 0.4858 0.4937 0.7086 0.022 Uiso 0.50 1 calc PR . .
O1A O 0.46221(12) 0.24932(12) 0.83604(16) 0.0360(8) Uani 0.70 1 d P A 1
O2A O 0.43208(15) 0.29899(12) 0.74946(17) 0.0740(11) Uani 0.70 1 d P A 1
C79A C 0.45254(14) 0.26007(15) 0.77556(18) 0.0430(8) Uani 0.70 1 d PU A 1
C80A C 0.47287(8) 0.2264(2) 0.7368(2) 0.0691(13) Uani 0.70 1 d PDU . 1
H80A H 0.4626 0.1925 0.7394 0.083 Uiso 0.70 1 calc PR . 1
H80B H 0.4584 0.2360 0.6873 0.083 Uiso 0.70 1 calc PR . 1
O1B O 0.4567(3) 0.2527(4) 0.8335(7) 0.089(5) Uiso 0.30 1 d PG A 2
O2B O 0.4812(4) 0.1884(4) 0.8436(6) 0.102(3) Uiso 0.30 1 d PG A 2
C79B C 0.47075(17) 0.2261(4) 0.8090(5) 0.081(4) Uiso 0.30 1 d PGU A 2
C80B C 0.47430(14) 0.2334(8) 0.7437(6) 0.177(9) Uiso 0.30 1 d PGDU . 2
H80C H 0.4594 0.2649 0.7228 0.212 Uiso 0.30 1 calc PR A 2
H80D H 0.4571 0.2070 0.7108 0.212 Uiso 0.30 1 calc PR A 2
O3 O 0.47929(5) 0.32048(6) 1.01503(7) 0.0276(3) Uani 1 1 d . A .
H3 H 0.4886 0.2997 1.0471 0.041 Uiso 1 1 calc R . .
O4 O 0.36151(16) 0.07309(16) 0.8033(3) 0.0941(13) Uani 0.70 1 d P . .
C81 C 0.4324(2) 0.1130(2) 0.8160(4) 0.0832(17) Uani 0.70 1 d P . .
H81A H 0.4388 0.1117 0.7751 0.125 Uiso 0.70 1 calc PR . .
H81B H 0.4483 0.0857 0.8469 0.125 Uiso 0.70 1 calc PR . .
H81C H 0.4443 0.1439 0.8406 0.125 Uiso 0.70 1 calc PR . .
C82 C 0.3786(2) 0.10965(18) 0.7932(3) 0.0658(13) Uani 0.70 1 d P . .
C83 C 0.3508(2) 0.15332(19) 0.7627(2) 0.0792(18) Uani 0.70 1 d P . .
H83A H 0.3189 0.1495 0.7601 0.119 Uiso 0.70 1 calc PR . .
H83B H 0.3486 0.1582 0.7160 0.119 Uiso 0.70 1 calc PR . .
H83C H 0.3663 0.1817 0.7917 0.119 Uiso 0.70 1 calc PR . .
O5A O 0.42566(9) 0.49514(8) 1.08053(12) 0.0609(8) Uani 0.75 1 d PG B 1
C84A C 0.40038(14) 0.42273(11) 1.01649(15) 0.0452(10) Uani 0.75 1 d PG B 1
C85A C 0.41202(7) 0.45394(8) 1.07880(10) 0.0453(9) Uani 0.75 1 d PG B 1
C86A C 0.40533(18) 0.43278(14) 1.13748(17) 0.0654(14) Uani 0.75 1 d PG B 1
O5B O 0.4067(4) 0.3544(4) 1.0625(6) 0.101(4) Uiso 0.25 1 d PG C 2
C84B C 0.3979(12) 0.4335(6) 1.0167(10) 0.136(12) Uiso 0.25 1 d PG C 2
C85B C 0.4028(4) 0.3972(4) 1.0712(6) 0.085(5) Uiso 0.25 1 d PG C 2
C86B C 0.4036(10) 0.4157(7) 1.1366(9) 0.096(7) Uiso 0.25 1 d PG C 2
O6A O 0.4166(4) 0.2103(2) 1.1282(4) 0.291(7) Uani 0.70 1 d PG D 1
C87A C 0.4157(3) 0.2924(3) 1.0969(5) 0.163(5) Uani 0.70 1 d PG D 1
C88A C 0.4394(3) 0.2453(2) 1.1271(2) 0.120(3) Uani 0.70 1 d PG D 1
C89A C 0.4915(3) 0.2430(3) 1.1541(5) 0.170(5) Uani 0.70 1 d PG D 1
O6B O 0.4666(4) 0.3158(4) 1.2003(5) 0.109(4) Uiso 0.30 1 d PG E 2
C87B C 0.4191(4) 0.2728(6) 1.0991(6) 0.070(4) Uiso 0.30 1 d PG E 2
C88B C 0.4647(3) 0.2845(3) 1.1598(5) 0.068(3) Uiso 0.30 1 d PG E 2
C89B C 0.5070(5) 0.2558(8) 1.1690(10) 0.144(11) Uiso 0.30 1 d PG E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 '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
O3 Sn1 O1B 176.7(3) . .
O3 Sn1 N4 92.91(6) . .
O1B Sn1 N4 89.0(3) . .
O3 Sn1 N2 90.07(6) . .
O1B Sn1 N2 88.0(3) . .
N4 Sn1 N2 177.02(6) . .
O3 Sn1 N3 91.02(6) . .
O1B Sn1 N3 86.3(3) . .
N4 Sn1 N3 90.53(6) . .
N2 Sn1 N3 89.37(6) . .
O3 Sn1 N1 94.00(6) . .
O1B Sn1 N1 88.7(3) . .
N4 Sn1 N1 88.69(6) . .
N2 Sn1 N1 91.16(6) . .
N3 Sn1 N1 174.95(6) . .
O3 Sn1 O1A 175.65(11) . .
O1B Sn1 O1A 4.9(3) . .
N4 Sn1 O1A 84.23(11) . .
N2 Sn1 O1A 92.79(11) . .
N3 Sn1 O1A 85.74(10) . .
N1 Sn1 O1A 89.21(10) . .
C1 N1 C4 108.65(14) . .
C1 N1 Sn1 122.42(11) . .
C4 N1 Sn1 127.19(12) . .
C16 N2 C19 108.88(14) . .
C16 N2 Sn1 124.48(12) . .
C19 N2 Sn1 122.57(11) . .
C11 N3 C14 108.50(16) . .
C11 N3 Sn1 124.79(13) . .
C14 N3 Sn1 126.26(13) . .
C6 N4 C9 108.69(15) . .
C6 N4 Sn1 126.02(13) . .
C9 N4 Sn1 125.19(13) . .
C2 N5 C78 107.79(13) . .
C2 N5 C77 111.19(14) . 2_656
C78 N5 C77 110.56(12) . 2_656
N1 C1 C20 125.80(16) . .
N1 C1 C2 107.63(14) . .
C20 C1 C2 126.38(16) . .
C3 C2 N5 125.79(16) . .
C3 C2 C1 108.61(15) . .
N5 C2 C1 125.44(15) . .
C2 C3 C4 106.44(15) . .
C2 C3 C77 120.92(16) . .
C4 C3 C77 132.39(15) . .
N1 C4 C5 123.37(16) . .
N1 C4 C3 108.37(15) . .
C5 C4 C3 128.25(16) . .
C4 C5 C6 126.48(16) . .
C4 C5 C21 119.60(16) . .
C6 C5 C21 113.92(16) . .
N4 C6 C5 126.27(16) . .
N4 C6 C7 107.58(16) . .
C5 C6 C7 126.03(17) . .
C8 C7 C6 108.01(17) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 107.44(17) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N4 C9 C10 125.73(18) . .
N4 C9 C8 108.23(17) . .
C10 C9 C8 125.96(18) . .
C11 C10 C9 126.88(18) . .
C11 C10 C27 116.05(17) . .
C9 C10 C27 117.02(17) . .
N3 C11 C10 126.21(18) . .
N3 C11 C12 108.31(17) . .
C10 C11 C12 125.48(18) . .
C13 C12 C11 107.70(18) . .
C13 C12 H12 126.2 . .
C11 C12 H12 126.2 . .
C12 C13 C14 107.58(17) . .
C12 C13 H13 126.2 . .
C14 C13 H13 126.2 . .
N3 C14 C15 124.93(17) . .
N3 C14 C13 107.87(16) . .
C15 C14 C13 127.14(18) . .
C16 C15 C14 125.56(17) . .
C16 C15 C33 116.93(16) . .
C14 C15 C33 117.51(16) . .
N2 C16 C15 126.12(17) . .
N2 C16 C17 107.75(15) . .
C15 C16 C17 126.13(16) . .
C18 C17 C16 108.03(16) . .
C18 C17 H17 126.0 . .
C16 C17 H17 126.0 . .
C17 C18 C19 107.52(16) . .
C17 C18 H18 126.2 . .
C19 C18 H18 126.2 . .
N2 C19 C20 125.35(16) . .
N2 C19 C18 107.78(15) . .
C20 C19 C18 126.82(16) . .
C19 C20 C1 125.26(16) . .
C19 C20 C39 117.26(15) . .
C1 C20 C39 117.12(15) . .
C22 C21 C26 119.68(17) . .
C22 C21 C5 120.12(17) . .
C26 C21 C5 119.71(17) . .
C21 C22 C23 120.93(19) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 118.03(19) . .
C24 C23 C45 122.70(19) . .
C22 C23 C45 119.3(2) . .
C23 C24 C25 122.57(18) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C24 C25 C26 117.8(2) . .
C24 C25 C49 122.43(19) . .
C26 C25 C49 119.57(19) . .
C21 C26 C25 120.92(19) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C32 120.22(19) . .
C28 C27 C10 119.64(19) . .
C32 C27 C10 120.12(19) . .
C27 C28 C29 121.0(2) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 117.9(2) . .
C30 C29 C53 123.0(2) . .
C28 C29 C53 119.1(2) . .
C29 C30 C31 122.4(2) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C32 C31 C30 118.2(2) . .
C32 C31 C57 122.0(2) . .
C30 C31 C57 119.8(2) . .
C27 C32 C31 120.4(2) . .
C27 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C38 C33 C34 118.94(17) . .
C38 C33 C15 121.70(17) . .
C34 C33 C15 119.35(17) . .
C35 C34 C33 121.35(18) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C36 C35 C34 117.92(18) . .
C36 C35 C61 123.18(17) . .
C34 C35 C61 118.89(17) . .
C35 C36 C37 122.41(17) . .
C35 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C36 C37 C38 117.93(17) . .
C36 C37 C65 123.11(17) . .
C38 C37 C65 118.94(17) . .
C33 C38 C37 121.25(18) . .
C33 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 C44 119.29(16) . .
C40 C39 C20 122.74(16) . .
C44 C39 C20 117.84(15) . .
C39 C40 C41 120.94(17) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C42 C41 C40 118.23(16) . .
C42 C41 C69 122.34(17) . .
C40 C41 C69 119.42(17) . .
C43 C42 C41 122.16(17) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C44 C43 C42 117.95(17) . .
C44 C43 C73 120.59(16) . .
C42 C43 C73 121.39(16) . .
C43 C44 C39 121.39(16) . .
C43 C44 H44 119.3 . .
C39 C44 H44 119.3 . .
C46 C45 C47 110.3(2) . .
C46 C45 C23 108.85(19) . .
C47 C45 C23 111.9(2) . .
C46 C45 C48 109.1(3) . .
C47 C45 C48 106.9(2) . .
C23 C45 C48 109.76(19) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C52 C49 C50 108.6(2) . .
C52 C49 C51 109.7(2) . .
C50 C49 C51 107.8(2) . .
C52 C49 C25 110.8(2) . .
C50 C49 C25 112.4(2) . .
C51 C49 C25 107.4(2) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C55 C53 C54 112.6(3) . .
C55 C53 C29 108.7(2) . .
C54 C53 C29 109.4(2) . .
C55 C53 C56 107.4(2) . .
C54 C53 C56 107.0(2) . .
C29 C53 C56 111.7(2) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C59 C57 C60 108.8(3) . .
C59 C57 C31 112.8(2) . .
C60 C57 C31 109.3(2) . .
C59 C57 C58 107.4(3) . .
C60 C57 C58 109.5(3) . .
C31 C57 C58 109.0(3) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C64 C61 C63 109.57(18) . .
C64 C61 C35 112.02(18) . .
C63 C61 C35 108.55(17) . .
C64 C61 C62 107.9(2) . .
C63 C61 C62 108.75(19) . .
C35 C61 C62 110.04(17) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C37 C65 C68 112.51(17) . .
C37 C65 C67 109.82(16) . .
C68 C65 C67 108.34(18) . .
C37 C65 C66 108.87(16) . .
C68 C65 C66 107.77(18) . .
C67 C65 C66 109.47(18) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C72 C69 C71 107.91(19) . .
C72 C69 C41 109.42(19) . .
C71 C69 C41 113.01(17) . .
C72 C69 C70 110.1(2) . .
C71 C69 C70 107.8(2) . .
C41 C69 C70 108.58(18) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C75 C73 C76 107.8(2) . .
C75 C73 C43 111.33(18) . .
C76 C73 C43 112.46(16) . .
C75 C73 C74 110.9(3) . .
C76 C73 C74 106.6(2) . .
C43 C73 C74 107.78(18) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N5 C77 C3 109.64(14) 2_656 .
N5 C77 H77A 109.7 2_656 .
C3 C77 H77A 109.7 . .
N5 C77 H77B 109.7 2_656 .
C3 C77 H77B 109.7 . .
H77A C77 H77B 108.2 . .
N5 C78 N5 112.2(2) . 2_656
N5 C78 H78A 109.2 . .
N5 C78 H78A 109.2 2_656 .
N5 C78 H78B 109.2 . .
N5 C78 H78B 109.2 2_656 .
H78A C78 H78B 107.9 . .
C79A O1A Sn1 135.5(3) . .
O1A C79A O2A 121.5(4) . .
O1A C79A C80A 116.6(4) . .
O2A C79A C80A 121.4(4) . .
C80A C80A C79A 116.5(3) 2_656 .
C80A C80A H80A 108.2 2_656 .
C79A C80A H80A 108.2 . .
C80A C80A H80B 108.2 2_656 .
C79A C80A H80B 108.2 . .
H80A C80A H80B 107.3 . .
C79B O1B Sn1 144.3(6) . .
O1B C79B O2B 109.2 . .
O1B C79B C80B 125.2 . .
O2B C79B C80B 125.5 . .
C79B C80B C80B 110.1(10) . 2_656
C79B C80B H80C 109.6 . .
C80B C80B H80C 109.6 2_656 .
C79B C80B H80D 109.6 . .
C80B C80B H80D 109.6 2_656 .
H80C C80B H80D 108.2 . .
Sn1 O3 H3 109.5 . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O4 C82 C83 122.8(6) . .
O4 C82 C81 120.3(5) . .
C83 C82 C81 116.8(5) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O5A C85A C86A 121.4 . .
O5A C85A C84A 120.9 . .
C86A C85A C84A 117.7 . .
O5B C85B C86B 121.4 . .
O5B C85B C84B 120.9 . .
C86B C85B C84B 117.7 . .
O6A C88A C89A 121.4 . .
O6A C88A C87A 120.9 . .
C89A C88A C87A 117.7 . .
O6B C88B C89B 121.4 . .
O6B C88B C87B 120.9 . .
C89B C88B C87B 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O3 2.0158(15) .
Sn1 O1B 2.063(12) .
Sn1 N4 2.0910(16) .
Sn1 N2 2.0933(15) .
Sn1 N3 2.0985(17) .
Sn1 N1 2.0994(15) .
Sn1 O1A 2.103(2) .
N1 C1 1.371(2) .
N1 C4 1.392(2) .
N2 C16 1.378(2) .
N2 C19 1.378(2) .
N3 C11 1.375(2) .
N3 C14 1.380(2) .
N4 C6 1.376(2) .
N4 C9 1.377(2) .
N5 C2 1.411(2) .
N5 C78 1.473(2) .
N5 C77 1.492(2) 2_656
C1 C20 1.419(2) .
C1 C2 1.445(2) .
C2 C3 1.372(2) .
C3 C4 1.447(2) .
C3 C77 1.519(2) .
C4 C5 1.404(2) .
C5 C6 1.415(3) .
C5 C21 1.505(2) .
C6 C7 1.439(3) .
C7 C8 1.362(3) .
C7 H7 0.9500 .
C8 C9 1.433(3) .
C8 H8 0.9500 .
C9 C10 1.410(3) .
C10 C11 1.405(3) .
C10 C27 1.505(3) .
C11 C12 1.434(3) .
C12 C13 1.365(3) .
C12 H12 0.9500 .
C13 C14 1.440(3) .
C13 H13 0.9500 .
C14 C15 1.415(3) .
C15 C16 1.409(3) .
C15 C33 1.495(2) .
C16 C17 1.440(3) .
C17 C18 1.361(3) .
C17 H17 0.9500 .
C18 C19 1.445(2) .
C18 H18 0.9500 .
C19 C20 1.409(2) .
C20 C39 1.495(2) .
C21 C22 1.391(3) .
C21 C26 1.391(3) .
C22 C23 1.400(3) .
C22 H22 0.9500 .
C23 C24 1.391(3) .
C23 C45 1.536(3) .
C24 C25 1.397(3) .
C24 H24 0.9500 .
C25 C26 1.401(3) .
C25 C49 1.542(3) .
C26 H26 0.9500 .
C27 C28 1.385(3) .
C27 C32 1.395(3) .
C28 C29 1.406(3) .
C28 H28 0.9500 .
C29 C30 1.389(3) .
C29 C53 1.534(3) .
C30 C31 1.405(3) .
C30 H30 0.9500 .
C31 C32 1.399(3) .
C31 C57 1.535(3) .
C32 H32 0.9500 .
C33 C38 1.390(3) .
C33 C34 1.400(3) .
C34 C35 1.396(3) .
C34 H34 0.9500 .
C35 C36 1.393(3) .
C35 C61 1.540(3) .
C36 C37 1.395(3) .
C36 H36 0.9500 .
C37 C38 1.401(3) .
C37 C65 1.531(3) .
C38 H38 0.9500 .
C39 C40 1.390(2) .
C39 C44 1.400(2) .
C40 C41 1.399(3) .
C40 H40 0.9500 .
C41 C42 1.398(3) .
C41 C69 1.536(3) .
C42 C43 1.398(3) .
C42 H42 0.9500 .
C43 C44 1.391(2) .
C43 C73 1.539(3) .
C44 H44 0.9500 .
C45 C46 1.504(3) .
C45 C47 1.533(4) .
C45 C48 1.545(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C52 1.520(4) .
C49 C50 1.530(3) .
C49 C51 1.539(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C55 1.521(4) .
C53 C54 1.522(4) .
C53 C56 1.545(4) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C59 1.520(5) .
C57 C60 1.526(5) .
C57 C58 1.542(5) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C64 1.532(3) .
C61 C63 1.534(3) .
C61 C62 1.542(3) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C68 1.534(3) .
C65 C67 1.536(3) .
C65 C66 1.539(3) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C72 1.525(3) .
C69 C71 1.534(3) .
C69 C70 1.543(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C75 1.513(3) .
C73 C76 1.515(3) .
C73 C74 1.541(3) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 N5 1.492(2) 2_656
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 N5 1.473(2) 2_656
C78 H78A 0.9900 .
C78 H78B 0.9900 .
O1A C79A 1.229(5) .
O2A C79A 1.244(5) .
C79A C80A 1.547(6) .
C80A C80A 1.538(4) 2_656
C80A H80A 0.9900 .
C80A H80B 0.9900 .
O1B C79B 1.0938 .
O2B C79B 1.2286 .
C79B C80B 1.4604 .
C80B C80B 1.509(5) 2_656
C80B H80C 0.9900 .
C80B H80D 0.9900 .
O3 H3 0.8400 .
O4 C82 1.197(6) .
C81 C82 1.537(8) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.456(7) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
O5A C85A 1.2009 .
C84A C85A 1.4890 .
C85A C86A 1.4757 .
O5B C85B 1.2008 .
C84B C85B 1.4889 .
C85B C86B 1.4758 .
O6A C88A 1.2008 .
C87A C88A 1.4889 .
C88A C89A 1.4757 .
O6B C88B 1.2009 .
C87B C88B 1.4889 .
C88B C89B 1.4756 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Sn1 N1 C1 -95.23(14) . .
O1B Sn1 N1 C1 82.9(3) . .
N4 Sn1 N1 C1 171.94(14) . .
N2 Sn1 N1 C1 -5.08(14) . .
N3 Sn1 N1 C1 90.8(7) . .
O1A Sn1 N1 C1 87.69(16) . .
O3 Sn1 N1 C4 101.53(14) . .
O1B Sn1 N1 C4 -80.4(3) . .
N4 Sn1 N1 C4 8.71(15) . .
N2 Sn1 N1 C4 -168.31(14) . .
N3 Sn1 N1 C4 -72.4(7) . .
O1A Sn1 N1 C4 -75.54(17) . .
O3 Sn1 N2 C16 -78.59(15) . .
O1B Sn1 N2 C16 98.8(4) . .
N4 Sn1 N2 C16 100.5(12) . .
N3 Sn1 N2 C16 12.43(15) . .
N1 Sn1 N2 C16 -172.60(15) . .
O1A Sn1 N2 C16 98.13(17) . .
O3 Sn1 N2 C19 76.18(14) . .
O1B Sn1 N2 C19 -106.5(4) . .
N4 Sn1 N2 C19 -104.8(12) . .
N3 Sn1 N2 C19 167.20(14) . .
N1 Sn1 N2 C19 -17.83(14) . .
O1A Sn1 N2 C19 -107.10(16) . .
O3 Sn1 N3 C11 -95.20(16) . .
O1B Sn1 N3 C11 86.7(3) . .
N4 Sn1 N3 C11 -2.28(16) . .
N2 Sn1 N3 C11 174.74(16) . .
N1 Sn1 N3 C11 78.8(7) . .
O1A Sn1 N3 C11 81.90(19) . .
O3 Sn1 N3 C14 93.47(17) . .
O1B Sn1 N3 C14 -84.6(3) . .
N4 Sn1 N3 C14 -173.61(17) . .
N2 Sn1 N3 C14 3.41(16) . .
N1 Sn1 N3 C14 -92.6(7) . .
O1A Sn1 N3 C14 -89.43(19) . .
O3 Sn1 N4 C6 -90.11(16) . .
O1B Sn1 N4 C6 92.5(4) . .
N2 Sn1 N4 C6 90.8(12) . .
N3 Sn1 N4 C6 178.84(16) . .
N1 Sn1 N4 C6 3.83(16) . .
O1A Sn1 N4 C6 93.18(18) . .
O3 Sn1 N4 C9 85.97(17) . .
O1B Sn1 N4 C9 -91.4(4) . .
N2 Sn1 N4 C9 -93.1(12) . .
N3 Sn1 N4 C9 -5.08(17) . .
N1 Sn1 N4 C9 179.91(16) . .
O1A Sn1 N4 C9 -90.75(18) . .
C4 N1 C1 C20 -169.69(16) . .
Sn1 N1 C1 C20 24.3(2) . .
C4 N1 C1 C2 5.44(19) . .
Sn1 N1 C1 C2 -160.53(11) . .
C78 N5 C2 C3 -22.2(2) . .
C77 N5 C2 C3 99.1(2) 2_656 .
C78 N5 C2 C1 162.88(16) . .
C77 N5 C2 C1 -75.8(2) 2_656 .
N1 C1 C2 C3 -5.44(19) . .
C20 C1 C2 C3 169.65(17) . .
N1 C1 C2 N5 170.23(16) . .
C20 C1 C2 N5 -14.7(3) . .
N5 C2 C3 C4 -172.45(16) . .
C1 C2 C3 C4 3.20(19) . .
N5 C2 C3 C77 2.6(3) . .
C1 C2 C3 C77 178.20(15) . .
C1 N1 C4 C5 177.77(16) . .
Sn1 N1 C4 C5 -17.1(2) . .
C1 N1 C4 C3 -3.53(19) . .
Sn1 N1 C4 C3 161.58(12) . .
C2 C3 C4 N1 0.09(19) . .
C77 C3 C4 N1 -174.10(17) . .
C2 C3 C4 C5 178.71(17) . .
C77 C3 C4 C5 4.5(3) . .
N1 C4 C5 C6 11.9(3) . .
C3 C4 C5 C6 -166.58(18) . .
N1 C4 C5 C21 -168.40(16) . .
C3 C4 C5 C21 13.2(3) . .
C9 N4 C6 C5 173.96(19) . .
Sn1 N4 C6 C5 -9.4(3) . .
C9 N4 C6 C7 -2.2(2) . .
Sn1 N4 C6 C7 174.43(13) . .
C4 C5 C6 N4 2.3(3) . .
C21 C5 C6 N4 -177.50(18) . .
C4 C5 C6 C7 177.71(19) . .
C21 C5 C6 C7 -2.1(3) . .
N4 C6 C7 C8 1.7(2) . .
C5 C6 C7 C8 -174.45(19) . .
C6 C7 C8 C9 -0.6(2) . .
C6 N4 C9 C10 -175.0(2) . .
Sn1 N4 C9 C10 8.3(3) . .
C6 N4 C9 C8 1.8(2) . .
Sn1 N4 C9 C8 -174.80(14) . .
C7 C8 C9 N4 -0.8(2) . .
C7 C8 C9 C10 176.1(2) . .
N4 C9 C10 C11 -3.0(4) . .
C8 C9 C10 C11 -179.4(2) . .
N4 C9 C10 C27 174.20(19) . .
C8 C9 C10 C27 -2.1(3) . .
C14 N3 C11 C10 -179.8(2) . .
Sn1 N3 C11 C10 7.6(3) . .
C14 N3 C11 C12 1.1(2) . .
Sn1 N3 C11 C12 -171.50(14) . .
C9 C10 C11 N3 -5.8(4) . .
C27 C10 C11 N3 176.98(19) . .
C9 C10 C11 C12 173.2(2) . .
C27 C10 C11 C12 -4.1(3) . .
N3 C11 C12 C13 0.3(3) . .
C10 C11 C12 C13 -178.8(2) . .
C11 C12 C13 C14 -1.5(3) . .
C11 N3 C14 C15 175.14(19) . .
Sn1 N3 C14 C15 -12.4(3) . .
C11 N3 C14 C13 -2.1(2) . .
Sn1 N3 C14 C13 170.42(14) . .
C12 C13 C14 N3 2.3(2) . .
C12 C13 C14 C15 -174.9(2) . .
N3 C14 C15 C16 6.0(3) . .
C13 C14 C15 C16 -177.3(2) . .
N3 C14 C15 C33 -173.62(18) . .
C13 C14 C15 C33 3.1(3) . .
C19 N2 C16 C15 -179.73(18) . .
Sn1 N2 C16 C15 -22.0(3) . .
C19 N2 C16 C17 -0.8(2) . .
Sn1 N2 C16 C17 156.84(12) . .
C14 C15 C16 N2 12.8(3) . .
C33 C15 C16 N2 -167.57(17) . .
C14 C15 C16 C17 -165.91(19) . .
C33 C15 C16 C17 13.7(3) . .
N2 C16 C17 C18 -0.4(2) . .
C15 C16 C17 C18 178.47(18) . .
C16 C17 C18 C19 1.4(2) . .
C16 N2 C19 C20 -175.89(17) . .
Sn1 N2 C19 C20 25.9(2) . .
C16 N2 C19 C18 1.7(2) . .
Sn1 N2 C19 C18 -156.48(12) . .
C17 C18 C19 N2 -2.0(2) . .
C17 C18 C19 C20 175.59(17) . .
N2 C19 C20 C1 -6.2(3) . .
C18 C19 C20 C1 176.62(17) . .
N2 C19 C20 C39 -179.20(16) . .
C18 C19 C20 C39 3.6(3) . .
N1 C1 C20 C19 -22.2(3) . .
C2 C1 C20 C19 163.58(17) . .
N1 C1 C20 C39 150.79(17) . .
C2 C1 C20 C39 -23.4(3) . .
C4 C5 C21 C22 -108.5(2) . .
C6 C5 C21 C22 71.3(2) . .
C4 C5 C21 C26 79.6(2) . .
C6 C5 C21 C26 -100.7(2) . .
C26 C21 C22 C23 1.1(3) . .
C5 C21 C22 C23 -170.86(17) . .
C21 C22 C23 C24 1.0(3) . .
C21 C22 C23 C45 179.82(18) . .
C22 C23 C24 C25 -1.2(3) . .
C45 C23 C24 C25 179.9(2) . .
C23 C24 C25 C26 -0.5(3) . .
C23 C24 C25 C49 174.3(2) . .
C22 C21 C26 C25 -2.9(3) . .
C5 C21 C26 C25 169.08(18) . .
C24 C25 C26 C21 2.6(3) . .
C49 C25 C26 C21 -172.40(19) . .
C11 C10 C27 C28 95.5(2) . .
C9 C10 C27 C28 -82.1(2) . .
C11 C10 C27 C32 -82.9(3) . .
C9 C10 C27 C32 99.6(2) . .
C32 C27 C28 C29 0.1(3) . .
C10 C27 C28 C29 -178.26(18) . .
C27 C28 C29 C30 0.1(3) . .
C27 C28 C29 C53 178.95(19) . .
C28 C29 C30 C31 -0.2(3) . .
C53 C29 C30 C31 -179.0(2) . .
C29 C30 C31 C32 0.1(3) . .
C29 C30 C31 C57 180.0(2) . .
C28 C27 C32 C31 -0.1(3) . .
C10 C27 C32 C31 178.2(2) . .
C30 C31 C32 C27 0.0(3) . .
C57 C31 C32 C27 -179.8(2) . .
C16 C15 C33 C38 -131.2(2) . .
C14 C15 C33 C38 48.5(3) . .
C16 C15 C33 C34 49.4(3) . .
C14 C15 C33 C34 -130.9(2) . .
C38 C33 C34 C35 1.5(3) . .
C15 C33 C34 C35 -179.10(18) . .
C33 C34 C35 C36 -3.7(3) . .
C33 C34 C35 C61 177.44(18) . .
C34 C35 C36 C37 1.9(3) . .
C61 C35 C36 C37 -179.38(18) . .
C35 C36 C37 C38 2.2(3) . .
C35 C36 C37 C65 -176.29(18) . .
C34 C33 C38 C37 2.8(3) . .
C15 C33 C38 C37 -176.58(18) . .
C36 C37 C38 C33 -4.6(3) . .
C65 C37 C38 C33 173.97(18) . .
C19 C20 C39 C40 -56.6(2) . .
C1 C20 C39 C40 129.88(18) . .
C19 C20 C39 C44 119.28(18) . .
C1 C20 C39 C44 -54.3(2) . .
C44 C39 C40 C41 -1.7(3) . .
C20 C39 C40 C41 174.05(16) . .
C39 C40 C41 C42 2.2(3) . .
C39 C40 C41 C69 -176.43(17) . .
C40 C41 C42 C43 -1.1(3) . .
C69 C41 C42 C43 177.50(18) . .
C41 C42 C43 C44 -0.5(3) . .
C41 C42 C43 C73 176.58(18) . .
C42 C43 C44 C39 1.0(3) . .
C73 C43 C44 C39 -176.07(17) . .
C40 C39 C44 C43 0.1(3) . .
C20 C39 C44 C43 -175.91(16) . .
C24 C23 C45 C46 -117.5(3) . .
C22 C23 C45 C46 63.7(3) . .
C24 C23 C45 C47 4.6(3) . .
C22 C23 C45 C47 -174.2(2) . .
C24 C23 C45 C48 123.1(2) . .
C22 C23 C45 C48 -55.7(3) . .
C24 C25 C49 C52 132.7(2) . .
C26 C25 C49 C52 -52.6(3) . .
C24 C25 C49 C50 10.9(3) . .
C26 C25 C49 C50 -174.4(2) . .
C24 C25 C49 C51 -107.5(2) . .
C26 C25 C49 C51 67.2(3) . .
C30 C29 C53 C55 -122.7(3) . .
C28 C29 C53 C55 58.5(3) . .
C30 C29 C53 C54 113.9(3) . .
C28 C29 C53 C54 -64.9(3) . .
C30 C29 C53 C56 -4.4(3) . .
C28 C29 C53 C56 176.8(2) . .
C32 C31 C57 C59 -3.0(4) . .
C30 C31 C57 C59 177.1(3) . .
C32 C31 C57 C60 118.1(3) . .
C30 C31 C57 C60 -61.7(4) . .
C32 C31 C57 C58 -122.3(3) . .
C30 C31 C57 C58 57.9(3) . .
C36 C35 C61 C64 5.8(3) . .
C34 C35 C61 C64 -175.44(19) . .
C36 C35 C61 C63 -115.3(2) . .
C34 C35 C61 C63 63.4(2) . .
C36 C35 C61 C62 125.8(2) . .
C34 C35 C61 C62 -55.5(3) . .
C36 C37 C65 C68 -0.6(3) . .
C38 C37 C65 C68 -179.09(18) . .
C36 C37 C65 C67 -121.3(2) . .
C38 C37 C65 C67 60.1(2) . .
C36 C37 C65 C66 118.8(2) . .
C38 C37 C65 C66 -59.7(2) . .
C42 C41 C69 C72 120.4(2) . .
C40 C41 C69 C72 -60.9(3) . .
C42 C41 C69 C71 0.2(3) . .
C40 C41 C69 C71 178.80(19) . .
C42 C41 C69 C70 -119.4(2) . .
C40 C41 C69 C70 59.2(3) . .
C44 C43 C73 C75 -35.0(3) . .
C42 C43 C73 C75 148.0(3) . .
C44 C43 C73 C76 -156.0(2) . .
C42 C43 C73 C76 27.0(3) . .
C44 C43 C73 C74 86.8(3) . .
C42 C43 C73 C74 -90.2(3) . .
C2 C3 C77 N5 -12.6(2) . 2_656
C4 C3 C77 N5 160.86(18) . 2_656
C2 N5 C78 N5 53.89(10) . 2_656
C77 N5 C78 N5 -67.83(11) 2_656 2_656
O3 Sn1 O1A C79A -167.5(10) . .
O1B Sn1 O1A C79A 54(5) . .
N4 Sn1 O1A C79A -118.5(4) . .
N2 Sn1 O1A C79A 61.4(4) . .
N3 Sn1 O1A C79A 150.5(4) . .
N1 Sn1 O1A C79A -29.7(4) . .
Sn1 O1A C79A O2A -19.9(7) . .
Sn1 O1A C79A C80A 152.1(3) . .
O1A C79A C80A C80A -66.7(5) . 2_656
O2A C79A C80A C80A 105.4(5) . 2_656
O3 Sn1 O1B C79B -115(5) . .
N4 Sn1 O1B C79B 11.8(13) . .
N2 Sn1 O1B C79B -168.2(13) . .
N3 Sn1 O1B C79B -78.7(13) . .
N1 Sn1 O1B C79B 100.5(13) . .
O1A Sn1 O1B C79B 4(4) . .
Sn1 O1B C79B O2B 52.1(13) . .
Sn1 O1B C79B C80B -130.6(13) . .
O1B C79B C80B C80B 115.60(16) . 2_656
O2B C79B C80B C80B -67.50(16) . 2_656
