#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/01/2240143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2240143
loop_
_publ_author_name
'Kireenko, Marina M.'
'Zaitsev, Kirill V.'
'Karlov, Sergey S.'
'Egorov, Mikhail P.'
'Churakov, Andrei V.'
_publ_section_title
;
 Crystal structure of a mixed-valence μ-oxide Sn₁₂ cluster
;
_journal_coeditor_code           RZ5135
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m378
_journal_page_last               m379
_journal_paper_doi               10.1107/S1600536814023460
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Mo2 Sn12 (C33 H27 N O2)4 O10 (C O)10], 7C7 H8'
_chemical_formula_moiety         'C142 H108 Mo2 N4 O28 Sn12, 7(C7 H8)'
_chemical_formula_sum            'C191 H164 Mo2 N4 O28 Sn12'
_chemical_formula_weight         4579.42
_chemical_name_systematic
;Decacarbonyltetra-μ₄-oxido-hexa-μ₃-oxido-tetrakis[μ-2,2'-(pyridine-2,6-diyl)bis(1,1-diphenylethanolato)]
decatin(II)ditin(IV)dimolybdenum(O)(2 Mo---Sn) toluene
heptasolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.833(2)
_cell_angle_beta                 95.014(2)
_cell_angle_gamma                110.605(2)
_cell_formula_units_Z            1
_cell_length_a                   15.8218(17)
_cell_length_b                   15.9933(17)
_cell_length_c                   18.806(2)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.484
_cell_measurement_theta_min      2.372
_cell_volume                     4403.4(8)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32165
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2246
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         15393
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0327P)²+7.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                12647
_reflns_number_total             15393
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz5135sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4403.5(8)
_cod_database_code               2240143
_cod_database_fobs_code          2240143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Sn Sn1 0.685246(19) 0.791596(19) 0.170459(15) 0.01787(7) Uani d . 1 1
Sn Sn2 0.966134(19) 0.911141(18) -0.060628(15) 0.01612(7) Uani d . 1 1
Sn Sn3 0.810971(19) 0.952093(19) 0.039582(15) 0.01870(7) Uani d . 1 1
Sn Sn4 0.89930(2) 1.117309(19) -0.097902(16) 0.01963(7) Uani d . 1 1
Sn Sn5 0.92982(2) 0.92791(2) 0.192584(15) 0.02104(8) Uani d . 1 1
Sn Sn6 0.85140(2) 0.757667(19) 0.060876(16) 0.02163(8) Uani d . 1 1
Mo Mo1 0.53944(3) 0.70788(3) 0.06271(2) 0.02364(10) Uani d . 1 1
C C1 0.4366(3) 0.6569(3) -0.0160(3) 0.0361(12) Uani d . 1 1
O O1 0.3815(3) 0.6304(3) -0.0648(2) 0.0605(12) Uani d . 1 1
C C2 0.5399(3) 0.8310(3) 0.0395(2) 0.0317(11) Uani d . 1 1
O O2 0.5359(3) 0.8959(3) 0.0220(2) 0.0490(10) Uani d . 1 1
C C3 0.6197(3) 0.7062(3) -0.0167(3) 0.0362(12) Uani d . 1 1
O O3 0.6577(3) 0.7023(3) -0.0649(2) 0.0582(12) Uani d . 1 1
C C4 0.4556(3) 0.7000(3) 0.1403(3) 0.0328(11) Uani d . 1 1
O O4 0.4091(2) 0.6921(3) 0.1841(2) 0.0467(10) Uani d . 1 1
C C5 0.5335(4) 0.5822(4) 0.0802(3) 0.0416(13) Uani d . 1 1
O O5 0.5262(3) 0.5108(3) 0.0895(2) 0.0677(14) Uani d . 1 1
O O6 0.80248(19) 0.85657(18) 0.11909(15) 0.0203(6) Uani d . 1 1
O O7 0.85443(18) 0.85519(18) -0.01250(15) 0.0187(6) Uani d . 1 1
O O8 1.06470(19) 0.97324(18) 0.03098(14) 0.0181(6) Uani d . 1 1
O O9 1.06823(18) 0.98435(18) -0.11153(14) 0.0176(6) Uani d . 1 1
O O10 1.03136(19) 1.15737(18) -0.12387(15) 0.0201(6) Uani d . 1 1
N N1 0.6241(2) 0.7467(2) 0.28026(19) 0.0222(8) Uani d . 1 1
N N2 0.9094(2) 0.8320(2) -0.17287(18) 0.0201(8) Uani d . 1 1
O O11 0.78447(19) 0.75398(18) 0.21973(16) 0.0228(7) Uani d . 1 1
O O12 0.7178(2) 0.91510(19) 0.22391(17) 0.0280(7) Uani d . 1 1
O O21 0.98747(19) 0.79539(18) -0.04078(15) 0.0199(6) Uani d . 1 1
O O22 0.87601(19) 1.01447(19) -0.18414(15) 0.0229(7) Uani d . 1 1
C C11 0.7763(3) 0.6773(3) 0.2552(2) 0.0225(10) Uani d . 1 1
C C12 0.6752(3) 0.6218(3) 0.2598(2) 0.0250(10) Uani d . 1 1
H H12A 0.6411 0.6052 0.2108 0.030 Uiso calc R 1 1
H H12B 0.6707 0.5655 0.2802 0.030 Uiso calc R 1 1
C C13 0.6331(3) 0.6737(3) 0.3059(2) 0.0265(10) Uani d . 1 1
C C14 0.6092(3) 0.6517(3) 0.3728(3) 0.0351(12) Uani d . 1 1
H H14 0.6159 0.6002 0.3905 0.042 Uiso calc R 1 1
C C15 0.5754(4) 0.7059(3) 0.4133(3) 0.0410(13) Uani d . 1 1
H H15 0.5585 0.6917 0.4593 0.049 Uiso calc R 1 1
C C16 0.5662(3) 0.7810(3) 0.3871(3) 0.0362(12) Uani d . 1 1
H H16 0.5430 0.8186 0.4146 0.043 Uiso calc R 1 1
C C17 0.5915(3) 0.8002(3) 0.3198(2) 0.0251(10) Uani d . 1 1
C C18 0.5819(3) 0.8784(3) 0.2862(3) 0.0263(10) Uani d . 1 1
H H18A 0.5509 0.9075 0.3180 0.032 Uiso calc R 1 1
H H18B 0.5415 0.8549 0.2401 0.032 Uiso calc R 1 1
C C19 0.6710(3) 0.9520(3) 0.2710(2) 0.0254(10) Uani d . 1 1
C C21 1.0135(3) 0.7384(3) -0.0902(2) 0.0215(9) Uani d . 1 1
C C22 1.0447(3) 0.7887(3) -0.1557(2) 0.0212(9) Uani d . 1 1
H H22A 1.0872 0.8509 -0.1390 0.025 Uiso calc R 1 1
H H22B 1.0769 0.7575 -0.1844 0.025 Uiso calc R 1 1
C C23 0.9628(3) 0.7907(3) -0.2014(2) 0.0221(10) Uani d . 1 1
C C24 0.9369(3) 0.7394(3) -0.2680(2) 0.0309(11) Uani d . 1 1
H H24 0.9778 0.7160 -0.2889 0.037 Uiso calc R 1 1
C C25 0.8516(4) 0.7222(3) -0.3041(3) 0.0405(13) Uani d . 1 1
H H25 0.8322 0.6858 -0.3494 0.049 Uiso calc R 1 1
C C26 0.7956(4) 0.7591(3) -0.2727(3) 0.0341(12) Uani d . 1 1
H H26 0.7352 0.7448 -0.2951 0.041 Uiso calc R 1 1
C C27 0.8256(3) 0.8170(3) -0.2087(2) 0.0237(10) Uani d . 1 1
C C28 0.7678(3) 0.8649(3) -0.1809(2) 0.0250(10) Uani d . 1 1
H H28A 0.7801 0.8762 -0.1278 0.030 Uiso calc R 1 1
H H28B 0.7029 0.8264 -0.1941 0.030 Uiso calc R 1 1
C C29 0.7865(3) 0.9567(3) -0.2120(2) 0.0232(10) Uani d . 1 1
C C31 0.8220(3) 0.6238(3) 0.2112(2) 0.0241(10) Uani d . 1 1
C C32 0.7752(3) 0.5447(3) 0.1656(2) 0.0295(11) Uani d . 1 1
H H32 0.7111 0.5169 0.1644 0.035 Uiso calc R 1 1
C C33 0.8215(4) 0.5056(3) 0.1215(3) 0.0349(12) Uani d . 1 1
H H33 0.7889 0.4511 0.0909 0.042 Uiso calc R 1 1
C C34 0.9131(3) 0.5455(3) 0.1222(3) 0.0321(11) Uani d . 1 1
H H34 0.9442 0.5194 0.0916 0.039 Uiso calc R 1 1
C C35 0.9610(3) 0.6241(3) 0.1675(3) 0.0316(11) Uani d . 1 1
H H35 1.0251 0.6513 0.1685 0.038 Uiso calc R 1 1
C C36 0.9158(3) 0.6626(3) 0.2110(2) 0.0265(10) Uani d . 1 1
H H36 0.9493 0.7168 0.2416 0.032 Uiso calc R 1 1
C C41 0.8248(3) 0.7055(3) 0.3317(2) 0.0264(10) Uani d . 1 1
C C42 0.8368(4) 0.6409(4) 0.3725(3) 0.0388(13) Uani d . 1 1
H H42 0.8185 0.5800 0.3516 0.047 Uiso calc R 1 1
C C43 0.8758(4) 0.6661(4) 0.4443(3) 0.0536(16) Uani d . 1 1
H H43 0.8831 0.6219 0.4724 0.064 Uiso calc R 1 1
C C44 0.9034(4) 0.7534(5) 0.4743(3) 0.0563(17) Uani d . 1 1
H H44 0.9293 0.7696 0.5232 0.068 Uiso calc R 1 1
C C45 0.8940(4) 0.8174(4) 0.4345(3) 0.0454(14) Uani d . 1 1
H H45 0.9149 0.8784 0.4556 0.054 Uiso calc R 1 1
C C46 0.8541(3) 0.7944(3) 0.3634(3) 0.0330(12) Uani d . 1 1
H H46 0.8468 0.8394 0.3364 0.040 Uiso calc R 1 1
C C51 0.6417(3) 1.0224(3) 0.2355(2) 0.0256(10) Uani d . 1 1
C C52 0.5979(3) 1.0710(3) 0.2717(3) 0.0334(12) Uani d . 1 1
H H52 0.5888 1.0632 0.3204 0.040 Uiso calc R 1 1
C C53 0.5672(4) 1.1308(3) 0.2379(3) 0.0425(14) Uani d . 1 1
H H53 0.5364 1.1628 0.2633 0.051 Uiso calc R 1 1
C C54 0.5811(4) 1.1440(4) 0.1688(3) 0.0441(14) Uani d . 1 1
H H54 0.5611 1.1859 0.1463 0.053 Uiso calc R 1 1
C C55 0.6239(4) 1.0965(4) 0.1315(3) 0.0425(14) Uani d . 1 1
H H55 0.6323 1.1048 0.0829 0.051 Uiso calc R 1 1
C C56 0.6551(3) 1.0360(3) 0.1649(3) 0.0353(12) Uani d . 1 1
H H56 0.6856 1.0041 0.1390 0.042 Uiso calc R 1 1
C C61 0.7361(3) 0.9971(3) 0.3403(3) 0.0275(11) Uani d . 1 1
C C62 0.8294(3) 1.0312(3) 0.3361(3) 0.0423(14) Uani d . 1 1
H H62 0.8510 1.0251 0.2911 0.051 Uiso calc R 1 1
C C63 0.8908(4) 1.0735(4) 0.3961(3) 0.0516(16) Uani d . 1 1
H H63 0.9541 1.0957 0.3921 0.062 Uiso calc R 1 1
C C64 0.8614(4) 1.0843(4) 0.4621(3) 0.0487(15) Uani d . 1 1
H H64 0.9037 1.1133 0.5037 0.058 Uiso calc R 1 1
C C65 0.7697(4) 1.0521(4) 0.4663(3) 0.0448(14) Uani d . 1 1
H H65 0.7483 1.0595 0.5111 0.054 Uiso calc R 1 1
C C66 0.7083(3) 1.0092(3) 0.4066(3) 0.0350(12) Uani d . 1 1
H H66 0.6451 0.9875 0.4111 0.042 Uiso calc R 1 1
C C71 1.0894(3) 0.7166(3) -0.0489(2) 0.0236(10) Uani d . 1 1
C C72 1.1810(3) 0.7605(3) -0.0534(3) 0.0314(11) Uani d . 1 1
H H72 1.1988 0.8036 -0.0863 0.038 Uiso calc R 1 1
C C73 1.2470(3) 0.7426(4) -0.0110(3) 0.0420(13) Uani d . 1 1
H H73 1.3096 0.7737 -0.0144 0.050 Uiso calc R 1 1
C C74 1.2218(4) 0.6795(4) 0.0364(3) 0.0386(13) Uani d . 1 1
H H74 1.2670 0.6666 0.0652 0.046 Uiso calc R 1 1
C C75 1.1315(3) 0.6355(3) 0.0416(3) 0.0345(12) Uani d . 1 1
H H75 1.1141 0.5922 0.0744 0.041 Uiso calc R 1 1
C C76 1.0654(3) 0.6536(3) -0.0005(2) 0.0296(11) Uani d . 1 1
H H76 1.0029 0.6227 0.0036 0.036 Uiso calc R 1 1
C C81 0.9330(3) 0.6513(3) -0.1195(2) 0.0213(9) Uani d . 1 1
C C82 0.8440(3) 0.6405(3) -0.1121(2) 0.0269(10) Uani d . 1 1
H H82 0.8309 0.6863 -0.0849 0.032 Uiso calc R 1 1
C C83 0.7733(3) 0.5633(3) -0.1441(3) 0.0346(12) Uani d . 1 1
H H83 0.7123 0.5564 -0.1383 0.042 Uiso calc R 1 1
C C84 0.7909(4) 0.4966(3) -0.1842(3) 0.0398(13) Uani d . 1 1
H H84 0.7424 0.4435 -0.2056 0.048 Uiso calc R 1 1
C C85 0.8793(3) 0.5079(3) -0.1928(3) 0.0334(12) Uani d . 1 1
H H85 0.8917 0.4627 -0.2214 0.040 Uiso calc R 1 1
C C86 0.9505(3) 0.5837(3) -0.1606(2) 0.0273(10) Uani d . 1 1
H H86 1.0115 0.5900 -0.1663 0.033 Uiso calc R 1 1
C C91 0.7179(3) 0.9999(3) -0.1916(2) 0.0238(10) Uani d . 1 1
C C92 0.7089(3) 1.0682(3) -0.2292(3) 0.0344(12) Uani d . 1 1
H H92 0.7404 1.0825 -0.2699 0.041 Uiso calc R 1 1
C C93 0.6554(4) 1.1154(4) -0.2085(3) 0.0409(13) Uani d . 1 1
H H93 0.6500 1.1617 -0.2350 0.049 Uiso calc R 1 1
C C94 0.6096(3) 1.0957(4) -0.1494(3) 0.0391(13) Uani d . 1 1
H H94 0.5734 1.1288 -0.1347 0.047 Uiso calc R 1 1
C C95 0.6164(3) 1.0282(3) -0.1121(3) 0.0359(12) Uani d . 1 1
H H95 0.5850 1.0145 -0.0713 0.043 Uiso calc R 1 1
C C96 0.6694(3) 0.9795(3) -0.1336(2) 0.0284(11) Uani d . 1 1
H H96 0.6722 0.9315 -0.1081 0.034 Uiso calc R 1 1
C C101 0.7761(3) 0.9359(3) -0.2946(2) 0.0252(10) Uani d . 1 1
C C102 0.6914(3) 0.8866(3) -0.3321(3) 0.0345(12) Uani d . 1 1
H H102 0.6390 0.8720 -0.3075 0.041 Uiso calc R 1 1
C C103 0.6819(4) 0.8583(4) -0.4049(3) 0.0422(13) Uani d . 1 1
H H103 0.6234 0.8241 -0.4299 0.051 Uiso calc R 1 1
C C104 0.7567(4) 0.8795(4) -0.4409(3) 0.0483(15) Uani d . 1 1
H H104 0.7503 0.8589 -0.4907 0.058 Uiso calc R 1 1
C C105 0.8416(4) 0.9311(4) -0.4048(3) 0.0456(14) Uani d . 1 1
H H105 0.8934 0.9473 -0.4300 0.055 Uiso calc R 1 1
C C106 0.8510(3) 0.9592(3) -0.3317(3) 0.0325(11) Uani d . 1 1
H H106 0.9094 0.9947 -0.3070 0.039 Uiso calc R 1 1
C C111 0.0557(5) 0.5705(5) 0.6447(4) 0.0699(19) Uiso d . 1 1
C C112 0.0782(5) 0.6529(5) 0.6126(4) 0.071(2) Uiso d . 1 1
H H112 0.0447 0.6568 0.5694 0.085 Uiso calc R 1 1
C C113 0.1486(5) 0.7240(5) 0.6465(4) 0.0655(18) Uiso d . 1 1
H H113 0.1663 0.7781 0.6248 0.079 Uiso calc R 1 1
C C114 0.1964(5) 0.7230(5) 0.7109(4) 0.077(2) Uiso d . 1 1
H H114 0.2440 0.7759 0.7338 0.092 Uiso calc R 1 1
C C115 0.1749(5) 0.6470(5) 0.7404(4) 0.075(2) Uiso d . 1 1
H H115 0.2078 0.6452 0.7847 0.090 Uiso calc R 1 1
C C116 0.1042(4) 0.5694(4) 0.7067(3) 0.0581(17) Uiso d . 1 1
H H116 0.0903 0.5151 0.7280 0.070 Uiso calc R 1 1
C C117 -0.0207(7) 0.4918(7) 0.6110(5) 0.124(4) Uiso d . 1 1
H H11C -0.0617 0.4679 0.6467 0.186 Uiso calc R 1 1
H H11B 0.0017 0.4456 0.5920 0.186 Uiso calc R 1 1
H H11A -0.0538 0.5086 0.5716 0.186 Uiso calc R 1 1
C C121 0.1876(6) 0.7334(7) 0.3756(5) 0.1144(13) Uiso d D 1 1
C C122 0.1926(6) 0.7164(6) 0.4470(5) 0.1144(13) Uiso d D 1 1
H H122 0.1552 0.7329 0.4780 0.137 Uiso calc R 1 1
C C123 0.2512(6) 0.6758(6) 0.4737(5) 0.1144(13) Uiso d D 1 1
H H123 0.2535 0.6653 0.5226 0.137 Uiso calc R 1 1
C C124 0.3073(7) 0.6499(6) 0.4294(5) 0.1144(13) Uiso d D 1 1
H H124 0.3483 0.6227 0.4467 0.137 Uiso calc R 1 1
C C125 0.2983(7) 0.6672(6) 0.3586(5) 0.1144(13) Uiso d D 1 1
H H125 0.3354 0.6509 0.3274 0.137 Uiso calc R 1 1
C C126 0.2399(6) 0.7061(6) 0.3296(5) 0.1144(13) Uiso d D 1 1
H H126 0.2356 0.7140 0.2801 0.137 Uiso calc R 1 1
C C127 0.1240(6) 0.7751(6) 0.3491(5) 0.1144(13) Uiso d D 1 1
H H12C 0.1172 0.7685 0.2964 0.172 Uiso calc R 1 1
H H12D 0.1476 0.8392 0.3678 0.172 Uiso calc R 1 1
H H12E 0.0647 0.7456 0.3654 0.172 Uiso calc R 1 1
C C131 0.4604(7) 0.4059(7) 0.3531(5) 0.1180(13) Uiso d D 1 1
C C132 0.4439(7) 0.4062(7) 0.2790(5) 0.1180(13) Uiso d D 1 1
H H132 0.3966 0.4237 0.2586 0.142 Uiso calc R 1 1
C C133 0.4999(6) 0.3798(7) 0.2365(5) 0.1180(13) Uiso d D 1 1
H H133 0.4852 0.3717 0.1858 0.142 Uiso calc R 1 1
C C134 0.5760(6) 0.3647(7) 0.2649(5) 0.1180(13) Uiso d D 1 1
H H134 0.6151 0.3504 0.2345 0.142 Uiso calc R 1 1
C C135 0.5938(7) 0.3710(7) 0.3392(5) 0.1180(13) Uiso d D 1 1
H H135 0.6462 0.3616 0.3599 0.142 Uiso calc R 1 1
C C136 0.5357(6) 0.3908(7) 0.3837(5) 0.1180(13) Uiso d D 1 1
H H136 0.5477 0.3939 0.4345 0.142 Uiso calc R 1 1
C C137 0.4025(7) 0.4285(7) 0.4018(5) 0.1180(13) Uiso d . 1 1
H H13A 0.4404 0.4667 0.4448 0.177 Uiso calc R 1 1
H H13B 0.3597 0.3732 0.4159 0.177 Uiso calc R 1 1
H H13C 0.3685 0.4609 0.3775 0.177 Uiso calc R 1 1
C C141 0.5280(4) 0.0816(4) 0.4727(3) 0.0522(15) Uiso d . 1 1
H H141 0.5474 0.1377 0.4539 0.063 Uiso calc PR 0.50 1
C C142 0.5665(4) 0.0736(4) 0.5390(3) 0.0549(16) Uiso d . 1 1
H H142 0.6124 0.1247 0.5662 0.066 Uiso calc R 1 1
C C143 0.5395(4) -0.0071(4) 0.5663(3) 0.0556(16) Uiso d . 1 1
H H143 0.5671 -0.0120 0.6119 0.067 Uiso calc R 1 1
C C147 0.4373(9) -0.1710(9) 0.5552(7) 0.064(4) Uiso d P 0.50 1
H H14A 0.4419 -0.2176 0.5201 0.096 Uiso calc PR 0.50 1
H H14B 0.3735 -0.1854 0.5630 0.096 Uiso calc PR 0.50 1
H H14C 0.4737 -0.1684 0.6008 0.096 Uiso calc PR 0.50 1
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'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O12 Sn1 O11 . . 99.97(12)
O12 Sn1 O6 . . 83.14(11)
O11 Sn1 O6 . . 75.96(11)
O12 Sn1 N1 . . 82.07(12)
O11 Sn1 N1 . . 78.62(12)
O6 Sn1 N1 . . 147.76(11)
O12 Sn1 Mo1 . . 125.85(9)
O11 Sn1 Mo1 . . 134.16(8)
O6 Sn1 Mo1 . . 107.49(8)
N1 Sn1 Mo1 . . 104.41(8)
O9 Sn2 O7 . . 169.60(11)
O9 Sn2 O21 . . 108.06(11)
O7 Sn2 O21 . . 82.30(11)
O9 Sn2 O8 . 2_775 90.44(11)
O7 Sn2 O8 . 2_775 80.06(11)
O21 Sn2 O8 . 2_775 153.54(11)
O9 Sn2 O8 . . 81.62(11)
O7 Sn2 O8 . . 100.48(11)
O21 Sn2 O8 . . 85.22(11)
O8 Sn2 O8 2_775 . 78.81(11)
O9 Sn2 N2 . . 83.69(11)
O7 Sn2 N2 . . 97.19(12)
O21 Sn2 N2 . . 82.47(11)
O8 Sn2 N2 2_775 . 119.15(11)
O8 Sn2 N2 . . 156.87(11)
O9 Sn2 Sn2 . 2_775 84.85(8)
O7 Sn2 Sn2 . 2_775 90.39(8)
O21 Sn2 Sn2 . 2_775 121.55(8)
O8 Sn2 Sn2 2_775 2_775 39.57(7)
O8 Sn2 Sn2 . 2_775 39.25(7)
N2 Sn2 Sn2 . 2_775 155.68(8)
O7 Sn3 O9 . 2_775 95.76(11)
O7 Sn3 O6 . . 76.64(10)
O9 Sn3 O6 2_775 . 76.33(10)
O7 Sn3 O8 . 2_775 70.30(10)
O9 Sn3 O8 2_775 2_775 71.76(10)
O6 Sn3 O8 . 2_775 130.61(10)
O10 Sn4 O22 . . 82.66(11)
O10 Sn4 O8 . 2_775 86.82(11)
O22 Sn4 O8 . 2_775 85.41(11)
O10 Sn5 O9 2_775 2_775 91.93(11)
O10 Sn5 O6 2_775 . 78.14(11)
O9 Sn5 O6 2_775 . 75.37(10)
O10 Sn6 O7 2_775 . 93.17(11)
O10 Sn6 O6 2_775 . 77.92(11)
O7 Sn6 O6 . . 74.91(10)
C1 Mo1 C5 . . 90.9(2)
C1 Mo1 C4 . . 93.3(2)
C5 Mo1 C4 . . 87.0(2)
C1 Mo1 C3 . . 84.9(2)
C5 Mo1 C3 . . 89.5(2)
C4 Mo1 C3 . . 176.0(2)
C1 Mo1 C2 . . 85.6(2)
C5 Mo1 C2 . . 176.5(2)
C4 Mo1 C2 . . 93.7(2)
C3 Mo1 C2 . . 89.7(2)
C1 Mo1 Sn1 . . 175.92(15)
C5 Mo1 Sn1 . . 93.13(14)
C4 Mo1 Sn1 . . 87.44(14)
C3 Mo1 Sn1 . . 94.62(13)
C2 Mo1 Sn1 . . 90.32(13)
O1 C1 Mo1 . . 175.1(5)
O2 C2 Mo1 . . 174.7(4)
O3 C3 Mo1 . . 174.1(4)
O4 C4 Mo1 . . 177.1(5)
O5 C5 Mo1 . . 177.1(5)
Sn1 O6 Sn3 . . 125.55(13)
Sn1 O6 Sn5 . . 115.29(12)
Sn3 O6 Sn5 . . 101.54(11)
Sn1 O6 Sn6 . . 112.17(12)
Sn3 O6 Sn6 . . 101.22(11)
Sn5 O6 Sn6 . . 96.48(11)
Sn2 O7 Sn3 . . 112.51(12)
Sn2 O7 Sn6 . . 120.20(13)
Sn3 O7 Sn6 . . 107.23(12)
Sn2 O8 Sn2 2_775 . 101.19(11)
Sn2 O8 Sn4 2_775 2_775 130.09(13)
Sn2 O8 Sn4 . 2_775 116.31(12)
Sn2 O8 Sn3 2_775 2_775 96.23(10)
Sn2 O8 Sn3 . 2_775 94.86(10)
Sn4 O8 Sn3 2_775 2_775 111.20(11)
Sn2 O9 Sn3 . 2_775 111.21(12)
Sn2 O9 Sn5 . 2_775 130.83(14)
Sn3 O9 Sn5 2_775 2_775 106.75(11)
Sn6 O10 Sn4 2_775 . 127.47(14)
Sn6 O10 Sn5 2_775 2_775 106.46(12)
Sn4 O10 Sn5 . 2_775 120.31(13)
C13 N1 C17 . . 120.3(4)
C13 N1 Sn1 . . 119.1(3)
C17 N1 Sn1 . . 120.1(3)
C23 N2 C27 . . 118.9(4)
C23 N2 Sn2 . . 114.9(3)
C27 N2 Sn2 . . 125.9(3)
C11 O11 Sn1 . . 129.7(2)
C19 O12 Sn1 . . 132.0(3)
C21 O21 Sn2 . . 126.6(2)
C29 O22 Sn4 . . 120.8(2)
O11 C11 C41 . . 110.5(3)
O11 C11 C31 . . 105.7(3)
C41 C11 C31 . . 110.1(4)
O11 C11 C12 . . 110.8(3)
C41 C11 C12 . . 107.5(4)
C31 C11 C12 . . 112.3(3)
C13 C12 C11 . . 111.4(4)
C13 C12 H12A . . 109.4
C11 C12 H12A . . 109.4
C13 C12 H12B . . 109.4
C11 C12 H12B . . 109.4
H12A C12 H12B . . 108.0
N1 C13 C14 . . 121.1(4)
N1 C13 C12 . . 116.2(4)
C14 C13 C12 . . 122.6(4)
C15 C14 C13 . . 118.8(5)
C15 C14 H14 . . 120.6
C13 C14 H14 . . 120.6
C14 C15 C16 . . 120.1(5)
C14 C15 H15 . . 120.0
C16 C15 H15 . . 120.0
C15 C16 C17 . . 118.8(5)
C15 C16 H16 . . 120.6
C17 C16 H16 . . 120.6
N1 C17 C16 . . 120.8(4)
N1 C17 C18 . . 116.4(4)
C16 C17 C18 . . 122.7(4)
C17 C18 C19 . . 116.8(4)
C17 C18 H18A . . 108.1
C19 C18 H18A . . 108.1
C17 C18 H18B . . 108.1
C19 C18 H18B . . 108.1
H18A C18 H18B . . 107.3
O12 C19 C61 . . 108.0(4)
O12 C19 C51 . . 110.1(4)
C61 C19 C51 . . 109.7(4)
O12 C19 C18 . . 111.0(3)
C61 C19 C18 . . 112.0(4)
C51 C19 C18 . . 106.0(4)
O21 C21 C71 . . 106.6(3)
O21 C21 C81 . . 111.7(3)
C71 C21 C81 . . 110.4(3)
O21 C21 C22 . . 108.7(3)
C71 C21 C22 . . 112.7(4)
C81 C21 C22 . . 106.8(3)
C23 C22 C21 . . 109.1(3)
C23 C22 H22A . . 109.9
C21 C22 H22A . . 109.9
C23 C22 H22B . . 109.9
C21 C22 H22B . . 109.9
H22A C22 H22B . . 108.3
N2 C23 C24 . . 121.5(4)
N2 C23 C22 . . 119.7(4)
C24 C23 C22 . . 118.2(4)
C25 C24 C23 . . 119.9(4)
C25 C24 H24 . . 120.1
C23 C24 H24 . . 120.1
C26 C25 C24 . . 118.1(5)
C26 C25 H25 . . 120.9
C24 C25 H25 . . 120.9
C25 C26 C27 . . 121.2(5)
C25 C26 H26 . . 119.4
C27 C26 H26 . . 119.4
N2 C27 C26 . . 119.9(4)
N2 C27 C28 . . 120.1(4)
C26 C27 C28 . . 119.9(4)
C27 C28 C29 . . 111.5(4)
C27 C28 H28A . . 109.3
C29 C28 H28A . . 109.3
C27 C28 H28B . . 109.3
C29 C28 H28B . . 109.3
H28A C28 H28B . . 108.0
O22 C29 C91 . . 110.1(3)
O22 C29 C101 . . 111.5(4)
C91 C29 C101 . . 109.1(3)
O22 C29 C28 . . 107.8(3)
C91 C29 C28 . . 111.4(4)
C101 C29 C28 . . 106.8(3)
C32 C31 C36 . . 117.8(4)
C32 C31 C11 . . 124.4(4)
C36 C31 C11 . . 117.4(4)
C31 C32 C33 . . 120.6(4)
C31 C32 H32 . . 119.7
C33 C32 H32 . . 119.7
C34 C33 C32 . . 120.1(5)
C34 C33 H33 . . 120.0
C32 C33 H33 . . 120.0
C33 C34 C35 . . 120.1(5)
C33 C34 H34 . . 119.9
C35 C34 H34 . . 119.9
C36 C35 C34 . . 119.9(5)
C36 C35 H35 . . 120.0
C34 C35 H35 . . 120.0
C35 C36 C31 . . 121.4(4)
C35 C36 H36 . . 119.3
C31 C36 H36 . . 119.3
C46 C41 C42 . . 118.6(4)
C46 C41 C11 . . 121.5(4)
C42 C41 C11 . . 119.8(4)
C41 C42 C43 . . 119.6(5)
C41 C42 H42 . . 120.2
C43 C42 H42 . . 120.2
C44 C43 C42 . . 120.6(6)
C44 C43 H43 . . 119.7
C42 C43 H43 . . 119.7
C45 C44 C43 . . 120.4(5)
C45 C44 H44 . . 119.8
C43 C44 H44 . . 119.8
C44 C45 C46 . . 120.5(5)
C44 C45 H45 . . 119.8
C46 C45 H45 . . 119.8
C45 C46 C41 . . 120.3(5)
C45 C46 H46 . . 119.8
C41 C46 H46 . . 119.8
C56 C51 C52 . . 118.2(4)
C56 C51 C19 . . 120.5(4)
C52 C51 C19 . . 121.3(4)
C51 C52 C53 . . 120.9(5)
C51 C52 H52 . . 119.6
C53 C52 H52 . . 119.6
C54 C53 C52 . . 120.4(5)
C54 C53 H53 . . 119.8
C52 C53 H53 . . 119.8
C53 C54 C55 . . 119.9(5)
C53 C54 H54 . . 120.1
C55 C54 H54 . . 120.1
C54 C55 C56 . . 120.3(5)
C54 C55 H55 . . 119.8
C56 C55 H55 . . 119.8
C51 C56 C55 . . 120.3(5)
C51 C56 H56 . . 119.9
C55 C56 H56 . . 119.9
C66 C61 C62 . . 117.2(5)
C66 C61 C19 . . 124.3(4)
C62 C61 C19 . . 118.5(4)
C63 C62 C61 . . 121.1(5)
C63 C62 H62 . . 119.5
C61 C62 H62 . . 119.5
C62 C63 C64 . . 120.8(5)
C62 C63 H63 . . 119.6
C64 C63 H63 . . 119.6
C65 C64 C63 . . 118.3(5)
C65 C64 H64 . . 120.8
C63 C64 H64 . . 120.8
C64 C65 C66 . . 121.1(5)
C64 C65 H65 . . 119.5
C66 C65 H65 . . 119.5
C65 C66 C61 . . 121.6(5)
C65 C66 H66 . . 119.2
C61 C66 H66 . . 119.2
C72 C71 C76 . . 118.1(4)
C72 C71 C21 . . 123.5(4)
C76 C71 C21 . . 118.2(4)
C73 C72 C71 . . 121.1(5)
C73 C72 H72 . . 119.5
C71 C72 H72 . . 119.5
C74 C73 C72 . . 119.9(5)
C74 C73 H73 . . 120.0
C72 C73 H73 . . 120.0
C75 C74 C73 . . 119.8(5)
C75 C74 H74 . . 120.1
C73 C74 H74 . . 120.1
C74 C75 C76 . . 120.4(5)
C74 C75 H75 . . 119.8
C76 C75 H75 . . 119.8
C75 C76 C71 . . 120.7(5)
C75 C76 H76 . . 119.7
C71 C76 H76 . . 119.7
C82 C81 C86 . . 118.8(4)
C82 C81 C21 . . 122.8(4)
C86 C81 C21 . . 118.2(4)
C81 C82 C83 . . 120.5(4)
C81 C82 H82 . . 119.8
C83 C82 H82 . . 119.8
C84 C83 C82 . . 120.6(5)
C84 C83 H83 . . 119.7
C82 C83 H83 . . 119.7
C85 C84 C83 . . 119.1(5)
C85 C84 H84 . . 120.4
C83 C84 H84 . . 120.4
C84 C85 C86 . . 121.0(5)
C84 C85 H85 . . 119.5
C86 C85 H85 . . 119.5
C85 C86 C81 . . 119.9(4)
C85 C86 H86 . . 120.0
C81 C86 H86 . . 120.0
C96 C91 C92 . . 117.7(4)
C96 C91 C29 . . 123.2(4)
C92 C91 C29 . . 118.9(4)
C93 C92 C91 . . 121.3(5)
C93 C92 H92 . . 119.3
C91 C92 H92 . . 119.3
C94 C93 C92 . . 120.1(5)
C94 C93 H93 . . 120.0
C92 C93 H93 . . 120.0
C95 C94 C93 . . 119.8(5)
C95 C94 H94 . . 120.1
C93 C94 H94 . . 120.1
C94 C95 C96 . . 120.2(5)
C94 C95 H95 . . 119.9
C96 C95 H95 . . 119.9
C91 C96 C95 . . 120.9(4)
C91 C96 H96 . . 119.6
C95 C96 H96 . . 119.6
C106 C101 C102 . . 118.8(4)
C106 C101 C29 . . 121.2(4)
C102 C101 C29 . . 119.8(4)
C101 C102 C103 . . 120.8(5)
C101 C102 H102 . . 119.6
C103 C102 H102 . . 119.6
C104 C103 C102 . . 120.1(5)
C104 C103 H103 . . 119.9
C102 C103 H103 . . 119.9
C103 C104 C105 . . 119.9(5)
C103 C104 H104 . . 120.1
C105 C104 H104 . . 120.1
C104 C105 C106 . . 119.9(5)
C104 C105 H105 . . 120.0
C106 C105 H105 . . 120.0
C101 C106 C105 . . 120.5(5)
C101 C106 H106 . . 119.8
C105 C106 H106 . . 119.8
C116 C111 C112 . . 118.9(7)
C116 C111 C117 . . 121.6(7)
C112 C111 C117 . . 119.4(7)
C113 C112 C111 . . 117.0(7)
C113 C112 H112 . . 121.5
C111 C112 H112 . . 121.5
C112 C113 C114 . . 123.7(7)
C112 C113 H113 . . 118.1
C114 C113 H113 . . 118.1
C115 C114 C113 . . 118.9(8)
C115 C114 H114 . . 120.6
C113 C114 H114 . . 120.6
C114 C115 C116 . . 120.4(8)
C114 C115 H115 . . 119.8
C116 C115 H115 . . 119.8
C111 C116 C115 . . 121.0(7)
C111 C116 H116 . . 119.5
C115 C116 H116 . . 119.5
C111 C117 H11C . . 109.5
C111 C117 H11B . . 109.5
H11C C117 H11B . . 109.5
C111 C117 H11A . . 109.5
H11C C117 H11A . . 109.5
H11B C117 H11A . . 109.5
C122 C121 C126 . . 119.3(8)
C122 C121 C127 . . 119.7(8)
C126 C121 C127 . . 121.0(8)
C123 C122 C121 . . 121.2(9)
C123 C122 H122 . . 119.4
C121 C122 H122 . . 119.4
C122 C123 C124 . . 121.2(10)
C122 C123 H123 . . 119.4
C124 C123 H123 . . 119.4
C125 C124 C123 . . 115.0(10)
C125 C124 H124 . . 122.5
C123 C124 H124 . . 122.5
C126 C125 C124 . . 125.7(10)
C126 C125 H125 . . 117.1
C124 C125 H125 . . 117.1
C125 C126 C121 . . 117.5(9)
C125 C126 H126 . . 121.2
C121 C126 H126 . . 121.2
C121 C127 H12C . . 109.5
C121 C127 H12D . . 109.5
H12C C127 H12D . . 109.5
C121 C127 H12E . . 109.5
H12C C127 H12E . . 109.5
H12D C127 H12E . . 109.5
C136 C131 C132 . . 121.6(10)
C136 C131 C137 . . 117.3(9)
C132 C131 C137 . . 121.0(9)
C133 C132 C131 . . 117.0(10)
C133 C132 H132 . . 121.5
C131 C132 H132 . . 121.5
C134 C133 C132 . . 122.9(10)
C134 C133 H133 . . 118.6
C132 C133 H133 . . 118.6
C133 C134 C135 . . 118.2(10)
C133 C134 H134 . . 120.9
C135 C134 H134 . . 120.9
C134 C135 C136 . . 120.8(10)
C134 C135 H135 . . 119.6
C136 C135 H135 . . 119.6
C131 C136 C135 . . 119.1(10)
C131 C136 H136 . . 120.5
C135 C136 H136 . . 120.5
C131 C137 H13A . . 109.5
C131 C137 H13B . . 109.5
H13A C137 H13B . . 109.5
C131 C137 H13C . . 109.5
H13A C137 H13C . . 109.5
H13B C137 H13C . . 109.5
C142 C141 C143 . 2_656 119.3(6)
C142 C141 H141 . . 120.3
C143 C141 H141 2_656 . 120.3
C143 C142 C141 . . 120.8(6)
C143 C142 H142 . . 119.6
C141 C142 H142 . . 119.6
C142 C143 C141 . 2_656 119.9(6)
C142 C143 H143 . . 120.0
C141 C143 H143 2_656 . 120.0
C141 C147 H14A 2_656 . 109.5
C141 C147 H14B 2_656 . 109.5
H14A C147 H14B . . 109.5
C141 C147 H14C 2_656 . 109.5
H14A C147 H14C . . 109.5
H14B C147 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 O12 . 2.009(3)
Sn1 O11 . 2.047(3)
Sn1 O6 . 2.140(3)
Sn1 N1 . 2.414(3)
Sn1 Mo1 . 2.7879(5)
Sn2 O9 . 2.006(3)
Sn2 O7 . 2.012(3)
Sn2 O21 . 2.053(3)
Sn2 O8 2_775 2.116(3)
Sn2 O8 . 2.130(3)
Sn2 N2 . 2.298(3)
Sn2 Sn2 2_775 3.2809(6)
Sn3 O7 . 2.109(3)
Sn3 O9 2_775 2.113(3)
Sn3 O6 . 2.205(3)
Sn3 O8 2_775 2.475(3)
Sn4 O10 . 2.075(3)
Sn4 O22 . 2.119(3)
Sn4 O8 2_775 2.184(3)
Sn5 O10 2_775 2.083(3)
Sn5 O9 2_775 2.152(3)
Sn5 O6 . 2.214(3)
Sn6 O10 2_775 2.064(3)
Sn6 O7 . 2.159(3)
Sn6 O6 . 2.240(3)
Mo1 C1 . 1.986(5)
Mo1 C5 . 2.035(6)
Mo1 C4 . 2.040(5)
Mo1 C3 . 2.047(5)
Mo1 C2 . 2.050(5)
C1 O1 . 1.147(6)
C2 O2 . 1.136(6)
C3 O3 . 1.141(6)
C4 O4 . 1.137(6)
C5 O5 . 1.136(6)
O8 Sn2 2_775 2.116(3)
O8 Sn4 2_775 2.184(3)
O8 Sn3 2_775 2.475(3)
O9 Sn3 2_775 2.113(3)
O9 Sn5 2_775 2.152(3)
O10 Sn6 2_775 2.064(3)
O10 Sn5 2_775 2.083(3)
N1 C13 . 1.347(6)
N1 C17 . 1.351(6)
N2 C23 . 1.361(5)
N2 C27 . 1.364(5)
O11 C11 . 1.416(5)
O12 C19 . 1.420(5)
O21 C21 . 1.433(5)
O22 C29 . 1.415(5)
C11 C41 . 1.522(6)
C11 C31 . 1.536(6)
C11 C12 . 1.547(6)
C12 C13 . 1.501(6)
C12 H12A . 0.9900
C12 H12B . 0.9900
C13 C14 . 1.383(6)
C14 C15 . 1.380(7)
C14 H14 . 0.9500
C15 C16 . 1.384(7)
C15 H15 . 0.9500
C16 C17 . 1.386(6)
C16 H16 . 0.9500
C17 C18 . 1.496(6)
C18 C19 . 1.553(6)
C18 H18A . 0.9900
C18 H18B . 0.9900
C19 C61 . 1.537(6)
C19 C51 . 1.539(6)
C21 C71 . 1.532(6)
C21 C81 . 1.538(6)
C21 C22 . 1.549(6)
C22 C23 . 1.503(6)
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 C24 . 1.383(6)
C24 C25 . 1.381(7)
C24 H24 . 0.9500
C25 C26 . 1.371(7)
C25 H25 . 0.9500
C26 C27 . 1.392(6)
C26 H26 . 0.9500
C27 C28 . 1.486(6)
C28 C29 . 1.567(6)
C28 H28A . 0.9900
C28 H28B . 0.9900
C29 C91 . 1.536(6)
C29 C101 . 1.542(6)
C31 C32 . 1.390(6)
C31 C36 . 1.394(6)
C32 C33 . 1.399(7)
C32 H32 . 0.9500
C33 C34 . 1.361(7)
C33 H33 . 0.9500
C34 C35 . 1.384(7)
C34 H34 . 0.9500
C35 C36 . 1.373(6)
C35 H35 . 0.9500
C36 H36 . 0.9500
C41 C46 . 1.391(6)
C41 C42 . 1.392(7)
C42 C43 . 1.399(7)
C42 H42 . 0.9500
C43 C44 . 1.361(8)
C43 H43 . 0.9500
C44 C45 . 1.358(8)
C44 H44 . 0.9500
C45 C46 . 1.388(7)
C45 H45 . 0.9500
C46 H46 . 0.9500
C51 C56 . 1.385(6)
C51 C52 . 1.386(6)
C52 C53 . 1.391(7)
C52 H52 . 0.9500
C53 C54 . 1.359(8)
C53 H53 . 0.9500
C54 C55 . 1.371(8)
C54 H54 . 0.9500
C55 C56 . 1.400(7)
C55 H55 . 0.9500
C56 H56 . 0.9500
C61 C66 . 1.379(7)
C61 C62 . 1.395(7)
C62 C63 . 1.375(7)
C62 H62 . 0.9500
C63 C64 . 1.382(8)
C63 H63 . 0.9500
C64 C65 . 1.369(8)
C64 H64 . 0.9500
C65 C66 . 1.373(7)
C65 H65 . 0.9500
C66 H66 . 0.9500
C71 C72 . 1.384(6)
C71 C76 . 1.390(6)
C72 C73 . 1.383(7)
C72 H72 . 0.9500
C73 C74 . 1.378(7)
C73 H73 . 0.9500
C74 C75 . 1.370(7)
C74 H74 . 0.9500
C75 C76 . 1.383(7)
C75 H75 . 0.9500
C76 H76 . 0.9500
C81 C82 . 1.378(6)
C81 C86 . 1.397(6)
C82 C83 . 1.386(6)
C82 H82 . 0.9500
C83 C84 . 1.376(7)
C83 H83 . 0.9500
C84 C85 . 1.373(7)
C84 H84 . 0.9500
C85 C86 . 1.380(6)
C85 H85 . 0.9500
C86 H86 . 0.9500
C91 C96 . 1.385(6)
C91 C92 . 1.389(6)
C92 C93 . 1.378(7)
C92 H92 . 0.9500
C93 C94 . 1.378(7)
C93 H93 . 0.9500
C94 C95 . 1.365(7)
C94 H94 . 0.9500
C95 C96 . 1.392(7)
C95 H95 . 0.9500
C96 H96 . 0.9500
C101 C106 . 1.382(7)
C101 C102 . 1.383(6)
C102 C103 . 1.383(7)
C102 H102 . 0.9500
C103 C104 . 1.368(8)
C103 H103 . 0.9500
C104 C105 . 1.383(8)
C104 H104 . 0.9500
C105 C106 . 1.388(7)
C105 H105 . 0.9500
C106 H106 . 0.9500
C111 C116 . 1.344(9)
C111 C112 . 1.438(9)
C111 C117 . 1.453(11)
C112 C113 . 1.343(9)
C112 H112 . 0.9500
C113 C114 . 1.374(9)
C113 H113 . 0.9500
C114 C115 . 1.326(10)
C114 H114 . 0.9500
C115 C116 . 1.400(9)
C115 H115 . 0.9500
C116 H116 . 0.9500
C117 H11C . 0.9800
C117 H11B . 0.9800
C117 H11A . 0.9800
C121 C122 . 1.392(5)
C121 C126 . 1.393(5)
C121 C127 . 1.466(5)
C122 C123 . 1.391(5)
C122 H122 . 0.9500
C123 C124 . 1.407(5)
C123 H123 . 0.9500
C124 C125 . 1.388(5)
C124 H124 . 0.9500
C125 C126 . 1.383(5)
C125 H125 . 0.9500
C126 H126 . 0.9500
C127 H12C . 0.9800
C127 H12D . 0.9800
C127 H12E . 0.9800
C131 C136 . 1.384(5)
C131 C132 . 1.395(5)
C131 C137 . 1.462(12)
C132 C133 . 1.390(5)
C132 H132 . 0.9500
C133 C134 . 1.380(5)
C133 H133 . 0.9500
C134 C135 . 1.388(5)
C134 H134 . 0.9500
C135 C136 . 1.393(5)
C135 H135 . 0.9500
C136 H136 . 0.9500
C137 H13A . 0.9800
C137 H13B . 0.9800
C137 H13C . 0.9800
C141 C142 . 1.375(8)
C141 C143 2_656 1.386(8)
C141 H141 . 0.9500
C142 C143 . 1.369(8)
C142 H142 . 0.9500
C143 C141 2_656 1.386(8)
C143 H143 . 0.9500
C147 C141 2_656 1.498(13)
C147 H14A . 0.9800
C147 H14B . 0.9800
C147 H14C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C22 H22A O9 . 0.99 2.28 3.052(5) 133.8
C28 H28A O7 . 0.99 2.48 3.378(5) 150.6
C33 H33 O1 2_665 0.95 2.53 3.205(6) 128.2
