# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_MW127_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2142080'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C46 H62 Sn Ta, C6 H4 F2'
_chemical_formula_sum            'C68 H66 Al F38 O4 Sn Ta'
_chemical_formula_weight         1995.85

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Ta Ta -0.7052 6.5227 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8653(2)
_cell_length_b                   18.1156(4)
_cell_length_c                   19.7769(4)
_cell_angle_alpha                82.9010(10)
_cell_angle_beta                 76.5990(10)
_cell_angle_gamma                84.7840(10)
_cell_volume                     3749.87(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.944
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            73792
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21769
_reflns_number_gt                17307
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+5.4160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21769
_refine_ls_number_parameters     1157
_refine_ls_number_restraints     894
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_2 O 0.943(4) 0.7934(18) 0.636(2) 0.0190(5) Uani 0.140(4) 1 d D U P A 2
C1_2 C 0.9294(15) 0.8525(11) 0.6733(9) 0.026(3) Uani 0.140(4) 1 d D U P A 2
C2_2 C 0.8311(15) 0.9127(10) 0.6502(10) 0.037(4) Uani 0.140(4) 1 d D U P A 2
F1_2 F 0.858(2) 0.927(2) 0.5818(11) 0.024(5) Uani 0.140(4) 1 d D U P A 2
F2_2 F 0.833(4) 0.9775(16) 0.676(2) 0.043(7) Uani 0.140(4) 1 d D U P A 2
F3_2 F 0.7132(15) 0.8912(11) 0.6737(11) 0.042(5) Uani 0.140(4) 1 d D U P A 2
C3_2 C 0.8856(15) 0.8289(9) 0.7526(8) 0.031(3) Uani 0.140(4) 1 d D U P A 2
F4_2 F 0.981(2) 0.7995(16) 0.7821(19) 0.0353(5) Uani 0.140(4) 1 d D U P A 2
F5_2 F 0.8000(17) 0.7796(11) 0.7672(15) 0.032(4) Uani 0.140(4) 1 d D U P A 2
F6_2 F 0.840(2) 0.8893(9) 0.7849(9) 0.044(4) Uani 0.140(4) 1 d D U P A 2
C4_2 C 1.0588(16) 0.8887(9) 0.6603(8) 0.036(4) Uani 0.140(4) 1 d D U P A 2
F7_2 F 1.152(2) 0.8371(15) 0.6613(16) 0.063(8) Uani 0.140(4) 1 d D U P A 2
F8_2 F 1.0566(19) 0.9375(9) 0.7054(9) 0.047(5) Uani 0.140(4) 1 d D U P A 2
F9_2 F 1.086(2) 0.9267(11) 0.5972(8) 0.045(5) Uani 0.140(4) 1 d D U P A 2
O1_1 O 0.9375(7) 0.7956(3) 0.6425(3) 0.0190(5) Uani 0.860(4) 1 d D U P A 1
C1_1 C 0.9089(4) 0.8536(2) 0.6815(2) 0.0223(8) Uani 0.860(4) 1 d D U P A 1
C2_1 C 1.0118(4) 0.8504(2) 0.7255(2) 0.0422(11) Uani 0.860(4) 1 d D U P A 1
F1_1 F 0.9892(6) 0.7960(4) 0.7792(3) 0.0625(10) Uani 0.860(4) 1 d D U P A 1
F2_1 F 1.0142(3) 0.91534(18) 0.7514(2) 0.0624(10) Uani 0.860(4) 1 d D U P A 1
F3_1 F 1.1260(4) 0.8350(3) 0.6878(3) 0.0530(12) Uani 0.860(4) 1 d D U P A 1
C3_1 C 0.9102(4) 0.9283(2) 0.6332(2) 0.0347(10) Uani 0.860(4) 1 d D U P A 1
F4_1 F 0.8482(6) 0.9227(4) 0.5833(2) 0.0472(15) Uani 0.860(4) 1 d D U P A 1
F5_1 F 1.0287(4) 0.94532(19) 0.6039(2) 0.0530(11) Uani 0.860(4) 1 d D U P A 1
F6_1 F 0.8543(7) 0.9857(3) 0.6678(4) 0.0481(15) Uani 0.860(4) 1 d D U P A 1
C4_1 C 0.7764(4) 0.8490(2) 0.73227(19) 0.0285(8) Uani 0.860(4) 1 d D U P A 1
F7_1 F 0.6843(3) 0.86920(18) 0.69860(17) 0.0359(7) Uani 0.860(4) 1 d D U P A 1
F8_1 F 0.7619(3) 0.89366(15) 0.78333(14) 0.0436(8) Uani 0.860(4) 1 d D U P A 1
F9_1 F 0.7564(3) 0.78079(19) 0.7615(2) 0.0336(8) Uani 0.860(4) 1 d D U P A 1
Ta1 Ta 0.49214(2) 0.64873(2) 0.28345(2) 0.01569(3) Uani 1 1 d D . . . .
O1 O 0.98495(18) 0.65410(10) 0.59122(10) 0.0173(4) Uani 1 1 d . . . . .
Al1 Al 0.89460(7) 0.73770(4) 0.58912(4) 0.01192(15) Uani 1 1 d . . . . .
Sn1 Sn 0.64825(2) 0.75323(2) 0.20792(2) 0.01495(4) Uani 1 1 d D . . . .
C1 C 0.7064(2) 0.78804(14) 0.09735(13) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.6940(2) 0.86617(15) 0.08506(14) 0.0134(5) Uani 1 1 d . . . . .
C3 C 0.7314(3) 0.90169(15) 0.01794(14) 0.0175(5) Uani 1 1 d . . . . .
H3 H 0.718699 0.954288 0.009352 0.021 Uiso 1 1 calc R U . . .
F21 F 0.94683(17) 0.51634(10) 0.57425(10) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.7876(3) 0.85942(16) -0.03667(14) 0.0181(6) Uani 1 1 d . . . . .
H4 H 0.815216 0.883421 -0.082554 0.022 Uiso 1 1 calc R U . . .
F22 F 0.66540(18) 0.57190(10) 0.61558(10) 0.0277(4) Uani 1 1 d . . . . .
C5 C 0.8035(3) 0.78240(15) -0.02441(14) 0.0153(5) Uani 1 1 d . . . . .
H5 H 0.843659 0.754439 -0.062021 0.018 Uiso 1 1 calc R U . . .
F23 F 0.63984(18) 0.76599(10) 0.49081(9) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.7616(2) 0.74511(14) 0.04224(14) 0.0131(5) Uani 1 1 d . . . . .
F24 F 0.45335(18) 0.76322(12) 0.55821(11) 0.0394(5) Uani 1 1 d . . . . .
C7 C 0.7772(2) 0.66136(15) 0.05369(13) 0.0130(5) Uani 1 1 d . . . . .
F25 F 0.75560(16) 0.63251(10) 0.51946(9) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.8570(2) 0.62585(15) 0.09667(14) 0.0154(5) Uani 1 1 d . . . . .
F26 F 0.55482(17) 0.61894(10) 0.54113(10) 0.0283(4) Uani 1 1 d . . . . .
C9 C 0.8654(3) 0.54831(15) 0.10824(15) 0.0172(5) Uani 1 1 d . . . . .
H9 H 0.916981 0.524763 0.138479 0.021 Uiso 1 1 calc R U . . .
F1 F 1.0033(2) 0.54728(10) 0.75291(10) 0.0336(5) Uani 1 1 d . . . . .
F2 F 0.90157(18) 0.65147(10) 0.73073(9) 0.0282(4) Uani 1 1 d . . . . .
F3 F 1.14809(18) 0.52692(11) 0.54233(11) 0.0347(5) Uani 1 1 d . . . . .
F4 F 1.15277(18) 0.67056(10) 0.68481(11) 0.0323(4) Uani 1 1 d . . . . .
F5 F 1.23327(18) 0.56021(10) 0.66370(12) 0.0353(5) Uani 1 1 d . . . . .
F6 F 0.8590(2) 0.90117(11) 0.43381(12) 0.0404(5) Uani 1 1 d . . . . .
F7 F 0.43294(18) 0.65270(13) 0.67052(10) 0.0397(5) Uani 1 1 d . . . . .
F8 F 1.0683(2) 0.46570(10) 0.64106(11) 0.0337(5) Uani 1 1 d . . . . .
F9 F 0.84430(18) 0.55042(11) 0.70447(10) 0.0321(4) Uani 1 1 d . . . . .
F10 F 0.58152(18) 0.65463(12) 0.72526(9) 0.0329(5) Uani 1 1 d . . . . .
F11 F 0.5897(2) 0.83424(10) 0.57538(11) 0.0360(5) Uani 1 1 d . . . . .
F12 F 1.23406(18) 0.64744(12) 0.57912(11) 0.0373(5) Uani 1 1 d . . . . .
F13 F 0.47882(18) 0.75687(13) 0.69854(11) 0.0410(5) Uani 1 1 d . . . . .
F14 F 1.08883(19) 0.89729(11) 0.46530(11) 0.0343(5) Uani 1 1 d . . . . .
F15 F 1.0047(2) 0.88475(14) 0.34188(11) 0.0491(6) Uani 1 1 d . . . . .
F16 F 0.8431(2) 0.81658(14) 0.37024(11) 0.0453(6) Uani 1 1 d . . . . .
F17 F 1.21111(18) 0.82756(12) 0.39377(11) 0.0399(5) Uani 1 1 d . . . . .
F18 F 1.15882(18) 0.78950(13) 0.50336(11) 0.0403(5) Uani 1 1 d . . . . .
F19 F 0.9403(2) 0.68042(13) 0.40796(13) 0.0558(7) Uani 1 1 d . . . . .
F20 F 1.0862(2) 0.73812(15) 0.33365(12) 0.0569(7) Uani 1 1 d . . . . .
O10 O 0.91552(18) 0.77506(11) 0.50303(10) 0.0177(4) Uani 1 1 d . . . . .
C10 C 0.8007(2) 0.50404(15) 0.07696(14) 0.0154(5) Uani 1 1 d . . . . .
C11 C 0.7278(2) 0.53988(15) 0.03222(14) 0.0151(5) Uani 1 1 d . . . . .
H11 H 0.686048 0.510431 0.008967 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7129(2) 0.61755(15) 0.01983(14) 0.0143(5) Uani 1 1 d . . . . .
F27 F 1.1257(2) 0.67937(13) 0.42895(14) 0.0585(7) Uani 1 1 d . . . . .
C13 C 0.9459(3) 0.66888(16) 0.12497(15) 0.0171(5) Uani 1 1 d . . . . .
H13 H 0.913319 0.722346 0.124068 0.021 Uiso 1 1 calc R U . . .
C14 C 0.9571(3) 0.64083(18) 0.19982(16) 0.0237(6) Uani 1 1 d . . . . .
H14A H 1.006966 0.592969 0.199884 0.036 Uiso 1 1 calc R U . . .
H14B H 0.872220 0.634374 0.229538 0.036 Uiso 1 1 calc R U . . .
H14C H 0.999147 0.677232 0.217899 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0787(3) 0.6647(2) 0.07665(18) 0.0326(8) Uani 1 1 d . . . . .
H15A H 1.073999 0.686742 0.029428 0.049 Uiso 1 1 calc R U . . .
H15B H 1.110959 0.612498 0.075263 0.049 Uiso 1 1 calc R U . . .
H15C H 1.135900 0.692287 0.094448 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6312(3) 0.65094(16) -0.03094(15) 0.0175(5) Uani 1 1 d . . . . .
H16 H 0.619683 0.705918 -0.027903 0.021 Uiso 1 1 calc R U . . .
C19 C 0.9365(3) 0.38465(17) 0.09642(17) 0.0247(6) Uani 1 1 d . . . . .
H19A H 0.934560 0.330226 0.102568 0.037 Uiso 1 1 calc R U . . .
H19B H 0.962616 0.401249 0.136016 0.037 Uiso 1 1 calc R U . . .
H19C H 0.997043 0.399986 0.052967 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6982(3) 0.63863(19) -0.10633(16) 0.0274(7) Uani 1 1 d . . . . .
H18A H 0.648733 0.665121 -0.138510 0.041 Uiso 1 1 calc R U . . .
H18B H 0.705745 0.585220 -0.111620 0.041 Uiso 1 1 calc R U . . .
H18C H 0.782905 0.657677 -0.117029 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4995(3) 0.62057(18) -0.01433(17) 0.0252(7) Uani 1 1 d . . . . .
H17A H 0.448607 0.648262 -0.045197 0.038 Uiso 1 1 calc R U . . .
H17B H 0.457898 0.626339 0.034453 0.038 Uiso 1 1 calc R U . . .
H17C H 0.507613 0.567651 -0.021617 0.038 Uiso 1 1 calc R U . . .
C100 C 0.5758(3) 0.76809(18) 0.55672(17) 0.0242(6) Uani 1 1 d . . . . .
C101 C 0.9965(3) 0.79233(16) 0.44100(15) 0.0197(6) Uani 1 1 d . . . . .
C102 C 0.9243(3) 0.8500(2) 0.39615(17) 0.0318(8) Uani 1 1 d . . . . .
C103 C 0.9451(3) 0.58702(16) 0.70616(16) 0.0228(6) Uani 1 1 d . . . . .
C104 C 1.0334(3) 0.59938(15) 0.63248(15) 0.0171(5) Uani 1 1 d . . . . .
C20 C 0.7079(3) 0.39822(17) 0.16088(17) 0.0293(7) Uani 1 1 d . . . . .
H20A H 0.622857 0.417880 0.156255 0.044 Uiso 1 1 calc R U . . .
H20B H 0.729980 0.419164 0.199570 0.044 Uiso 1 1 calc R U . . .
H20C H 0.709336 0.343790 0.170301 0.044 Uiso 1 1 calc R U . . .
O20 O 0.73536(17) 0.72341(11) 0.62044(10) 0.0164(4) Uani 1 1 d . . . . .
C107 C 1.0491(3) 0.52583(16) 0.59682(17) 0.0226(6) Uani 1 1 d . . . . .
C21 C 0.8042(3) 0.41984(15) 0.09286(15) 0.0177(5) Uani 1 1 d . . . . .
H21 H 0.777636 0.399189 0.054202 0.021 Uiso 1 1 calc R U . . .
C105 C 0.6505(3) 0.63103(16) 0.56960(15) 0.0201(6) Uani 1 1 d . . . . .
C24 C 0.7135(3) 0.96647(16) 0.23851(16) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.776739 0.986712 0.255491 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7473(3) 0.93641(15) 0.17481(15) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.6537(3) 0.90714(14) 0.14895(14) 0.0144(5) Uani 1 1 d . . . . .
C25 C 0.5889(3) 0.96764(16) 0.27818(15) 0.0209(6) Uani 1 1 d . . . . .
C26 C 0.4972(3) 0.93986(16) 0.25142(15) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.412146 0.940964 0.277775 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5253(3) 0.91038(15) 0.18735(15) 0.0168(5) Uani 1 1 d . . . . .
C106 C 1.1660(3) 0.62003(17) 0.63968(18) 0.0256(7) Uani 1 1 d . . . . .
C29 C 0.9770(3) 0.9050(2) 0.1800(2) 0.0369(8) Uani 1 1 d . . . . .
H29A H 1.062700 0.899511 0.150716 0.055 Uiso 1 1 calc R U . . .
H29B H 0.951904 0.856378 0.204421 0.055 Uiso 1 1 calc R U . . .
H29C H 0.975724 0.939871 0.214330 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8847(3) 0.93482(18) 0.13429(16) 0.0226(6) Uani 1 1 d . . . . .
H28 H 0.893687 0.900410 0.097363 0.027 Uiso 1 1 calc R U . . .
C108 C 0.6283(2) 0.70452(16) 0.60550(14) 0.0172(5) Uani 1 1 d . . . . .
C109 C 0.5288(3) 0.6920(2) 0.67582(17) 0.0270(7) Uani 1 1 d . . . . .
C110 C 1.1158(3) 0.82730(19) 0.45067(17) 0.0274(7) Uani 1 1 d . . . . .
C111 C 1.0373(4) 0.7217(2) 0.4021(2) 0.0403(9) Uani 1 1 d . . . . .
C33 C 0.5230(4) 0.9296(2) 0.40634(18) 0.0421(9) Uani 1 1 d . . . . .
H33A H 0.456923 0.901541 0.396866 0.063 Uiso 1 1 calc R U . . .
H33B H 0.493960 0.947620 0.452470 0.063 Uiso 1 1 calc R U . . .
H33C H 0.600368 0.897008 0.405471 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6459(4) 1.0444(2) 0.36544(19) 0.0361(8) Uani 1 1 d . . . . .
H32A H 0.725442 1.014672 0.366760 0.054 Uiso 1 1 calc R U . . .
H32B H 0.612012 1.063825 0.410657 0.054 Uiso 1 1 calc R U . . .
H32C H 0.661730 1.086080 0.328572 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5507(3) 0.99593(19) 0.35048(17) 0.0285(7) Uani 1 1 d . . . . .
H31 H 0.469542 1.027233 0.352317 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9204(4) 1.0114(2) 0.0976(2) 0.0385(9) Uani 1 1 d . . . . .
H30A H 1.007354 1.007845 0.069496 0.058 Uiso 1 1 calc R U . . .
H30B H 0.914460 1.046268 0.132536 0.058 Uiso 1 1 calc R U . . .
H30C H 0.862204 1.029463 0.067068 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4193(3) 0.89044(16) 0.15551(15) 0.0191(6) Uani 1 1 d . . . . .
H34 H 0.450614 0.846216 0.129191 0.023 Uiso 1 1 calc R U . . .
C35 C 0.2981(3) 0.87095(18) 0.20949(17) 0.0256(7) Uani 1 1 d . . . . .
H35A H 0.240572 0.849416 0.186835 0.038 Uiso 1 1 calc R U . . .
H35B H 0.256613 0.916213 0.229392 0.038 Uiso 1 1 calc R U . . .
H35C H 0.319301 0.834748 0.246825 0.038 Uiso 1 1 calc R U . . .
F500 F 0.2456(4) 0.8167(2) 1.04956(17) 0.0952(12) Uani 1 1 d . . . . .
C59 C 0.4176(3) 0.54588(18) 0.24431(16) 0.0267(7) Uani 1 1 d . . . . .
H59 H 0.431602 0.492228 0.261613 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3101(3) 0.59405(19) 0.27017(17) 0.0290(7) Uani 1 1 d . . . . .
H58 H 0.236251 0.579658 0.308815 0.035 Uiso 1 1 calc R U . . .
C57 C 0.3178(3) 0.66173(19) 0.22700(17) 0.0268(7) Uani 1 1 d . . . . .
H57 H 0.251025 0.703765 0.229715 0.032 Uiso 1 1 calc R U . . .
C56 C 0.4322(3) 0.65675(17) 0.17402(16) 0.0225(6) Uani 1 1 d . . . . .
H56 H 0.459012 0.694816 0.133280 0.027 Uiso 1 1 calc R U . . .
C55 C 0.4927(3) 0.58459(18) 0.18450(16) 0.0243(6) Uani 1 1 d . . . . .
H55 H 0.569331 0.563209 0.152573 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5304(3) 0.56290(18) 0.37836(17) 0.0268(7) Uani 1 1 d . . . . .
H54 H 0.538399 0.507389 0.379159 0.032 Uiso 1 1 calc R U . . .
C53 C 0.4170(3) 0.60640(19) 0.40337(16) 0.0264(7) Uani 1 1 d . . . . .
H53 H 0.332008 0.586767 0.424872 0.032 Uiso 1 1 calc R U . . .
C52 C 0.4490(3) 0.68076(19) 0.40059(16) 0.0277(7) Uani 1 1 d . . . . .
H52 H 0.390632 0.723006 0.419470 0.033 Uiso 1 1 calc R U . . .
C51 C 0.5821(3) 0.68272(18) 0.37330(15) 0.0248(6) Uani 1 1 d . . . . .
H51 H 0.633039 0.726910 0.369561 0.030 Uiso 1 1 calc R U . . .
C50 C 0.6317(3) 0.60996(18) 0.36112(16) 0.0246(6) Uani 1 1 d . . . . .
H50 H 0.723608 0.593730 0.346845 0.029 Uiso 1 1 calc R U . . .
C36 C 0.3896(3) 0.95594(18) 0.10319(17) 0.0276(7) Uani 1 1 d . . . . .
H36A H 0.465914 0.965600 0.066486 0.041 Uiso 1 1 calc R U . . .
H36B H 0.362078 1.000517 0.127604 0.041 Uiso 1 1 calc R U . . .
H36C H 0.322002 0.943441 0.082121 0.041 Uiso 1 1 calc R U . . .
C500 C 0.3089(5) 0.8225(2) 0.9816(2) 0.0527(11) Uani 1 1 d . . . . .
F501 F 0.1179(3) 0.80690(18) 0.9490(2) 0.0923(11) Uani 1 1 d . . . . .
C502 C 0.4948(4) 0.8410(3) 0.8953(2) 0.0504(11) Uani 1 1 d . . . . .
H502 H 0.582959 0.848448 0.882435 0.060 Uiso 1 1 calc R U . . .
C503 C 0.4291(5) 0.8370(3) 0.8438(3) 0.0609(13) Uani 1 1 d . . . . .
H503 H 0.472211 0.843351 0.795994 0.073 Uiso 1 1 calc R U . . .
C504 C 0.3041(5) 0.8241(3) 0.8605(3) 0.0545(11) Uani 1 1 d . . . . .
H504 H 0.259950 0.819935 0.825091 0.065 Uiso 1 1 calc R U . . .
C505 C 0.2425(5) 0.8171(2) 0.9298(3) 0.0556(12) Uani 1 1 d . . . . .
C501 C 0.4345(4) 0.8343(2) 0.9644(2) 0.0464(10) Uani 1 1 d . . . . .
H501 H 0.479529 0.837874 0.999582 0.056 Uiso 1 1 calc R U . . .
H100 H 0.760(4) 0.777(2) 0.246(2) 0.052(12) Uiso 1 1 d . . . . .
H101 H 0.653(3) 0.6329(18) 0.2342(18) 0.026(9) Uiso 1 1 d . . . . .
H102 H 0.452(3) 0.7459(11) 0.278(3) 0.11(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_2 C1_2 1.348(16) . ?
O1_2 Al1 1.65(3) . ?
C1_2 C3_2 1.547(13) . ?
C1_2 C2_2 1.559(13) . ?
C1_2 C4_2 1.560(13) . ?
C2_2 F1_2 1.314(13) . ?
C2_2 F3_2 1.334(13) . ?
C2_2 F2_2 1.341(13) . ?
C3_2 F5_2 1.308(13) . ?
C3_2 F6_2 1.333(12) . ?
C3_2 F4_2 1.341(13) . ?
C4_2 F7_2 1.316(13) . ?
C4_2 F8_2 1.325(12) . ?
C4_2 F9_2 1.331(13) . ?
O1_1 C1_1 1.352(4) . ?
O1_1 Al1 1.738(4) . ?
C1_1 C4_1 1.555(5) . ?
C1_1 C3_1 1.556(5) . ?
C1_1 C2_1 1.562(6) . ?
C2_1 F3_1 1.316(6) . ?
C2_1 F2_1 1.343(4) . ?
C2_1 F1_1 1.350(7) . ?
C3_1 F5_1 1.330(5) . ?
C3_1 F4_1 1.336(6) . ?
C3_1 F6_1 1.336(6) . ?
C4_1 F9_1 1.312(5) . ?
C4_1 F7_1 1.327(5) . ?
C4_1 F8_1 1.344(4) . ?
Ta1 C58 2.372(3) . ?
Ta1 C54 2.374(3) . ?
Ta1 C53 2.376(3) . ?
Ta1 C59 2.377(3) . ?
Ta1 C51 2.382(3) . ?
Ta1 C56 2.385(3) . ?
Ta1 C52 2.388(3) . ?
Ta1 C57 2.393(3) . ?
Ta1 C55 2.395(3) . ?
Ta1 C50 2.402(3) . ?
Ta1 Sn1 2.7207(2) . ?
Ta1 H101 1.81(3) . ?
Ta1 H102 1.770(19) . ?
O1 C104 1.352(3) . ?
O1 Al1 1.730(2) . ?
Al1 O10 1.724(2) . ?
Al1 O20 1.729(2) . ?
Sn1 C1 2.161(3) . ?
Sn1 H100 1.68(4) . ?
Sn1 H101 2.18(3) . ?
C1 C6 1.405(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.388(4) . ?
C2 C22 1.502(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
F21 C107 1.321(3) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
F22 C105 1.340(3) . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
F23 C100 1.331(4) . ?
C6 C7 1.506(4) . ?
F24 C100 1.335(3) . ?
C7 C8 1.411(4) . ?
C7 C12 1.420(4) . ?
F25 C105 1.327(3) . ?
C8 C9 1.393(4) . ?
C8 C13 1.533(4) . ?
F26 C105 1.338(3) . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
F1 C103 1.340(3) . ?
F2 C103 1.325(3) . ?
F3 C107 1.334(4) . ?
F4 C106 1.332(4) . ?
F5 C106 1.351(4) . ?
F6 C102 1.313(4) . ?
F7 C109 1.344(4) . ?
F8 C107 1.343(3) . ?
F9 C103 1.340(3) . ?
F10 C109 1.330(4) . ?
F11 C100 1.328(4) . ?
F12 C106 1.318(4) . ?
F13 C109 1.333(4) . ?
F14 C110 1.327(4) . ?
F15 C102 1.345(4) . ?
F16 C102 1.339(4) . ?
F17 C110 1.341(3) . ?
F18 C110 1.328(4) . ?
F19 C111 1.323(4) . ?
F20 C111 1.341(4) . ?
O10 C101 1.353(3) . ?
C10 C11 1.386(4) . ?
C10 C21 1.518(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.525(4) . ?
F27 C111 1.340(5) . ?
C13 C14 1.533(4) . ?
C13 C15 1.536(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(4) . ?
C16 C18 1.534(4) . ?
C16 H16 1.0000 . ?
C19 C21 1.533(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C100 C108 1.563(4) . ?
C101 C111 1.551(4) . ?
C101 C110 1.554(4) . ?
C101 C102 1.561(5) . ?
C103 C104 1.550(4) . ?
C104 C107 1.561(4) . ?
C104 C106 1.563(4) . ?
C20 C21 1.533(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O20 C108 1.347(3) . ?
C21 H21 1.0000 . ?
C105 C108 1.559(4) . ?
C24 C23 1.392(4) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C23 C22 1.408(4) . ?
C23 C28 1.522(4) . ?
C22 C27 1.425(4) . ?
C25 C26 1.388(4) . ?
C25 C31 1.532(4) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C34 1.523(4) . ?
C29 C28 1.522(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C30 1.524(5) . ?
C28 H28 1.0000 . ?
C108 C109 1.557(4) . ?
C33 C31 1.530(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C31 1.516(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C35 1.530(4) . ?
C34 C36 1.538(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
F500 C500 1.357(5) . ?
C59 C55 1.417(4) . ?
C59 C58 1.427(5) . ?
C59 H59 1.0000 . ?
C58 C57 1.402(5) . ?
C58 H58 1.0000 . ?
C57 C56 1.432(4) . ?
C57 H57 1.0000 . ?
C56 C55 1.423(4) . ?
C56 H56 1.0000 . ?
C55 H55 1.0000 . ?
C54 C50 1.407(4) . ?
C54 C53 1.421(4) . ?
C54 H54 1.0000 . ?
C53 C52 1.413(5) . ?
C53 H53 1.0000 . ?
C52 C51 1.423(5) . ?
C52 H52 1.0000 . ?
C51 C50 1.405(5) . ?
C51 H51 1.0000 . ?
C50 H50 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C500 C501 1.359(6) . ?
C500 C505 1.399(7) . ?
F501 C505 1.342(5) . ?
C502 C501 1.368(6) . ?
C502 C503 1.385(6) . ?
C502 H502 0.9500 . ?
C503 C504 1.356(7) . ?
C503 H503 0.9500 . ?
C504 C505 1.374(7) . ?
C504 H504 0.9500 . ?
C501 H501 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 O1_2 Al1 154(3) . . ?
O1_2 C1_2 C3_2 111.2(19) . . ?
O1_2 C1_2 C2_2 110.6(19) . . ?
C3_2 C1_2 C2_2 108.9(12) . . ?
O1_2 C1_2 C4_2 109.8(19) . . ?
C3_2 C1_2 C4_2 108.3(12) . . ?
C2_2 C1_2 C4_2 108.0(12) . . ?
F1_2 C2_2 F3_2 111.1(16) . . ?
F1_2 C2_2 F2_2 106.5(19) . . ?
F3_2 C2_2 F2_2 105.8(18) . . ?
F1_2 C2_2 C1_2 110.1(17) . . ?
F3_2 C2_2 C1_2 111.1(14) . . ?
F2_2 C2_2 C1_2 112(2) . . ?
F5_2 C3_2 F6_2 109.8(16) . . ?
F5_2 C3_2 F4_2 106.5(16) . . ?
F6_2 C3_2 F4_2 105.2(17) . . ?
F5_2 C3_2 C1_2 113.1(16) . . ?
F6_2 C3_2 C1_2 109.0(14) . . ?
F4_2 C3_2 C1_2 113.0(18) . . ?
F7_2 C4_2 F8_2 111.6(17) . . ?
F7_2 C4_2 F9_2 105.9(17) . . ?
F8_2 C4_2 F9_2 105.9(14) . . ?
F7_2 C4_2 C1_2 110.6(17) . . ?
F8_2 C4_2 C1_2 111.7(14) . . ?
F9_2 C4_2 C1_2 110.9(13) . . ?
C1_1 O1_1 Al1 149.8(5) . . ?
O1_1 C1_1 C4_1 112.1(4) . . ?
O1_1 C1_1 C3_1 110.0(4) . . ?
C4_1 C1_1 C3_1 108.6(3) . . ?
O1_1 C1_1 C2_1 107.0(4) . . ?
C4_1 C1_1 C2_1 108.7(3) . . ?
C3_1 C1_1 C2_1 110.5(3) . . ?
F3_1 C2_1 F2_1 107.4(4) . . ?
F3_1 C2_1 F1_1 107.1(5) . . ?
F2_1 C2_1 F1_1 108.7(5) . . ?
F3_1 C2_1 C1_1 111.4(4) . . ?
F2_1 C2_1 C1_1 112.0(4) . . ?
F1_1 C2_1 C1_1 110.0(4) . . ?
F5_1 C3_1 F4_1 109.4(4) . . ?
F5_1 C3_1 F6_1 106.9(4) . . ?
F4_1 C3_1 F6_1 107.4(5) . . ?
F5_1 C3_1 C1_1 110.5(4) . . ?
F4_1 C3_1 C1_1 109.8(4) . . ?
F6_1 C3_1 C1_1 112.7(4) . . ?
F9_1 C4_1 F7_1 106.3(4) . . ?
F9_1 C4_1 F8_1 108.1(3) . . ?
F7_1 C4_1 F8_1 107.2(3) . . ?
F9_1 C4_1 C1_1 111.8(3) . . ?
F7_1 C4_1 C1_1 111.1(3) . . ?
F8_1 C4_1 C1_1 112.0(3) . . ?
C58 Ta1 C54 96.09(12) . . ?
C58 Ta1 C53 83.27(11) . . ?
C54 Ta1 C53 34.82(11) . . ?
C58 Ta1 C59 34.97(11) . . ?
C54 Ta1 C59 85.51(12) . . ?
C53 Ta1 C59 93.27(11) . . ?
C58 Ta1 C51 139.87(11) . . ?
C54 Ta1 C51 57.17(11) . . ?
C53 Ta1 C51 57.49(11) . . ?
C59 Ta1 C51 142.66(11) . . ?
C58 Ta1 C56 57.51(11) . . ?
C54 Ta1 C56 142.69(11) . . ?
C53 Ta1 C56 140.59(11) . . ?
C59 Ta1 C56 57.57(11) . . ?
C51 Ta1 C56 159.08(11) . . ?
C58 Ta1 C52 106.98(11) . . ?
C54 Ta1 C52 57.47(11) . . ?
C53 Ta1 C52 34.51(12) . . ?
C59 Ta1 C52 126.77(11) . . ?
C51 Ta1 C52 34.72(11) . . ?
C56 Ta1 C52 149.22(11) . . ?
C58 Ta1 C57 34.22(12) . . ?
C54 Ta1 C57 129.78(11) . . ?
C53 Ta1 C57 108.69(11) . . ?
C59 Ta1 C57 57.59(12) . . ?
C51 Ta1 C57 148.13(11) . . ?
C56 Ta1 C57 34.88(10) . . ?
C52 Ta1 C57 116.84(11) . . ?
C58 Ta1 C55 57.69(10) . . ?
C54 Ta1 C55 110.47(11) . . ?
C53 Ta1 C55 127.33(11) . . ?
C59 Ta1 C55 34.56(10) . . ?
C51 Ta1 C55 154.15(11) . . ?
C56 Ta1 C55 34.63(11) . . ?
C52 Ta1 C55 161.33(11) . . ?
C57 Ta1 C55 57.71(11) . . ?
C58 Ta1 C50 130.22(12) . . ?
C54 Ta1 C50 34.26(11) . . ?
C53 Ta1 C50 57.33(10) . . ?
C59 Ta1 C50 112.24(12) . . ?
C51 Ta1 C50 34.16(11) . . ?
C56 Ta1 C50 153.54(11) . . ?
C52 Ta1 C50 57.22(11) . . ?
C57 Ta1 C50 163.97(11) . . ?
C55 Ta1 C50 122.34(11) . . ?
C58 Ta1 Sn1 135.83(9) . . ?
C54 Ta1 Sn1 127.04(8) . . ?
C53 Ta1 Sn1 136.99(8) . . ?
C59 Ta1 Sn1 128.58(7) . . ?
C51 Ta1 Sn1 80.28(7) . . ?
C56 Ta1 Sn1 79.75(7) . . ?
C52 Ta1 Sn1 104.63(9) . . ?
C57 Ta1 Sn1 103.12(8) . . ?
C55 Ta1 Sn1 94.04(7) . . ?
C50 Ta1 Sn1 92.91(7) . . ?
C58 Ta1 H101 126.6(10) . . ?
C54 Ta1 H101 91.6(11) . . ?
C53 Ta1 H101 124.9(11) . . ?
C59 Ta1 H101 93.8(10) . . ?
C51 Ta1 H101 86.8(11) . . ?
C56 Ta1 H101 86.1(11) . . ?
C52 Ta1 H101 121.2(11) . . ?
C57 Ta1 H101 120.9(11) . . ?
C55 Ta1 H101 70.1(10) . . ?
C50 Ta1 H101 69.6(11) . . ?
Sn1 Ta1 H101 52.9(11) . . ?
C58 Ta1 H102 105.1(14) . . ?
C54 Ta1 H102 131.1(18) . . ?
C53 Ta1 H102 104.3(14) . . ?
C59 Ta1 H102 134.3(18) . . ?
C51 Ta1 H102 79.5(19) . . ?
C56 Ta1 H102 84.2(19) . . ?
C52 Ta1 H102 74.2(17) . . ?
C57 Ta1 H102 76.8(18) . . ?
C55 Ta1 H102 118.2(19) . . ?
C50 Ta1 H102 112.8(19) . . ?
Sn1 Ta1 H102 55.9(6) . . ?
H101 Ta1 H102 108.7(12) . . ?
C104 O1 Al1 145.30(18) . . ?
O1_2 Al1 O10 111.2(15) . . ?
O1_2 Al1 O20 110.8(14) . . ?
O10 Al1 O20 107.84(10) . . ?
O1_2 Al1 O1 108.6(14) . . ?
O10 Al1 O1 107.69(10) . . ?
O20 Al1 O1 110.73(10) . . ?
O10 Al1 O1_1 113.4(2) . . ?
O20 Al1 O1_1 107.6(2) . . ?
O1 Al1 O1_1 109.5(2) . . ?
C1 Sn1 Ta1 133.30(7) . . ?
C1 Sn1 H100 107.4(14) . . ?
Ta1 Sn1 H100 115.7(14) . . ?
C1 Sn1 H101 114.1(9) . . ?
Ta1 Sn1 H101 41.6(9) . . ?
H100 Sn1 H101 101.5(17) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 Sn1 129.31(19) . . ?
C2 C1 Sn1 110.10(18) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C22 123.2(2) . . ?
C1 C2 C22 115.9(2) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C7 120.2(2) . . ?
C1 C6 C7 121.7(2) . . ?
C8 C7 C12 119.5(2) . . ?
C8 C7 C6 120.8(2) . . ?
C12 C7 C6 119.7(2) . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 C13 118.1(2) . . ?
C7 C8 C13 122.3(2) . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C101 O10 Al1 148.10(19) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C21 120.2(2) . . ?
C9 C10 C21 122.1(3) . . ?
C10 C11 C12 122.8(2) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C7 118.4(2) . . ?
C11 C12 C16 118.3(2) . . ?
C7 C12 C16 123.2(2) . . ?
C14 C13 C8 114.3(2) . . ?
C14 C13 C15 108.7(2) . . ?
C8 C13 C15 109.1(2) . . ?
C14 C13 H13 108.2 . . ?
C8 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.5(2) . . ?
C12 C16 C18 110.7(2) . . ?
C17 C16 C18 109.3(2) . . ?
C12 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F11 C100 F23 107.4(3) . . ?
F11 C100 F24 108.2(3) . . ?
F23 C100 F24 107.7(3) . . ?
F11 C100 C108 110.3(2) . . ?
F23 C100 C108 110.5(2) . . ?
F24 C100 C108 112.6(3) . . ?
O10 C101 C111 110.2(2) . . ?
O10 C101 C110 111.6(2) . . ?
C111 C101 C110 109.6(3) . . ?
O10 C101 C102 107.5(2) . . ?
C111 C101 C102 108.8(3) . . ?
C110 C101 C102 109.1(2) . . ?
F6 C102 F16 107.7(3) . . ?
F6 C102 F15 107.8(3) . . ?
F16 C102 F15 107.6(3) . . ?
F6 C102 C101 111.0(3) . . ?
F16 C102 C101 111.0(3) . . ?
F15 C102 C101 111.5(3) . . ?
F2 C103 F9 107.2(3) . . ?
F2 C103 F1 107.4(2) . . ?
F9 C103 F1 107.0(2) . . ?
F2 C103 C104 111.0(2) . . ?
F9 C103 C104 111.1(2) . . ?
F1 C103 C104 112.8(3) . . ?
O1 C104 C103 111.8(2) . . ?
O1 C104 C107 108.1(2) . . ?
C103 C104 C107 109.0(2) . . ?
O1 C104 C106 109.4(2) . . ?
C103 C104 C106 109.3(2) . . ?
C107 C104 C106 109.3(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C108 O20 Al1 146.15(18) . . ?
F21 C107 F3 108.1(2) . . ?
F21 C107 F8 107.5(2) . . ?
F3 C107 F8 107.3(2) . . ?
F21 C107 C104 111.0(2) . . ?
F3 C107 C104 110.9(2) . . ?
F8 C107 C104 111.8(2) . . ?
C10 C21 C20 109.9(2) . . ?
C10 C21 C19 113.1(2) . . ?
C20 C21 C19 110.6(3) . . ?
C10 C21 H21 107.6 . . ?
C20 C21 H21 107.6 . . ?
C19 C21 H21 107.6 . . ?
F25 C105 F26 107.9(2) . . ?
F25 C105 F22 107.0(2) . . ?
F26 C105 F22 107.5(2) . . ?
F25 C105 C108 110.5(2) . . ?
F26 C105 C108 112.9(2) . . ?
F22 C105 C108 110.9(2) . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 C28 119.8(3) . . ?
C22 C23 C28 120.8(2) . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 C2 118.8(2) . . ?
C27 C22 C2 121.2(2) . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C31 119.0(3) . . ?
C24 C25 C31 122.7(3) . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 118.4(3) . . ?
C26 C27 C34 120.5(2) . . ?
C22 C27 C34 120.7(2) . . ?
F12 C106 F4 108.4(3) . . ?
F12 C106 F5 107.6(3) . . ?
F4 C106 F5 107.1(3) . . ?
F12 C106 C104 111.3(3) . . ?
F4 C106 C104 110.5(2) . . ?
F5 C106 C104 111.8(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C28 C23 112.6(3) . . ?
C29 C28 C30 110.0(3) . . ?
C23 C28 C30 111.5(3) . . ?
C29 C28 H28 107.5 . . ?
C23 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
O20 C108 C109 107.5(2) . . ?
O20 C108 C105 111.6(2) . . ?
C109 C108 C105 108.6(2) . . ?
O20 C108 C100 110.8(2) . . ?
C109 C108 C100 109.3(2) . . ?
C105 C108 C100 109.0(2) . . ?
F10 C109 F13 107.5(3) . . ?
F10 C109 F7 106.8(3) . . ?
F13 C109 F7 107.7(3) . . ?
F10 C109 C108 111.1(2) . . ?
F13 C109 C108 111.0(3) . . ?
F7 C109 C108 112.6(2) . . ?
F14 C110 F18 107.6(3) . . ?
F14 C110 F17 107.5(3) . . ?
F18 C110 F17 107.4(3) . . ?
F14 C110 C101 111.0(3) . . ?
F18 C110 C101 110.3(3) . . ?
F17 C110 C101 112.9(3) . . ?
F19 C111 F27 107.5(3) . . ?
F19 C111 F20 107.4(3) . . ?
F27 C111 F20 107.3(3) . . ?
F19 C111 C101 111.3(3) . . ?
F27 C111 C101 110.5(3) . . ?
F20 C111 C101 112.6(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C31 C33 111.7(3) . . ?
C32 C31 C25 114.1(3) . . ?
C33 C31 C25 109.2(3) . . ?
C32 C31 H31 107.2 . . ?
C33 C31 H31 107.2 . . ?
C25 C31 H31 107.2 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C34 C35 113.8(2) . . ?
C27 C34 C36 108.9(2) . . ?
C35 C34 C36 109.7(2) . . ?
C27 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C55 C59 C58 107.9(3) . . ?
C55 C59 Ta1 73.42(17) . . ?
C58 C59 Ta1 72.32(17) . . ?
C55 C59 H59 125.8 . . ?
C58 C59 H59 125.8 . . ?
Ta1 C59 H59 125.8 . . ?
C57 C58 C59 108.6(3) . . ?
C57 C58 Ta1 73.72(17) . . ?
C59 C58 Ta1 72.70(18) . . ?
C57 C58 H58 125.5 . . ?
C59 C58 H58 125.5 . . ?
Ta1 C58 H58 125.5 . . ?
C58 C57 C56 107.7(3) . . ?
C58 C57 Ta1 72.06(19) . . ?
C56 C57 Ta1 72.26(17) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Ta1 C57 H57 126.0 . . ?
C55 C56 C57 108.1(3) . . ?
C55 C56 Ta1 73.07(17) . . ?
C57 C56 Ta1 72.86(17) . . ?
C55 C56 H56 125.7 . . ?
C57 C56 H56 125.7 . . ?
Ta1 C56 H56 125.7 . . ?
C59 C55 C56 107.7(3) . . ?
C59 C55 Ta1 72.02(17) . . ?
C56 C55 Ta1 72.30(17) . . ?
C59 C55 H55 126.0 . . ?
C56 C55 H55 126.0 . . ?
Ta1 C55 H55 126.0 . . ?
C50 C54 C53 108.3(3) . . ?
C50 C54 Ta1 73.97(18) . . ?
C53 C54 Ta1 72.67(18) . . ?
C50 C54 H54 125.6 . . ?
C53 C54 H54 125.6 . . ?
Ta1 C54 H54 125.6 . . ?
C52 C53 C54 107.7(3) . . ?
C52 C53 Ta1 73.20(17) . . ?
C54 C53 Ta1 72.51(17) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 H53 125.9 . . ?
Ta1 C53 H53 125.9 . . ?
C53 C52 C51 107.6(3) . . ?
C53 C52 Ta1 72.29(18) . . ?
C51 C52 Ta1 72.43(17) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Ta1 C52 H52 126.0 . . ?
C50 C51 C52 108.4(3) . . ?
C50 C51 Ta1 73.70(18) . . ?
C52 C51 Ta1 72.85(18) . . ?
C50 C51 H51 125.6 . . ?
C52 C51 H51 125.6 . . ?
Ta1 C51 H51 125.6 . . ?
C51 C50 C54 108.0(3) . . ?
C51 C50 Ta1 72.14(18) . . ?
C54 C50 Ta1 71.77(18) . . ?
C51 C50 H50 125.9 . . ?
C54 C50 H50 125.9 . . ?
Ta1 C50 H50 125.9 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F500 C500 C501 120.1(4) . . ?
F500 C500 C505 119.1(4) . . ?
C501 C500 C505 120.8(4) . . ?
C501 C502 C503 120.9(5) . . ?
C501 C502 H502 119.5 . . ?
C503 C502 H502 119.5 . . ?
C504 C503 C502 120.9(5) . . ?
C504 C503 H503 119.5 . . ?
C502 C503 H503 119.5 . . ?
C503 C504 C505 118.7(4) . . ?
C503 C504 H504 120.6 . . ?
C505 C504 H504 120.6 . . ?
F501 C505 C504 121.0(5) . . ?
F501 C505 C500 118.9(5) . . ?
C504 C505 C500 120.1(4) . . ?
C500 C501 C502 118.5(4) . . ?
C500 C501 H501 120.7 . . ?
C502 C501 H501 120.7 . . ?

_refine_diff_density_max         1.806
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.112



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

data_MW123_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2142081'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C46 H61 Sn W'
_chemical_formula_sum            'C62 H61 Al F36 O4 Sn W'
_chemical_formula_weight         1883.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.4091(4)
_cell_length_b                   15.2890(3)
_cell_length_c                   23.2574(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.3340(10)
_cell_angle_gamma                90
_cell_volume                     7078.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9476
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      34.78

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.129
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            168222
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         35.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             31084
_reflns_number_gt                25248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+22.6918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31084
_refine_ls_number_parameters     1375
_refine_ls_number_restraints     10972
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.476
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_8 O 0.2463(5) 0.6976(6) 0.5042(5) 0.0190(16) Uani 0.4682(17) 1 d D U P A 1
C1_8 C 0.3009(4) 0.6806(5) 0.5611(5) 0.0150(16) Uani 0.4682(17) 1 d D U P A 1
C2_8 C 0.3251(5) 0.5846(5) 0.5637(4) 0.0598(16) Uani 0.4682(17) 1 d D U P A 1
F1_8 F 0.2828(4) 0.5286(4) 0.5698(4) 0.060(2) Uani 0.4682(17) 1 d D U P A 1
F2_8 F 0.3847(3) 0.5677(5) 0.6115(4) 0.0609(12) Uani 0.4682(17) 1 d D U P A 1
F3_8 F 0.3260(3) 0.5634(3) 0.5081(2) 0.0351(10) Uani 0.4682(17) 1 d D U P A 1
C3_8 C 0.3557(4) 0.7485(5) 0.5706(3) 0.0266(14) Uani 0.4682(17) 1 d D U P A 1
F4_8 F 0.3331(3) 0.8266(3) 0.5519(3) 0.0422(9) Uani 0.4682(17) 1 d D U P A 1
F5_8 F 0.3894(6) 0.7296(11) 0.5361(6) 0.089(2) Uani 0.4682(17) 1 d D U P A 1
F6_8 F 0.4056(3) 0.7435(5) 0.6336(2) 0.0477(14) Uani 0.4682(17) 1 d D U P A 1
C4_8 C 0.2795(6) 0.6923(8) 0.6161(5) 0.025(2) Uani 0.4682(17) 1 d D U P A 1
F7_8 F 0.2764(5) 0.7777(7) 0.6268(5) 0.0352(18) Uani 0.4682(17) 1 d D U P A 1
F8_8 F 0.3229(5) 0.6555(5) 0.6726(4) 0.0470(11) Uani 0.4682(17) 1 d D U P A 1
F9_8 F 0.2192(7) 0.6583(13) 0.5989(9) 0.038(3) Uani 0.4682(17) 1 d D U P A 1
O1_7 O 0.2526(5) 0.6753(5) 0.5041(4) 0.0181(13) Uani 0.5318(17) 1 d D U P A 2
C1_7 C 0.3061(5) 0.6857(6) 0.5625(5) 0.0245(19) Uani 0.5318(17) 1 d D U P A 2
C2_7 C 0.3483(4) 0.6008(6) 0.5812(4) 0.0528(14) Uani 0.5318(17) 1 d D U P A 2
F1_7 F 0.3186(4) 0.5358(5) 0.5967(4) 0.0768(15) Uani 0.5318(17) 1 d D U P A 2
F2_7 F 0.4099(2) 0.6124(3) 0.63227(19) 0.0390(10) Uani 0.5318(17) 1 d D U P A 2
F3_7 F 0.35935(19) 0.5730(3) 0.53206(18) 0.0349(7) Uani 0.5318(17) 1 d D U P A
2
C3_7 C 0.3519(5) 0.7641(7) 0.5636(5) 0.0590(16) Uani 0.5318(17) 1 d D U P A 2
F4_7 F 0.3116(3) 0.8300(4) 0.5291(3) 0.0589(12) Uani 0.5318(17) 1 d D U P A 2
F5_7 F 0.3901(3) 0.7317(5) 0.5375(3) 0.0349(7) Uani 0.5318(17) 1 d D U P A 2
F6_7 F 0.3905(2) 0.7935(3) 0.6240(2) 0.0342(9) Uani 0.5318(17) 1 d D U P A 2
C4_7 C 0.2810(5) 0.7025(7) 0.6137(4) 0.0216(17) Uani 0.5318(17) 1 d D U P A 2
F7_7 F 0.2590(4) 0.7839(6) 0.6107(4) 0.0307(14) Uani 0.5318(17) 1 d D U P A 2
F8_7 F 0.3284(3) 0.6868(3) 0.6740(2) 0.0331(11) Uani 0.5318(17) 1 d D U P A 2
F9_7 F 0.2294(6) 0.6501(10) 0.6039(6) 0.0271(15) Uani 0.5318(17) 1 d D U P A 2
O1_6 O 0.2811(5) 0.6892(6) 0.3996(5) 0.0222(15) Uani 0.4682(17) 1 d D U P A 1
C1_6 C 0.3016(4) 0.7074(6) 0.3548(4) 0.034(2) Uani 0.4682(17) 1 d D U P A 1
C2_6 C 0.2917(4) 0.8036(5) 0.3343(4) 0.0494(13) Uani 0.4682(17) 1 d D U P A 1
F1_6 F 0.2174(3) 0.8175(5) 0.2865(3) 0.0574(12) Uani 0.4682(17) 1 d D U P A 1
F2_6 F 0.3375(4) 0.8295(6) 0.3138(4) 0.069(2) Uani 0.4682(17) 1 d D U P A 1
F3_6 F 0.3141(4) 0.8536(5) 0.3905(4) 0.062(2) Uani 0.4682(17) 1 d D U P A 1
C3_6 C 0.3810(4) 0.6797(6) 0.3877(4) 0.0528(14) Uani 0.4682(17) 1 d D U P A 1
F4_6 F 0.3811(3) 0.6024(4) 0.4075(4) 0.0609(12) Uani 0.4682(17) 1 d D U P A 1
F5_6 F 0.4076(7) 0.7619(8) 0.4169(6) 0.120(5) Uani 0.4682(17) 1 d D U P A 1
F6_6 F 0.3879(4) 0.6627(7) 0.3304(4) 0.089(2) Uani 0.4682(17) 1 d D U P A 1
C4_6 C 0.2596(4) 0.6514(6) 0.2929(4) 0.0501(13) Uani 0.4682(17) 1 d D U P A 1
F7_6 F 0.2887(5) 0.5722(6) 0.3051(5) 0.090(3) Uani 0.4682(17) 1 d D U P A 1
F8_6 F 0.2589(4) 0.7057(6) 0.2420(3) 0.0743(15) Uani 0.4682(17) 1 d D U P A 1
F9_6 F 0.1925(3) 0.6641(10) 0.2772(3) 0.110(3) Uani 0.4682(17) 1 d D U P A 1
O1_5 O 0.2707(5) 0.7103(5) 0.3969(4) 0.0231(13) Uani 0.5318(17) 1 d D U P A 2
C1_5 C 0.2897(4) 0.7149(5) 0.3496(4) 0.0256(13) Uani 0.5318(17) 1 d D U P A 2
C2_5 C 0.3529(4) 0.7741(6) 0.3767(3) 0.0590(16) Uani 0.5318(17) 1 d D U P A 2
F1_5 F 0.3528(6) 0.8368(7) 0.4124(4) 0.111(4) Uani 0.5318(17) 1 d D U P A 2
F2_5 F 0.3678(3) 0.8027(6) 0.3297(3) 0.0682(13) Uani 0.5318(17) 1 d D U P A 2
F3_5 F 0.4085(4) 0.7182(9) 0.4215(4) 0.110(3) Uani 0.5318(17) 1 d D U P A 2
C3_5 C 0.3075(5) 0.6246(5) 0.3313(4) 0.0598(16) Uani 0.5318(17) 1 d D U P A 2
F4_5 F 0.2448(6) 0.5855(6) 0.2917(4) 0.111(3) Uani 0.5318(17) 1 d D U P A 2
F5_5 F 0.3273(4) 0.5697(4) 0.3796(3) 0.0768(15) Uani 0.5318(17) 1 d D U P A 2
F6_5 F 0.3460(4) 0.6332(5) 0.3015(4) 0.0735(13) Uani 0.5318(17) 1 d D U P A 2
C4_5 C 0.2353(3) 0.7549(5) 0.2874(3) 0.0343(9) Uani 0.5318(17) 1 d D U P A 2
F7_5 F 0.1752(2) 0.7295(5) 0.2743(3) 0.0648(12) Uani 0.5318(17) 1 d D U P A 2
F8_5 F 0.2442(3) 0.7490(4) 0.2345(2) 0.0470(11) Uani 0.5318(17) 1 d D U P A 2
F9_5 F 0.2450(4) 0.8462(3) 0.3054(3) 0.0541(10) Uani 0.5318(17) 1 d D U P A 2
O1_4 O 0.1766(3) 0.5887(3) 0.3934(2) 0.0224(9) Uani 0.4682(17) 1 d D U P A 1
C1_4 C 0.1252(4) 0.5322(5) 0.3765(4) 0.0221(16) Uani 0.4682(17) 1 d D U P A 1
C2_4 C 0.1493(4) 0.4424(4) 0.3636(4) 0.0393(15) Uani 0.4682(17) 1 d D U P A 1
F1_4 F 0.1523(4) 0.4434(4) 0.3075(3) 0.0506(16) Uani 0.4682(17) 1 d D U P A 1
F2_4 F 0.1082(3) 0.3760(3) 0.3604(3) 0.0577(16) Uani 0.4682(17) 1 d D U P A 1
F3_4 F 0.2107(3) 0.4232(4) 0.4091(3) 0.0497(13) Uani 0.4682(17) 1 d D U P A 1
C3_4 C 0.1048(4) 0.5230(6) 0.4313(4) 0.0386(19) Uani 0.4682(17) 1 d D U P A 1
F4_4 F 0.1006(6) 0.6018(6) 0.4545(6) 0.0390(17) Uani 0.4682(17) 1 d D U P A 1
F5_4 F 0.1481(4) 0.4719(5) 0.4786(3) 0.0561(16) Uani 0.4682(17) 1 d D U P A 1
F6_4 F 0.0437(4) 0.4854(5) 0.4107(4) 0.0735(13) Uani 0.4682(17) 1 d D U P A 1
C4_4 C 0.0641(3) 0.5637(5) 0.3131(3) 0.0350(14) Uani 0.4682(17) 1 d D U P A 1
F7_4 F 0.0293(2) 0.6248(3) 0.3264(2) 0.0400(10) Uani 0.4682(17) 1 d D U P A 1
F8_4 F 0.0202(3) 0.5001(4) 0.2822(3) 0.0566(16) Uani 0.4682(17) 1 d D U P A 1
F9_4 F 0.0837(4) 0.5989(5) 0.2729(3) 0.0574(12) Uani 0.4682(17) 1 d D U P A 1
O1_3 O 0.1551(2) 0.6148(3) 0.3857(2) 0.0176(7) Uani 0.5318(17) 1 d D U P A 2
C1_3 C 0.1347(4) 0.5320(5) 0.3870(4) 0.0243(15) Uani 0.5318(17) 1 d D U P A 2
C2_3 C 0.0663(4) 0.5198(6) 0.3261(3) 0.0501(13) Uani 0.5318(17) 1 d D U P A 2
F1_3 F 0.0172(3) 0.5614(5) 0.3327(3) 0.0682(13) Uani 0.5318(17) 1 d D U P A 2
F2_3 F 0.0482(3) 0.4361(4) 0.3140(3) 0.0743(15) Uani 0.5318(17) 1 d D U P A 2
F3_3 F 0.06770(19) 0.5538(3) 0.27409(16) 0.0282(7) Uani 0.5318(17) 1 d D U P A
2
C3_3 C 0.1854(4) 0.4648(4) 0.3849(3) 0.0440(16) Uani 0.5318(17) 1 d D U P A 2
F4_3 F 0.2479(3) 0.4884(3) 0.4273(3) 0.0695(13) Uani 0.5318(17) 1 d D U P A 2
F5_3 F 0.1835(3) 0.4647(4) 0.3262(3) 0.0564(16) Uani 0.5318(17) 1 d D U P A 2
F6_3 F 0.1738(4) 0.3841(3) 0.3992(3) 0.082(2) Uani 0.5318(17) 1 d D U P A 2
C4_3 C 0.1257(4) 0.5136(6) 0.4486(4) 0.048(2) Uani 0.5318(17) 1 d D U P A 2
F7_3 F 0.1850(3) 0.4991(4) 0.4999(2) 0.0645(19) Uani 0.5318(17) 1 d D U P A 2
F8_3 F 0.0846(3) 0.4477(4) 0.4409(2) 0.0589(12) Uani 0.5318(17) 1 d D U P A 2
F9_3 F 0.1007(7) 0.5833(7) 0.4638(6) 0.064(3) Uani 0.5318(17) 1 d D U P A 2
O1_2 O 0.17632(19) 0.7930(2) 0.39659(18) 0.0184(6) Uani 0.5318(17) 1 d D U P A
2
C1_2 C 0.1223(4) 0.8429(5) 0.3859(4) 0.0257(16) Uani 0.5318(17) 1 d D U P A 2
C2_2 C 0.1284(4) 0.9285(5) 0.3518(4) 0.0562(19) Uani 0.5318(17) 1 d D U P A 2
F1_2 F 0.1891(3) 0.9580(3) 0.3776(3) 0.0551(13) Uani 0.5318(17) 1 d D U P A 2
F2_2 F 0.0895(3) 0.9929(3) 0.3584(3) 0.0695(13) Uani 0.5318(17) 1 d D U P A 2
F3_2 F 0.1095(6) 0.9126(7) 0.2910(4) 0.053(2) Uani 0.5318(17) 1 d D U P A 2
C3_2 C 0.0554(3) 0.7977(5) 0.3404(3) 0.0511(18) Uani 0.5318(17) 1 d D U P A 2
F4_2 F 0.0402(2) 0.7405(4) 0.3799(3) 0.0584(14) Uani 0.5318(17) 1 d D U P A 2
F5_2 F 0.0607(2) 0.7511(3) 0.29409(18) 0.0372(9) Uani 0.5318(17) 1 d D U P A 2
F6_2 F 0.0055(2) 0.8558(5) 0.3097(2) 0.0648(12) Uani 0.5318(17) 1 d D U P A 2
C4_2 C 0.1243(3) 0.8691(5) 0.4510(3) 0.0423(15) Uani 0.5318(17) 1 d D U P A 2
F7_2 F 0.1351(3) 0.7949(4) 0.4869(3) 0.0388(12) Uani 0.5318(17) 1 d D U P A 2
F8_2 F 0.0675(4) 0.9080(5) 0.4458(5) 0.044(2) Uani 0.5318(17) 1 d D U P A 2
F9_2 F 0.1730(3) 0.9307(4) 0.4790(3) 0.0529(14) Uani 0.5318(17) 1 d D U P A 2
O1_1 O 0.1437(2) 0.7639(3) 0.3886(2) 0.0226(8) Uani 0.4682(17) 1 d D U P A 1
C1_1 C 0.1171(4) 0.8407(5) 0.3931(4) 0.0209(15) Uani 0.4682(17) 1 d D U P A 1
C2_1 C 0.0691(3) 0.8728(5) 0.3241(3) 0.0343(9) Uani 0.4682(17) 1 d D U P A 1
F1_1 F 0.0978(6) 0.8963(8) 0.2883(5) 0.070(4) Uani 0.4682(17) 1 d D U P A 1
F2_1 F 0.0283(3) 0.9379(4) 0.3240(3) 0.0541(10) Uani 0.4682(17) 1 d D U P A 1
F3_1 F 0.0321(2) 0.8087(3) 0.2873(2) 0.0396(11) Uani 0.4682(17) 1 d D U P A 1
C3_1 C 0.0771(3) 0.8236(5) 0.4314(3) 0.0296(12) Uani 0.4682(17) 1 d D U P A 1
F4_1 F 0.1110(3) 0.7808(4) 0.4852(3) 0.0327(11) Uani 0.4682(17) 1 d D U P A 1
F5_1 F 0.0180(2) 0.7851(3) 0.3955(2) 0.0380(10) Uani 0.4682(17) 1 d D U P A 1
F6_1 F 0.0553(5) 0.8945(7) 0.4456(6) 0.056(2) Uani 0.4682(17) 1 d D U P A 1
C4_1 C 0.1710(4) 0.9120(5) 0.4283(4) 0.0494(13) Uani 0.4682(17) 1 d D U P A 1
F7_1 F 0.2003(2) 0.9013(4) 0.4926(2) 0.0330(9) Uani 0.4682(17) 1 d D U P A 1
F8_1 F 0.1471(3) 0.9929(3) 0.4155(3) 0.0422(9) Uani 0.4682(17) 1 d D U P A 1
F9_1 F 0.2200(2) 0.9052(3) 0.4107(3) 0.0389(10) Uani 0.4682(17) 1 d D U P A 1
Al1 Al 0.21332(4) 0.69233(5) 0.42140(4) 0.01582(13) Uani 1 1 d . . . . .
C1 C 0.31628(11) 0.14165(15) 0.68882(11) 0.0144(4) Uani 1 1 d . . . . .
C3 C 0.31716(13) -0.00286(17) 0.64743(12) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.296141 -0.047615 0.616242 0.022 Uiso 1 1 calc R U . . .
C4 C 0.38062(13) -0.01669(17) 0.69953(13) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.402275 -0.071510 0.704021 0.024 Uiso 1 1 calc R U . . .
C5 C 0.41244(12) 0.04882(17) 0.74488(12) 0.0189(4) Uani 1 1 d . . . . .
H5 H 0.456142 0.038919 0.779276 0.023 Uiso 1 1 calc R U . . .
C6 C 0.38074(12) 0.12912(16) 0.74032(11) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.41290(12) 0.20301(16) 0.78636(12) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.42228(13) 0.19902(17) 0.85073(12) 0.0189(4) Uani 1 1 d . . . . .
C9 C 0.44605(14) 0.2734(2) 0.88943(14) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.453252 0.270849 0.932962 0.029 Uiso 1 1 calc R U . . .
C10 C 0.45958(14) 0.35109(19) 0.86663(14) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.45287(13) 0.35268(18) 0.80411(14) 0.0223(5) Uani 1 1 d . . . . .
H11 H 0.463016 0.405013 0.788353 0.027 Uiso 1 1 calc R U . . .
C12 C 0.43154(12) 0.27910(17) 0.76384(12) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.37481(19) 0.1321(3) 0.92205(17) 0.0338(6) Uani 1 1 d . . . . .
H14A H 0.333817 0.166393 0.897846 0.051 Uiso 1 1 calc R U . . .
H14B H 0.405357 0.164468 0.960858 0.051 Uiso 1 1 calc R U . . .
H14C H 0.363252 0.076028 0.934765 0.051 Uiso 1 1 calc R U . . .
C13 C 0.40931(15) 0.11562(19) 0.87922(13) 0.0237(5) Uani 1 1 d . . . . .
H13 H 0.379145 0.077333 0.842452 0.028 Uiso 1 1 calc R U . . .
C16 C 0.47818(18) 0.4315(2) 0.90992(17) 0.0330(7) Uani 1 1 d . . . . .
H16B H 0.505572 0.416279 0.956666 0.040 Uiso 0.493(15) 1 calc R U P B 8
H16A H 0.504135 0.404837 0.953780 0.040 Uiso 0.507(15) 1 calc R U P B 7
C15 C 0.4754(2) 0.0663(2) 0.91808(17) 0.0358(7) Uani 1 1 d . . . . .
H15A H 0.496307 0.053512 0.890090 0.054 Uiso 1 1 calc R U . . .
H15B H 0.466358 0.011381 0.934376 0.054 Uiso 1 1 calc R U . . .
H15C H 0.505887 0.102430 0.954606 0.054 Uiso 1 1 calc R U . . .
C19 C 0.43605(14) 0.27812(19) 0.70035(13) 0.0226(5) Uani 1 1 d . . . . .
H19 H 0.397905 0.241822 0.668859 0.027 Uiso 1 1 calc R U . . .
C20 C 0.50168(16) 0.2331(3) 0.71066(16) 0.0314(6) Uani 1 1 d . . . . .
H20A H 0.502237 0.227114 0.668959 0.047 Uiso 1 1 calc R U . . .
H20B H 0.504470 0.175112 0.729633 0.047 Uiso 1 1 calc R U . . .
H20C H 0.540117 0.268563 0.739950 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4307(2) 0.3682(2) 0.66964(17) 0.0363(7) Uani 1 1 d . . . . .
H21A H 0.425918 0.361085 0.625833 0.054 Uiso 1 1 calc R U . . .
H21B H 0.471433 0.402014 0.695900 0.054 Uiso 1 1 calc R U . . .
H21C H 0.391490 0.399137 0.667527 0.054 Uiso 1 1 calc R U . . .
C22 C 0.21880(11) 0.10016(16) 0.58541(11) 0.0145(4) Uani 1 1 d . . . . .
C23 C 0.15790(12) 0.07672(17) 0.58556(12) 0.0171(4) Uani 1 1 d . . . . .
C24 C 0.09767(13) 0.10385(19) 0.53402(13) 0.0210(4) Uani 1 1 d . . . . .
H24 H 0.056581 0.088008 0.533825 0.025 Uiso 1 1 calc R U . . .
C25 C 0.09554(13) 0.15331(18) 0.48281(13) 0.0216(5) Uani 1 1 d . . . . .
C26 C 0.15612(13) 0.17500(19) 0.48307(13) 0.0225(5) Uani 1 1 d . . . . .
H26 H 0.155379 0.208576 0.448385 0.027 Uiso 1 1 calc R U . . .
C27 C 0.21797(12) 0.14853(17) 0.53316(12) 0.0174(4) Uani 1 1 d . . . . .
C28 C 0.15733(14) 0.0203(2) 0.63891(13) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.201574 0.027472 0.678296 0.028 Uiso 1 1 calc R U . . .
C29 C 0.14979(19) -0.0757(2) 0.61875(19) 0.0343(7) Uani 1 1 d . . . . .
H29A H 0.108881 -0.083211 0.577732 0.051 Uiso 1 1 calc R U . . .
H29B H 0.146794 -0.111655 0.652230 0.051 Uiso 1 1 calc R U . . .
H29C H 0.188846 -0.093959 0.613355 0.051 Uiso 1 1 calc R U . . .
C2 C 0.28490(11) 0.07707(15) 0.64155(11) 0.0140(4) Uani 1 1 d . . . . .
C30 C 0.10198(19) 0.0457(3) 0.65678(19) 0.0378(8) Uani 1 1 d . . . . .
H30A H 0.058069 0.031269 0.620856 0.057 Uiso 1 1 calc R U . . .
H30B H 0.104242 0.108706 0.665398 0.057 Uiso 1 1 calc R U . . .
H30C H 0.108152 0.013523 0.695559 0.057 Uiso 1 1 calc R U . . .
C34 C 0.28286(13) 0.1662(2) 0.52919(13) 0.0240(5) Uani 1 1 d . . . . .
H34 H 0.319775 0.171975 0.574435 0.029 Uiso 1 1 calc R U . . .
C35 C 0.29971(17) 0.0879(3) 0.49784(16) 0.0348(7) Uani 1 1 d . . . . .
H35A H 0.263828 0.079925 0.453600 0.052 Uiso 1 1 calc R U . . .
H35B H 0.303778 0.034983 0.523166 0.052 Uiso 1 1 calc R U . . .
H35C H 0.342273 0.098851 0.496766 0.052 Uiso 1 1 calc R U . . .
C36 C 0.28193(18) 0.2495(3) 0.49286(17) 0.0361(8) Uani 1 1 d . . . . .
H36A H 0.250472 0.242443 0.446863 0.054 Uiso 1 1 calc R U . . .
H36B H 0.327068 0.260871 0.497772 0.054 Uiso 1 1 calc R U . . .
H36C H 0.267650 0.298752 0.510574 0.054 Uiso 1 1 calc R U . . .
C50 C 0.2205(2) 0.2336(3) 0.77948(18) 0.0379(8) Uani 1 1 d . . . . .
H50 H 0.234066 0.174170 0.771900 0.046 Uiso 1 1 calc R U . C 5
C51 C 0.1555(2) 0.2577(3) 0.7711(2) 0.0434(9) Uani 1 1 d . . . . .
H51 H 0.115467 0.218488 0.756084 0.052 Uiso 1 1 calc R U . D 5
C52 C 0.1592(2) 0.3445(3) 0.7919(2) 0.0435(9) Uani 1 1 d . . . . .
H52 H 0.122067 0.377668 0.794563 0.052 Uiso 1 1 calc R U . E 5
C53 C 0.2259(2) 0.3749(4) 0.81376(19) 0.0468(10) Uani 1 1 d . . . . .
H53 H 0.243605 0.432572 0.834979 0.056 Uiso 1 1 calc R U . F 5
C54 C 0.2646(2) 0.3069(3) 0.80724(17) 0.0423(9) Uani 1 1 d . . . . .
H54 H 0.314327 0.307534 0.822879 0.051 Uiso 1 1 calc R U . G 5
C55 C 0.1520(2) 0.4038(3) 0.60471(18) 0.0376(8) Uani 1 1 d . . . . .
H55 H 0.150822 0.371288 0.566891 0.045 Uiso 1 1 calc R U . H 5
C56 C 0.0970(2) 0.4154(3) 0.61825(19) 0.0412(8) Uani 1 1 d . . . . .
H56 H 0.050625 0.391922 0.592075 0.049 Uiso 1 1 calc R U . I 5
C57 C 0.1180(2) 0.4717(3) 0.6723(2) 0.0418(9) Uani 1 1 d . . . . .
H57 H 0.088906 0.494913 0.691025 0.050 Uiso 1 1 calc R U . J 5
C58 C 0.1858(2) 0.4953(2) 0.6920(2) 0.0468(10) Uani 1 1 d . . . . .
H58 H 0.212474 0.538564 0.726579 0.056 Uiso 1 1 calc R U . K 5
C59 C 0.2068(2) 0.4542(2) 0.6497(2) 0.0434(9) Uani 1 1 d . . . . .
H59 H 0.250662 0.463394 0.649031 0.052 Uiso 1 1 calc R U . L 5
C61 C 0.02802(14) 0.1828(2) 0.42957(16) 0.0298(6) Uani 1 1 d . . . . .
H61B H -0.005503 0.141193 0.431429 0.036 Uiso 0.4682(17) 1 calc R U P A 4
H61A H -0.003492 0.132020 0.418555 0.036 Uiso 0.5318(17) 1 calc R U P A 3
C60 C 0.0301(4) 0.2127(6) 0.3638(3) 0.0331(15) Uani 0.5318(17) 1 d . . P A 3
H60A H 0.049495 0.165602 0.349094 0.050 Uiso 0.5318(17) 1 calc R U P A 3
H60B H 0.057740 0.265394 0.372270 0.050 Uiso 0.5318(17) 1 calc R U P A 3
H60C H -0.015612 0.225077 0.330313 0.050 Uiso 0.5318(17) 1 calc R U P A 3
C62 C -0.0016(7) 0.2551(9) 0.4482(8) 0.032(2) Uani 0.5318(17) 1 d . . P A 3
H62A H 0.029107 0.305179 0.461188 0.049 Uiso 0.5318(17) 1 calc R U P A 3
H62B H -0.009663 0.237200 0.484490 0.049 Uiso 0.5318(17) 1 calc R U P A 3
H62C H -0.044330 0.271734 0.411369 0.049 Uiso 0.5318(17) 1 calc R U P A 3
C63 C 0.0114(9) 0.2751(11) 0.4506(11) 0.045(4) Uani 0.4682(17) 1 d . . P A 4
H63A H 0.042706 0.319226 0.449827 0.067 Uiso 0.4682(17) 1 calc R U P A 4
H63B H 0.015942 0.270774 0.494514 0.067 Uiso 0.4682(17) 1 calc R U P A 4
H63C H -0.034711 0.292050 0.420535 0.067 Uiso 0.4682(17) 1 calc R U P A 4
C64 C 0.0207(5) 0.1751(8) 0.3662(4) 0.0379(19) Uani 0.4682(17) 1 d . . P A 4
H64A H 0.049576 0.218136 0.359903 0.057 Uiso 0.4682(17) 1 calc R U P A 4
H64B H -0.026233 0.185817 0.334899 0.057 Uiso 0.4682(17) 1 calc R U P A 4
H64C H 0.033694 0.116085 0.359903 0.057 Uiso 0.4682(17) 1 calc R U P A 4
W1 W 0.18350(2) 0.34666(2) 0.70574(2) 0.01957(4) Uani 0.9578(7) 1 d . . P M 5
Sn1 Sn 0.26048(2) 0.26147(2) 0.66747(2) 0.01667(5) Uani 0.9578(7) 1 d . . P M 5
W2 W 0.2031(2) 0.3614(2) 0.71776(18) 0.01957(4) Uani 0.0422(7) 1 d . . P M 6
Sn2 Sn 0.2791(3) 0.2829(3) 0.6619(2) 0.01667(5) Uani 0.0422(7) 1 d . . P M 6
C70 C 0.5274(5) 0.4886(7) 0.9067(5) 0.0338(6) Uani 0.507(15) 1 d . . P B 7
H70A H 0.508078 0.517676 0.864431 0.051 Uiso 0.507(15) 1 calc R U P B 7
H70B H 0.566701 0.454373 0.912396 0.051 Uiso 0.507(15) 1 calc R U P B 7
H70C H 0.540893 0.532616 0.940993 0.051 Uiso 0.507(15) 1 calc R U P B 7
C71 C 0.4188(4) 0.4652(5) 0.9137(4) 0.0276(15) Uani 0.507(15) 1 d . . P B 7
H71A H 0.387683 0.490860 0.871980 0.041 Uiso 0.507(15) 1 calc R U P B 7
H71B H 0.432572 0.510025 0.947515 0.041 Uiso 0.507(15) 1 calc R U P B 7
H71C H 0.396416 0.417210 0.924163 0.041 Uiso 0.507(15) 1 calc R U P B 7
C72 C 0.5131(5) 0.5055(6) 0.8870(5) 0.0363(7) Uani 0.493(15) 1 d . . P B 8
H72A H 0.549789 0.479542 0.880891 0.054 Uiso 0.493(15) 1 calc R U P B 8
H72B H 0.531035 0.551410 0.919976 0.054 Uiso 0.493(15) 1 calc R U P B 8
H72C H 0.479843 0.530792 0.846033 0.054 Uiso 0.493(15) 1 calc R U P B 8
C73 C 0.4128(5) 0.4833(7) 0.8971(5) 0.0358(7) Uani 0.493(15) 1 d . . P B 8
H73A H 0.391400 0.505155 0.852547 0.054 Uiso 0.493(15) 1 calc R U P B 8
H73B H 0.424469 0.532629 0.927239 0.054 Uiso 0.493(15) 1 calc R U P B 8
H73C H 0.381649 0.444329 0.903607 0.054 Uiso 0.493(15) 1 calc R U P B 8
H100 H 0.278(2) 0.305(3) 0.615(2) 0.041(13) Uiso 1 1 d . . . . .
H101 H 0.121(3) 0.285(3) 0.661(2) 0.045(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_8 C1_8 1.353(9) . ?
O1_8 Al1 1.718(10) . ?
C1_8 C3_8 1.545(9) . ?
C1_8 C2_8 1.556(9) . ?
C1_8 C4_8 1.570(9) . ?
C2_8 F2_8 1.311(10) . ?
C2_8 F1_8 1.333(10) . ?
C2_8 F3_8 1.342(9) . ?
C3_8 F4_8 1.291(8) . ?
C3_8 F5_8 1.361(9) . ?
C3_8 F6_8 1.379(8) . ?
C4_8 F9_8 1.327(11) . ?
C4_8 F7_8 1.337(10) . ?
C4_8 F8_8 1.348(10) . ?
O1_7 C1_7 1.347(9) . ?
O1_7 Al1 1.728(9) . ?
C1_7 C2_7 1.546(9) . ?
C1_7 C4_7 1.554(9) . ?
C1_7 C3_7 1.571(10) . ?
C2_7 F1_7 1.335(10) . ?
C2_7 F3_7 1.344(8) . ?
C2_7 F2_7 1.357(8) . ?
C3_7 F6_7 1.343(10) . ?
C3_7 F4_7 1.345(10) . ?
C3_7 F5_7 1.350(10) . ?
C4_7 F7_7 1.328(9) . ?
C4_7 F8_7 1.337(8) . ?
C4_7 F9_7 1.338(9) . ?
O1_6 C1_6 1.346(10) . ?
O1_6 Al1 1.810(8) . ?
C1_6 C2_6 1.531(10) . ?
C1_6 C4_6 1.564(10) . ?
C1_6 C3_6 1.637(10) . ?
C2_6 F2_6 1.373(9) . ?
C2_6 F3_6 1.394(9) . ?
C2_6 F1_6 1.534(9) . ?
C3_6 F4_6 1.268(9) . ?
C3_6 F5_6 1.421(10) . ?
C3_6 F6_6 1.436(9) . ?
C4_6 F7_6 1.343(10) . ?
C4_6 F9_6 1.387(9) . ?
C4_6 F8_6 1.440(9) . ?
O1_5 C1_5 1.352(8) . ?
O1_5 Al1 1.651(8) . ?
C1_5 C4_5 1.527(8) . ?
C1_5 C2_5 1.551(9) . ?
C1_5 C3_5 1.551(9) . ?
C2_5 F1_5 1.269(10) . ?
C2_5 F2_5 1.352(8) . ?
C2_5 F3_5 1.474(10) . ?
C3_5 F5_5 1.306(8) . ?
C3_5 F6_5 1.338(9) . ?
C3_5 F4_5 1.411(11) . ?
C4_5 F7_5 1.298(8) . ?
C4_5 F8_5 1.337(6) . ?
C4_5 F9_5 1.445(8) . ?
O1_4 C1_4 1.346(9) . ?
O1_4 Al1 1.767(5) . ?
C1_4 C3_4 1.544(9) . ?
C1_4 C2_4 1.555(9) . ?
C1_4 C4_4 1.557(9) . ?
C2_4 F3_4 1.328(9) . ?
C2_4 F1_4 1.338(8) . ?
C2_4 F2_4 1.350(8) . ?
C3_4 F5_4 1.336(8) . ?
C3_4 F4_4 1.342(10) . ?
C3_4 F6_4 1.353(10) . ?
C4_4 F9_4 1.318(8) . ?
C4_4 F8_4 1.334(8) . ?
C4_4 F7_4 1.341(8) . ?
O1_3 C1_3 1.350(8) . ?
O1_3 Al1 1.674(4) . ?
C1_3 C3_3 1.548(9) . ?
C1_3 C2_3 1.548(9) . ?
C1_3 C4_3 1.561(9) . ?
C2_3 F3_3 1.331(8) . ?
C2_3 F2_3 1.333(9) . ?
C2_3 F1_3 1.339(9) . ?
C3_3 F6_3 1.333(8) . ?
C3_3 F4_3 1.341(8) . ?
C3_3 F5_3 1.348(8) . ?
C4_3 F8_3 1.321(8) . ?
C4_3 F9_3 1.327(10) . ?
C4_3 F7_3 1.335(9) . ?
O1_2 C1_2 1.355(8) . ?
O1_2 Al1 1.717(4) . ?
C1_2 C4_2 1.545(9) . ?
C1_2 C3_2 1.545(9) . ?
C1_2 C2_2 1.570(9) . ?
C2_2 F1_2 1.291(9) . ?
C2_2 F3_2 1.298(10) . ?
C2_2 F2_2 1.368(8) . ?
C3_2 F5_2 1.342(8) . ?
C3_2 F6_2 1.347(8) . ?
C3_2 F4_2 1.417(9) . ?
C4_2 F8_2 1.358(8) . ?
C4_2 F9_2 1.361(8) . ?
C4_2 F7_2 1.364(8) . ?
O1_1 C1_1 1.343(9) . ?
O1_1 Al1 1.767(4) . ?
C1_1 C2_1 1.546(9) . ?
C1_1 C3_1 1.549(9) . ?
C1_1 C4_1 1.552(10) . ?
C2_1 F1_1 1.314(9) . ?
C2_1 F3_1 1.314(8) . ?
C2_1 F2_1 1.351(8) . ?
C3_1 F6_1 1.293(10) . ?
C3_1 F4_1 1.304(7) . ?
C3_1 F5_1 1.335(7) . ?
C4_1 F8_1 1.328(9) . ?
C4_1 F7_1 1.339(9) . ?
C4_1 F9_1 1.341(8) . ?
C1 C2 1.403(3) . ?
C1 C6 1.403(3) . ?
C1 Sn1 2.144(2) . ?
C1 Sn2 2.296(5) . ?
C3 C2 1.394(3) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(3) . ?
C7 C8 1.414(4) . ?
C7 C12 1.415(4) . ?
C8 C9 1.395(4) . ?
C8 C13 1.525(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 C16 1.521(4) . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C19 1.526(4) . ?
C14 C13 1.536(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 C15 1.534(5) . ?
C13 H13 1.0000 . ?
C16 C70 1.435(8) . ?
C16 C71 1.467(8) . ?
C16 C73 1.569(11) . ?
C16 C72 1.600(9) . ?
C16 H16B 1.0000 . ?
C16 H16A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C21 1.531(4) . ?
C19 C20 1.539(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.413(3) . ?
C22 C27 1.415(3) . ?
C22 C2 1.499(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.516(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C61 1.518(4) . ?
C26 C27 1.400(4) . ?
C26 H26 0.9500 . ?
C27 C34 1.523(4) . ?
C28 C29 1.527(5) . ?
C28 C30 1.528(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C36 1.523(4) . ?
C34 C35 1.536(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C50 C51 1.425(6) . ?
C50 C54 1.437(6) . ?
C50 W1 2.304(4) . ?
C50 W2 2.348(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.402(7) . ?
C51 W1 2.330(4) . ?
C51 W2 2.530(5) . ?
C51 H51 1.0000 . ?
C52 C53 1.417(6) . ?
C52 W1 2.305(3) . ?
C52 W2 2.359(5) . ?
C52 H52 1.0000 . ?
C53 C54 1.406(6) . ?
C53 W2 2.059(5) . ?
C53 W1 2.282(4) . ?
C53 H53 1.0000 . ?
C54 W2 2.072(5) . ?
C54 W1 2.304(4) . ?
C54 H54 1.0000 . ?
C55 C56 1.416(5) . ?
C55 C59 1.419(7) . ?
C55 W1 2.294(3) . ?
C55 W2 2.425(5) . ?
C55 H55 1.0000 . ?
C56 C57 1.415(6) . ?
C56 W1 2.319(4) . ?
C56 W2 2.576(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.417(6) . ?
C57 W1 2.317(4) . ?
C57 W2 2.398(5) . ?
C57 H57 1.0000 . ?
C58 C59 1.419(6) . ?
C58 W2 2.119(5) . ?
C58 W1 2.299(4) . ?
C58 H58 1.0000 . ?
C59 W2 2.156(5) . ?
C59 W1 2.302(4) . ?
C59 H59 1.0000 . ?
C61 C64 1.410(10) . ?
C61 C62 1.455(17) . ?
C61 C63 1.59(2) . ?
C61 C60 1.617(8) . ?
C61 H61B 1.0000 . ?
C61 H61A 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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 . ?
W1 Sn1 2.6220(2) . ?
W1 H101 1.62(5) . ?
Sn1 H100 1.60(5) . ?
W2 Sn2 2.840(5) . ?
W2 H101 2.07(5) . ?
Sn2 H100 1.14(5) . ?
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 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_8 O1_8 Al1 144.9(9) . . ?
O1_8 C1_8 C3_8 108.2(8) . . ?
O1_8 C1_8 C2_8 111.2(7) . . ?
C3_8 C1_8 C2_8 112.9(7) . . ?
O1_8 C1_8 C4_8 107.3(8) . . ?
C3_8 C1_8 C4_8 109.1(7) . . ?
C2_8 C1_8 C4_8 108.0(7) . . ?
F2_8 C2_8 F1_8 106.2(7) . . ?
F2_8 C2_8 F3_8 108.1(7) . . ?
F1_8 C2_8 F3_8 105.9(7) . . ?
F2_8 C2_8 C1_8 114.8(8) . . ?
F1_8 C2_8 C1_8 110.9(7) . . ?
F3_8 C2_8 C1_8 110.5(6) . . ?
F4_8 C3_8 F5_8 103.7(9) . . ?
F4_8 C3_8 F6_8 114.2(6) . . ?
F5_8 C3_8 F6_8 102.5(8) . . ?
F4_8 C3_8 C1_8 114.2(6) . . ?
F5_8 C3_8 C1_8 113.1(8) . . ?
F6_8 C3_8 C1_8 108.5(6) . . ?
F9_8 C4_8 F7_8 107.9(12) . . ?
F9_8 C4_8 F8_8 108.1(11) . . ?
F7_8 C4_8 F8_8 107.6(9) . . ?
F9_8 C4_8 C1_8 111.1(11) . . ?
F7_8 C4_8 C1_8 108.9(9) . . ?
F8_8 C4_8 C1_8 113.1(8) . . ?
C1_7 O1_7 Al1 150.2(9) . . ?
O1_7 C1_7 C2_7 109.4(7) . . ?
O1_7 C1_7 C4_7 108.9(8) . . ?
C2_7 C1_7 C4_7 108.3(7) . . ?
O1_7 C1_7 C3_7 112.2(8) . . ?
C2_7 C1_7 C3_7 109.0(7) . . ?
C4_7 C1_7 C3_7 109.0(7) . . ?
F1_7 C2_7 F3_7 107.7(8) . . ?
F1_7 C2_7 F2_7 107.1(7) . . ?
F3_7 C2_7 F2_7 106.0(6) . . ?
F1_7 C2_7 C1_7 112.5(7) . . ?
F3_7 C2_7 C1_7 110.8(7) . . ?
F2_7 C2_7 C1_7 112.4(7) . . ?
F6_7 C3_7 F4_7 107.9(8) . . ?
F6_7 C3_7 F5_7 110.8(7) . . ?
F4_7 C3_7 F5_7 113.3(8) . . ?
F6_7 C3_7 C1_7 111.9(7) . . ?
F4_7 C3_7 C1_7 108.0(7) . . ?
F5_7 C3_7 C1_7 104.9(8) . . ?
F7_7 C4_7 F8_7 108.7(7) . . ?
F7_7 C4_7 F9_7 106.4(10) . . ?
F8_7 C4_7 F9_7 106.2(9) . . ?
F7_7 C4_7 C1_7 111.7(8) . . ?
F8_7 C4_7 C1_7 112.4(7) . . ?
F9_7 C4_7 C1_7 111.1(8) . . ?
C1_6 O1_6 Al1 147.1(7) . . ?
O1_6 C1_6 C2_6 112.9(7) . . ?
O1_6 C1_6 C4_6 108.8(8) . . ?
C2_6 C1_6 C4_6 107.4(7) . . ?
O1_6 C1_6 C3_6 105.6(7) . . ?
C2_6 C1_6 C3_6 111.4(7) . . ?
C4_6 C1_6 C3_6 110.8(7) . . ?
F2_6 C2_6 F3_6 99.3(7) . . ?
F2_6 C2_6 C1_6 111.1(7) . . ?
F3_6 C2_6 C1_6 107.2(7) . . ?
F2_6 C2_6 F1_6 116.4(7) . . ?
F3_6 C2_6 F1_6 114.0(7) . . ?
C1_6 C2_6 F1_6 108.2(6) . . ?
F4_6 C3_6 F5_6 136.1(10) . . ?
F4_6 C3_6 F6_6 100.6(7) . . ?
F5_6 C3_6 F6_6 113.8(8) . . ?
F4_6 C3_6 C1_6 103.3(7) . . ?
F5_6 C3_6 C1_6 97.0(8) . . ?
F6_6 C3_6 C1_6 99.8(7) . . ?
F7_6 C4_6 F9_6 123.0(10) . . ?
F7_6 C4_6 F8_6 120.9(9) . . ?
F9_6 C4_6 F8_6 95.8(7) . . ?
F7_6 C4_6 C1_6 105.7(7) . . ?
F9_6 C4_6 C1_6 106.8(7) . . ?
F8_6 C4_6 C1_6 102.5(6) . . ?
C1_5 O1_5 Al1 151.1(8) . . ?
O1_5 C1_5 C4_5 112.3(6) . . ?
O1_5 C1_5 C2_5 105.7(7) . . ?
C4_5 C1_5 C2_5 109.5(6) . . ?
O1_5 C1_5 C3_5 113.2(6) . . ?
C4_5 C1_5 C3_5 106.9(6) . . ?
C2_5 C1_5 C3_5 109.1(7) . . ?
F1_5 C2_5 F2_5 111.1(8) . . ?
F1_5 C2_5 F3_5 103.3(8) . . ?
F2_5 C2_5 F3_5 108.5(7) . . ?
F1_5 C2_5 C1_5 115.5(7) . . ?
F2_5 C2_5 C1_5 112.2(6) . . ?
F3_5 C2_5 C1_5 105.5(7) . . ?
F5_5 C3_5 F6_5 117.6(7) . . ?
F5_5 C3_5 F4_5 97.6(8) . . ?
F6_5 C3_5 F4_5 112.9(8) . . ?
F5_5 C3_5 C1_5 111.4(6) . . ?
F6_5 C3_5 C1_5 111.3(7) . . ?
F4_5 C3_5 C1_5 104.5(7) . . ?
F7_5 C4_5 F8_5 110.0(6) . . ?
F7_5 C4_5 F9_5 111.1(6) . . ?
F8_5 C4_5 F9_5 105.5(5) . . ?
F7_5 C4_5 C1_5 113.1(5) . . ?
F8_5 C4_5 C1_5 117.0(5) . . ?
F9_5 C4_5 C1_5 99.4(5) . . ?
C1_4 O1_4 Al1 150.9(5) . . ?
O1_4 C1_4 C3_4 110.9(7) . . ?
O1_4 C1_4 C2_4 107.2(6) . . ?
C3_4 C1_4 C2_4 109.8(7) . . ?
O1_4 C1_4 C4_4 109.9(6) . . ?
C3_4 C1_4 C4_4 110.2(6) . . ?
C2_4 C1_4 C4_4 108.8(6) . . ?
F3_4 C2_4 F1_4 106.4(7) . . ?
F3_4 C2_4 F2_4 108.0(6) . . ?
F1_4 C2_4 F2_4 107.0(6) . . ?
F3_4 C2_4 C1_4 111.5(6) . . ?
F1_4 C2_4 C1_4 110.8(6) . . ?
F2_4 C2_4 C1_4 112.7(7) . . ?
F5_4 C3_4 F4_4 110.6(9) . . ?
F5_4 C3_4 F6_4 106.1(8) . . ?
F4_4 C3_4 F6_4 106.1(8) . . ?
F5_4 C3_4 C1_4 110.8(7) . . ?
F4_4 C3_4 C1_4 110.6(8) . . ?
F6_4 C3_4 C1_4 112.5(7) . . ?
F9_4 C4_4 F8_4 108.6(7) . . ?
F9_4 C4_4 F7_4 107.3(7) . . ?
F8_4 C4_4 F7_4 105.6(6) . . ?
F9_4 C4_4 C1_4 111.3(6) . . ?
F8_4 C4_4 C1_4 113.3(7) . . ?
F7_4 C4_4 C1_4 110.4(6) . . ?
C1_3 O1_3 Al1 147.9(4) . . ?
O1_3 C1_3 C3_3 111.2(6) . . ?
O1_3 C1_3 C2_3 107.2(6) . . ?
C3_3 C1_3 C2_3 108.9(6) . . ?
O1_3 C1_3 C4_3 112.1(6) . . ?
C3_3 C1_3 C4_3 108.3(7) . . ?
C2_3 C1_3 C4_3 109.0(6) . . ?
F3_3 C2_3 F2_3 108.4(6) . . ?
F3_3 C2_3 F1_3 106.3(7) . . ?
F2_3 C2_3 F1_3 107.2(7) . . ?
F3_3 C2_3 C1_3 110.9(6) . . ?
F2_3 C2_3 C1_3 112.7(7) . . ?
F1_3 C2_3 C1_3 111.0(6) . . ?
F6_3 C3_3 F4_3 108.9(6) . . ?
F6_3 C3_3 F5_3 109.4(6) . . ?
F4_3 C3_3 F5_3 106.3(7) . . ?
F6_3 C3_3 C1_3 112.1(7) . . ?
F4_3 C3_3 C1_3 109.4(5) . . ?
F5_3 C3_3 C1_3 110.5(5) . . ?
F8_3 C4_3 F9_3 107.1(9) . . ?
F8_3 C4_3 F7_3 109.8(7) . . ?
F9_3 C4_3 F7_3 105.3(9) . . ?
F8_3 C4_3 C1_3 113.0(6) . . ?
F9_3 C4_3 C1_3 110.4(8) . . ?
F7_3 C4_3 C1_3 110.9(7) . . ?
C1_2 O1_2 Al1 145.0(4) . . ?
O1_2 C1_2 C4_2 110.2(6) . . ?
O1_2 C1_2 C3_2 112.2(6) . . ?
C4_2 C1_2 C3_2 111.7(6) . . ?
O1_2 C1_2 C2_2 106.5(6) . . ?
C4_2 C1_2 C2_2 108.0(6) . . ?
C3_2 C1_2 C2_2 108.0(6) . . ?
F1_2 C2_2 F3_2 108.6(8) . . ?
F1_2 C2_2 F2_2 106.5(7) . . ?
F3_2 C2_2 F2_2 110.5(8) . . ?
F1_2 C2_2 C1_2 112.0(6) . . ?
F3_2 C2_2 C1_2 109.5(7) . . ?
F2_2 C2_2 C1_2 109.6(7) . . ?
F5_2 C3_2 F6_2 106.3(6) . . ?
F5_2 C3_2 F4_2 109.2(6) . . ?
F6_2 C3_2 F4_2 111.3(6) . . ?
F5_2 C3_2 C1_2 111.8(6) . . ?
F6_2 C3_2 C1_2 112.1(6) . . ?
F4_2 C3_2 C1_2 106.2(5) . . ?
F8_2 C4_2 F9_2 104.6(6) . . ?
F8_2 C4_2 F7_2 108.3(7) . . ?
F9_2 C4_2 F7_2 113.9(6) . . ?
F8_2 C4_2 C1_2 115.0(7) . . ?
F9_2 C4_2 C1_2 107.8(6) . . ?
F7_2 C4_2 C1_2 107.5(6) . . ?
C1_1 O1_1 Al1 147.5(5) . . ?
O1_1 C1_1 C2_1 108.5(6) . . ?
O1_1 C1_1 C3_1 107.0(6) . . ?
C2_1 C1_1 C3_1 109.9(6) . . ?
O1_1 C1_1 C4_1 112.9(7) . . ?
C2_1 C1_1 C4_1 109.1(6) . . ?
C3_1 C1_1 C4_1 109.4(6) . . ?
F1_1 C2_1 F3_1 97.8(8) . . ?
F1_1 C2_1 F2_1 109.0(7) . . ?
F3_1 C2_1 F2_1 108.9(6) . . ?
F1_1 C2_1 C1_1 115.8(8) . . ?
F3_1 C2_1 C1_1 111.7(6) . . ?
F2_1 C2_1 C1_1 112.5(6) . . ?
F6_1 C3_1 F4_1 107.3(7) . . ?
F6_1 C3_1 F5_1 98.4(7) . . ?
F4_1 C3_1 F5_1 110.7(6) . . ?
F6_1 C3_1 C1_1 113.1(8) . . ?
F4_1 C3_1 C1_1 113.6(6) . . ?
F5_1 C3_1 C1_1 112.7(5) . . ?
F8_1 C4_1 F7_1 107.7(6) . . ?
F8_1 C4_1 F9_1 107.9(6) . . ?
F7_1 C4_1 F9_1 106.4(7) . . ?
F8_1 C4_1 C1_1 113.5(7) . . ?
F7_1 C4_1 C1_1 111.6(6) . . ?
F9_1 C4_1 C1_1 109.4(6) . . ?
O1_5 Al1 O1_3 120.0(4) . . ?
O1_5 Al1 O1_2 93.8(3) . . ?
O1_3 Al1 O1_2 108.8(2) . . ?
O1_5 Al1 O1_7 109.3(5) . . ?
O1_3 Al1 O1_7 109.1(4) . . ?
O1_2 Al1 O1_7 115.4(3) . . ?
O1_8 Al1 O1_1 107.2(3) . . ?
O1_8 Al1 O1_4 110.1(4) . . ?
O1_1 Al1 O1_4 103.1(3) . . ?
O1_8 Al1 O1_6 109.3(5) . . ?
O1_1 Al1 O1_6 125.7(3) . . ?
O1_4 Al1 O1_6 100.4(4) . . ?
C2 C1 C6 121.5(2) . . ?
C2 C1 Sn1 113.00(16) . . ?
C6 C1 Sn1 125.22(17) . . ?
C2 C1 Sn2 117.34(19) . . ?
C6 C1 Sn2 117.7(2) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 123.3(2) . . ?
C1 C6 C7 118.5(2) . . ?
C8 C7 C12 120.1(2) . . ?
C8 C7 C6 120.9(2) . . ?
C12 C7 C6 118.9(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 119.6(2) . . ?
C7 C8 C13 122.0(2) . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 C16 118.7(3) . . ?
C11 C10 C16 122.9(3) . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C19 120.1(2) . . ?
C7 C12 C19 120.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 C15 110.0(3) . . ?
C8 C13 C14 113.4(3) . . ?
C15 C13 C14 109.7(3) . . ?
C8 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C70 C16 C71 122.0(6) . . ?
C70 C16 C10 116.1(4) . . ?
C71 C16 C10 110.1(4) . . ?
C10 C16 C73 109.5(5) . . ?
C10 C16 C72 112.2(4) . . ?
C73 C16 C72 97.9(7) . . ?
C10 C16 H16B 112.1 . . ?
C73 C16 H16B 112.1 . . ?
C72 C16 H16B 112.1 . . ?
C70 C16 H16A 101.6 . . ?
C71 C16 H16A 101.6 . . ?
C10 C16 H16A 101.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C19 C21 114.7(3) . . ?
C12 C19 C20 109.7(2) . . ?
C21 C19 C20 109.8(3) . . ?
C12 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.2(2) . . ?
C23 C22 C2 120.5(2) . . ?
C27 C22 C2 119.3(2) . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C28 120.3(2) . . ?
C22 C23 C28 121.2(2) . . ?
C25 C24 C23 122.4(2) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 C61 119.2(3) . . ?
C26 C25 C61 122.4(3) . . ?
C25 C26 C27 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 118.9(2) . . ?
C26 C27 C34 120.4(2) . . ?
C22 C27 C34 120.5(2) . . ?
C23 C28 C29 109.7(2) . . ?
C23 C28 C30 113.0(3) . . ?
C29 C28 C30 109.8(3) . . ?
C23 C28 H28 108.1 . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C22 123.5(2) . . ?
C1 C2 C22 117.1(2) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C34 C36 114.3(3) . . ?
C27 C34 C35 109.9(2) . . ?
C36 C34 C35 109.4(3) . . ?
C27 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C51 C50 C54 108.0(4) . . ?
C51 C50 W1 73.1(2) . . ?
C54 C50 W1 71.8(2) . . ?
C51 C50 W2 80.2(3) . . ?
C54 C50 W2 60.9(2) . . ?
C51 C50 H50 125.8 . . ?
C54 C50 H50 125.8 . . ?
W1 C50 H50 125.8 . . ?
C52 C51 C50 107.6(4) . . ?
C52 C51 W1 71.4(2) . . ?
C50 C51 W1 71.1(2) . . ?
C52 C51 W2 66.7(2) . . ?
C50 C51 W2 66.1(2) . . ?
C52 C51 H51 126.1 . . ?
C50 C51 H51 126.1 . . ?
W1 C51 H51 126.1 . . ?
C51 C52 C53 108.6(4) . . ?
C51 C52 W1 73.4(2) . . ?
C53 C52 W1 71.1(2) . . ?
C51 C52 W2 80.2(2) . . ?
C53 C52 W2 60.1(2) . . ?
C51 C52 H52 125.6 . . ?
C53 C52 H52 125.6 . . ?
W1 C52 H52 125.6 . . ?
C54 C53 C52 108.7(4) . . ?
C54 C53 W2 70.6(2) . . ?
C52 C53 W2 83.3(3) . . ?
C54 C53 W1 73.0(2) . . ?
C52 C53 W1 72.9(2) . . ?
C54 C53 H53 125.5 . . ?
C52 C53 H53 125.5 . . ?
W1 C53 H53 125.5 . . ?
C53 C54 C50 107.0(4) . . ?
C53 C54 W2 69.6(2) . . ?
C50 C54 W2 81.9(3) . . ?
C53 C54 W1 71.3(2) . . ?
C50 C54 W1 71.8(2) . . ?
C53 C54 H54 126.4 . . ?
C50 C54 H54 126.4 . . ?
W1 C54 H54 126.4 . . ?
C56 C55 C59 108.3(3) . . ?
C56 C55 W1 73.1(2) . . ?
C59 C55 W1 72.3(2) . . ?
C56 C55 W2 79.5(2) . . ?
C59 C55 W2 61.8(2) . . ?
C56 C55 H55 125.7 . . ?
C59 C55 H55 125.7 . . ?
W1 C55 H55 125.7 . . ?
C57 C56 C55 107.8(4) . . ?
C57 C56 W1 72.1(2) . . ?
C55 C56 W1 71.1(2) . . ?
C57 C56 W2 66.7(2) . . ?
C55 C56 W2 67.8(2) . . ?
C57 C56 H56 126.0 . . ?
C55 C56 H56 126.0 . . ?
W1 C56 H56 126.0 . . ?
C56 C57 C58 108.1(3) . . ?
C56 C57 W1 72.3(2) . . ?
C58 C57 W1 71.4(2) . . ?
C56 C57 W2 80.5(2) . . ?
C58 C57 W2 61.3(2) . . ?
C56 C57 H57 125.8 . . ?
C58 C57 H57 125.8 . . ?
W1 C57 H57 125.8 . . ?
C57 C58 C59 108.1(4) . . ?
C57 C58 W2 82.8(3) . . ?
C59 C58 W2 72.0(2) . . ?
C57 C58 W1 72.8(2) . . ?
C59 C58 W1 72.1(2) . . ?
C57 C58 H58 125.8 . . ?
C59 C58 H58 125.8 . . ?
W1 C58 H58 125.8 . . ?
C55 C59 C58 107.6(4) . . ?
C55 C59 W2 82.7(3) . . ?
C58 C59 W2 69.2(3) . . ?
C55 C59 W1 71.7(2) . . ?
C58 C59 W1 71.9(2) . . ?
C55 C59 H59 126.1 . . ?
C58 C59 H59 126.1 . . ?
W1 C59 H59 126.1 . . ?
C64 C61 C25 114.9(5) . . ?
C62 C61 C25 113.8(7) . . ?
C64 C61 C63 117.6(10) . . ?
C25 C61 C63 107.3(7) . . ?
C62 C61 C60 106.4(7) . . ?
C25 C61 C60 113.8(4) . . ?
C64 C61 H61B 105.3 . . ?
C25 C61 H61B 105.3 . . ?
C63 C61 H61B 105.3 . . ?
C62 C61 H61A 107.5 . . ?
C25 C61 H61A 107.5 . . ?
C60 C61 H61A 107.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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 . . ?
C53 W1 C55 146.37(18) . . ?
C53 W1 C58 86.67(19) . . ?
C55 W1 C58 59.79(16) . . ?
C53 W1 C59 113.63(19) . . ?
C55 W1 C59 35.96(17) . . ?
C58 W1 C59 35.92(15) . . ?
C53 W1 C54 35.72(16) . . ?
C55 W1 C54 151.29(15) . . ?
C58 W1 C54 110.24(18) . . ?
C59 W1 C54 119.43(17) . . ?
C53 W1 C50 59.77(18) . . ?
C55 W1 C50 152.21(14) . . ?
C58 W1 C50 145.25(17) . . ?
C59 W1 C50 149.26(15) . . ?
C54 W1 C50 36.34(16) . . ?
C53 W1 C52 35.99(16) . . ?
C55 W1 C52 144.25(14) . . ?
C58 W1 C52 99.44(17) . . ?
C59 W1 C52 135.07(16) . . ?
C54 W1 C52 59.74(15) . . ?
C50 W1 C52 59.36(15) . . ?
C53 W1 C57 95.32(17) . . ?
C55 W1 C57 59.50(13) . . ?
C58 W1 C57 35.75(16) . . ?
C59 W1 C57 59.62(15) . . ?
C54 W1 C57 129.94(15) . . ?
C50 W1 C57 145.55(14) . . ?
C52 W1 C57 86.39(16) . . ?
C53 W1 C56 129.64(16) . . ?
C55 W1 C56 35.75(14) . . ?
C58 W1 C56 59.52(17) . . ?
C59 W1 C56 59.65(17) . . ?
C54 W1 C56 165.25(15) . . ?
C50 W1 C56 149.66(16) . . ?
C52 W1 C56 109.47(15) . . ?
C57 W1 C56 35.54(14) . . ?
C53 W1 C51 59.50(18) . . ?
C55 W1 C51 147.42(16) . . ?
C58 W1 C51 134.23(17) . . ?
C59 W1 C51 170.15(15) . . ?
C54 W1 C51 59.97(16) . . ?
C50 W1 C51 35.82(15) . . ?
C52 W1 C51 35.21(16) . . ?
C57 W1 C51 112.45(16) . . ?
C56 W1 C51 118.06(16) . . ?
C53 W1 Sn1 117.48(12) . . ?
C55 W1 Sn1 77.42(9) . . ?
C58 W1 Sn1 112.57(12) . . ?
C59 W1 Sn1 78.85(9) . . ?
C54 W1 Sn1 83.33(11) . . ?
C50 W1 Sn1 79.18(9) . . ?
C52 W1 Sn1 137.98(12) . . ?
C57 W1 Sn1 135.27(11) . . ?
C56 W1 Sn1 110.01(10) . . ?
C51 W1 Sn1 110.34(11) . . ?
C53 W1 H101 128.6(18) . . ?
C55 W1 H101 77.9(18) . . ?
C58 W1 H101 123.7(18) . . ?
C59 W1 H101 113.9(18) . . ?
C54 W1 H101 123.6(18) . . ?
C50 W1 H101 87.3(18) . . ?
C52 W1 H101 94.3(18) . . ?
C57 W1 H101 92.1(18) . . ?
C56 W1 H101 64.4(18) . . ?
C51 W1 H101 70.7(18) . . ?
Sn1 W1 H101 90.0(18) . . ?
C1 Sn1 W1 138.64(6) . . ?
C1 Sn1 H100 101.8(18) . . ?
W1 Sn1 H100 119.5(18) . . ?
C53 W2 C54 39.8(2) . . ?
C53 W2 C58 97.6(3) . . ?
C54 W2 C58 128.6(3) . . ?
C53 W2 C59 131.1(3) . . ?
C54 W2 C59 140.4(3) . . ?
C58 W2 C59 38.76(18) . . ?
C53 W2 C50 62.1(2) . . ?
C54 W2 C50 37.28(18) . . ?
C58 W2 C50 159.1(2) . . ?
C59 W2 C50 160.9(2) . . ?
C53 W2 C52 36.63(18) . . ?
C54 W2 C52 62.01(18) . . ?
C58 W2 C52 103.2(2) . . ?
C59 W2 C52 141.1(2) . . ?
C50 W2 C52 58.00(17) . . ?
C53 W2 C57 99.1(2) . . ?
C54 W2 C57 138.9(2) . . ?
C58 W2 C57 35.90(18) . . ?
C59 W2 C57 60.29(17) . . ?
C50 W2 C57 136.9(2) . . ?
C52 W2 C57 83.39(19) . . ?
C53 W2 C55 155.2(2) . . ?
C54 W2 C55 164.1(2) . . ?
C58 W2 C55 60.05(19) . . ?
C59 W2 C55 35.47(18) . . ?
C50 W2 C55 138.5(2) . . ?
C52 W2 C55 132.4(2) . . ?
C57 W2 C55 56.64(15) . . ?
C53 W2 C51 58.8(2) . . ?
C54 W2 C51 59.43(18) . . ?
C58 W2 C51 132.9(2) . . ?
C59 W2 C51 159.9(3) . . ?
C50 W2 C51 33.71(15) . . ?
C52 W2 C51 33.09(16) . . ?
C57 W2 C51 103.2(2) . . ?
C55 W2 C51 127.2(2) . . ?
C53 W2 C56 127.5(2) . . ?
C54 W2 C56 161.0(2) . . ?
C58 W2 C56 57.48(19) . . ?
C59 W2 C56 57.30(18) . . ?
C50 W2 C56 129.9(2) . . ?
C52 W2 C56 99.7(2) . . ?
C57 W2 C56 32.80(14) . . ?
C55 W2 C56 32.72(14) . . ?
C51 W2 C56 102.6(2) . . ?
C53 W2 Sn2 129.5(2) . . ?
C54 W2 Sn2 91.56(19) . . ?
C58 W2 Sn2 110.5(2) . . ?
C59 W2 Sn2 73.04(17) . . ?
C50 W2 Sn2 87.83(17) . . ?
C52 W2 Sn2 145.8(2) . . ?
C57 W2 Sn2 128.20(19) . . ?
C55 W2 Sn2 72.56(15) . . ?
C51 W2 Sn2 115.83(19) . . ?
C56 W2 Sn2 102.94(17) . . ?
C53 W2 H101 117.2(15) . . ?
C54 W2 H101 113.8(14) . . ?
C58 W2 H101 111.8(14) . . ?
C59 W2 H101 102.9(14) . . ?
C50 W2 H101 76.8(14) . . ?
C52 W2 H101 82.0(14) . . ?
C57 W2 H101 79.7(14) . . ?
C55 W2 H101 67.5(14) . . ?
C51 W2 H101 60.6(14) . . ?
C56 W2 H101 54.7(14) . . ?
Sn2 W2 H101 90.6(14) . . ?
C1 Sn2 W2 119.4(2) . . ?
C1 Sn2 H100 112(3) . . ?
W2 Sn2 H100 125(3) . . ?
C16 C70 H70A 109.5 . . ?
C16 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C16 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C16 C71 H71A 109.5 . . ?
C16 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C16 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C16 C72 H72A 109.5 . . ?
C16 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C16 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C16 C73 H73A 109.5 . . ?
C16 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C16 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

_refine_diff_density_max         2.928
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.142



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

data_MW120_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2142083'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C16 Al F36 O4), 2(C56 H73 Sn Zr2), 2(C6 H4 F2), C5 H12'
_chemical_formula_sum            'C161 H166 Al2 F76 O8 Sn2 Zr4'
_chemical_formula_weight         4329.20

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3131(3)
_cell_length_b                   16.2812(4)
_cell_length_c                   23.9753(6)
_cell_angle_alpha                88.1350(10)
_cell_angle_beta                 81.3650(10)
_cell_angle_gamma                84.3120(10)
_cell_volume                     4343.78(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9123
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      34.40

_exptl_crystal_description       blocks
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             2166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            164064
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         34.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             35825
_reflns_number_gt                31309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+7.1954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35825
_refine_ls_number_parameters     1340
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.827
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.16580(2) 0.85461(2) 0.81269(2) 0.01223(3) Uani 1 1 d . . . . .
Al1 Al 0.39620(4) 0.82008(3) 0.33500(2) 0.01433(7) Uani 1 1 d . . . . .
O1 O 0.37323(11) 0.83697(7) 0.26567(5) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.04699(11) 0.58188(7) 0.79436(5) 0.01140(18) Uani 1 1 d . . . . .
O2 O 0.30159(10) 0.88534(6) 0.38083(5) 0.01888(18) Uani 1 1 d . . . . .
Zr2 Zr 0.26046(2) 0.78386(2) 0.67189(2) 0.01141(3) Uani 1 1 d . . . . .
C2 C 0.06272(11) 0.53645(7) 0.84465(5) 0.01221(19) Uani 1 1 d . . . . .
O3 O 0.36960(11) 0.71963(6) 0.35283(5) 0.02016(19) Uani 1 1 d . . . . .
C3 C 0.01051(13) 0.46200(8) 0.85592(6) 0.0166(2) Uani 1 1 d . . . . .
H3 H 0.021000 0.431673 0.889634 0.020 Uiso 1 1 calc R U . . .
O4 O 0.54211(10) 0.83761(7) 0.34138(5) 0.01941(18) Uani 1 1 d . . . . .
C4 C -0.05651(14) 0.43200(9) 0.81826(6) 0.0200(2) Uani 1 1 d . . . . .
H4 H -0.089169 0.380500 0.825544 0.024 Uiso 1 1 calc R U . . .
C5 C -0.07535(14) 0.47772(9) 0.77006(6) 0.0186(2) Uani 1 1 d . . . . .
H5 H -0.122891 0.457762 0.744934 0.022 Uiso 1 1 calc R U . . .
C6 C -0.02545(12) 0.55300(8) 0.75769(5) 0.0135(2) Uani 1 1 d . . . . .
C7 C -0.05918(11) 0.59880(8) 0.70637(5) 0.01298(19) Uani 1 1 d . . . . .
C8 C -0.15814(12) 0.65984(8) 0.71259(5) 0.0145(2) Uani 1 1 d . . . . .
C9 C -0.20151(12) 0.69295(9) 0.66411(6) 0.0157(2) Uani 1 1 d . . . . .
H9 H -0.268083 0.733832 0.668129 0.019 Uiso 1 1 calc R U . . .
C10 C -0.15001(12) 0.66779(8) 0.61011(5) 0.0154(2) Uani 1 1 d . . . . .
C11 C -0.05145(12) 0.60840(8) 0.60502(5) 0.0158(2) Uani 1 1 d . . . . .
H11 H -0.015013 0.591232 0.568425 0.019 Uiso 1 1 calc R U . . .
C12 C -0.00444(12) 0.57326(8) 0.65207(5) 0.0142(2) Uani 1 1 d . . . . .
C13 C -0.22113(13) 0.68641(10) 0.77093(6) 0.0208(3) Uani 1 1 d . . . . .
H13 H -0.159304 0.682758 0.796885 0.025 Uiso 1 1 calc R U . . .
C14 C -0.31590(17) 0.62765(13) 0.79407(9) 0.0350(4) Uani 1 1 d . . . . .
H14A H -0.373591 0.626135 0.767531 0.053 Uiso 1 1 calc R U . . .
H14B H -0.358178 0.647273 0.830611 0.053 Uiso 1 1 calc R U . . .
H14C H -0.276355 0.572065 0.798829 0.053 Uiso 1 1 calc R U . . .
C16 C -0.20036(13) 0.70538(9) 0.55870(6) 0.0183(2) Uani 1 1 d . . . . .
H16 H -0.267259 0.747941 0.572656 0.022 Uiso 1 1 calc R U . . .
C15 C -0.28084(14) 0.77532(11) 0.77200(7) 0.0238(3) Uani 1 1 d . . . . .
H15A H -0.222842 0.812474 0.753936 0.036 Uiso 1 1 calc R U . . .
H15B H -0.307801 0.791645 0.811188 0.036 Uiso 1 1 calc R U . . .
H15C H -0.350020 0.778611 0.751570 0.036 Uiso 1 1 calc R U . . .
C19 C 0.10033(13) 0.50615(8) 0.64393(6) 0.0181(2) Uani 1 1 d . . . . .
H19 H 0.129817 0.495779 0.681045 0.022 Uiso 1 1 calc R U . . .
C18 C -0.10774(17) 0.74939(12) 0.51919(8) 0.0304(4) Uani 1 1 d . . . . .
H18A H -0.041975 0.709101 0.503503 0.046 Uiso 1 1 calc R U . . .
H18B H -0.075945 0.790744 0.540177 0.046 Uiso 1 1 calc R U . . .
H18C H -0.145631 0.776656 0.488435 0.046 Uiso 1 1 calc R U . . .
C17 C -0.25386(19) 0.64169(12) 0.52749(8) 0.0316(4) Uani 1 1 d . . . . .
H17A H -0.286655 0.668274 0.495116 0.047 Uiso 1 1 calc R U . . .
H17B H -0.318194 0.617937 0.553014 0.047 Uiso 1 1 calc R U . . .
H17C H -0.191197 0.597824 0.514242 0.047 Uiso 1 1 calc R U . . .
C20 C 0.05762(18) 0.42557(10) 0.62636(9) 0.0301(3) Uani 1 1 d . . . . .
H20A H 0.023303 0.435080 0.591269 0.045 Uiso 1 1 calc R U . . .
H20B H -0.003607 0.406983 0.656154 0.045 Uiso 1 1 calc R U . . .
H20C H 0.125880 0.383194 0.620457 0.045 Uiso 1 1 calc R U . . .
C21 C 0.20597(14) 0.53028(10) 0.60077(7) 0.0227(3) Uani 1 1 d . . . . .
H21A H 0.180608 0.537538 0.563454 0.034 Uiso 1 1 calc R U . . .
H21B H 0.272498 0.486640 0.599383 0.034 Uiso 1 1 calc R U . . .
H21C H 0.232366 0.582097 0.611893 0.034 Uiso 1 1 calc R U . . .
C22 C 0.13160(11) 0.56525(8) 0.88809(5) 0.01254(19) Uani 1 1 d . . . . .
C24 C 0.31499(13) 0.56374(9) 0.92886(6) 0.0187(2) Uani 1 1 d . . . . .
H24 H 0.397668 0.545573 0.927976 0.022 Uiso 1 1 calc R U . . .
C23 C 0.25390(12) 0.53722(8) 0.88720(5) 0.0148(2) Uani 1 1 d . . . . .
C25 C 0.25794(14) 0.61611(8) 0.97168(6) 0.0194(2) Uani 1 1 d . . . . .
C27 C 0.07149(12) 0.61711(8) 0.93143(5) 0.0140(2) Uani 1 1 d . . . . .
C26 C 0.13607(14) 0.64126(8) 0.97262(6) 0.0173(2) Uani 1 1 d . . . . .
H26 H 0.095687 0.675811 1.002094 0.021 Uiso 1 1 calc R U . . .
C29 C 0.31882(16) 0.38819(10) 0.87004(7) 0.0257(3) Uani 1 1 d . . . . .
H29A H 0.358826 0.348263 0.841924 0.039 Uiso 1 1 calc R U . . .
H29B H 0.236097 0.375134 0.882333 0.039 Uiso 1 1 calc R U . . .
H29C H 0.362247 0.385414 0.902581 0.039 Uiso 1 1 calc R U . . .
C28 C 0.31772(13) 0.47538(9) 0.84390(6) 0.0181(2) Uani 1 1 d . . . . .
H28 H 0.270448 0.477085 0.811761 0.022 Uiso 1 1 calc R U . . .
C30 C 0.44591(14) 0.49417(11) 0.82008(7) 0.0248(3) Uani 1 1 d . . . . .
H30A H 0.478208 0.456633 0.789162 0.037 Uiso 1 1 calc R U . . .
H30B H 0.496622 0.486540 0.849937 0.037 Uiso 1 1 calc R U . . .
H30C H 0.444832 0.551344 0.805916 0.037 Uiso 1 1 calc R U . . .
C31 C 0.32547(17) 0.64413(10) 1.01681(8) 0.0279(3) Uani 1 1 d . . . . .
H31 H 0.274761 0.691049 1.036964 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3440(2) 0.57512(13) 1.06013(8) 0.0338(4) Uani 1 1 d . . . . .
H32A H 0.392055 0.527691 1.041361 0.051 Uiso 1 1 calc R U . . .
H32B H 0.265796 0.558478 1.077628 0.051 Uiso 1 1 calc R U . . .
H32C H 0.385989 0.594849 1.089239 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4465(2) 0.67504(16) 0.99252(11) 0.0459(6) Uani 1 1 d . . . . .
H33A H 0.502262 0.628411 0.977372 0.069 Uiso 1 1 calc R U . . .
H33B H 0.479562 0.700835 1.022394 0.069 Uiso 1 1 calc R U . . .
H33C H 0.435138 0.715654 0.962249 0.069 Uiso 1 1 calc R U . . .
C34 C -0.06239(13) 0.64354(9) 0.93561(6) 0.0171(2) Uani 1 1 d . . . . .
H34 H -0.084507 0.643124 0.896777 0.021 Uiso 1 1 calc R U . . .
C36 C -0.09810(15) 0.73023(9) 0.95889(7) 0.0233(3) Uani 1 1 d . . . . .
H36A H -0.044685 0.768748 0.938698 0.035 Uiso 1 1 calc R U . . .
H36B H -0.091311 0.729715 0.999171 0.035 Uiso 1 1 calc R U . . .
H36C H -0.181207 0.747786 0.953717 0.035 Uiso 1 1 calc R U . . .
C35 C -0.13497(16) 0.58151(11) 0.97246(9) 0.0302(3) Uani 1 1 d . . . . .
H35A H -0.220955 0.596754 0.972398 0.045 Uiso 1 1 calc R U . . .
H35B H -0.117030 0.582254 1.011171 0.045 Uiso 1 1 calc R U . . .
H35C H -0.113198 0.525978 0.957313 0.045 Uiso 1 1 calc R U . . .
C50 C 0.03587(14) 0.98551(9) 0.83306(7) 0.0212(3) Uani 1 1 d . . . . .
H50 H 0.062095 1.037626 0.846064 0.025 Uiso 1 1 calc R U . . .
C51 C -0.01815(14) 0.92370(10) 0.86842(6) 0.0218(3) Uani 1 1 d . . . . .
H51 H -0.035785 0.925005 0.910538 0.026 Uiso 1 1 calc R U . . .
C52 C -0.05920(13) 0.86703(10) 0.83390(6) 0.0203(2) Uani 1 1 d . . . . .
H52 H -0.109930 0.821355 0.847375 0.024 Uiso 1 1 calc R U . . .
C53 C -0.02819(13) 0.89286(9) 0.77696(6) 0.0184(2) Uani 1 1 d . . . . .
H53 H -0.054092 0.868682 0.743462 0.022 Uiso 1 1 calc R U . . .
C54 C 0.02942(13) 0.96655(9) 0.77667(6) 0.0189(2) Uani 1 1 d . . . . .
H54 H 0.050645 1.002924 0.742972 0.023 Uiso 1 1 calc R U . . .
C55 C 0.24496(15) 0.90016(9) 0.89694(6) 0.0203(2) Uani 1 1 d . . . . .
H55 H 0.197467 0.933381 0.928476 0.024 Uiso 1 1 calc R U . . .
C56 C 0.26668(15) 0.81332(9) 0.89663(6) 0.0220(3) Uani 1 1 d . . . . .
H56 H 0.237168 0.774717 0.927771 0.026 Uiso 1 1 calc R U . . .
C57 C 0.35316(15) 0.79189(9) 0.84870(7) 0.0225(3) Uani 1 1 d . . . . .
H57 H 0.393617 0.735340 0.840114 0.027 Uiso 1 1 calc R U . . .
C58 C 0.38469(14) 0.86554(10) 0.82002(7) 0.0216(3) Uani 1 1 d . . . . .
H58 H 0.450702 0.869896 0.787584 0.026 Uiso 1 1 calc R U . . .
C59 C 0.31613(14) 0.93242(9) 0.84910(6) 0.0204(2) Uani 1 1 d . . . . .
H59 H 0.327123 0.992123 0.841364 0.024 Uiso 1 1 calc R U . . .
C60 C 0.45140(13) 0.73702(10) 0.70739(7) 0.0201(2) Uani 1 1 d . . . . .
H60 H 0.461239 0.727554 0.747924 0.024 Uiso 1 1 calc R U . . .
C61 C 0.43566(13) 0.67535(10) 0.66945(7) 0.0215(3) Uani 1 1 d . . . . .
H61 H 0.430666 0.615384 0.678874 0.026 Uiso 1 1 calc R U . . .
C62 C 0.44212(14) 0.71168(10) 0.61488(7) 0.0230(3) Uani 1 1 d . . . . .
H62 H 0.443084 0.681585 0.579085 0.028 Uiso 1 1 calc R U . . .
C63 C 0.46567(13) 0.79531(11) 0.61874(7) 0.0231(3) Uani 1 1 d . . . . .
H63 H 0.486299 0.833744 0.586113 0.028 Uiso 1 1 calc R U . . .
C64 C 0.47123(13) 0.81101(10) 0.67566(7) 0.0211(3) Uani 1 1 d . . . . .
H64 H 0.497330 0.862171 0.690155 0.025 Uiso 1 1 calc R U . . .
C65 C 0.05825(13) 0.80888(10) 0.64066(6) 0.0203(2) Uani 1 1 d . . . . .
H65 H -0.018583 0.791082 0.661539 0.024 Uiso 1 1 calc R U . . .
C66 C 0.13590(14) 0.76399(9) 0.59741(6) 0.0200(2) Uani 1 1 d . . . . .
H66 H 0.122125 0.709688 0.582419 0.024 Uiso 1 1 calc R U . . .
C67 C 0.22433(14) 0.81505(9) 0.57369(6) 0.0192(2) Uani 1 1 d . . . . .
H67 H 0.283804 0.803001 0.538984 0.023 Uiso 1 1 calc R U . . .
C68 C 0.20394(14) 0.89103(9) 0.60250(6) 0.0189(2) Uani 1 1 d . . . . .
H68 H 0.246276 0.941467 0.591407 0.023 Uiso 1 1 calc R U . . .
C69 C 0.09968(13) 0.88743(9) 0.64297(6) 0.0192(2) Uani 1 1 d . . . . .
H69 H 0.057543 0.934512 0.666163 0.023 Uiso 1 1 calc R U . . .
C100 C 0.27408(13) 0.96238(8) 0.40091(6) 0.0172(2) Uani 1 1 d . . . . .
C101 C 0.36359(16) 0.98227(10) 0.44144(7) 0.0243(3) Uani 1 1 d . . . . .
C102 C 0.14404(14) 0.96702(10) 0.43414(6) 0.0219(3) Uani 1 1 d . . . . .
C103 C 0.27822(14) 1.02834(9) 0.35225(6) 0.0205(2) Uani 1 1 d . . . . .
F103 F 0.53818(12) 0.62405(9) 0.41903(6) 0.0404(3) Uani 1 1 d . . . . .
C104 C 0.34415(15) 0.66170(9) 0.39316(6) 0.0208(3) Uani 1 1 d . . . . .
F104 F 0.38800(14) 0.61964(9) 0.48565(5) 0.0428(3) Uani 1 1 d . . . . .
C105 C 0.42989(17) 0.65984(11) 0.43832(7) 0.0275(3) Uani 1 1 d . . . . .
F105 F 0.44370(11) 0.73662(7) 0.45258(5) 0.0310(2) Uani 1 1 d . . . . .
C106 C 0.21174(17) 0.67887(12) 0.42291(7) 0.0290(3) Uani 1 1 d . . . . .
F106 F 0.17049(13) 0.61254(9) 0.45070(6) 0.0441(3) Uani 1 1 d . . . . .
F107 F 0.20359(11) 0.73899(8) 0.46036(5) 0.0367(3) Uani 1 1 d . . . . .
C108 C 0.30588(16) 0.82748(11) 0.22477(7) 0.0249(3) Uani 1 1 d . . . . .
F108 F 0.13877(11) 0.70347(9) 0.38612(5) 0.0375(3) Uani 1 1 d . . . . .
C109 C 0.17269(18) 0.81504(13) 0.24921(8) 0.0316(4) Uani 1 1 d . . . . .
C110 C 0.30837(18) 0.90641(13) 0.18652(8) 0.0331(4) Uani 1 1 d . . . . .
C112 C 0.65875(14) 0.82864(10) 0.31907(7) 0.0229(3) Uani 1 1 d . . . . .
C113 C 0.73553(17) 0.83347(14) 0.36767(10) 0.0354(4) Uani 1 1 d . . . . .
C114 C 0.69337(17) 0.74430(14) 0.28936(8) 0.0336(4) Uani 1 1 d . . . . .
C115 C 0.6857(2) 0.90069(18) 0.27666(13) 0.0510(7) Uani 1 1 d . . . . .
C200 C 0.8974(3) 0.89978(14) 0.04291(9) 0.0525(7) Uani 1 1 d . . . . .
F145 F 0.26937(15) 0.89586(11) 0.13736(5) 0.0512(4) Uani 1 1 d . . . . .
F144 F 0.41937(13) 0.92951(10) 0.17472(6) 0.0452(3) Uani 1 1 d . . . . .
F143 F 0.24008(13) 0.96944(8) 0.21215(6) 0.0409(3) Uani 1 1 d . . . . .
F142 F 0.09796(12) 0.83092(10) 0.21110(6) 0.0437(3) Uani 1 1 d . . . . .
F141 F 0.13451(11) 0.86409(10) 0.29202(5) 0.0414(3) Uani 1 1 d . . . . .
F140 F 0.16362(15) 0.73712(10) 0.26702(7) 0.0501(4) Uani 1 1 d . . . . .
F128 F 0.28089(11) 1.10486(6) 0.37039(5) 0.0310(2) Uani 1 1 d . . . . .
F127 F 0.18297(10) 1.02887(7) 0.32544(4) 0.0276(2) Uani 1 1 d . . . . .
F126 F 0.37587(10) 1.01193(6) 0.31396(4) 0.02591(19) Uani 1 1 d . . . . .
F125 F 0.09817(11) 1.04478(7) 0.44479(5) 0.0322(2) Uani 1 1 d . . . . .
F124 F 0.07095(9) 0.93286(7) 0.40532(5) 0.0293(2) Uani 1 1 d . . . . .
F123 F 0.14329(11) 0.92639(8) 0.48330(4) 0.0329(2) Uani 1 1 d . . . . .
F122 F 0.32051(12) 1.04519(8) 0.47534(5) 0.0392(3) Uani 1 1 d . . . . .
F121 F 0.46711(10) 1.00203(7) 0.41196(5) 0.0314(2) Uani 1 1 d . . . . .
F120 F 0.38880(11) 0.91693(8) 0.47365(5) 0.0331(2) Uani 1 1 d . . . . .
F200 F 1.1029(3) 0.8795(2) 0.02593(12) 0.1110(10) Uani 1 1 d . . . . .
C201 C 0.7908(3) 0.87870(17) 0.07175(12) 0.0542(6) Uani 1 1 d . . . . .
H201 H 0.716865 0.905147 0.063178 0.065 Uiso 1 1 calc R U . . .
F201 F 0.8928(3) 0.95436(15) 0.00331(10) 0.1121(11) Uani 1 1 d . . . . .
C202 C 0.7922(3) 0.81886(17) 0.11321(13) 0.0541(6) Uani 1 1 d . . . . .
H202 H 0.718662 0.803503 0.133474 0.065 Uiso 1 1 calc R U . . .
C203 C 0.8998(3) 0.78076(15) 0.12568(11) 0.0484(5) Uani 1 1 d . . . . .
H203 H 0.899365 0.739356 0.154544 0.058 Uiso 1 1 calc R U . . .
C204 C 1.0075(3) 0.80159(15) 0.09717(9) 0.0431(5) Uani 1 1 d . . . . .
H204 H 1.081361 0.775200 0.105964 0.052 Uiso 1 1 calc R U . . .
C205 C 1.0058(3) 0.86181(16) 0.05543(10) 0.0487(6) Uani 1 1 d . . . . .
C300 C 0.5183(6) -0.0839(4) -0.0275(2) 0.0564(14) Uani 0.5 1 d D . P A -1
H30D H 0.436877 -0.093864 -0.034410 0.068 Uiso 0.5 1 calc R U P A -1
H30E H 0.535815 -0.117942 0.005807 0.068 Uiso 0.5 1 calc R U P A -1
C301 C 0.5173(6) 0.0012(3) -0.01409(19) 0.0484(5) Uani 0.5 1 d D . P A -1
H30F H 0.497901 0.036111 -0.046679 0.058 Uiso 0.5 1 calc R U P A -1
H30G H 0.598205 0.012062 -0.006847 0.058 Uiso 0.5 1 calc R U P A -1
C302 C 0.4198(7) 0.0255(4) 0.0409(2) 0.0651(17) Uani 0.5 1 d D . P A -1
H30H H 0.338305 0.015537 0.034054 0.078 Uiso 0.5 1 calc R U P A -1
H30I H 0.439105 -0.008182 0.073996 0.078 Uiso 0.5 1 calc R U P A -1
C303 C 0.6105(6) -0.1141(4) -0.0797(3) 0.0541(6) Uani 0.5 1 d D . P A -1
H30J H 0.608831 -0.173599 -0.083801 0.081 Uiso 0.5 1 calc R U P A -1
H30K H 0.691310 -0.102479 -0.074166 0.081 Uiso 0.5 1 calc R U P A -1
H30L H 0.589214 -0.085020 -0.113731 0.081 Uiso 0.5 1 calc R U P A -1
C304 C 0.4254(7) 0.1189(3) 0.0517(3) 0.0542(6) Uani 0.5 1 d D . P A -1
H30M H 0.498753 0.126122 0.067383 0.081 Uiso 0.5 1 calc R U P A -1
H30N H 0.355138 0.139192 0.078401 0.081 Uiso 0.5 1 calc R U P A -1
H30O H 0.425824 0.150143 0.016002 0.081 Uiso 0.5 1 calc R U P A -1
F170 F 0.7374(3) 0.7620(2) 0.39767(13) 0.0419(7) Uani 0.520(3) 1 d . . P B 1
F171 F 0.6875(3) 0.89162(19) 0.40687(11) 0.0369(6) Uani 0.520(3) 1 d . . P B 1
F172 F 0.8486(2) 0.8496(3) 0.35168(14) 0.0470(8) Uani 0.520(3) 1 d . . P B 1
F176 F 0.7959(8) 0.8966(6) 0.2469(3) 0.0366(12) Uani 0.520(3) 1 d . . P B 1
F177 F 0.6006(3) 0.92183(19) 0.24772(12) 0.0405(7) Uani 0.520(3) 1 d . . P B 1
F178 F 0.6837(3) 0.97608(18) 0.31046(15) 0.0442(7) Uani 0.520(3) 1 d . . P B 1
F185 F 0.6544(2) 0.75651(17) 0.23884(10) 0.0357(6) Uani 0.520(3) 1 d . . P B 1
F183 F 0.6551(3) 0.68724(19) 0.31668(16) 0.0378(7) Uani 0.520(3) 1 d . . P B 1
F182 F 0.8176(3) 0.7355(3) 0.27543(16) 0.0364(7) Uani 0.520(3) 1 d . . P B 1
F173 F 0.6940(4) 0.7929(3) 0.41012(16) 0.0512(9) Uani 0.480(3) 1 d . . P B 2
F174 F 0.7371(4) 0.9114(2) 0.3762(3) 0.0672(14) Uani 0.480(3) 1 d . . P B 2
F175 F 0.8507(3) 0.8029(3) 0.3482(2) 0.0568(10) Uani 0.480(3) 1 d . . P B 2
F179 F 0.6391(3) 0.8731(3) 0.22369(15) 0.0601(12) Uani 0.480(3) 1 d . . P B 2
F180 F 0.6398(4) 0.9650(2) 0.2865(2) 0.0673(15) Uani 0.480(3) 1 d . . P B 2
F181 F 0.7986(11) 0.8931(8) 0.2539(5) 0.071(3) Uani 0.480(3) 1 d . . P B 2
F186 F 0.6021(3) 0.71902(19) 0.26207(12) 0.0395(8) Uani 0.480(3) 1 d . . P B 2
F187 F 0.7913(4) 0.7274(3) 0.2567(2) 0.0482(10) Uani 0.480(3) 1 d . . P B 2
F188 F 0.6935(4) 0.6786(2) 0.33125(19) 0.0402(9) Uani 0.480(3) 1 d . . P B 2
H500 H 0.238(2) 0.8659(14) 0.7319(9) 0.020(5) Uiso 1 1 d . . . . .
H501 H 0.203(2) 0.6799(16) 0.6894(11) 0.032(6) Uiso 1 1 d . . . . .
H502 H 0.115(2) 0.7564(16) 0.8423(11) 0.031(6) Uiso 1 1 d . . . . .
F100 F 0.359(2) 0.5142(9) 0.3995(5) 0.055(3) Uani 0.70(7) 1 d . . P C 3
F101 F 0.4575(14) 0.5681(6) 0.3273(5) 0.0350(12) Uani 0.70(7) 1 d . . P C 3
F102 F 0.2625(14) 0.5694(4) 0.3354(3) 0.0374(15) Uani 0.70(7) 1 d . . P C 3
C150 C 0.3561(17) 0.5782(8) 0.3636(5) 0.0308(17) Uani 0.70(7) 1 d . . P C 3
C151 C 0.371(5) 0.5737(18) 0.3624(12) 0.035(6) Uani 0.30(7) 1 d . . P C 4
F3 F 0.290(4) 0.5680(15) 0.3338(10) 0.054(4) Uani 0.30(7) 1 d . . P C 4
F2 F 0.472(4) 0.5736(18) 0.3255(11) 0.044(6) Uani 0.30(7) 1 d . . P C 4
F1 F 0.380(6) 0.5123(19) 0.4007(11) 0.053(7) Uani 0.30(7) 1 d . . P C 4
F10 F 0.3996(16) 0.6894(8) 0.2183(6) 0.056(3) Uani 0.520(3) 1 d . . P B 1
F11 F 0.2912(13) 0.7360(8) 0.1517(7) 0.054(3) Uani 0.520(3) 1 d . . P B 1
F12 F 0.4594(7) 0.7694(4) 0.1542(2) 0.0411(14) Uani 0.520(3) 1 d . . P B 1
C111 C 0.3593(8) 0.7516(4) 0.1875(3) 0.0290(16) Uani 0.520(3) 1 d . . P B 1
C120 C 0.3617(15) 0.7511(10) 0.1903(6) 0.074(5) Uani 0.480(3) 1 d . . P B 2
F22 F 0.4655(12) 0.7694(8) 0.1553(5) 0.087(4) Uani 0.480(3) 1 d . . P B 2
F21 F 0.3801(17) 0.6866(7) 0.2230(5) 0.050(3) Uani 0.480(3) 1 d . . P B 2
F20 F 0.2789(16) 0.7214(9) 0.1583(7) 0.0448(18) Uani 0.480(3) 1 d . . P B 2
Sn1 Sn 0.16062(2) 0.68129(2) 0.77269(2) 0.01080(3) Uani 0.9821(6) 1 d . . P D 5
H503 H 0.279(2) 0.6314(17) 0.7865(12) 0.035(7) Uiso 0.9821(6) 1 d . . P D 5
Sn2 Sn 0.0955(7) 0.7036(4) 0.7709(3) 0.0234(19) Uani 0.0179(6) 1 d D . P D 6
HN2 H -0.0285(17) 0.7404(6) 0.7545(3) 0.028 Uiso 0.0179(6) 1 calc DR U P D 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C50 2.4845(14) . ?
Zr1 C51 2.4860(15) . ?
Zr1 C54 2.4876(14) . ?
Zr1 C53 2.4893(14) . ?
Zr1 C55 2.4909(14) . ?
Zr1 C59 2.4909(14) . ?
Zr1 C56 2.5010(14) . ?
Zr1 C52 2.5089(15) . ?
Zr1 C57 2.5188(15) . ?
Zr1 C58 2.5328(15) . ?
Zr1 Sn2 2.909(6) . ?
Zr1 Sn1 3.01852(17) . ?
Zr1 H500 2.00(2) . ?
Zr1 H502 1.84(3) . ?
Al1 O3 1.7209(11) . ?
Al1 O2 1.7260(11) . ?
Al1 O1 1.7298(12) . ?
Al1 O4 1.7326(12) . ?
O1 C108 1.3504(19) . ?
C1 C6 1.4090(17) . ?
C1 C2 1.4188(17) . ?
C1 Sn2 2.145(7) . ?
C1 Sn1 2.1678(12) . ?
O2 C100 1.3486(16) . ?
Zr2 C68 2.4760(14) . ?
Zr2 C67 2.4775(14) . ?
Zr2 C60 2.4810(14) . ?
Zr2 C66 2.4825(13) . ?
Zr2 C64 2.4830(14) . ?
Zr2 C63 2.4961(15) . ?
Zr2 C62 2.5011(15) . ?
Zr2 C65 2.5039(14) . ?
Zr2 C69 2.5154(14) . ?
Zr2 C61 2.5162(15) . ?
Zr2 Sn1 3.03253(15) . ?
Zr2 Sn2 3.126(6) . ?
Zr2 H500 1.97(2) . ?
Zr2 H501 1.89(3) . ?
C2 C3 1.4013(18) . ?
C2 C22 1.5033(17) . ?
O3 C104 1.3484(18) . ?
C3 C4 1.3915(19) . ?
C3 H3 0.9500 . ?
O4 C112 1.3430(19) . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4043(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4968(18) . ?
C7 C12 1.4117(18) . ?
C7 C8 1.4150(18) . ?
C8 C9 1.4001(18) . ?
C8 C13 1.5266(19) . ?
C9 C10 1.3943(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3951(19) . ?
C10 C16 1.5201(19) . ?
C11 C12 1.4002(18) . ?
C11 H11 0.9500 . ?
C12 C19 1.5247(19) . ?
C13 C15 1.535(2) . ?
C13 C14 1.537(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.520(2) . ?
C16 C18 1.522(2) . ?
C16 H16 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C21 1.532(2) . ?
C19 C20 1.534(2) . ?
C19 H19 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.4093(17) . ?
C22 C23 1.4105(18) . ?
C24 C25 1.395(2) . ?
C24 C23 1.3986(18) . ?
C24 H24 0.9500 . ?
C23 C28 1.5203(19) . ?
C25 C26 1.396(2) . ?
C25 C31 1.521(2) . ?
C27 C26 1.4007(18) . ?
C27 C34 1.5223(19) . ?
C26 H26 0.9500 . ?
C29 C28 1.533(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C30 1.533(2) . ?
C28 H28 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.526(3) . ?
C31 C33 1.531(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(2) . ?
C34 C35 1.537(2) . ?
C34 H34 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C50 C54 1.411(2) . ?
C50 C51 1.420(2) . ?
C50 H50 1.0000 . ?
C51 C52 1.415(2) . ?
C51 H51 1.0000 . ?
C52 C53 1.418(2) . ?
C52 H52 1.0000 . ?
C53 C54 1.420(2) . ?
C53 H53 1.0000 . ?
C54 H54 1.0000 . ?
C55 C56 1.411(2) . ?
C55 C59 1.417(2) . ?
C55 H55 1.0000 . ?
C56 C57 1.421(2) . ?
C56 H56 1.0000 . ?
C57 C58 1.413(2) . ?
C57 H57 1.0000 . ?
C58 C59 1.412(2) . ?
C58 H58 1.0000 . ?
C59 H59 1.0000 . ?
C60 C61 1.418(2) . ?
C60 C64 1.422(2) . ?
C60 H60 1.0000 . ?
C61 C62 1.413(2) . ?
C61 H61 1.0000 . ?
C62 C63 1.422(2) . ?
C62 H62 1.0000 . ?
C63 C64 1.408(2) . ?
C63 H63 1.0000 . ?
C64 H64 1.0000 . ?
C65 C69 1.410(2) . ?
C65 C66 1.425(2) . ?
C65 H65 1.0000 . ?
C66 C67 1.407(2) . ?
C66 H66 1.0000 . ?
C67 C68 1.418(2) . ?
C67 H67 1.0000 . ?
C68 C69 1.415(2) . ?
C68 H68 1.0000 . ?
C69 H69 1.0000 . ?
C100 C103 1.558(2) . ?
C100 C102 1.560(2) . ?
C100 C101 1.567(2) . ?
C101 F120 1.327(2) . ?
C101 F122 1.3357(19) . ?
C101 F121 1.336(2) . ?
C102 F124 1.326(2) . ?
C102 F123 1.3321(18) . ?
C102 F125 1.3373(18) . ?
C103 F127 1.3342(19) . ?
C103 F126 1.3369(18) . ?
C103 F128 1.3376(18) . ?
F103 C105 1.327(2) . ?
C104 C150 1.538(12) . ?
C104 C105 1.556(2) . ?
C104 C106 1.562(2) . ?
C104 C151 1.61(3) . ?
F104 C105 1.339(2) . ?
C105 F105 1.337(2) . ?
C106 F108 1.323(2) . ?
C106 F107 1.337(2) . ?
C106 F106 1.337(2) . ?
C108 C120 1.544(14) . ?
C108 C110 1.554(3) . ?
C108 C109 1.563(3) . ?
C108 C111 1.566(6) . ?
C109 F141 1.315(2) . ?
C109 F140 1.334(3) . ?
C109 F142 1.338(2) . ?
C110 F143 1.330(2) . ?
C110 F144 1.333(3) . ?
C110 F145 1.341(2) . ?
C112 C115 1.550(3) . ?
C112 C114 1.556(3) . ?
C112 C113 1.563(3) . ?
C113 F173 1.252(5) . ?
C113 F174 1.294(4) . ?
C113 F172 1.329(3) . ?
C113 F170 1.348(4) . ?
C113 F175 1.366(4) . ?
C113 F171 1.370(3) . ?
C114 F183 1.198(4) . ?
C114 F187 1.268(5) . ?
C114 F185 1.352(3) . ?
C114 F182 1.389(4) . ?
C114 F186 1.403(3) . ?
C114 F188 1.443(4) . ?
C115 F180 1.137(5) . ?
C115 F177 1.283(4) . ?
C115 F181 1.307(13) . ?
C115 F176 1.337(9) . ?
C115 F178 1.489(5) . ?
C115 F179 1.542(6) . ?
C200 F201 1.282(3) . ?
C200 C201 1.366(5) . ?
C200 C205 1.387(4) . ?
F200 C205 1.267(4) . ?
C201 C202 1.370(4) . ?
C201 H201 0.9500 . ?
C202 C203 1.380(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.373(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.379(4) . ?
C204 H204 0.9500 . ?
C300 C301 1.431(7) . ?
C300 C303 1.562(8) . ?
C300 H30D 0.9900 . ?
C300 H30E 0.9900 . ?
C301 C302 1.619(8) . ?
C301 H30F 0.9900 . ?
C301 H30G 0.9900 . ?
C302 C304 1.560(8) . ?
C302 H30H 0.9900 . ?
C302 H30I 0.9900 . ?
C303 H30J 0.9800 . ?
C303 H30K 0.9800 . ?
C303 H30L 0.9800 . ?
C304 H30M 0.9800 . ?
C304 H30N 0.9800 . ?
C304 H30O 0.9800 . ?
F100 C150 1.332(19) . ?
F101 C150 1.33(2) . ?
F102 C150 1.36(2) . ?
C151 F3 1.23(4) . ?
C151 F2 1.34(5) . ?
C151 F1 1.34(5) . ?
F10 C111 1.319(15) . ?
F11 C111 1.282(17) . ?
F12 C111 1.335(10) . ?
C120 F21 1.31(2) . ?
C120 F22 1.39(2) . ?
C120 F20 1.42(2) . ?
Sn1 H501 1.98(3) . ?
Sn1 H502 2.07(3) . ?
Sn1 H503 1.57(3) . ?
Sn2 H501 2.17(3) . ?
Sn2 H502 1.99(3) . ?
Sn2 HN2 1.57(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C50 Zr1 C51 33.19(5) . . ?
C50 Zr1 C54 32.96(5) . . ?
C51 Zr1 C54 54.77(5) . . ?
C50 Zr1 C53 54.87(5) . . ?
C51 Zr1 C53 54.73(5) . . ?
C54 Zr1 C53 33.16(5) . . ?
C50 Zr1 C55 79.72(5) . . ?
C51 Zr1 C55 78.15(5) . . ?
C54 Zr1 C55 110.90(5) . . ?
C53 Zr1 C55 131.40(5) . . ?
C50 Zr1 C59 82.44(5) . . ?
C51 Zr1 C59 98.02(5) . . ?
C54 Zr1 C59 102.69(5) . . ?
C53 Zr1 C59 135.02(5) . . ?
C55 Zr1 C59 33.04(5) . . ?
C50 Zr1 C56 108.97(5) . . ?
C51 Zr1 C56 94.90(5) . . ?
C54 Zr1 C56 141.83(5) . . ?
C53 Zr1 C56 146.33(5) . . ?
C55 Zr1 C56 32.83(5) . . ?
C59 Zr1 C56 54.65(5) . . ?
C50 Zr1 C52 54.80(5) . . ?
C51 Zr1 C52 32.91(5) . . ?
C54 Zr1 C52 54.74(5) . . ?
C53 Zr1 C52 32.96(5) . . ?
C55 Zr1 C52 108.18(5) . . ?
C59 Zr1 C52 130.90(5) . . ?
C56 Zr1 C52 113.53(5) . . ?
C50 Zr1 C57 132.96(5) . . ?
C51 Zr1 C57 127.55(5) . . ?
C54 Zr1 C57 156.20(5) . . ?
C53 Zr1 C57 170.58(5) . . ?
C55 Zr1 C57 54.28(5) . . ?
C59 Zr1 C57 54.27(5) . . ?
C56 Zr1 C57 32.89(6) . . ?
C52 Zr1 C57 142.93(5) . . ?
C50 Zr1 C58 113.60(5) . . ?
C51 Zr1 C58 129.71(5) . . ?
C54 Zr1 C58 124.67(5) . . ?
C53 Zr1 C58 155.52(5) . . ?
C55 Zr1 C58 54.17(5) . . ?
C59 Zr1 C58 32.63(5) . . ?
C56 Zr1 C58 54.24(5) . . ?
C52 Zr1 C58 162.11(5) . . ?
C57 Zr1 C58 32.48(5) . . ?
C50 Zr1 Sn2 126.66(16) . . ?
C51 Zr1 Sn2 106.23(15) . . ?
C54 Zr1 Sn2 104.50(16) . . ?
C53 Zr1 Sn2 73.66(16) . . ?
C55 Zr1 Sn2 138.13(15) . . ?
C59 Zr1 Sn2 150.80(16) . . ?
C56 Zr1 Sn2 106.34(15) . . ?
C52 Zr1 Sn2 74.94(15) . . ?
C57 Zr1 Sn2 97.32(16) . . ?
C58 Zr1 Sn2 119.36(16) . . ?
C50 Zr1 Sn1 141.90(4) . . ?
C51 Zr1 Sn1 118.92(4) . . ?
C54 Zr1 Sn1 118.23(3) . . ?
C53 Zr1 Sn1 88.59(3) . . ?
C55 Zr1 Sn1 128.62(4) . . ?
C59 Zr1 Sn1 135.55(4) . . ?
C56 Zr1 Sn1 95.79(3) . . ?
C52 Zr1 Sn1 89.16(4) . . ?
C57 Zr1 Sn1 82.58(3) . . ?
C58 Zr1 Sn1 104.31(4) . . ?
C50 Zr1 H500 104.7(6) . . ?
C51 Zr1 H500 132.1(6) . . ?
C54 Zr1 H500 77.4(6) . . ?
C53 Zr1 H500 84.6(6) . . ?
C55 Zr1 H500 127.2(7) . . ?
C59 Zr1 H500 94.5(6) . . ?
C56 Zr1 H500 129.0(7) . . ?
C52 Zr1 H500 117.0(6) . . ?
C57 Zr1 H500 96.9(6) . . ?
C58 Zr1 H500 77.7(6) . . ?
Sn2 Zr1 H500 81.3(7) . . ?
Sn1 Zr1 H500 79.2(6) . . ?
C50 Zr1 H502 120.0(8) . . ?
C51 Zr1 H502 87.2(8) . . ?
C54 Zr1 H502 123.3(8) . . ?
C53 Zr1 H502 91.7(8) . . ?
C55 Zr1 H502 97.7(8) . . ?
C59 Zr1 H502 125.1(8) . . ?
C56 Zr1 H502 70.4(8) . . ?
C52 Zr1 H502 70.4(8) . . ?
C57 Zr1 H502 79.5(8) . . ?
C58 Zr1 H502 111.9(8) . . ?
Sn2 Zr1 H502 42.6(8) . . ?
Sn1 Zr1 H502 42.4(8) . . ?
H500 Zr1 H502 121.6(11) . . ?
O3 Al1 O2 108.98(6) . . ?
O3 Al1 O1 107.55(6) . . ?
O2 Al1 O1 112.37(6) . . ?
O3 Al1 O4 111.23(6) . . ?
O2 Al1 O4 107.29(6) . . ?
O1 Al1 O4 109.47(6) . . ?
C108 O1 Al1 148.74(12) . . ?
C6 C1 C2 119.21(11) . . ?
C6 C1 Sn2 111.9(2) . . ?
C2 C1 Sn2 128.1(2) . . ?
C6 C1 Sn1 123.66(9) . . ?
C2 C1 Sn1 116.36(8) . . ?
C100 O2 Al1 147.43(10) . . ?
C68 Zr2 C67 33.28(5) . . ?
C68 Zr2 C60 133.62(5) . . ?
C67 Zr2 C60 129.11(5) . . ?
C68 Zr2 C66 55.02(5) . . ?
C67 Zr2 C66 32.95(5) . . ?
C60 Zr2 C66 144.33(5) . . ?
C68 Zr2 C64 100.71(5) . . ?
C67 Zr2 C64 106.45(5) . . ?
C60 Zr2 C64 33.30(5) . . ?
C66 Zr2 C64 136.72(5) . . ?
C68 Zr2 C63 82.46(5) . . ?
C67 Zr2 C63 76.18(5) . . ?
C60 Zr2 C63 54.77(5) . . ?
C66 Zr2 C63 104.07(5) . . ?
C64 Zr2 C63 32.86(5) . . ?
C68 Zr2 C62 99.82(5) . . ?
C67 Zr2 C62 77.35(5) . . ?
C60 Zr2 C62 54.70(5) . . ?
C66 Zr2 C62 91.44(5) . . ?
C64 Zr2 C62 54.74(5) . . ?
C63 Zr2 C62 33.06(5) . . ?
C68 Zr2 C65 54.77(5) . . ?
C67 Zr2 C65 54.70(5) . . ?
C60 Zr2 C65 170.94(5) . . ?
C66 Zr2 C65 33.20(5) . . ?
C64 Zr2 C65 155.44(5) . . ?
C63 Zr2 C65 130.68(5) . . ?
C62 Zr2 C65 124.62(5) . . ?
C68 Zr2 C69 32.93(5) . . ?
C67 Zr2 C69 54.52(5) . . ?
C60 Zr2 C69 155.98(5) . . ?
C66 Zr2 C69 54.54(5) . . ?
C64 Zr2 C69 125.35(5) . . ?
C63 Zr2 C69 114.84(5) . . ?
C62 Zr2 C69 130.74(5) . . ?
C65 Zr2 C69 32.64(5) . . ?
C68 Zr2 C61 132.33(5) . . ?
C67 Zr2 C61 108.33(5) . . ?
C60 Zr2 C61 32.96(5) . . ?
C66 Zr2 C61 112.09(5) . . ?
C64 Zr2 C61 54.72(5) . . ?
C63 Zr2 C61 54.47(6) . . ?
C62 Zr2 C61 32.71(5) . . ?
C65 Zr2 C61 140.91(5) . . ?
C69 Zr2 C61 162.84(5) . . ?
C68 Zr2 Sn1 143.35(4) . . ?
C67 Zr2 Sn1 138.72(4) . . ?
C60 Zr2 Sn1 81.20(4) . . ?
C66 Zr2 Sn1 105.81(4) . . ?
C64 Zr2 Sn1 111.65(4) . . ?
C63 Zr2 Sn1 134.19(4) . . ?
C62 Zr2 Sn1 112.57(4) . . ?
C65 Zr2 Sn1 91.53(3) . . ?
C69 Zr2 Sn1 110.71(4) . . ?
C61 Zr2 Sn1 82.21(4) . . ?
C68 Zr2 Sn2 128.62(15) . . ?
C67 Zr2 Sn2 129.03(14) . . ?
C60 Zr2 Sn2 95.30(15) . . ?
C66 Zr2 Sn2 96.63(14) . . ?
C64 Zr2 Sn2 124.05(15) . . ?
C63 Zr2 Sn2 148.91(15) . . ?
C62 Zr2 Sn2 125.23(14) . . ?
C65 Zr2 Sn2 77.93(15) . . ?
C69 Zr2 Sn2 96.03(15) . . ?
C61 Zr2 Sn2 96.35(15) . . ?
C68 Zr2 H500 91.2(7) . . ?
C67 Zr2 H500 124.4(7) . . ?
C60 Zr2 H500 85.2(7) . . ?
C66 Zr2 H500 130.3(7) . . ?
C64 Zr2 H500 78.6(7) . . ?
C63 Zr2 H500 106.1(7) . . ?
C62 Zr2 H500 133.2(7) . . ?
C65 Zr2 H500 98.8(7) . . ?
C69 Zr2 H500 77.1(7) . . ?
C61 Zr2 H500 117.5(7) . . ?
Sn1 Zr2 H500 79.2(7) . . ?
Sn2 Zr2 H500 76.1(7) . . ?
C68 Zr2 H501 130.0(8) . . ?
C67 Zr2 H501 104.9(8) . . ?
C60 Zr2 H501 90.9(8) . . ?
C66 Zr2 H501 75.7(8) . . ?
C64 Zr2 H501 123.0(8) . . ?
C63 Zr2 H501 120.9(8) . . ?
C62 Zr2 H501 88.4(8) . . ?
C65 Zr2 H501 80.0(8) . . ?
C69 Zr2 H501 111.7(8) . . ?
C61 Zr2 H501 70.7(8) . . ?
Sn1 Zr2 H501 39.5(8) . . ?
Sn2 Zr2 H501 42.9(8) . . ?
H500 Zr2 H501 118.3(10) . . ?
C3 C2 C1 119.71(11) . . ?
C3 C2 C22 117.30(11) . . ?
C1 C2 C22 122.98(11) . . ?
C104 O3 Al1 149.07(10) . . ?
C4 C3 C2 120.73(12) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C112 O4 Al1 147.40(11) . . ?
C5 C4 C3 119.59(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.22(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.44(11) . . ?
C5 C6 C7 115.81(11) . . ?
C1 C6 C7 124.69(11) . . ?
C12 C7 C8 120.20(11) . . ?
C12 C7 C6 120.17(11) . . ?
C8 C7 C6 118.99(11) . . ?
C9 C8 C7 118.75(12) . . ?
C9 C8 C13 120.12(12) . . ?
C7 C8 C13 121.05(12) . . ?
C10 C9 C8 122.04(12) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.14(12) . . ?
C9 C10 C16 120.17(12) . . ?
C11 C10 C16 121.69(12) . . ?
C10 C11 C12 122.18(12) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.67(12) . . ?
C11 C12 C19 119.74(12) . . ?
C7 C12 C19 121.54(11) . . ?
C8 C13 C15 113.49(12) . . ?
C8 C13 C14 110.65(14) . . ?
C15 C13 C14 109.08(13) . . ?
C8 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C16 C17 111.76(12) . . ?
C10 C16 C18 112.14(12) . . ?
C17 C16 C18 111.18(14) . . ?
C10 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C19 C21 113.22(12) . . ?
C12 C19 C20 110.09(13) . . ?
C21 C19 C20 109.72(13) . . ?
C12 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.20(11) . . ?
C27 C22 C2 119.45(11) . . ?
C23 C22 C2 120.27(11) . . ?
C25 C24 C23 121.87(13) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C23 C22 118.98(12) . . ?
C24 C23 C28 119.82(12) . . ?
C22 C23 C28 121.12(11) . . ?
C24 C25 C26 118.16(12) . . ?
C24 C25 C31 121.25(14) . . ?
C26 C25 C31 120.58(13) . . ?
C26 C27 C22 118.75(12) . . ?
C26 C27 C34 119.96(12) . . ?
C22 C27 C34 121.23(11) . . ?
C25 C26 C27 122.01(12) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C28 C29 109.51(12) . . ?
C23 C28 C30 113.51(13) . . ?
C29 C28 C30 110.15(12) . . ?
C23 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 110.82(14) . . ?
C25 C31 C33 113.01(16) . . ?
C32 C31 C33 109.82(16) . . ?
C25 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 C36 113.43(12) . . ?
C27 C34 C35 110.25(12) . . ?
C36 C34 C35 109.25(13) . . ?
C27 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C54 C50 C51 107.86(13) . . ?
C54 C50 Zr1 73.64(8) . . ?
C51 C50 Zr1 73.46(8) . . ?
C54 C50 H50 125.8 . . ?
C51 C50 H50 125.8 . . ?
Zr1 C50 H50 125.8 . . ?
C52 C51 C50 108.32(13) . . ?
C52 C51 Zr1 74.43(8) . . ?
C50 C51 Zr1 73.34(8) . . ?
C52 C51 H51 125.5 . . ?
C50 C51 H51 125.5 . . ?
Zr1 C51 H51 125.5 . . ?
C51 C52 C53 107.65(14) . . ?
C51 C52 Zr1 72.66(9) . . ?
C53 C52 Zr1 72.76(8) . . ?
C51 C52 H52 126.0 . . ?
C53 C52 H52 126.0 . . ?
Zr1 C52 H52 126.0 . . ?
C52 C53 C54 108.05(13) . . ?
C52 C53 Zr1 74.28(8) . . ?
C54 C53 Zr1 73.35(8) . . ?
C52 C53 H53 125.6 . . ?
C54 C53 H53 125.6 . . ?
Zr1 C53 H53 125.6 . . ?
C50 C54 C53 108.09(13) . . ?
C50 C54 Zr1 73.40(8) . . ?
C53 C54 Zr1 73.48(8) . . ?
C50 C54 H54 125.7 . . ?
C53 C54 H54 125.7 . . ?
Zr1 C54 H54 125.7 . . ?
C56 C55 C59 108.28(14) . . ?
C56 C55 Zr1 73.97(8) . . ?
C59 C55 Zr1 73.48(8) . . ?
C56 C55 H55 125.6 . . ?
C59 C55 H55 125.6 . . ?
Zr1 C55 H55 125.6 . . ?
C55 C56 C57 107.59(14) . . ?
C55 C56 Zr1 73.19(8) . . ?
C57 C56 Zr1 74.24(8) . . ?
C55 C56 H56 125.8 . . ?
C57 C56 H56 125.8 . . ?
Zr1 C56 H56 125.8 . . ?
C58 C57 C56 108.14(13) . . ?
C58 C57 Zr1 74.31(8) . . ?
C56 C57 Zr1 72.86(9) . . ?
C58 C57 H57 125.6 . . ?
C56 C57 H57 125.6 . . ?
Zr1 C57 H57 125.6 . . ?
C59 C58 C57 108.00(14) . . ?
C59 C58 Zr1 72.06(8) . . ?
C57 C58 Zr1 73.22(9) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Zr1 C58 H58 125.8 . . ?
C58 C59 C55 107.96(13) . . ?
C58 C59 Zr1 75.31(8) . . ?
C55 C59 Zr1 73.48(8) . . ?
C58 C59 H59 125.6 . . ?
C55 C59 H59 125.6 . . ?
Zr1 C59 H59 125.6 . . ?
C61 C60 C64 107.98(14) . . ?
C61 C60 Zr2 74.88(8) . . ?
C64 C60 Zr2 73.43(8) . . ?
C61 C60 H60 125.6 . . ?
C64 C60 H60 125.6 . . ?
Zr2 C60 H60 125.6 . . ?
C62 C61 C60 107.89(14) . . ?
C62 C61 Zr2 73.06(9) . . ?
C60 C61 Zr2 72.16(8) . . ?
C62 C61 H61 125.9 . . ?
C60 C61 H61 125.9 . . ?
Zr2 C61 H61 125.9 . . ?
C61 C62 C63 108.03(14) . . ?
C61 C62 Zr2 74.23(8) . . ?
C63 C62 Zr2 73.28(8) . . ?
C61 C62 H62 125.7 . . ?
C63 C62 H62 125.7 . . ?
Zr2 C62 H62 125.7 . . ?
C64 C63 C62 108.13(14) . . ?
C64 C63 Zr2 73.06(8) . . ?
C62 C63 Zr2 73.66(8) . . ?
C64 C63 H63 125.7 . . ?
C62 C63 H63 125.7 . . ?
Zr2 C63 H63 125.7 . . ?
C63 C64 C60 107.94(14) . . ?
C63 C64 Zr2 74.08(8) . . ?
C60 C64 Zr2 73.27(8) . . ?
C63 C64 H64 125.7 . . ?
C60 C64 H64 125.7 . . ?
Zr2 C64 H64 125.7 . . ?
C69 C65 C66 107.76(13) . . ?
C69 C65 Zr2 74.13(8) . . ?
C66 C65 Zr2 72.58(8) . . ?
C69 C65 H65 125.8 . . ?
C66 C65 H65 125.8 . . ?
Zr2 C65 H65 125.8 . . ?
C67 C66 C65 107.89(13) . . ?
C67 C66 Zr2 73.33(8) . . ?
C65 C66 Zr2 74.23(8) . . ?
C67 C66 H66 125.7 . . ?
C65 C66 H66 125.7 . . ?
Zr2 C66 H66 125.7 . . ?
C66 C67 C68 108.34(13) . . ?
C66 C67 Zr2 73.72(8) . . ?
C68 C67 Zr2 73.30(8) . . ?
C66 C67 H67 125.6 . . ?
C68 C67 H67 125.6 . . ?
Zr2 C67 H67 125.6 . . ?
C69 C68 C67 107.64(13) . . ?
C69 C68 Zr2 75.07(8) . . ?
C67 C68 Zr2 73.42(8) . . ?
C69 C68 H68 125.7 . . ?
C67 C68 H68 125.7 . . ?
Zr2 C68 H68 125.7 . . ?
C65 C69 C68 108.33(13) . . ?
C65 C69 Zr2 73.23(8) . . ?
C68 C69 Zr2 72.00(8) . . ?
C65 C69 H69 125.7 . . ?
C68 C69 H69 125.7 . . ?
Zr2 C69 H69 125.7 . . ?
O2 C100 C103 111.52(11) . . ?
O2 C100 C102 107.74(12) . . ?
C103 C100 C102 108.83(12) . . ?
O2 C100 C101 110.71(12) . . ?
C103 C100 C101 108.58(12) . . ?
C102 C100 C101 109.43(12) . . ?
F120 C101 F122 107.89(14) . . ?
F120 C101 F121 107.39(14) . . ?
F122 C101 F121 107.37(14) . . ?
F120 C101 C100 110.57(13) . . ?
F122 C101 C100 112.73(13) . . ?
F121 C101 C100 110.67(13) . . ?
F124 C102 F123 107.69(14) . . ?
F124 C102 F125 107.65(13) . . ?
F123 C102 F125 107.93(13) . . ?
F124 C102 C100 110.85(12) . . ?
F123 C102 C100 110.33(13) . . ?
F125 C102 C100 112.22(13) . . ?
F127 C103 F126 107.15(13) . . ?
F127 C103 F128 107.40(12) . . ?
F126 C103 F128 107.45(13) . . ?
F127 C103 C100 111.30(13) . . ?
F126 C103 C100 110.51(12) . . ?
F128 C103 C100 112.76(12) . . ?
O3 C104 C150 107.2(4) . . ?
O3 C104 C105 111.41(13) . . ?
C150 C104 C105 110.9(7) . . ?
O3 C104 C106 110.22(14) . . ?
C150 C104 C106 108.1(7) . . ?
C105 C104 C106 108.92(13) . . ?
O3 C104 C151 106.5(11) . . ?
C105 C104 C151 106.4(16) . . ?
C106 C104 C151 113.3(16) . . ?
F103 C105 F105 107.25(16) . . ?
F103 C105 F104 107.91(15) . . ?
F105 C105 F104 107.29(15) . . ?
F103 C105 C104 111.51(14) . . ?
F105 C105 C104 110.33(14) . . ?
F104 C105 C104 112.32(15) . . ?
F108 C106 F107 107.21(17) . . ?
F108 C106 F106 107.98(15) . . ?
F107 C106 F106 107.37(15) . . ?
F108 C106 C104 111.23(14) . . ?
F107 C106 C104 110.27(13) . . ?
F106 C106 C104 112.55(16) . . ?
O1 C108 C120 108.2(5) . . ?
O1 C108 C110 107.93(15) . . ?
C120 C108 C110 110.3(7) . . ?
O1 C108 C109 112.32(14) . . ?
C120 C108 C109 109.0(7) . . ?
C110 C108 C109 109.03(14) . . ?
O1 C108 C111 110.7(3) . . ?
C110 C108 C111 108.3(3) . . ?
C109 C108 C111 108.4(4) . . ?
F141 C109 F140 108.58(18) . . ?
F141 C109 F142 107.55(16) . . ?
F140 C109 F142 107.16(16) . . ?
F141 C109 C108 110.45(15) . . ?
F140 C109 C108 110.22(16) . . ?
F142 C109 C108 112.73(16) . . ?
F143 C110 F144 106.80(19) . . ?
F143 C110 F145 107.57(15) . . ?
F144 C110 F145 107.56(17) . . ?
F143 C110 C108 111.03(15) . . ?
F144 C110 C108 110.97(15) . . ?
F145 C110 C108 112.65(18) . . ?
O4 C112 C115 109.13(14) . . ?
O4 C112 C114 111.56(14) . . ?
C115 C112 C114 110.31(18) . . ?
O4 C112 C113 108.44(14) . . ?
C115 C112 C113 108.33(17) . . ?
C114 C112 C113 108.99(14) . . ?
F173 C113 F174 114.5(4) . . ?
F172 C113 F170 107.6(3) . . ?
F173 C113 F175 110.4(3) . . ?
F174 C113 F175 107.2(3) . . ?
F172 C113 F171 105.7(2) . . ?
F170 C113 F171 103.8(3) . . ?
F173 C113 C112 110.8(2) . . ?
F174 C113 C112 105.5(3) . . ?
F172 C113 C112 115.7(2) . . ?
F170 C113 C112 110.0(2) . . ?
F175 C113 C112 108.1(3) . . ?
F171 C113 C112 113.10(18) . . ?
F183 C114 F185 114.8(3) . . ?
F183 C114 F182 113.1(3) . . ?
F185 C114 F182 103.6(2) . . ?
F187 C114 F186 106.6(3) . . ?
F187 C114 F188 103.3(3) . . ?
F186 C114 F188 97.2(3) . . ?
F183 C114 C112 113.4(2) . . ?
F187 C114 C112 123.3(3) . . ?
F185 C114 C112 104.03(18) . . ?
F182 C114 C112 107.1(2) . . ?
F186 C114 C112 113.27(17) . . ?
F188 C114 C112 109.6(2) . . ?
F180 C115 F181 118.7(6) . . ?
F177 C115 F176 114.6(4) . . ?
F177 C115 F178 101.1(3) . . ?
F176 C115 F178 101.9(4) . . ?
F180 C115 F179 106.3(4) . . ?
F181 C115 F179 94.7(5) . . ?
F180 C115 C112 119.4(3) . . ?
F177 C115 C112 113.4(2) . . ?
F181 C115 C112 110.4(6) . . ?
F176 C115 C112 116.4(5) . . ?
F178 C115 C112 107.0(2) . . ?
F179 C115 C112 102.5(2) . . ?
F201 C200 C201 117.4(3) . . ?
F201 C200 C205 121.8(3) . . ?
C201 C200 C205 120.8(2) . . ?
C200 C201 C202 119.0(3) . . ?
C200 C201 H201 120.5 . . ?
C202 C201 H201 120.5 . . ?
C201 C202 C203 120.3(3) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 H202 119.8 . . ?
C204 C203 C202 121.2(3) . . ?
C204 C203 H203 119.4 . . ?
C202 C203 H203 119.4 . . ?
C203 C204 C205 118.3(3) . . ?
C203 C204 H204 120.9 . . ?
C205 C204 H204 120.9 . . ?
F200 C205 C204 120.3(3) . . ?
F200 C205 C200 119.3(3) . . ?
C204 C205 C200 120.3(3) . . ?
C301 C300 C303 115.4(5) . . ?
C301 C300 H30D 108.4 . . ?
C303 C300 H30D 108.4 . . ?
C301 C300 H30E 108.4 . . ?
C303 C300 H30E 108.4 . . ?
H30D C300 H30E 107.5 . . ?
C300 C301 C302 111.3(5) . . ?
C300 C301 H30F 109.4 . . ?
C302 C301 H30F 109.4 . . ?
C300 C301 H30G 109.4 . . ?
C302 C301 H30G 109.4 . . ?
H30F C301 H30G 108.0 . . ?
C304 C302 C301 107.2(5) . . ?
C304 C302 H30H 110.3 . . ?
C301 C302 H30H 110.3 . . ?
C304 C302 H30I 110.3 . . ?
C301 C302 H30I 110.3 . . ?
H30H C302 H30I 108.5 . . ?
C300 C303 H30J 109.5 . . ?
C300 C303 H30K 109.5 . . ?
H30J C303 H30K 109.5 . . ?
C300 C303 H30L 109.5 . . ?
H30J C303 H30L 109.5 . . ?
H30K C303 H30L 109.5 . . ?
C302 C304 H30M 109.5 . . ?
C302 C304 H30N 109.5 . . ?
H30M C304 H30N 109.5 . . ?
C302 C304 H30O 109.5 . . ?
H30M C304 H30O 109.5 . . ?
H30N C304 H30O 109.5 . . ?
F101 C150 F100 106.1(16) . . ?
F101 C150 F102 108.4(10) . . ?
F100 C150 F102 105.3(13) . . ?
F101 C150 C104 111.2(10) . . ?
F100 C150 C104 112.8(10) . . ?
F102 C150 C104 112.6(13) . . ?
F3 C151 F2 106(3) . . ?
F3 C151 F1 114(3) . . ?
F2 C151 F1 111(4) . . ?
F3 C151 C104 107(3) . . ?
F2 C151 C104 109(2) . . ?
F1 C151 C104 110(2) . . ?
F11 C111 F10 117.6(11) . . ?
F11 C111 F12 102.4(9) . . ?
F10 C111 F12 101.9(10) . . ?
F11 C111 C108 112.3(8) . . ?
F10 C111 C108 111.4(7) . . ?
F12 C111 C108 110.1(6) . . ?
F21 C120 F22 112.5(15) . . ?
F21 C120 F20 100.0(14) . . ?
F22 C120 F20 110.6(13) . . ?
F21 C120 C108 111.6(11) . . ?
F22 C120 C108 110.1(12) . . ?
F20 C120 C108 111.8(12) . . ?
C1 Sn1 Zr1 135.87(3) . . ?
C1 Sn1 Zr2 140.80(3) . . ?
Zr1 Sn1 Zr2 72.463(4) . . ?
C1 Sn1 H501 105.7(8) . . ?
Zr1 Sn1 H501 109.0(8) . . ?
Zr2 Sn1 H501 37.3(8) . . ?
C1 Sn1 H502 102.3(7) . . ?
Zr1 Sn1 H502 36.7(7) . . ?
Zr2 Sn1 H502 109.1(7) . . ?
H501 Sn1 H502 144.7(11) . . ?
C1 Sn1 H503 95.8(10) . . ?
Zr1 Sn1 H503 106.2(10) . . ?
Zr2 Sn1 H503 100.3(10) . . ?
H501 Sn1 H503 96.7(13) . . ?
H502 Sn1 H503 101.4(12) . . ?
C1 Sn2 Zr1 144.4(3) . . ?
C1 Sn2 Zr2 136.4(3) . . ?
Zr1 Sn2 Zr2 72.58(14) . . ?
C1 Sn2 H501 100.3(7) . . ?
Zr1 Sn2 H501 107.5(7) . . ?
Zr2 Sn2 H501 36.3(7) . . ?
C1 Sn2 H502 105.9(8) . . ?
Zr1 Sn2 H502 38.6(8) . . ?
Zr2 Sn2 H502 108.1(8) . . ?
H501 Sn2 H502 136.8(11) . . ?
C1 Sn2 HN2 97.6 . . ?
Zr1 Sn2 HN2 97.6 . . ?
Zr2 Sn2 HN2 97.6 . . ?
H501 Sn2 HN2 102.5 . . ?
H502 Sn2 HN2 107.3 . . ?

_refine_diff_density_max         1.475
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.088



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

data_MW206_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2142084'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 Ge W'
_chemical_formula_sum            'C46 H60 Ge W'
_chemical_formula_weight         869.38

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3996(2)
_cell_length_b                   11.9230(3)
_cell_length_c                   21.0264(5)
_cell_angle_alpha                76.7860(10)
_cell_angle_beta                 87.3990(10)
_cell_angle_gamma                74.3220(10)
_cell_volume                     1973.44(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      32.13

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    3.704
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            43725
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         33.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13355
_reflns_number_gt                11820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.3671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13355
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C -0.1510(2) 0.42762(16) 0.77019(9) 0.0132(4) Uani 1 1 d . . . . .
H3 H -0.211235 0.463230 0.803120 0.016 Uiso 1 1 calc R U . . .
C2 C 0.0187(2) 0.37515(15) 0.77850(9) 0.0107(3) Uani 1 1 d . . . . .
C4 C -0.2321(2) 0.42814(17) 0.71425(9) 0.0140(4) Uani 1 1 d . . . . .
H4 H -0.347931 0.463084 0.709013 0.017 Uiso 1 1 calc R U . . .
C5 C -0.1436(2) 0.37750(16) 0.66594(9) 0.0128(4) Uani 1 1 d . . . . .
H5 H -0.199654 0.380233 0.627147 0.015 Uiso 1 1 calc R U . . .
C6 C 0.0264(2) 0.32238(15) 0.67289(9) 0.0104(3) Uani 1 1 d . . . . .
C7 C 0.1137(2) 0.27963(16) 0.61572(9) 0.0097(3) Uani 1 1 d . . . . .
C8 C 0.2247(2) 0.34095(16) 0.58043(9) 0.0111(3) Uani 1 1 d . . . . .
C9 C 0.3006(2) 0.30497(17) 0.52536(9) 0.0142(4) Uani 1 1 d . . . . .
H9 H 0.377623 0.344637 0.502779 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1559(2) 0.15551(16) 0.53647(9) 0.0129(4) Uani 1 1 d . . . . .
H11 H 0.131559 0.092897 0.521086 0.015 Uiso 1 1 calc R U . . .
C10 C 0.2674(2) 0.21288(17) 0.50230(9) 0.0138(4) Uani 1 1 d . . . . .
C12 C 0.0778(2) 0.18597(16) 0.59258(9) 0.0118(4) Uani 1 1 d . . . . .
C13 C 0.2506(2) 0.45356(16) 0.59613(9) 0.0128(4) Uani 1 1 d . . . . .
H13 H 0.201470 0.460333 0.639766 0.015 Uiso 1 1 calc R U . . .
C15 C 0.1576(3) 0.56348(18) 0.54551(11) 0.0212(4) Uani 1 1 d . . . . .
H15A H 0.201579 0.557976 0.502020 0.032 Uiso 1 1 calc R U . . .
H15B H 0.172112 0.635901 0.556285 0.032 Uiso 1 1 calc R U . . .
H15C H 0.039710 0.566915 0.545821 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4334(2) 0.45031(19) 0.59998(11) 0.0196(4) Uani 1 1 d . . . . .
H14A H 0.482690 0.449441 0.556878 0.029 Uiso 1 1 calc R U . . .
H14B H 0.491479 0.378184 0.631582 0.029 Uiso 1 1 calc R U . . .
H14C H 0.443159 0.521219 0.613926 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0192(3) -0.01713(17) 0.63760(11) 0.0192(4) Uani 1 1 d . . . . .
H22A H 0.045370 -0.040411 0.595762 0.029 Uiso 1 1 calc R U . . .
H22B H -0.064882 -0.054650 0.659693 0.029 Uiso 1 1 calc R U . . .
H22C H 0.119386 -0.043465 0.665130 0.029 Uiso 1 1 calc R U . . .
C23 C -0.0473(2) 0.11968(16) 0.62538(10) 0.0146(4) Uani 1 1 d . . . . .
H23 H -0.075304 0.141176 0.668563 0.017 Uiso 1 1 calc R U . . .
C24 C -0.2078(3) 0.15825(19) 0.58408(11) 0.0221(4) Uani 1 1 d . . . . .
H24A H -0.251191 0.245401 0.575421 0.033 Uiso 1 1 calc R U . . .
H24B H -0.289900 0.120682 0.607960 0.033 Uiso 1 1 calc R U . . .
H24C H -0.184604 0.133224 0.542589 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1034(2) 0.38269(16) 0.83843(9) 0.0109(3) Uani 1 1 d . . . . .
C26 C 0.1683(2) 0.48062(17) 0.83673(9) 0.0132(4) Uani 1 1 d . . . . .
C27 C 0.2423(2) 0.48757(17) 0.89290(10) 0.0149(4) Uani 1 1 d . . . . .
H27 H 0.285311 0.553937 0.891829 0.018 Uiso 1 1 calc R U . . .
C28 C 0.2558(2) 0.40074(17) 0.95071(9) 0.0134(4) Uani 1 1 d . . . . .
C29 C 0.1914(2) 0.30476(17) 0.95138(9) 0.0127(4) Uani 1 1 d . . . . .
H29 H 0.200519 0.244430 0.990393 0.015 Uiso 1 1 calc R U . . .
C30 C 0.1139(2) 0.29404(16) 0.89662(9) 0.0110(3) Uani 1 1 d . . . . .
C31 C 0.1538(3) 0.58035(17) 0.77518(10) 0.0180(4) Uani 1 1 d . . . . .
H31 H 0.136461 0.547162 0.737242 0.022 Uiso 1 1 calc R U . . .
C32 C 0.0030(3) 0.6843(2) 0.77830(12) 0.0287(5) Uani 1 1 d . . . . .
H32A H -0.007349 0.745633 0.737613 0.043 Uiso 1 1 calc R U . . .
H32B H 0.016013 0.718658 0.815240 0.043 Uiso 1 1 calc R U . . .
H32C H -0.096622 0.655447 0.784044 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3093(3) 0.6251(2) 0.76207(12) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.406747 0.556768 0.764603 0.039 Uiso 1 1 calc R U . . .
H33B H 0.320009 0.669529 0.794818 0.039 Uiso 1 1 calc R U . . .
H33C H 0.300769 0.677753 0.718391 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3346(2) 0.41188(18) 1.01189(10) 0.0163(4) Uani 1 1 d . . . . .
H34 H 0.375177 0.485407 1.000331 0.020 Uiso 1 1 calc R U . . .
C35 C 0.2093(3) 0.4269(2) 1.06635(11) 0.0241(5) Uani 1 1 d . . . . .
H35A H 0.118054 0.498407 1.051132 0.036 Uiso 1 1 calc R U . . .
H35B H 0.263398 0.435589 1.104607 0.036 Uiso 1 1 calc R U . . .
H35C H 0.166044 0.356516 1.078259 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4834(3) 0.3056(2) 1.03569(11) 0.0235(5) Uani 1 1 d . . . . .
H36A H 0.446917 0.232256 1.048298 0.035 Uiso 1 1 calc R U . . .
H36B H 0.535165 0.317770 1.073505 0.035 Uiso 1 1 calc R U . . .
H36C H 0.563715 0.298504 1.000553 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0314(2) 0.19348(17) 0.90281(9) 0.0143(4) Uani 1 1 d . . . . .
H37 H 0.000536 0.191031 0.857863 0.017 Uiso 1 1 calc R U . . .
C38 C -0.1280(2) 0.22181(19) 0.94133(10) 0.0195(4) Uani 1 1 d . . . . .
H38A H -0.202833 0.296938 0.918020 0.029 Uiso 1 1 calc R U . . .
H38B H -0.101548 0.229633 0.984751 0.029 Uiso 1 1 calc R U . . .
H38C H -0.181700 0.156993 0.945858 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1437(3) 0.07074(18) 0.93440(11) 0.0210(4) Uani 1 1 d . . . . .
H39A H 0.088501 0.008778 0.932777 0.032 Uiso 1 1 calc R U . . .
H39B H 0.166935 0.068395 0.980015 0.032 Uiso 1 1 calc R U . . .
H39C H 0.247733 0.056410 0.910653 0.032 Uiso 1 1 calc R U . . .
C50 C 0.2813(3) 0.00616(18) 0.75953(12) 0.0229(5) Uani 1 1 d . . . . .
H50 H 0.166249 0.057651 0.761613 0.027 Uiso 1 1 calc R U . A 1
C51 C 0.3849(3) 0.01423(19) 0.70457(11) 0.0232(5) Uani 1 1 d . . . . .
H51 H 0.354839 0.072114 0.661529 0.028 Uiso 1 1 calc R U . B 1
C52 C 0.5362(3) -0.07579(19) 0.71987(11) 0.0232(5) Uani 1 1 d . . . . .
H52 H 0.628437 -0.096035 0.689183 0.028 Uiso 1 1 calc R U . C 1
C53 C 0.5207(3) -0.14282(18) 0.78491(11) 0.0204(4) Uani 1 1 d . . . . .
H53 H 0.602662 -0.217659 0.807562 0.024 Uiso 1 1 calc R U . D 1
C54 C 0.3645(3) -0.09020(18) 0.81031(12) 0.0218(4) Uani 1 1 d . . . . .
H54 H 0.317531 -0.121204 0.853212 0.026 Uiso 1 1 calc R U . E 1
C55 C 0.6001(3) 0.14329(19) 0.85953(11) 0.0201(4) Uani 1 1 d . . . . .
H55 H 0.529051 0.215113 0.873568 0.024 Uiso 1 1 calc R U . F 1
C56 C 0.7082(3) 0.14542(18) 0.80509(11) 0.0203(4) Uani 1 1 d . . . . .
H56 H 0.725035 0.218854 0.774593 0.024 Uiso 1 1 calc R U . G 1
C57 C 0.7929(2) 0.02599(19) 0.80331(11) 0.0207(4) Uani 1 1 d . . . . .
H57 H 0.882961 0.000137 0.772773 0.025 Uiso 1 1 calc R U . H 1
C58 C 0.7391(2) -0.04952(18) 0.85814(10) 0.0195(4) Uani 1 1 d . . . . .
H58 H 0.785605 -0.138095 0.872177 0.023 Uiso 1 1 calc R U . I 1
C59 C 0.6154(3) 0.02213(19) 0.89214(10) 0.0194(4) Uani 1 1 d . . . . .
H59 H 0.562752 -0.006484 0.934135 0.023 Uiso 1 1 calc R U . J 1
C1 C 0.1094(2) 0.31932(15) 0.73060(9) 0.0099(3) Uani 1 1 d . . . . .
W1 W 0.51892(2) 0.04361(2) 0.79032(2) 0.01099(5) Uani 0.9691(14) 1 d . . P K 1
Ge1 Ge 0.34726(4) 0.24655(3) 0.75362(2) 0.01045(6) Uani 0.9691(14) 1 d . . P K
1
W2 W 0.4802(10) 0.0311(5) 0.8174(6) 0.0248(18) Uani 0.0309(14) 1 d . . P K 2
Ge2 Ge 0.3763(14) 0.2358(10) 0.7394(6) 0.01045(6) Uani 0.0309(14) 1 d . . P K 2
C16 C 0.5312(3) 0.1547(2) 0.44054(12) 0.0266(5) Uani 1 1 d . . . . .
H16A H 0.574951 0.128204 0.400879 0.040 Uiso 1 1 calc R U . . .
H16B H 0.575055 0.091107 0.478993 0.040 Uiso 1 1 calc R U . . .
H16C H 0.564720 0.226436 0.442681 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3429(2) 0.18350(17) 0.43909(9) 0.0164(4) Uani 1 1 d . . . . .
H17 H 0.311664 0.111537 0.432778 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2713(3) 0.2875(2) 0.38138(11) 0.0344(6) Uani 1 1 d . . . . .
H18A H 0.324099 0.269702 0.340987 0.052 Uiso 1 1 calc R U . . .
H18B H 0.292259 0.360787 0.388448 0.052 Uiso 1 1 calc R U . . .
H18C H 0.151897 0.298644 0.377798 0.052 Uiso 1 1 calc R U . . .
H100 H 0.410(3) 0.3536(19) 0.7579(10) 0.015(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C4 1.384(3) . ?
C3 C2 1.394(3) . ?
C3 H3 0.9500 . ?
C2 C1 1.415(3) . ?
C2 C25 1.507(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C1 1.415(3) . ?
C6 C7 1.497(2) . ?
C7 C8 1.418(3) . ?
C7 C12 1.421(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.525(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C11 C10 1.386(3) . ?
C11 C12 1.397(3) . ?
C11 H11 0.9500 . ?
C10 C17 1.519(3) . ?
C12 C23 1.529(3) . ?
C13 C14 1.531(3) . ?
C13 C15 1.531(3) . ?
C13 H13 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 C23 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.540(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.409(3) . ?
C25 C30 1.411(2) . ?
C26 C27 1.388(3) . ?
C26 C31 1.528(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 C34 1.521(3) . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C37 1.518(3) . ?
C31 C32 1.525(3) . ?
C31 C33 1.531(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(3) . ?
C34 C35 1.528(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.530(3) . ?
C37 C38 1.531(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 C51 1.416(3) . ?
C50 C54 1.422(3) . ?
C50 W2 2.232(4) . ?
C50 W1 2.310(2) . ?
C50 H50 1.0000 . ?
C51 C52 1.419(3) . ?
C51 W1 2.308(2) . ?
C51 W2 2.606(9) . ?
C51 H51 1.0000 . ?
C52 C53 1.437(3) . ?
C52 W1 2.253(2) . ?
C52 W2 2.615(10) . ?
C52 H52 1.0000 . ?
C53 C54 1.430(3) . ?
C53 W1 2.248(2) . ?
C53 W2 2.265(5) . ?
C53 H53 1.0000 . ?
C54 W2 1.983(7) . ?
C54 W1 2.273(2) . ?
C54 H54 1.0000 . ?
C55 C59 1.424(3) . ?
C55 C56 1.428(3) . ?
C55 W2 2.222(4) . ?
C55 W1 2.305(2) . ?
C55 H55 1.0000 . ?
C56 C57 1.418(3) . ?
C56 W1 2.314(2) . ?
C56 W2 2.607(10) . ?
C56 H56 1.0000 . ?
C57 C58 1.429(3) . ?
C57 W1 2.277(2) . ?
C57 W2 2.615(10) . ?
C57 H57 1.0000 . ?
C58 C59 1.433(3) . ?
C58 W2 2.247(5) . ?
C58 W1 2.2568(19) . ?
C58 H58 1.0000 . ?
C59 W2 1.947(6) . ?
C59 W1 2.259(2) . ?
C59 H59 1.0000 . ?
C1 Ge1 1.9842(18) . ?
C1 Ge2 2.190(11) . ?
W1 Ge1 2.4271(3) . ?
Ge1 H100 1.53(2) . ?
W2 Ge2 2.560(14) . ?
Ge2 H100 1.64(2) . ?
C16 C17 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.532(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C2 120.38(18) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C2 C1 120.47(17) . . ?
C3 C2 C25 118.51(16) . . ?
C1 C2 C25 121.00(16) . . ?
C3 C4 C5 119.72(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.60(18) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.95(17) . . ?
C5 C6 C7 117.58(16) . . ?
C1 C6 C7 123.22(16) . . ?
C8 C7 C12 119.10(16) . . ?
C8 C7 C6 119.01(16) . . ?
C12 C7 C6 121.67(16) . . ?
C9 C8 C7 119.26(17) . . ?
C9 C8 C13 118.16(17) . . ?
C7 C8 C13 122.26(16) . . ?
C10 C9 C8 122.27(18) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C10 C11 C12 122.72(18) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C10 C9 117.79(17) . . ?
C11 C10 C17 121.84(18) . . ?
C9 C10 C17 120.23(18) . . ?
C11 C12 C7 118.81(17) . . ?
C11 C12 C23 118.53(17) . . ?
C7 C12 C23 122.63(17) . . ?
C8 C13 C14 112.91(16) . . ?
C8 C13 C15 109.57(15) . . ?
C14 C13 C15 110.66(17) . . ?
C8 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 C22 113.16(16) . . ?
C12 C23 C24 110.91(16) . . ?
C22 C23 C24 108.43(16) . . ?
C12 C23 H23 108.1 . . ?
C22 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.94(17) . . ?
C26 C25 C2 119.68(16) . . ?
C30 C25 C2 120.36(16) . . ?
C27 C26 C25 118.88(17) . . ?
C27 C26 C31 119.82(17) . . ?
C25 C26 C31 121.27(17) . . ?
C26 C27 C28 122.31(18) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 117.96(17) . . ?
C29 C28 C34 120.86(17) . . ?
C27 C28 C34 121.17(17) . . ?
C28 C29 C30 122.15(17) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 118.75(17) . . ?
C29 C30 C37 119.23(16) . . ?
C25 C30 C37 121.83(16) . . ?
C32 C31 C26 110.61(17) . . ?
C32 C31 C33 110.20(18) . . ?
C26 C31 C33 113.33(18) . . ?
C32 C31 H31 107.5 . . ?
C26 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 C36 111.52(17) . . ?
C28 C34 C35 111.58(17) . . ?
C36 C34 C35 110.57(17) . . ?
C28 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 C39 113.20(16) . . ?
C30 C37 C38 108.92(16) . . ?
C39 C37 C38 110.74(16) . . ?
C30 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C51 C50 C54 109.01(19) . . ?
C51 C50 W2 88.2(4) . . ?
C54 C50 W2 61.1(3) . . ?
C51 C50 W1 72.08(12) . . ?
C54 C50 W1 70.54(12) . . ?
C51 C50 H50 125.5 . . ?
C54 C50 H50 125.5 . . ?
W1 C50 H50 125.5 . . ?
C50 C51 C52 108.82(19) . . ?
C50 C51 W1 72.20(12) . . ?
C52 C51 W1 69.77(12) . . ?
C50 C51 W2 58.9(3) . . ?
C52 C51 W2 74.58(18) . . ?
C50 C51 H51 125.6 . . ?
C52 C51 H51 125.6 . . ?
W1 C51 H51 125.6 . . ?
C51 C52 C53 106.5(2) . . ?
C51 C52 W1 74.01(12) . . ?
C53 C52 W1 71.17(12) . . ?
C51 C52 W2 73.89(15) . . ?
C53 C52 W2 59.9(3) . . ?
C51 C52 H52 126.5 . . ?
C53 C52 H52 126.5 . . ?
W1 C52 H52 126.5 . . ?
C54 C53 C52 109.14(18) . . ?
C54 C53 W1 72.54(11) . . ?
C52 C53 W1 71.58(11) . . ?
C54 C53 W2 60.0(3) . . ?
C52 C53 W2 86.8(4) . . ?
C54 C53 H53 125.4 . . ?
C52 C53 H53 125.4 . . ?
W1 C53 H53 125.4 . . ?
C50 C54 C53 106.5(2) . . ?
C50 C54 W2 80.1(2) . . ?
C53 C54 W2 81.4(3) . . ?
C50 C54 W1 73.33(12) . . ?
C53 C54 W1 70.58(12) . . ?
C50 C54 H54 126.6 . . ?
C53 C54 H54 126.6 . . ?
W1 C54 H54 126.6 . . ?
C59 C55 C56 108.78(19) . . ?
C59 C55 W2 59.9(3) . . ?
C56 C55 W2 88.4(4) . . ?
C59 C55 W1 70.05(12) . . ?
C56 C55 W1 72.35(12) . . ?
C59 C55 H55 125.6 . . ?
C56 C55 H55 125.6 . . ?
W1 C55 H55 125.6 . . ?
C57 C56 C55 108.49(19) . . ?
C57 C56 W1 70.57(12) . . ?
C55 C56 W1 71.64(12) . . ?
C57 C56 W2 74.59(17) . . ?
C55 C56 W2 58.4(3) . . ?
C57 C56 H56 125.7 . . ?
C55 C56 H56 125.7 . . ?
W1 C56 H56 125.7 . . ?
C56 C57 C58 106.89(19) . . ?
C56 C57 W1 73.47(12) . . ?
C58 C57 W1 70.87(11) . . ?
C56 C57 W2 73.91(15) . . ?
C58 C57 W2 59.2(3) . . ?
C56 C57 H57 126.4 . . ?
C58 C57 H57 126.4 . . ?
W1 C57 H57 126.4 . . ?
C57 C58 C59 109.46(18) . . ?
C57 C58 W2 87.8(4) . . ?
C59 C58 W2 59.0(3) . . ?
C57 C58 W1 72.39(11) . . ?
C59 C58 W1 71.57(11) . . ?
C57 C58 H58 125.2 . . ?
C59 C58 H58 125.2 . . ?
W1 C58 H58 125.2 . . ?
C55 C59 C58 106.29(19) . . ?
C55 C59 W2 80.9(3) . . ?
C58 C59 W2 81.8(3) . . ?
C55 C59 W1 73.61(12) . . ?
C58 C59 W1 71.43(12) . . ?
C55 C59 H59 126.6 . . ?
C58 C59 H59 126.6 . . ?
W1 C59 H59 126.6 . . ?
C2 C1 C6 118.82(16) . . ?
C2 C1 Ge1 113.66(13) . . ?
C6 C1 Ge1 127.51(13) . . ?
C2 C1 Ge2 122.9(3) . . ?
C6 C1 Ge2 118.2(3) . . ?
C53 W1 C52 37.25(8) . . ?
C53 W1 C58 84.18(8) . . ?
C52 W1 C58 103.90(8) . . ?
C53 W1 C59 104.06(8) . . ?
C52 W1 C59 136.03(8) . . ?
C58 W1 C59 37.00(8) . . ?
C53 W1 C54 36.89(8) . . ?
C52 W1 C54 62.17(9) . . ?
C58 W1 C54 102.52(8) . . ?
C59 W1 C54 100.31(8) . . ?
C53 W1 C57 101.92(8) . . ?
C52 W1 C57 99.38(8) . . ?
C58 W1 C57 36.74(8) . . ?
C59 W1 C57 62.01(8) . . ?
C54 W1 C57 133.24(8) . . ?
C53 W1 C55 140.09(8) . . ?
C52 W1 C55 159.90(8) . . ?
C58 W1 C55 60.14(7) . . ?
C59 W1 C55 36.35(7) . . ?
C54 W1 C55 130.01(8) . . ?
C57 W1 C55 60.53(8) . . ?
C53 W1 C51 60.29(8) . . ?
C52 W1 C51 36.22(8) . . ?
C58 W1 C51 139.87(8) . . ?
C59 W1 C51 160.81(8) . . ?
C54 W1 C51 60.56(8) . . ?
C57 W1 C51 128.92(8) . . ?
C55 W1 C51 159.10(7) . . ?
C53 W1 C50 60.15(7) . . ?
C52 W1 C50 60.68(8) . . ?
C58 W1 C50 138.58(8) . . ?
C59 W1 C50 128.50(9) . . ?
C54 W1 C50 36.13(7) . . ?
C57 W1 C50 159.64(8) . . ?
C55 W1 C50 139.25(8) . . ?
C51 W1 C50 35.71(8) . . ?
C53 W1 C56 137.85(7) . . ?
C52 W1 C56 127.01(9) . . ?
C58 W1 C56 60.01(7) . . ?
C59 W1 C56 60.93(8) . . ?
C54 W1 C56 160.64(8) . . ?
C57 W1 C56 35.96(7) . . ?
C55 W1 C56 36.02(8) . . ?
C51 W1 C56 137.94(8) . . ?
C50 W1 C56 160.83(7) . . ?
C53 W1 Ge1 138.74(5) . . ?
C52 W1 Ge1 115.31(6) . . ?
C58 W1 Ge1 136.69(6) . . ?
C59 W1 Ge1 108.62(5) . . ?
C54 W1 Ge1 111.35(5) . . ?
C57 W1 Ge1 115.29(5) . . ?
C55 W1 Ge1 77.32(5) . . ?
C51 W1 Ge1 81.90(5) . . ?
C50 W1 Ge1 79.73(5) . . ?
C56 W1 Ge1 81.26(5) . . ?
C1 Ge1 W1 134.74(5) . . ?
C1 Ge1 H100 103.4(8) . . ?
W1 Ge1 H100 120.9(8) . . ?
C59 W2 C54 124.6(6) . . ?
C59 W2 C55 39.26(11) . . ?
C54 W2 C55 161.4(8) . . ?
C59 W2 C50 159.9(8) . . ?
C54 W2 C50 38.86(11) . . ?
C55 W2 C50 152.5(2) . . ?
C59 W2 C58 39.14(11) . . ?
C54 W2 C58 113.2(2) . . ?
C55 W2 C58 61.53(13) . . ?
C50 W2 C58 145.0(3) . . ?
C59 W2 C53 114.8(2) . . ?
C54 W2 C53 38.64(11) . . ?
C55 W2 C53 145.0(3) . . ?
C50 W2 C53 61.06(13) . . ?
C58 W2 C53 84.00(18) . . ?
C59 W2 Ge2 117.3(3) . . ?
C54 W2 Ge2 115.6(3) . . ?
C55 W2 Ge2 78.2(3) . . ?
C50 W2 Ge2 76.8(3) . . ?
C58 W2 Ge2 125.6(6) . . ?
C53 W2 Ge2 122.6(6) . . ?
C59 W2 C51 162.9(6) . . ?
C54 W2 C51 58.60(17) . . ?
C55 W2 C51 139.9(6) . . ?
C50 W2 C51 32.90(14) . . ?
C58 W2 C51 124.0(5) . . ?
C53 W2 C51 55.51(18) . . ?
Ge2 W2 C51 67.8(4) . . ?
C59 W2 C56 59.14(19) . . ?
C54 W2 C56 160.2(6) . . ?
C55 W2 C56 33.21(15) . . ?
C50 W2 C56 140.8(6) . . ?
C58 W2 C56 55.62(19) . . ?
C53 W2 C56 121.7(5) . . ?
Ge2 W2 C56 70.5(4) . . ?
C51 W2 C56 111.7(6) . . ?
C59 W2 C52 132.5(3) . . ?
C54 W2 C52 59.2(2) . . ?
C55 W2 C52 136.1(6) . . ?
C50 W2 C52 56.13(19) . . ?
C58 W2 C52 93.5(3) . . ?
C53 W2 C52 33.29(15) . . ?
Ge2 W2 C52 91.4(6) . . ?
C51 W2 C52 31.54(13) . . ?
C56 W2 C52 103.1(5) . . ?
C59 W2 C57 59.5(2) . . ?
C54 W2 C57 130.0(3) . . ?
C55 W2 C57 56.3(2) . . ?
C50 W2 C57 137.1(6) . . ?
C58 W2 C57 33.09(15) . . ?
C53 W2 C57 91.8(3) . . ?
Ge2 W2 C57 94.6(6) . . ?
C51 W2 C57 104.8(5) . . ?
C56 W2 C57 31.51(14) . . ?
C52 W2 C57 82.7(4) . . ?
C1 Ge2 W2 118.5(6) . . ?
C1 Ge2 H100 91.6(9) . . ?
W2 Ge2 H100 119.3(9) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 C16 112.37(17) . . ?
C10 C17 C18 109.79(16) . . ?
C16 C17 C18 110.32(19) . . ?
C10 C17 H17 108.1 . . ?
C16 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
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 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.111



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

data_mw222_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2142087'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H61 Sn W, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H68 Sn W'
_chemical_formula_weight         959.58

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5594(2)
_cell_length_b                   11.4818(2)
_cell_length_c                   30.5835(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.1790(10)
_cell_angle_gamma                90
_cell_volume                     5060.58(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9524
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      31.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    2.792
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            87692
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16739
_reflns_number_gt                12634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The structure contains 1.5 hexane molecules, 
one of which is highly disordered. No satisfactory model for 
this solvate molecule could be developed.
This disordered hexane molecule was squeezed, 
the other half hexane molecule could be modeled without disordering.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+6.6709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16739
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.53137(2) 0.31231(2) 0.28336(2) 0.01472(4) Uani 1 1 d . . . . .
C1 C 0.3788(2) 0.2256(3) 0.39984(10) 0.0144(5) Uani 1 1 d . . . . .
Sn1 Sn 0.45570(2) 0.18236(2) 0.34519(2) 0.01428(5) Uani 1 1 d . . . . .
C3 C 0.3846(2) 0.2646(3) 0.47836(10) 0.0165(6) Uani 1 1 d . . . . .
H3 H 0.419013 0.287257 0.505776 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4277(2) 0.2627(3) 0.44035(10) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.2922(2) 0.2337(3) 0.47644(11) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.263935 0.232625 0.502578 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2411(2) 0.2042(3) 0.43607(11) 0.0175(6) Uani 1 1 d . . . . .
H5 H 0.176887 0.186712 0.434404 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2836(2) 0.2003(3) 0.39794(10) 0.0149(5) Uani 1 1 d . . . . .
C8 C 0.6021(2) 0.2475(3) 0.46216(10) 0.0159(6) Uani 1 1 d . . . . .
C7 C 0.5246(2) 0.3122(3) 0.44367(10) 0.0145(5) Uani 1 1 d . . . . .
C9 C 0.6896(2) 0.3000(3) 0.46803(11) 0.0188(6) Uani 1 1 d . . . . .
H9 H 0.742029 0.255809 0.480443 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7018(2) 0.4146(3) 0.45627(10) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.6246(2) 0.4772(3) 0.43695(10) 0.0158(6) Uani 1 1 d . . . . .
H11 H 0.632632 0.555496 0.428149 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5358(2) 0.4286(3) 0.43014(9) 0.0129(5) Uani 1 1 d . . . . .
C13 C 0.5938(2) 0.1218(3) 0.47711(12) 0.0240(7) Uani 1 1 d . . . . .
H13 H 0.531277 0.092864 0.463699 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5982(3) 0.1139(4) 0.52729(14) 0.0356(9) Uani 1 1 d . . . . .
H14A H 0.544694 0.154442 0.536326 0.053 Uiso 1 1 calc R U . . .
H14B H 0.655590 0.150400 0.541568 0.053 Uiso 1 1 calc R U . . .
H14C H 0.597116 0.031973 0.536141 0.053 Uiso 1 1 calc R U . . .
H102 H 0.381(3) 0.078(4) 0.3174(14) 0.038(12) Uiso 1 1 d . . . . .
C15 C 0.6667(3) 0.0421(3) 0.46058(16) 0.0369(10) Uani 1 1 d . . . . .
H15A H 0.667001 0.055249 0.428935 0.055 Uiso 1 1 calc R U . . .
H15B H 0.651290 -0.039462 0.465541 0.055 Uiso 1 1 calc R U . . .
H15C H 0.728124 0.059900 0.476727 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7975(2) 0.4707(3) 0.46306(11) 0.0212(7) Uani 1 1 d . . . . .
H16 H 0.789284 0.554602 0.454559 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8412(2) 0.4667(3) 0.51160(12) 0.0264(7) Uani 1 1 d . . . . .
H17A H 0.849589 0.385368 0.521085 0.040 Uiso 1 1 calc R U . . .
H17B H 0.800410 0.506179 0.529752 0.040 Uiso 1 1 calc R U . . .
H17C H 0.901597 0.505857 0.515049 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8607(3) 0.4161(4) 0.43301(13) 0.0325(9) Uani 1 1 d . . . . .
H18A H 0.831422 0.421878 0.402196 0.049 Uiso 1 1 calc R U . . .
H18B H 0.871158 0.333902 0.440896 0.049 Uiso 1 1 calc R U . . .
H18C H 0.920301 0.457246 0.436637 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4525(2) 0.5011(3) 0.40954(10) 0.0146(6) Uani 1 1 d . . . . .
H19 H 0.411571 0.448841 0.389094 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3950(2) 0.5455(3) 0.44423(11) 0.0221(7) Uani 1 1 d . . . . .
H20A H 0.341020 0.588365 0.429605 0.033 Uiso 1 1 calc R U . . .
H20B H 0.433130 0.597206 0.464882 0.033 Uiso 1 1 calc R U . . .
H20C H 0.374012 0.479225 0.460432 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4785(2) 0.6043(3) 0.38238(11) 0.0200(6) Uani 1 1 d . . . . .
H21A H 0.517025 0.577142 0.360640 0.030 Uiso 1 1 calc R U . . .
H21B H 0.513136 0.661477 0.401997 0.030 Uiso 1 1 calc R U . . .
H21C H 0.421915 0.640429 0.367045 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2235(2) 0.1784(3) 0.35428(10) 0.0161(6) Uani 1 1 d . . . . .
C23 C 0.2011(2) 0.0649(3) 0.33942(10) 0.0164(6) Uani 1 1 d . . . . .
C24 C 0.1446(2) 0.0500(3) 0.29894(11) 0.0196(6) Uani 1 1 d . . . . .
H24 H 0.129252 -0.026727 0.288852 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1099(2) 0.1445(3) 0.27270(11) 0.0221(7) Uani 1 1 d . . . . .
C26 C 0.1326(2) 0.2553(3) 0.28833(12) 0.0224(7) Uani 1 1 d . . . . .
H26 H 0.110099 0.320491 0.270892 0.027 Uiso 1 1 calc R U . . .
C27 C 0.1879(2) 0.2744(3) 0.32912(11) 0.0200(6) Uani 1 1 d . . . . .
C28 C 0.2347(2) -0.0409(3) 0.36724(11) 0.0183(6) Uani 1 1 d . . . . .
H28 H 0.287501 -0.014982 0.389638 0.022 Uiso 1 1 calc R U . . .
C29 C 0.2700(2) -0.1396(3) 0.34092(12) 0.0226(7) Uani 1 1 d . . . . .
H29A H 0.218472 -0.171572 0.320317 0.034 Uiso 1 1 calc R U . . .
H29B H 0.296488 -0.200966 0.361166 0.034 Uiso 1 1 calc R U . . .
H29C H 0.317864 -0.109837 0.324323 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1581(3) -0.0851(3) 0.39239(13) 0.0285(8) Uani 1 1 d . . . . .
H30A H 0.103695 -0.106957 0.371318 0.043 Uiso 1 1 calc R U . . .
H30B H 0.140983 -0.023432 0.411870 0.043 Uiso 1 1 calc R U . . .
H30C H 0.180502 -0.153147 0.410097 0.043 Uiso 1 1 calc R U . . .
C31 C 0.0505(3) 0.1216(4) 0.22867(12) 0.0282(8) Uani 1 1 d . . . . .
H31 H 0.013981 0.049683 0.232796 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1124(3) 0.0914(6) 0.19335(15) 0.0617(18) Uani 1 1 d . . . . .
H32A H 0.073296 0.075517 0.165185 0.093 Uiso 1 1 calc R U . . .
H32B H 0.149733 0.022397 0.202659 0.093 Uiso 1 1 calc R U . . .
H32C H 0.153586 0.157208 0.189757 0.093 Uiso 1 1 calc R U . . .
C33 C -0.0196(3) 0.2155(4) 0.21400(17) 0.0505(14) Uani 1 1 d . . . . .
H33A H 0.012745 0.286566 0.207106 0.076 Uiso 1 1 calc R U . . .
H33B H -0.056483 0.231577 0.237741 0.076 Uiso 1 1 calc R U . . .
H33C H -0.060634 0.189348 0.187631 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2023(2) 0.3991(3) 0.34694(12) 0.0240(7) Uani 1 1 d . . . . .
H34 H 0.251774 0.395484 0.373177 0.029 Uiso 1 1 calc R U . . .
C35 C 0.1143(3) 0.4431(4) 0.36339(13) 0.0313(8) Uani 1 1 d . . . . .
H35A H 0.063997 0.448226 0.338503 0.047 Uiso 1 1 calc R U . . .
H35B H 0.125839 0.520276 0.376709 0.047 Uiso 1 1 calc R U . . .
H35C H 0.096574 0.388925 0.385506 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2359(3) 0.4841(4) 0.31415(16) 0.0397(10) Uani 1 1 d . . . . .
H36A H 0.296597 0.458778 0.307323 0.060 Uiso 1 1 calc R U . . .
H36B H 0.241443 0.562209 0.327143 0.060 Uiso 1 1 calc R U . . .
H36C H 0.191322 0.485652 0.286948 0.060 Uiso 1 1 calc R U . . .
C50 C 0.6485(2) 0.3010(3) 0.34291(11) 0.0215(7) Uani 1 1 d . . . . .
H50 H 0.639553 0.287144 0.374300 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6604(2) 0.2115(3) 0.31088(12) 0.0236(7) Uani 1 1 d . . . . .
H51 H 0.664944 0.125728 0.316365 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6783(2) 0.2712(3) 0.27208(12) 0.0240(7) Uani 1 1 d . . . . .
H52 H 0.696079 0.233305 0.245062 0.029 Uiso 1 1 calc R U . . .
C53 C 0.6749(2) 0.3936(3) 0.27942(12) 0.0234(7) Uani 1 1 d . . . . .
H53 H 0.688828 0.455915 0.258486 0.028 Uiso 1 1 calc R U . . .
C54 C 0.6584(2) 0.4103(3) 0.32359(12) 0.0224(7) Uani 1 1 d . . . . .
H54 H 0.655674 0.487223 0.338679 0.027 Uiso 1 1 calc R U . . .
C55 C 0.3793(2) 0.2767(3) 0.25177(11) 0.0233(7) Uani 1 1 d . . . . .
H55 H 0.327124 0.254801 0.268167 0.028 Uiso 1 1 calc R U . . .
C56 C 0.4416(3) 0.1963(3) 0.23460(11) 0.0247(7) Uani 1 1 d . . . . .
H56 H 0.438423 0.109295 0.235070 0.030 Uiso 1 1 calc R U . . .
C57 C 0.4999(3) 0.2662(3) 0.21139(11) 0.0269(8) Uani 1 1 d . . . . .
H57 H 0.546087 0.235298 0.193021 0.032 Uiso 1 1 calc R U . . .
C58 C 0.4754(3) 0.3848(3) 0.21445(12) 0.0289(8) Uani 1 1 d . . . . .
H58 H 0.502000 0.451455 0.199357 0.035 Uiso 1 1 calc R U . . .
C59 C 0.4005(3) 0.3905(3) 0.23903(12) 0.0284(8) Uani 1 1 d . . . . .
H59 H 0.366729 0.462967 0.245522 0.034 Uiso 1 1 calc R U . . .
C200 C 0.9475(4) 0.7334(4) 0.4782(2) 0.0589(16) Uani 1 1 d . . . . .
H20D H 0.883032 0.752633 0.466642 0.088 Uiso 1 1 calc R U . . .
H20E H 0.950648 0.704180 0.508532 0.088 Uiso 1 1 calc R U . . .
H20F H 0.970233 0.673457 0.459660 0.088 Uiso 1 1 calc R U . . .
C201 C 1.0072(3) 0.8419(4) 0.4781(2) 0.0455(12) Uani 1 1 d . . . . .
H20G H 1.070459 0.823837 0.493090 0.055 Uiso 1 1 calc R U . . .
H20H H 1.012283 0.862814 0.447134 0.055 Uiso 1 1 calc R U . . .
C202 C 0.9710(3) 0.9449(4) 0.50027(17) 0.0398(10) Uani 1 1 d . . . . .
H20I H 0.966952 0.924176 0.531363 0.048 Uiso 1 1 calc R U . . .
H20J H 0.907249 0.961736 0.485639 0.048 Uiso 1 1 calc R U . . .
H101 H 0.536(2) 0.086(3) 0.3742(10) 0.007(8) Uiso 1 1 d . . . . .
H100 H 0.500(3) 0.432(4) 0.3100(15) 0.043(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C57 2.247(3) . ?
W1 C51 2.264(3) . ?
W1 C52 2.264(3) . ?
W1 C56 2.270(3) . ?
W1 C58 2.304(4) . ?
W1 C53 2.308(3) . ?
W1 C50 2.315(3) . ?
W1 C55 2.323(3) . ?
W1 C59 2.354(4) . ?
W1 C54 2.357(3) . ?
W1 Sn1 2.7582(2) . ?
W1 H100 1.69(5) . ?
C1 C2 1.404(4) . ?
C1 C6 1.411(4) . ?
C1 Sn1 2.196(3) . ?
Sn1 H102 1.75(4) . ?
Sn1 H101 1.76(3) . ?
C3 C4 1.384(4) . ?
C3 C2 1.398(4) . ?
C3 H3 0.9500 . ?
C2 C7 1.510(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C22 1.510(4) . ?
C8 C9 1.397(4) . ?
C8 C7 1.402(4) . ?
C8 C13 1.524(5) . ?
C7 C12 1.416(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 C16 1.523(4) . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C12 C19 1.531(4) . ?
C13 C14 1.530(5) . ?
C13 C15 1.540(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.526(5) . ?
C16 C17 1.530(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.525(4) . ?
C19 C20 1.529(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.401(4) . ?
C22 C23 1.403(4) . ?
C23 C24 1.396(4) . ?
C23 C28 1.524(4) . ?
C24 C25 1.400(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 C31 1.516(5) . ?
C26 C27 1.402(5) . ?
C26 H26 0.9500 . ?
C27 C34 1.536(5) . ?
C28 C29 1.521(5) . ?
C28 C30 1.528(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.509(6) . ?
C31 C32 1.541(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.527(5) . ?
C34 C36 1.528(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C50 C54 1.403(5) . ?
C50 C51 1.447(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.426(5) . ?
C51 H51 1.0000 . ?
C52 C53 1.425(5) . ?
C52 H52 1.0000 . ?
C53 C54 1.418(5) . ?
C53 H53 1.0000 . ?
C54 H54 1.0000 . ?
C55 C59 1.410(5) . ?
C55 C56 1.445(5) . ?
C55 H55 1.0000 . ?
C56 C57 1.428(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.414(6) . ?
C57 H57 1.0000 . ?
C58 C59 1.412(6) . ?
C58 H58 1.0000 . ?
C59 H59 1.0000 . ?
C200 C201 1.520(6) . ?
C200 H20D 0.9800 . ?
C200 H20E 0.9800 . ?
C200 H20F 0.9800 . ?
C201 C202 1.496(6) . ?
C201 H20G 0.9900 . ?
C201 H20H 0.9900 . ?
C202 C202 1.524(8) 3_776 ?
C202 H20I 0.9900 . ?
C202 H20J 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57 W1 C51 106.63(14) . . ?
C57 W1 C52 82.34(14) . . ?
C51 W1 C52 36.71(13) . . ?
C57 W1 C56 36.87(13) . . ?
C51 W1 C56 108.30(14) . . ?
C52 W1 C56 104.22(13) . . ?
C57 W1 C58 36.18(14) . . ?
C51 W1 C58 133.72(14) . . ?
C52 W1 C58 98.89(14) . . ?
C56 W1 C58 61.01(13) . . ?
C57 W1 C53 95.97(13) . . ?
C51 W1 C53 61.07(13) . . ?
C52 W1 C53 36.31(13) . . ?
C56 W1 C53 130.10(13) . . ?
C58 W1 C53 90.64(13) . . ?
C57 W1 C50 141.44(14) . . ?
C51 W1 C50 36.81(12) . . ?
C52 W1 C50 60.12(12) . . ?
C56 W1 C50 140.79(13) . . ?
C58 W1 C50 149.87(13) . . ?
C53 W1 C50 59.49(12) . . ?
C57 W1 C55 60.11(14) . . ?
C51 W1 C55 139.12(13) . . ?
C52 W1 C55 139.92(13) . . ?
C56 W1 C55 36.65(13) . . ?
C58 W1 C55 59.40(13) . . ?
C53 W1 C55 150.04(13) . . ?
C50 W1 C55 150.40(12) . . ?
C57 W1 C59 59.37(15) . . ?
C51 W1 C59 165.93(14) . . ?
C52 W1 C59 134.17(13) . . ?
C56 W1 C59 60.15(14) . . ?
C58 W1 C59 35.27(14) . . ?
C53 W1 C59 118.73(13) . . ?
C50 W1 C59 156.93(13) . . ?
C55 W1 C59 35.10(13) . . ?
C57 W1 C54 131.25(13) . . ?
C51 W1 C54 60.11(13) . . ?
C52 W1 C54 59.38(13) . . ?
C56 W1 C54 163.53(13) . . ?
C58 W1 C54 117.02(13) . . ?
C53 W1 C54 35.38(12) . . ?
C50 W1 C54 34.94(12) . . ?
C55 W1 C54 158.80(13) . . ?
C59 W1 C54 129.02(13) . . ?
C57 W1 Sn1 119.90(10) . . ?
C51 W1 Sn1 81.95(9) . . ?
C52 W1 Sn1 118.02(9) . . ?
C56 W1 Sn1 83.35(9) . . ?
C58 W1 Sn1 134.32(10) . . ?
C53 W1 Sn1 135.04(9) . . ?
C50 W1 Sn1 75.63(8) . . ?
C55 W1 Sn1 74.92(9) . . ?
C59 W1 Sn1 103.39(10) . . ?
C54 W1 Sn1 105.12(9) . . ?
C57 W1 H100 129.3(15) . . ?
C51 W1 H100 120.0(15) . . ?
C52 W1 H100 124.4(15) . . ?
C56 W1 H100 128.7(15) . . ?
C58 W1 H100 93.7(15) . . ?
C53 W1 H100 90.2(15) . . ?
C50 W1 H100 83.3(15) . . ?
C55 W1 H100 92.3(15) . . ?
C59 W1 H100 73.6(15) . . ?
C54 W1 H100 66.7(15) . . ?
Sn1 W1 H100 87.0(15) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 Sn1 119.4(2) . . ?
C6 C1 Sn1 121.8(2) . . ?
C1 Sn1 W1 134.10(8) . . ?
C1 Sn1 H102 100.1(14) . . ?
W1 Sn1 H102 108.5(14) . . ?
C1 Sn1 H101 97.6(10) . . ?
W1 Sn1 H101 112.8(10) . . ?
H102 Sn1 H101 97.7(18) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C7 117.6(3) . . ?
C1 C2 C7 121.6(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C22 118.3(3) . . ?
C1 C6 C22 120.9(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 118.7(3) . . ?
C7 C8 C13 121.9(3) . . ?
C8 C7 C12 119.9(3) . . ?
C8 C7 C2 121.2(3) . . ?
C12 C7 C2 118.8(3) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 C16 121.1(3) . . ?
C11 C10 C16 120.4(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.5(3) . . ?
C11 C12 C19 120.4(3) . . ?
C7 C12 C19 121.1(3) . . ?
C8 C13 C14 111.3(3) . . ?
C8 C13 C15 112.1(3) . . ?
C14 C13 C15 111.2(3) . . ?
C8 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C18 111.2(3) . . ?
C10 C16 C17 111.5(3) . . ?
C18 C16 C17 111.6(3) . . ?
C10 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 108.8(3) . . ?
C21 C19 C12 113.8(3) . . ?
C20 C19 C12 112.0(2) . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C12 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.2(3) . . ?
C27 C22 C6 118.5(3) . . ?
C23 C22 C6 121.3(3) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C28 120.0(3) . . ?
C22 C23 C28 121.2(3) . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 117.8(3) . . ?
C26 C25 C31 123.0(3) . . ?
C24 C25 C31 119.3(3) . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 119.1(3) . . ?
C22 C27 C34 121.2(3) . . ?
C26 C27 C34 119.6(3) . . ?
C29 C28 C23 113.9(3) . . ?
C29 C28 C30 110.2(3) . . ?
C23 C28 C30 110.3(3) . . ?
C29 C28 H28 107.4 . . ?
C23 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C25 114.6(3) . . ?
C33 C31 C32 113.0(4) . . ?
C25 C31 C32 110.2(3) . . ?
C33 C31 H31 106.1 . . ?
C25 C31 H31 106.1 . . ?
C32 C31 H31 106.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 111.6(3) . . ?
C35 C34 C27 110.3(3) . . ?
C36 C34 C27 113.7(3) . . ?
C35 C34 H34 107.0 . . ?
C36 C34 H34 107.0 . . ?
C27 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C54 C50 C51 108.7(3) . . ?
C54 C50 W1 74.2(2) . . ?
C51 C50 W1 69.68(19) . . ?
C54 C50 H50 125.6 . . ?
C51 C50 H50 125.6 . . ?
W1 C50 H50 125.6 . . ?
C52 C51 C50 106.0(3) . . ?
C52 C51 W1 71.7(2) . . ?
C50 C51 W1 73.51(19) . . ?
C52 C51 H51 126.7 . . ?
C50 C51 H51 126.7 . . ?
W1 C51 H51 126.7 . . ?
C53 C52 C51 109.2(3) . . ?
C53 C52 W1 73.50(19) . . ?
C51 C52 W1 71.64(19) . . ?
C53 C52 H52 125.3 . . ?
C51 C52 H52 125.3 . . ?
W1 C52 H52 125.3 . . ?
C54 C53 C52 107.3(3) . . ?
C54 C53 W1 74.20(19) . . ?
C52 C53 W1 70.19(19) . . ?
C54 C53 H53 126.2 . . ?
C52 C53 H53 126.2 . . ?
W1 C53 H53 126.2 . . ?
C50 C54 C53 108.7(3) . . ?
C50 C54 W1 70.90(19) . . ?
C53 C54 W1 70.42(19) . . ?
C50 C54 H54 125.6 . . ?
C53 C54 H54 125.6 . . ?
W1 C54 H54 125.6 . . ?
C59 C55 C56 108.6(3) . . ?
C59 C55 W1 73.7(2) . . ?
C56 C55 W1 69.69(19) . . ?
C59 C55 H55 125.6 . . ?
C56 C55 H55 125.6 . . ?
W1 C55 H55 125.6 . . ?
C57 C56 C55 105.7(3) . . ?
C57 C56 W1 70.69(19) . . ?
C55 C56 W1 73.66(19) . . ?
C57 C56 H56 126.9 . . ?
C55 C56 H56 126.9 . . ?
W1 C56 H56 126.9 . . ?
C58 C57 C56 109.5(3) . . ?
C58 C57 W1 74.1(2) . . ?
C56 C57 W1 72.44(19) . . ?
C58 C57 H57 125.1 . . ?
C56 C57 H57 125.1 . . ?
W1 C57 H57 125.1 . . ?
C59 C58 C57 107.6(3) . . ?
C59 C58 W1 74.3(2) . . ?
C57 C58 W1 69.7(2) . . ?
C59 C58 H58 126.1 . . ?
C57 C58 H58 126.1 . . ?
W1 C58 H58 126.1 . . ?
C55 C59 C58 108.6(3) . . ?
C55 C59 W1 71.2(2) . . ?
C58 C59 W1 70.4(2) . . ?
C55 C59 H59 125.7 . . ?
C58 C59 H59 125.7 . . ?
W1 C59 H59 125.7 . . ?
C201 C200 H20D 109.5 . . ?
C201 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
C201 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
C202 C201 C200 114.0(4) . . ?
C202 C201 H20G 108.7 . . ?
C200 C201 H20G 108.7 . . ?
C202 C201 H20H 108.7 . . ?
C200 C201 H20H 108.7 . . ?
H20G C201 H20H 107.6 . . ?
C201 C202 C202 114.8(4) . 3_776 ?
C201 C202 H20I 108.6 . . ?
C202 C202 H20I 108.6 3_776 . ?
C201 C202 H20J 108.6 . . ?
C202 C202 H20J 108.6 3_776 . ?
H20I C202 H20J 107.5 . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.144



