# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_MMH165F
_database_code_depnum_ccdc_archive 'CCDC 2085598'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;UC Davis
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H50 Mo O5 Sn'
_chemical_formula_sum            'C41 H50 Mo O5 Sn'
_chemical_formula_weight         837.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0036(9)
_cell_length_b                   13.2565(12)
_cell_length_c                   15.0972(13)
_cell_angle_alpha                94.4823(14)
_cell_angle_beta                 92.9268(14)
_cell_angle_gamma                96.3788(14)
_cell_volume                     1980.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9334
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.354
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17915
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0163
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9055
_reflns_number_gt                7878
_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       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
One side of molecule the main ligand is disordered 54:46.
Various restraints were used to have both disordered parts
nearly identical and the same as the other half of the ligand.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.4827P] 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         9055
_refine_ls_number_parameters     542
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.102
_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
Sn1 Sn 0.32770(2) 0.73621(2) 0.29635(2) 0.02678(6) Uani 1 1 d . . . . .
H1 H 0.458(2) 0.8201(16) 0.3769(14) 0.005(5) Uiso 1 1 d . . . . .
Mo1 Mo 0.35302(2) 0.53526(2) 0.30464(2) 0.02517(6) Uani 1 1 d . . . . .
C1 C 0.2172(2) 0.83482(16) 0.22074(14) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.1123(2) 0.87491(18) 0.26561(14) 0.0203(4) Uani 1 1 d D . . . .
C3 C 0.0369(2) 0.94177(18) 0.22423(16) 0.0230(5) Uani 1 1 d . . . . .
H3 H -0.035339 0.968185 0.253386 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0673(2) 0.96999(18) 0.13988(16) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.014795 1.014914 0.111369 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1743(2) 0.93280(18) 0.09700(15) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.195337 0.953876 0.040128 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2507(2) 0.86485(16) 0.13693(14) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.1015(4) 0.8385(3) 0.3590(2) 0.0203(4) Uani 0.54 1 d DG . P A 1
C8 C 0.0217(4) 0.7477(3) 0.3685(2) 0.0237(8) Uani 0.54 1 d DG U P A 1
C9 C 0.0228(4) 0.7053(2) 0.4498(3) 0.0289(12) Uani 0.54 1 d G U P A 1
H9 H -0.031730 0.643255 0.456244 0.035 Uiso 0.54 1 calc R U P A 1
C10 C 0.1039(4) 0.7537(3) 0.5217(2) 0.0294(12) Uani 0.54 1 d DG U P A 1
C11 C 0.1837(4) 0.8445(3) 0.5123(2) 0.0423(13) Uani 0.54 1 d G U P A 1
H11 H 0.239085 0.877554 0.561388 0.051 Uiso 0.54 1 calc R U P A 1
C12 C 0.1825(3) 0.8869(2) 0.4309(3) 0.0355(13) Uani 0.54 1 d DG U P A 1
C13 C -0.0776(5) 0.6906(5) 0.2975(5) 0.0166(10) Uani 0.54 1 d D U P A 1
H13 H -0.037747 0.699517 0.238807 0.020 Uiso 0.54 1 calc R U P A 1
C14 C -0.1147(14) 0.5766(7) 0.3024(9) 0.030(2) Uani 0.54 1 d D U P A 1
H14A H -0.032988 0.544598 0.315303 0.045 Uiso 0.54 1 calc R U P A 1
H14B H -0.158240 0.546442 0.245367 0.045 Uiso 0.54 1 calc R U P A 1
H14C H -0.176855 0.565470 0.349772 0.045 Uiso 0.54 1 calc R U P A 1
C15 C -0.2108(10) 0.7426(11) 0.2962(13) 0.0282(17) Uani 0.54 1 d D U P A 1
H15A H -0.249018 0.740576 0.354624 0.042 Uiso 0.54 1 calc R U P A 1
H15B H -0.275696 0.706074 0.250677 0.042 Uiso 0.54 1 calc R U P A 1
H15C H -0.191028 0.813532 0.282525 0.042 Uiso 0.54 1 calc R U P A 1
C16 C 0.1093(5) 0.7063(4) 0.6137(3) 0.0354(10) Uani 0.54 1 d D U P A 1
H16 H 0.059466 0.636292 0.604263 0.042 Uiso 0.54 1 calc R U P A 1
C17 C 0.2547(8) 0.6943(11) 0.6468(13) 0.050(2) Uani 0.54 1 d D U P A 1
H17A H 0.308934 0.760981 0.652464 0.075 Uiso 0.54 1 calc R U P A 1
H17B H 0.293800 0.648142 0.604113 0.075 Uiso 0.54 1 calc R U P A 1
H17C H 0.253657 0.666092 0.704919 0.075 Uiso 0.54 1 calc R U P A 1
C18 C 0.0390(8) 0.7649(6) 0.6848(4) 0.0596(17) Uani 0.54 1 d D U P A 1
H18A H 0.051729 0.735726 0.741872 0.089 Uiso 0.54 1 calc R U P A 1
H18B H -0.057537 0.760099 0.667762 0.089 Uiso 0.54 1 calc R U P A 1
H18C H 0.077391 0.836554 0.690465 0.089 Uiso 0.54 1 calc R U P A 1
C19 C 0.2671(5) 0.9904(4) 0.4159(4) 0.0524(14) Uani 0.54 1 d D U P A 1
H19 H 0.285436 0.989534 0.351384 0.063 Uiso 0.54 1 calc R U P A 1
C20 C 0.4003(6) 1.0165(6) 0.4693(5) 0.0613(16) Uani 0.54 1 d D U P A 1
H20A H 0.446903 1.079531 0.450599 0.092 Uiso 0.54 1 calc R U P A 1
H20B H 0.456234 0.960933 0.459255 0.092 Uiso 0.54 1 calc R U P A 1
H20C H 0.384097 1.025726 0.532777 0.092 Uiso 0.54 1 calc R U P A 1
C21 C 0.1753(6) 1.0718(6) 0.4359(5) 0.0639(18) Uani 0.54 1 d D U P A 1
H21A H 0.143249 1.066421 0.495754 0.096 Uiso 0.54 1 calc R U P A 1
H21B H 0.098148 1.062337 0.392176 0.096 Uiso 0.54 1 calc R U P A 1
H21C H 0.225239 1.139157 0.432546 0.096 Uiso 0.54 1 calc R U P A 1
C7B C 0.0844(5) 0.8533(4) 0.3616(2) 0.0203(4) Uani 0.46 1 d DG . P A 2
C8B C 0.0307(5) 0.7570(4) 0.3816(3) 0.0261(9) Uani 0.46 1 d DG U P A 2
C9B C 0.0432(5) 0.7293(3) 0.4683(3) 0.0258(13) Uani 0.46 1 d G U P A 2
H9B H 0.006528 0.663498 0.481939 0.031 Uiso 0.46 1 calc R U P A 2
C10B C 0.1094(5) 0.7978(3) 0.5349(2) 0.0303(13) Uani 0.46 1 d DG U P A 2
C11B C 0.1631(4) 0.8940(3) 0.5149(3) 0.0407(14) Uani 0.46 1 d G U P A 2
H11B H 0.208361 0.940861 0.560492 0.049 Uiso 0.46 1 calc R U P A 2
C12B C 0.1506(4) 0.9218(3) 0.4282(3) 0.0307(13) Uani 0.46 1 d DG U P A 2
C13B C -0.0470(8) 0.6917(8) 0.3025(7) 0.0358(18) Uani 0.46 1 d D U P A 2
H13B H 0.004723 0.693952 0.247634 0.043 Uiso 0.46 1 calc R U P A 2
C14B C -0.0905(17) 0.5816(9) 0.3227(12) 0.031(2) Uani 0.46 1 d D U P A 2
H14D H -0.010373 0.546671 0.332826 0.046 Uiso 0.46 1 calc R U P A 2
H14E H -0.146401 0.546014 0.272098 0.046 Uiso 0.46 1 calc R U P A 2
H14F H -0.142334 0.581737 0.376032 0.046 Uiso 0.46 1 calc R U P A 2
C15B C -0.1823(13) 0.7423(14) 0.2906(17) 0.034(2) Uani 0.46 1 d D U P A 2
H15D H -0.241823 0.702286 0.243973 0.051 Uiso 0.46 1 calc R U P A 2
H15E H -0.161491 0.811917 0.273697 0.051 Uiso 0.46 1 calc R U P A 2
H15F H -0.227213 0.743913 0.346805 0.051 Uiso 0.46 1 calc R U P A 2
C16B C 0.1271(6) 0.7709(5) 0.6301(3) 0.0374(11) Uani 0.46 1 d D U P A 2
H16B H 0.136229 0.835768 0.669600 0.045 Uiso 0.46 1 calc R U P A 2
C17B C 0.2602(9) 0.7225(12) 0.6414(16) 0.049(3) Uani 0.46 1 d D U P A 2
H17D H 0.264032 0.692519 0.698658 0.074 Uiso 0.46 1 calc R U P A 2
H17E H 0.336814 0.775103 0.639740 0.074 Uiso 0.46 1 calc R U P A 2
H17F H 0.263852 0.669354 0.593015 0.074 Uiso 0.46 1 calc R U P A 2
C18B C 0.0105(8) 0.7030(7) 0.6588(5) 0.065(2) Uani 0.46 1 d D U P A 2
H18D H -0.070625 0.738133 0.656458 0.097 Uiso 0.46 1 calc R U P A 2
H18E H 0.029837 0.685981 0.719767 0.097 Uiso 0.46 1 calc R U P A 2
H18F H -0.004155 0.640321 0.618837 0.097 Uiso 0.46 1 calc R U P A 2
C19B C 0.2073(6) 1.0283(5) 0.4183(4) 0.0491(15) Uani 0.46 1 d D U P A 2
H19B H 0.137805 1.053474 0.378221 0.059 Uiso 0.46 1 calc R U P A 2
C20B C 0.3298(6) 1.0465(6) 0.3719(4) 0.0439(14) Uani 0.46 1 d D U P A 2
H20D H 0.405034 1.024195 0.406451 0.066 Uiso 0.46 1 calc R U P A 2
H20E H 0.348545 1.119419 0.364491 0.066 Uiso 0.46 1 calc R U P A 2
H20F H 0.318645 1.008232 0.313227 0.066 Uiso 0.46 1 calc R U P A 2
C21B C 0.2076(7) 1.0986(7) 0.5049(5) 0.0620(19) Uani 0.46 1 d D U P A 2
H21D H 0.285126 1.089194 0.544502 0.093 Uiso 0.46 1 calc R U P A 2
H21E H 0.124196 1.081527 0.534602 0.093 Uiso 0.46 1 calc R U P A 2
H21F H 0.213667 1.169760 0.490558 0.093 Uiso 0.46 1 calc R U P A 2
C22 C 0.3714(2) 0.82632(16) 0.09588(14) 0.0155(4) Uani 1 1 d . . . . .
C23 C 0.3555(2) 0.73956(17) 0.03393(14) 0.0181(4) Uani 1 1 d . . . . .
C24 C 0.4697(2) 0.70388(17) -0.00037(15) 0.0207(5) Uani 1 1 d . . . . .
H24 H 0.458920 0.645380 -0.041764 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5989(2) 0.75085(17) 0.02384(15) 0.0192(4) Uani 1 1 d . . . . .
C26 C 0.6133(2) 0.83660(17) 0.08439(14) 0.0186(4) Uani 1 1 d . . . . .
H26 H 0.701211 0.869272 0.101544 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5020(2) 0.87624(16) 0.12085(14) 0.0163(4) Uani 1 1 d . . . . .
C28 C 0.2155(2) 0.68793(18) 0.00202(16) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.152500 0.702189 0.049596 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2103(3) 0.5723(2) -0.0156(2) 0.0389(7) Uani 1 1 d . . . . .
H29A H 0.257265 0.556189 -0.069393 0.058 Uiso 1 1 calc R U . . .
H29B H 0.116209 0.541896 -0.023797 0.058 Uiso 1 1 calc R U . . .
H29C H 0.254270 0.544680 0.035241 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1660(3) 0.7333(3) -0.08203(19) 0.0404(7) Uani 1 1 d . . . . .
H30A H 0.156461 0.805505 -0.068112 0.061 Uiso 1 1 calc R U . . .
H30B H 0.078499 0.696885 -0.104047 0.061 Uiso 1 1 calc R U . . .
H30C H 0.231203 0.726560 -0.127781 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7198(2) 0.70976(19) -0.01808(16) 0.0240(5) Uani 1 1 d . . . . .
H31 H 0.687779 0.640802 -0.048190 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8335(3) 0.6968(2) 0.0500(2) 0.0342(6) Uani 1 1 d . . . . .
H32A H 0.870029 0.763595 0.078955 0.051 Uiso 1 1 calc R U . . .
H32B H 0.904964 0.665526 0.019805 0.051 Uiso 1 1 calc R U . . .
H32C H 0.798403 0.652959 0.094849 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7706(4) 0.7769(3) -0.0896(2) 0.0555(10) Uani 1 1 d . . . . .
H33A H 0.698767 0.777378 -0.136122 0.083 Uiso 1 1 calc R U . . .
H33B H 0.848482 0.749996 -0.115695 0.083 Uiso 1 1 calc R U . . .
H33C H 0.797264 0.846480 -0.062930 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5210(2) 0.97594(17) 0.18046(14) 0.0183(4) Uani 1 1 d . . . . .
H34 H 0.437486 0.979349 0.213708 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5337(4) 1.0662(2) 0.12449(19) 0.0459(8) Uani 1 1 d . . . . .
H35A H 0.615745 1.066012 0.091727 0.069 Uiso 1 1 calc R U . . .
H35B H 0.538383 1.129438 0.163288 0.069 Uiso 1 1 calc R U . . .
H35C H 0.455070 1.061415 0.082249 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6387(3) 0.9842(2) 0.24902(19) 0.0397(7) Uani 1 1 d . . . . .
H36A H 0.631290 0.923990 0.283021 0.060 Uiso 1 1 calc R U . . .
H36B H 0.637580 1.045516 0.289541 0.060 Uiso 1 1 calc R U . . .
H36C H 0.723329 0.988365 0.218827 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2319(3) 0.5189(2) 0.40954(19) 0.0329(6) Uani 1 1 d . . . . .
O37 O 0.1679(2) 0.50592(17) 0.46908(14) 0.0421(5) Uani 1 1 d . . . . .
C38 C 0.5086(3) 0.5821(2) 0.39758(19) 0.0329(6) Uani 1 1 d . . . . .
O38 O 0.5919(2) 0.60813(19) 0.45143(15) 0.0469(5) Uani 1 1 d . . . . .
C39 C 0.4813(3) 0.54178(19) 0.20279(19) 0.0296(5) Uani 1 1 d . . . . .
O39 O 0.5536(2) 0.54090(16) 0.14662(14) 0.0413(5) Uani 1 1 d . . . . .
C40 C 0.3842(3) 0.3882(2) 0.3113(2) 0.0447(7) Uani 1 1 d . . . . .
O40 O 0.4025(3) 0.30564(18) 0.3154(2) 0.0685(8) Uani 1 1 d . . . . .
C41 C 0.1902(3) 0.4951(2) 0.2160(2) 0.0350(6) Uani 1 1 d . . . . .
O41 O 0.0989(2) 0.4715(2) 0.16756(16) 0.0522(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.158(2) . ?
Sn1 Mo1 2.7157(4) . ?
Sn1 H1 1.93(2) . ?
Mo1 C40 2.018(3) . ?
Mo1 C41 2.050(3) . ?
Mo1 C38 2.050(3) . ?
Mo1 C37 2.053(3) . ?
Mo1 C39 2.053(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.531(4) . ?
C2 C7B 1.532(4) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C22 1.506(3) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.519(6) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C16 1.570(5) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C19 1.568(6) . ?
C13 C14 1.524(7) . ?
C13 C15 1.566(7) . ?
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 1.522(6) . ?
C16 C17 1.542(8) . ?
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 C20 1.514(6) . ?
C19 C21 1.514(7) . ?
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 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.540(8) . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B C16B 1.514(6) . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C19B 1.484(7) . ?
C13B C14B 1.535(8) . ?
C13B C15B 1.583(8) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C18B 1.496(7) . ?
C16B C17B 1.548(8) . ?
C16B H16B 1.0000 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.449(7) . ?
C19B C21B 1.546(7) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C23 1.414(3) . ?
C22 C27 1.416(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.526(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C31 1.527(3) . ?
C26 C27 1.403(3) . ?
C26 H26 0.9500 . ?
C27 C34 1.528(3) . ?
C28 C30 1.529(4) . ?
C28 C29 1.530(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 . ?
C31 C33 1.524(4) . ?
C31 C32 1.526(4) . ?
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 1.515(3) . ?
C34 C36 1.516(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 O37 1.143(3) . ?
C38 O38 1.139(3) . ?
C39 O39 1.143(3) . ?
C40 O40 1.135(4) . ?
C41 O41 1.140(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 Mo1 140.11(6) . . ?
C1 Sn1 H1 108.3(6) . . ?
Mo1 Sn1 H1 111.4(6) . . ?
C40 Mo1 C41 91.51(13) . . ?
C40 Mo1 C38 91.25(12) . . ?
C41 Mo1 C38 176.23(11) . . ?
C40 Mo1 C37 87.62(12) . . ?
C41 Mo1 C37 90.69(11) . . ?
C38 Mo1 C37 86.85(11) . . ?
C40 Mo1 C39 88.11(12) . . ?
C41 Mo1 C39 91.09(11) . . ?
C38 Mo1 C39 91.57(10) . . ?
C37 Mo1 C39 175.42(10) . . ?
C40 Mo1 Sn1 176.48(9) . . ?
C41 Mo1 Sn1 91.28(8) . . ?
C38 Mo1 Sn1 86.06(8) . . ?
C37 Mo1 Sn1 94.48(8) . . ?
C39 Mo1 Sn1 89.69(7) . . ?
C6 C1 C2 121.1(2) . . ?
C6 C1 Sn1 124.37(15) . . ?
C2 C1 Sn1 114.38(15) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 128.6(2) . . ?
C1 C2 C7 112.0(2) . . ?
C3 C2 C7B 118.4(2) . . ?
C1 C2 C7B 122.1(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.53(19) . . ?
C5 C6 C22 122.87(19) . . ?
C1 C6 C22 118.54(19) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C2 118.2(3) . . ?
C12 C7 C2 121.2(3) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C13 114.4(4) . . ?
C7 C8 C13 125.4(4) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C16 118.9(3) . . ?
C9 C10 C16 121.1(3) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C19 122.9(4) . . ?
C7 C12 C19 117.1(4) . . ?
C8 C13 C14 118.3(6) . . ?
C8 C13 C15 108.8(7) . . ?
C14 C13 C15 108.2(6) . . ?
C8 C13 H13 107.0 . . ?
C14 C13 H13 107.0 . . ?
C15 C13 H13 107.0 . . ?
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 . . ?
C18 C16 C17 110.6(7) . . ?
C18 C16 C10 112.8(4) . . ?
C17 C16 C10 112.2(7) . . ?
C18 C16 H16 106.9 . . ?
C17 C16 H16 106.9 . . ?
C10 C16 H16 106.9 . . ?
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 . . ?
C20 C19 C21 110.2(5) . . ?
C20 C19 C12 117.1(5) . . ?
C21 C19 C12 105.6(4) . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C12 C19 H19 107.9 . . ?
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 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B C2 120.9(4) . . ?
C12B C7B C2 116.4(4) . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B C13B 114.3(6) . . ?
C9B C8B C13B 125.6(6) . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B C16B 122.1(4) . . ?
C11B C10B C16B 117.9(4) . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B C19B 113.6(4) . . ?
C7B C12B C19B 126.3(4) . . ?
C14B C13B C8B 113.4(9) . . ?
C14B C13B C15B 105.6(7) . . ?
C8B C13B C15B 103.6(10) . . ?
C14B C13B H13B 111.3 . . ?
C8B C13B H13B 111.3 . . ?
C15B C13B H13B 111.3 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C18B C16B C10B 113.5(5) . . ?
C18B C16B C17B 111.2(6) . . ?
C10B C16B C17B 108.7(9) . . ?
C18B C16B H16B 107.7 . . ?
C10B C16B H16B 107.7 . . ?
C17B C16B H16B 107.7 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B C12B 119.0(5) . . ?
C20B C19B C21B 112.8(5) . . ?
C12B C19B C21B 112.9(6) . . ?
C20B C19B H19B 103.2 . . ?
C12B C19B H19B 103.2 . . ?
C21B C19B H19B 103.2 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 C27 119.80(19) . . ?
C23 C22 C6 120.49(19) . . ?
C27 C22 C6 119.70(19) . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 C28 120.2(2) . . ?
C22 C23 C28 120.81(19) . . ?
C25 C24 C23 122.3(2) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 C31 119.8(2) . . ?
C26 C25 C31 121.9(2) . . ?
C25 C26 C27 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 118.7(2) . . ?
C26 C27 C34 120.34(19) . . ?
C22 C27 C34 120.80(19) . . ?
C23 C28 C30 110.1(2) . . ?
C23 C28 C29 113.1(2) . . ?
C30 C28 C29 109.7(2) . . ?
C23 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
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 C32 111.1(2) . . ?
C33 C31 C25 110.3(2) . . ?
C32 C31 C25 113.2(2) . . ?
C33 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C25 C31 H31 107.3 . . ?
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 110.3(2) . . ?
C35 C34 C27 110.38(19) . . ?
C36 C34 C27 114.11(19) . . ?
C35 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C27 C34 H34 107.2 . . ?
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 . . ?
O37 C37 Mo1 176.6(2) . . ?
O38 C38 Mo1 177.7(2) . . ?
O39 C39 Mo1 176.9(2) . . ?
O40 C40 Mo1 179.5(4) . . ?
O41 C41 Mo1 178.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.0(3) . . . . ?
Sn1 C1 C2 C3 178.16(17) . . . . ?
C6 C1 C2 C7 -175.1(3) . . . . ?
Sn1 C1 C2 C7 0.1(3) . . . . ?
C6 C1 C2 C7B -172.7(3) . . . . ?
Sn1 C1 C2 C7B 2.5(4) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C7 C2 C3 C4 176.4(3) . . . . ?
C7B C2 C3 C4 174.5(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C22 -176.9(2) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
Sn1 C1 C6 C5 -177.08(16) . . . . ?
C2 C1 C6 C22 174.8(2) . . . . ?
Sn1 C1 C6 C22 0.1(3) . . . . ?
C3 C2 C7 C8 94.0(3) . . . . ?
C1 C2 C7 C8 -88.1(2) . . . . ?
C3 C2 C7 C12 -94.4(3) . . . . ?
C1 C2 C7 C12 83.4(3) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C2 C7 C8 C9 171.7(2) . . . . ?
C12 C7 C8 C13 176.0(2) . . . . ?
C2 C7 C8 C13 -12.4(3) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C13 C8 C9 C10 -176.4(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C16 -178.8(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C16 C10 C11 C12 178.8(2) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C11 C12 C19 178.4(2) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C2 C7 C12 C11 -171.4(3) . . . . ?
C8 C7 C12 C19 -178.5(2) . . . . ?
C2 C7 C12 C19 10.1(3) . . . . ?
C9 C8 C13 C14 -27.7(8) . . . . ?
C7 C8 C13 C14 156.1(8) . . . . ?
C9 C8 C13 C15 96.2(7) . . . . ?
C7 C8 C13 C15 -79.9(7) . . . . ?
C11 C10 C16 C18 73.0(5) . . . . ?
C9 C10 C16 C18 -108.3(5) . . . . ?
C11 C10 C16 C17 -52.8(8) . . . . ?
C9 C10 C16 C17 126.0(7) . . . . ?
C11 C12 C19 C20 32.0(5) . . . . ?
C7 C12 C19 C20 -149.6(4) . . . . ?
C11 C12 C19 C21 -91.1(5) . . . . ?
C7 C12 C19 C21 87.4(5) . . . . ?
C3 C2 C7B C8B 113.7(2) . . . . ?
C1 C2 C7B C8B -70.7(4) . . . . ?
C3 C2 C7B C12B -85.1(3) . . . . ?
C1 C2 C7B C12B 90.6(3) . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C2 C7B C8B C9B 160.5(3) . . . . ?
C12B C7B C8B C13B 176.5(2) . . . . ?
C2 C7B C8B C13B -22.9(3) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C13B C8B C9B C10B -176.1(3) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C8B C9B C10B C16B -179.3(2) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C16B C10B C11B C12B 179.3(2) . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C10B C11B C12B C19B 177.3(2) . . . . ?
C8B C7B C12B C11B 0.0 . . . . ?
C2 C7B C12B C11B -161.4(3) . . . . ?
C8B C7B C12B C19B -176.9(3) . . . . ?
C2 C7B C12B C19B 21.7(3) . . . . ?
C7B C8B C13B C14B 172.9(9) . . . . ?
C9B C8B C13B C14B -10.8(9) . . . . ?
C7B C8B C13B C15B -73.1(9) . . . . ?
C9B C8B C13B C15B 103.2(9) . . . . ?
C9B C10B C16B C18B -34.9(6) . . . . ?
C11B C10B C16B C18B 145.8(6) . . . . ?
C9B C10B C16B C17B 89.4(8) . . . . ?
C11B C10B C16B C17B -89.9(8) . . . . ?
C11B C12B C19B C20B 109.4(6) . . . . ?
C7B C12B C19B C20B -73.5(6) . . . . ?
C11B C12B C19B C21B -26.4(5) . . . . ?
C7B C12B C19B C21B 150.8(5) . . . . ?
C5 C6 C22 C23 -86.7(3) . . . . ?
C1 C6 C22 C23 96.2(2) . . . . ?
C5 C6 C22 C27 94.5(3) . . . . ?
C1 C6 C22 C27 -82.5(3) . . . . ?
C27 C22 C23 C24 1.0(3) . . . . ?
C6 C22 C23 C24 -177.77(19) . . . . ?
C27 C22 C23 C28 -176.6(2) . . . . ?
C6 C22 C23 C28 4.6(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C28 C23 C24 C25 177.3(2) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C23 C24 C25 C31 -178.3(2) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C31 C25 C26 C27 178.0(2) . . . . ?
C25 C26 C27 C22 0.8(3) . . . . ?
C25 C26 C27 C34 -174.4(2) . . . . ?
C23 C22 C27 C26 -1.3(3) . . . . ?
C6 C22 C27 C26 177.52(19) . . . . ?
C23 C22 C27 C34 173.95(19) . . . . ?
C6 C22 C27 C34 -7.3(3) . . . . ?
C24 C23 C28 C30 -86.3(3) . . . . ?
C22 C23 C28 C30 91.2(3) . . . . ?
C24 C23 C28 C29 36.8(3) . . . . ?
C22 C23 C28 C29 -145.7(2) . . . . ?
C24 C25 C31 C33 102.7(3) . . . . ?
C26 C25 C31 C33 -75.4(3) . . . . ?
C24 C25 C31 C32 -132.2(2) . . . . ?
C26 C25 C31 C32 49.7(3) . . . . ?
C26 C27 C34 C35 80.7(3) . . . . ?
C22 C27 C34 C35 -94.5(3) . . . . ?
C26 C27 C34 C36 -44.3(3) . . . . ?
C22 C27 C34 C36 140.6(2) . . . . ?

_refine_diff_density_max         0.906
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_QZ74FFMI
_database_code_depnum_ccdc_archive 'CCDC 2085600'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;UC Davis
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H46 Mo O6 Sn'
_chemical_formula_sum            'C39 H46 Mo O6 Sn'
_chemical_formula_weight         825.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.7682(5)
_cell_length_b                   10.7848(4)
_cell_length_c                   23.6781(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.0100(10)
_cell_angle_gamma                90
_cell_volume                     3756.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    2130
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.36

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.285
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Duo APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16327
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6802
_reflns_number_gt                4769
_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       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

14 April, 2021 JF3034 Mo  (QZ74)

A yellow plate with approximate orthogonal dimensions 0.285 x 0.288 x 0.334mm3
was placed and optically centered on the Bruker Duo(1) APEXII CCD system at
â\/E?183Â°C(90K).  Indexing of the unit cell used a random set of reflections
collected from three series of 0.5Â° wide omega-scans, 10 seconds per frame, and
30 frames per series that were well distributed in reciprocal space. Four omega-
scan data frame series were collected [MoKa] with 0.3Â° wide scans, 20 seconds
per frame and 606 frames collected per series at varying Ï? angles (Ï?=0Â°, 90Â°,
180Â°, 270Â°). The crystal to detector distance was 5.15cm, thus providing a
complete sphere of data to 2thetamax=55.01Â°.

Structural determination and Refinement:

All crystallographic calculations were performed on a Surface Pro7 with Intel
i7-1065G7 at 1.30GHz with four cores, eight processors and 16GB of extended
memory. Data collected were corrected for Lorentz and polarization effects with
Saint1 and absorption using Blessingâ\/E?s method and merged as incorporated with
the program Sadabs(2,3). The SHELXTL(4) program package was implemented to
determine the probable space group and set up the initial files. System
symmetry, systematic absences and intensity statistics indicated the
centrosymmetric monoclinic space group P21/c (no. 14). The structure was
determined by direct methods with the non-hydrogen atoms being located directly
for the molecule using the program XT(5). The structure was refined with XL(6).
The 49161 data collected were merged, based upon identical indices, then
truncated to 50.50Â° due to minimal intensity to 16327 data and merged for least
squares refinement to 6802 unique data [R(int)=0.0549]. All non-hydrogen atoms
were refined anisotropically. Multiple disorders were optimized. The hydride,
H(1), was freely refined while the remaining hydrogen atoms were idealized
initially and throughout the final refinement stage. The final structure was
refined to convergence with R(F)=7.02%, wR(F2)=9.54%, GOF=1.018 for all 6802
unique reflections [R(F)=4.17, wR(F2)=8.29% for those 4769 data with Fo >
4sigma(Fo)]. The final difference-Fourier map was featureless indicating that
the structure is both correct and complete.  An empirical correction for
extinction was also attempted and found to be less than 3 sigma and therefore
not applied.

References:

1.	Bruker (2019) APEX3 (Version 2019.0) and (2016) SAINT (Version 8.37a).
Bruker AXS Inc., Madison, Wisconsin, USA. 2.	An Empirical Correction for
Absorption Anisotropy, Blessing, R. H. (1995). Acta Cryst., A51, 33-38.

3.	Sheldrick, G.M., SADABS (2016) Version 2016/2, â\/E?Siemens Area Detector
Absorption Correctionâ\/E? UniversitÃ?t GÃ?ttingen: GÃ?ttingen, Germany.

4.	Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc., Madison,
Wisconsin, USA.

5.	Sheldrick, G. M., (2014) SHELXT, UniversitÃ?t GÃ?ttingen: GÃ?ttingen, Germany.
Structure determination program. Private communication.

6.	Sheldrick, G. M., (2017). SHELXL2017/1. UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.


Acknowledgment:  We thank the National Science Foundation (Grant CHE-0840444)
for the Dual Source X-ray diffractometer.



;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+7.1340P] 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         6802
_refine_ls_number_parameters     547
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.013
_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
Sn1 Sn 0.78520(2) 0.75503(3) 0.61754(2) 0.02877(10) Uani 1 1 d . . . . .
H1 H 0.865(4) 0.786(6) 0.679(3) 0.08(2) Uiso 1 1 d . . . . .
Mo1 Mo 0.78731(3) 0.90675(4) 0.52399(2) 0.03076(12) Uani 1 1 d . . . . .
C1 C 0.6905(3) 0.6146(5) 0.64494(18) 0.0274(11) Uani 1 1 d . . . . .
O1 O 0.9211(2) 0.6509(3) 0.62288(14) 0.0378(9) Uani 1 1 d . . . . .
C2 C 0.6858(3) 0.4896(5) 0.6289(2) 0.0302(11) Uani 1 1 d . . . . .
C3 C 0.6172(3) 0.4136(5) 0.6472(2) 0.0359(12) Uani 1 1 d . . . . .
H3 H 0.613691 0.329268 0.635586 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5545(4) 0.4597(5) 0.6819(2) 0.0409(14) Uani 1 1 d . . . . .
H4 H 0.507230 0.408095 0.693254 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5612(3) 0.5804(5) 0.6996(2) 0.0398(13) Uani 1 1 d . . . . .
H5 H 0.520163 0.610689 0.725114 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6271(3) 0.6600(5) 0.68106(19) 0.0317(12) Uani 1 1 d . . . . .
C7 C 0.7560(3) 0.4266(4) 0.5962(2) 0.0344(12) Uani 1 1 d . . . . .
C8 C 0.7436(3) 0.4167(4) 0.5370(2) 0.0334(12) Uani 1 1 d . . . . .
C9 C 0.8063(4) 0.3468(5) 0.5092(3) 0.0539(17) Uani 1 1 d . . . . .
H9 H 0.799137 0.339267 0.469074 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8786(5) 0.2889(6) 0.5395(4) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.920829 0.242082 0.520170 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8896(4) 0.2988(6) 0.5978(4) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.939510 0.258363 0.618142 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8293(4) 0.3667(6) 0.6276(3) 0.0602(19) Uani 1 1 d D . . . .
C13 C 0.6604(3) 0.4703(5) 0.5029(2) 0.0360(13) Uani 1 1 d . . . . .
H13 H 0.637917 0.541642 0.524785 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6799(4) 0.5181(6) 0.4441(2) 0.0537(17) Uani 1 1 d . . . . .
H14A H 0.732511 0.573744 0.447892 0.081 Uiso 1 1 calc R U . . .
H14B H 0.626741 0.563161 0.427097 0.081 Uiso 1 1 calc R U . . .
H14C H 0.692861 0.447742 0.419899 0.081 Uiso 1 1 calc R U . . .
C15 C 0.5849(4) 0.3724(6) 0.4967(3) 0.0568(17) Uani 1 1 d . . . . .
H15A H 0.607901 0.297376 0.479476 0.085 Uiso 1 1 calc R U . . .
H15B H 0.533103 0.404939 0.472584 0.085 Uiso 1 1 calc R U . . .
H15C H 0.565593 0.352189 0.534213 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8390(8) 0.3889(11) 0.6935(4) 0.050(2) Uani 0.55 1 d D U P A 1
H16 H 0.800466 0.462545 0.700652 0.060 Uiso 0.55 1 calc R U P A 1
C17 C 0.9345(12) 0.4185(16) 0.7197(11) 0.077(6) Uani 0.55 1 d D U P A 1
H17A H 0.959185 0.488424 0.699472 0.116 Uiso 0.55 1 calc R U P A 1
H17B H 0.932151 0.440348 0.759696 0.116 Uiso 0.55 1 calc R U P A 1
H17C H 0.973635 0.345834 0.716673 0.116 Uiso 0.55 1 calc R U P A 1
C18 C 0.7997(9) 0.2796(11) 0.7248(5) 0.074(3) Uani 0.55 1 d D U P A 1
H18A H 0.738333 0.261066 0.707785 0.111 Uiso 0.55 1 calc R U P A 1
H18B H 0.838597 0.206676 0.721818 0.111 Uiso 0.55 1 calc R U P A 1
H18C H 0.797113 0.301190 0.764840 0.111 Uiso 0.55 1 calc R U P A 1
C16B C 0.8321(10) 0.3243(11) 0.6889(4) 0.050(3) Uani 0.45 1 d D U P A 2
H16B H 0.769890 0.332796 0.702134 0.061 Uiso 0.45 1 calc R U P A 2
C17B C 0.8939(17) 0.4208(17) 0.7189(13) 0.076(6) Uani 0.45 1 d D U P A 2
H17D H 0.869913 0.503866 0.709905 0.114 Uiso 0.45 1 calc R U P A 2
H17E H 0.896513 0.407442 0.759995 0.114 Uiso 0.45 1 calc R U P A 2
H17F H 0.955085 0.413356 0.706296 0.114 Uiso 0.45 1 calc R U P A 2
C18B C 0.8661(11) 0.1939(11) 0.7015(7) 0.074(3) Uani 0.45 1 d D U P A 2
H18D H 0.824818 0.134156 0.681551 0.110 Uiso 0.45 1 calc R U P A 2
H18E H 0.927117 0.184487 0.688720 0.110 Uiso 0.45 1 calc R U P A 2
H18F H 0.868544 0.178572 0.742419 0.110 Uiso 0.45 1 calc R U P A 2
C19 C 0.6348(7) 0.7753(5) 0.7063(4) 0.0191(19) Uani 0.51 1 d DG . P B 1
C20 C 0.5863(6) 0.8709(6) 0.6783(3) 0.029(3) Uani 0.51 1 d DG U P B 1
C21 C 0.5964(6) 0.9919(6) 0.6980(3) 0.029(2) Uani 0.51 1 d DG U P B 1
H21 H 0.563276 1.057197 0.678884 0.035 Uiso 0.51 1 calc R U P B 1
C22 C 0.6551(5) 1.0174(5) 0.7458(3) 0.020(2) Uani 0.51 1 d DG U P B 1
H22 H 0.662022 1.100135 0.759228 0.024 Uiso 0.51 1 calc R U P B 1
C23 C 0.7036(5) 0.9219(6) 0.7738(3) 0.024(2) Uani 0.51 1 d DG U P B 1
H23 H 0.743695 0.939304 0.806396 0.029 Uiso 0.51 1 calc R U P B 1
C24 C 0.6935(7) 0.8008(6) 0.7541(4) 0.023(2) Uani 0.51 1 d DG U P B 1
C25 C 0.5123(9) 0.8439(10) 0.6301(6) 0.0301(18) Uani 0.51 1 d D U P B 1
H25 H 0.532081 0.769476 0.609191 0.036 Uiso 0.51 1 calc R U P B 1
C26 C 0.4950(10) 0.9481(14) 0.5872(5) 0.040(4) Uani 0.51 1 d D U P B 1
H26A H 0.551891 0.969502 0.571112 0.060 Uiso 0.51 1 calc R U P B 1
H26B H 0.450077 0.920952 0.556776 0.060 Uiso 0.51 1 calc R U P B 1
H26C H 0.471803 1.020997 0.606015 0.060 Uiso 0.51 1 calc R U P B 1
C27 C 0.4234(9) 0.810(3) 0.6553(12) 0.039(4) Uani 0.51 1 d D U P B 1
H27A H 0.434682 0.743097 0.682968 0.059 Uiso 0.51 1 calc R U P B 1
H27B H 0.400192 0.883015 0.674207 0.059 Uiso 0.51 1 calc R U P B 1
H27C H 0.378466 0.782970 0.624968 0.059 Uiso 0.51 1 calc R U P B 1
C28 C 0.7434(8) 0.6970(9) 0.7877(4) 0.033(3) Uani 0.51 1 d D U P B 1
H28 H 0.744724 0.623361 0.762112 0.039 Uiso 0.51 1 calc R U P B 1
C29 C 0.6898(12) 0.6602(16) 0.8375(7) 0.045(3) Uani 0.51 1 d D U P B 1
H29A H 0.721854 0.593494 0.859066 0.068 Uiso 0.51 1 calc R U P B 1
H29B H 0.683924 0.732104 0.862178 0.068 Uiso 0.51 1 calc R U P B 1
H29C H 0.629195 0.631309 0.823085 0.068 Uiso 0.51 1 calc R U P B 1
C30 C 0.8417(8) 0.7271(16) 0.8089(8) 0.063(5) Uani 0.51 1 d D U P B 1
H30A H 0.868683 0.656075 0.829975 0.095 Uiso 0.51 1 calc R U P B 1
H30B H 0.876537 0.744970 0.776507 0.095 Uiso 0.51 1 calc R U P B 1
H30C H 0.842753 0.799712 0.833876 0.095 Uiso 0.51 1 calc R U P B 1
C19B C 0.6275(9) 0.8097(7) 0.6963(4) 0.0191(19) Uani 0.49 1 d D . P B 2
C20B C 0.5716(6) 0.8955(7) 0.6671(3) 0.016(2) Uani 0.49 1 d D U P B 2
C21B C 0.5789(9) 1.0213(8) 0.6816(5) 0.029(2) Uani 0.49 1 d D U P B 2
H21B H 0.543963 1.081462 0.659931 0.035 Uiso 0.49 1 calc R U P B 2
C22B C 0.6371(7) 1.0576(7) 0.7276(4) 0.033(3) Uani 0.49 1 d D U P B 2
H22B H 0.643429 1.143117 0.736730 0.040 Uiso 0.49 1 calc R U P B 2
C23B C 0.6862(7) 0.9700(8) 0.7603(4) 0.024(2) Uani 0.49 1 d D U P B 2
H23B H 0.722169 0.995004 0.793601 0.028 Uiso 0.49 1 calc R U P B 2
C24B C 0.6829(8) 0.8456(7) 0.7448(4) 0.024(2) Uani 0.49 1 d D U P B 2
C25B C 0.4990(10) 0.8572(11) 0.6199(6) 0.0297(18) Uani 0.49 1 d D U P B 2
H25B H 0.518674 0.776915 0.603775 0.036 Uiso 0.49 1 calc R U P B 2
C26B C 0.4835(11) 0.9491(16) 0.5712(5) 0.042(4) Uani 0.49 1 d D U P B 2
H26D H 0.436308 0.917174 0.543328 0.062 Uiso 0.49 1 calc R U P B 2
H26E H 0.464031 1.028862 0.585868 0.062 Uiso 0.49 1 calc R U P B 2
H26F H 0.540167 0.960316 0.553199 0.062 Uiso 0.49 1 calc R U P B 2
C27B C 0.4083(10) 0.834(3) 0.6456(11) 0.039(4) Uani 0.49 1 d D U P B 2
H27D H 0.417863 0.774890 0.677031 0.058 Uiso 0.49 1 calc R U P B 2
H27E H 0.385400 0.912366 0.659762 0.058 Uiso 0.49 1 calc R U P B 2
H27F H 0.363987 0.799998 0.616506 0.058 Uiso 0.49 1 calc R U P B 2
C28B C 0.7356(8) 0.7502(9) 0.7818(5) 0.033(3) Uani 0.49 1 d D U P B 2
H28B H 0.745502 0.676850 0.757244 0.040 Uiso 0.49 1 calc R U P B 2
C29B C 0.6788(12) 0.7058(16) 0.8288(7) 0.045(3) Uani 0.49 1 d D U P B 2
H29D H 0.713397 0.644468 0.852310 0.068 Uiso 0.49 1 calc R U P B 2
H29E H 0.664054 0.776582 0.852286 0.068 Uiso 0.49 1 calc R U P B 2
H29F H 0.622456 0.668046 0.811861 0.068 Uiso 0.49 1 calc R U P B 2
C30B C 0.8293(9) 0.7929(16) 0.8073(9) 0.064(5) Uani 0.49 1 d D U P B 2
H30D H 0.858291 0.726110 0.830354 0.096 Uiso 0.49 1 calc R U P B 2
H30E H 0.867231 0.813957 0.776655 0.096 Uiso 0.49 1 calc R U P B 2
H30F H 0.822491 0.866110 0.831060 0.096 Uiso 0.49 1 calc R U P B 2
C31 C 0.8499(4) 0.7842(5) 0.4757(2) 0.0398(13) Uani 1 1 d . . . . .
O31 O 0.8868(3) 0.7217(4) 0.44578(16) 0.0525(11) Uani 1 1 d . . . . .
C32 C 0.9113(4) 0.9632(5) 0.5574(2) 0.0410(14) Uani 1 1 d . . . . .
O32 O 0.9830(3) 0.9932(4) 0.57610(18) 0.0544(11) Uani 1 1 d . . . . .
C33 C 0.7271(4) 1.0450(5) 0.5670(3) 0.0500(16) Uani 1 1 d . . . . .
O33 O 0.6945(3) 1.1252(4) 0.5898(2) 0.0790(17) Uani 1 1 d . . . . .
C34 C 0.6642(4) 0.8343(5) 0.4944(2) 0.0404(13) Uani 1 1 d . . . . .
O34 O 0.5960(3) 0.7911(4) 0.47803(18) 0.0524(11) Uani 1 1 d . . . . .
C35 C 0.7921(4) 1.0253(5) 0.4594(3) 0.0439(14) Uani 1 1 d . . . . .
O35 O 0.7971(3) 1.0927(4) 0.42204(18) 0.0531(11) Uani 1 1 d . . . . .
C36 C 0.9973(4) 0.7053(6) 0.6586(2) 0.0502(16) Uani 1 1 d . . . . .
H36A H 0.990579 0.689015 0.699178 0.060 Uiso 1 1 calc R U . . .
H36B H 0.999975 0.796060 0.652719 0.060 Uiso 1 1 calc R U . . .
C37 C 1.0822(4) 0.6436(6) 0.6406(3) 0.0568(17) Uani 1 1 d . . . . .
H37A H 1.117460 0.605319 0.673590 0.068 Uiso 1 1 calc R U . . .
H37B H 1.121249 0.704622 0.623079 0.068 Uiso 1 1 calc R U . . .
C38 C 1.0479(4) 0.5441(6) 0.5973(2) 0.0491(15) Uani 1 1 d . . . . .
H38A H 1.090153 0.533241 0.567479 0.059 Uiso 1 1 calc R U . . .
H38B H 1.038934 0.463304 0.615928 0.059 Uiso 1 1 calc R U . . .
C39 C 0.9591(4) 0.5990(5) 0.5738(2) 0.0416(13) Uani 1 1 d . . . . .
H39A H 0.968840 0.664173 0.545511 0.050 Uiso 1 1 calc R U . . .
H39B H 0.918641 0.534428 0.555719 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.198(5) . ?
Sn1 O1 2.293(3) . ?
Sn1 Mo1 2.7563(6) . ?
Sn1 H1 1.82(6) . ?
Mo1 C35 1.999(6) . ?
Mo1 C31 2.024(6) . ?
Mo1 C32 2.025(6) . ?
Mo1 C34 2.046(6) . ?
Mo1 C33 2.053(6) . ?
C1 C2 1.401(7) . ?
C1 C6 1.410(6) . ?
O1 C39 1.447(6) . ?
O1 C36 1.470(6) . ?
C2 C3 1.400(7) . ?
C2 C7 1.509(7) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C19 1.380(7) . ?
C6 C19B 1.654(9) . ?
C7 C8 1.403(7) . ?
C7 C12 1.415(7) . ?
C8 C9 1.402(7) . ?
C8 C13 1.523(7) . ?
C9 C10 1.383(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(9) . ?
C11 H11 0.9500 . ?
C12 C16B 1.520(11) . ?
C12 C16 1.574(10) . ?
C13 C15 1.533(7) . ?
C13 C14 1.535(7) . ?
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 1.525(10) . ?
C16 C18 1.533(10) . ?
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 . ?
C16B C18B 1.515(10) . ?
C16B C17B 1.519(10) . ?
C16B H16B 1.0000 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.537(6) . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C28 1.527(7) . ?
C25 C26 1.523(7) . ?
C25 C27 1.533(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(7) . ?
C28 C30 1.528(7) . ?
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 . ?
C19B C20B 1.385(7) . ?
C19B C24B 1.405(7) . ?
C20B C21B 1.402(7) . ?
C20B C25B 1.535(8) . ?
C21B C22B 1.383(7) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.387(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.390(7) . ?
C23B H23B 0.9500 . ?
C24B C28B 1.521(8) . ?
C25B C26B 1.522(9) . ?
C25B C27B 1.539(9) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.527(9) . ?
C28B C30B 1.532(9) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 O31 1.149(6) . ?
C32 O32 1.157(6) . ?
C33 O33 1.147(7) . ?
C34 O34 1.146(6) . ?
C35 O35 1.153(6) . ?
C36 C37 1.512(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.540(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.501(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 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
C1 Sn1 O1 102.88(15) . . ?
C1 Sn1 Mo1 134.31(11) . . ?
O1 Sn1 Mo1 105.28(9) . . ?
C1 Sn1 H1 105.9(19) . . ?
O1 Sn1 H1 62.9(19) . . ?
Mo1 Sn1 H1 118.8(19) . . ?
C35 Mo1 C31 86.4(2) . . ?
C35 Mo1 C32 90.9(2) . . ?
C31 Mo1 C32 88.6(2) . . ?
C35 Mo1 C34 94.1(2) . . ?
C31 Mo1 C34 89.6(2) . . ?
C32 Mo1 C34 174.5(2) . . ?
C35 Mo1 C33 87.8(2) . . ?
C31 Mo1 C33 174.0(2) . . ?
C32 Mo1 C33 90.2(2) . . ?
C34 Mo1 C33 92.1(2) . . ?
C35 Mo1 Sn1 176.37(17) . . ?
C31 Mo1 Sn1 95.99(15) . . ?
C32 Mo1 Sn1 86.42(16) . . ?
C34 Mo1 Sn1 88.64(15) . . ?
C33 Mo1 Sn1 89.79(17) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 Sn1 127.0(3) . . ?
C6 C1 Sn1 114.4(4) . . ?
C39 O1 C36 106.6(4) . . ?
C39 O1 Sn1 123.0(3) . . ?
C36 O1 Sn1 117.3(3) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C7 116.3(4) . . ?
C1 C2 C7 123.5(4) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C19 C6 C5 116.8(6) . . ?
C19 C6 C1 122.8(6) . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C19B 121.4(7) . . ?
C1 C6 C19B 118.8(7) . . ?
C8 C7 C12 121.1(5) . . ?
C8 C7 C2 120.9(4) . . ?
C12 C7 C2 117.7(5) . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 C13 119.5(5) . . ?
C7 C8 C13 121.9(4) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.0(6) . . ?
C11 C12 C16B 111.1(7) . . ?
C7 C12 C16B 126.5(7) . . ?
C11 C12 C16 125.1(7) . . ?
C7 C12 C16 116.8(7) . . ?
C8 C13 C15 109.6(4) . . ?
C8 C13 C14 113.6(4) . . ?
C15 C13 C14 109.7(4) . . ?
C8 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
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 . . ?
C17 C16 C18 109.9(9) . . ?
C17 C16 C12 115.8(14) . . ?
C18 C16 C12 110.9(9) . . ?
C17 C16 H16 106.5 . . ?
C18 C16 H16 106.5 . . ?
C12 C16 H16 106.5 . . ?
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 . . ?
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 . . ?
C18B C16B C17B 111.6(9) . . ?
C18B C16B C12 116.6(10) . . ?
C17B C16B C12 101.9(15) . . ?
C18B C16B H16B 108.8 . . ?
C17B C16B H16B 108.8 . . ?
C12 C16B H16B 108.8 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C6 C19 C20 116.2(5) . . ?
C6 C19 C24 123.6(5) . . ?
C20 C19 C24 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C25 118.4(4) . . ?
C19 C20 C25 121.1(4) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 C28 118.7(4) . . ?
C19 C24 C28 121.2(4) . . ?
C26 C25 C27 109.6(6) . . ?
C26 C25 C20 115.0(6) . . ?
C27 C25 C20 109.5(6) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C20 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 109.5(6) . . ?
C24 C28 C30 114.6(7) . . ?
C29 C28 C30 110.1(6) . . ?
C24 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
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 . . ?
C20B C19B C24B 120.3(6) . . ?
C20B C19B C6 123.5(6) . . ?
C24B C19B C6 116.0(6) . . ?
C19B C20B C21B 119.6(5) . . ?
C19B C20B C25B 122.1(6) . . ?
C21B C20B C25B 118.2(6) . . ?
C22B C21B C20B 119.7(6) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C21B C22B C23B 120.4(6) . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B C24B 120.3(6) . . ?
C22B C23B H23B 119.9 . . ?
C24B C23B H23B 119.9 . . ?
C23B C24B C19B 119.1(5) . . ?
C23B C24B C28B 119.7(6) . . ?
C19B C24B C28B 121.1(6) . . ?
C26B C25B C20B 115.1(7) . . ?
C26B C25B C27B 109.1(7) . . ?
C20B C25B C27B 109.4(7) . . ?
C26B C25B H25B 107.6 . . ?
C20B C25B H25B 107.6 . . ?
C27B C25B H25B 107.6 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C28B C29B 110.2(7) . . ?
C24B C28B C30B 115.0(8) . . ?
C29B C28B C30B 110.0(7) . . ?
C24B C28B H28B 107.1 . . ?
C29B C28B H28B 107.1 . . ?
C30B C28B H28B 107.1 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O31 C31 Mo1 175.0(5) . . ?
O32 C32 Mo1 178.5(5) . . ?
O33 C33 Mo1 177.6(5) . . ?
O34 C34 Mo1 178.4(5) . . ?
O35 C35 Mo1 178.2(5) . . ?
O1 C36 C37 105.9(5) . . ?
O1 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O1 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 C38 105.2(5) . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 101.4(5) . . ?
C39 C38 H38A 111.5 . . ?
C37 C38 H38A 111.5 . . ?
C39 C38 H38B 111.5 . . ?
C37 C38 H38B 111.5 . . ?
H38A C38 H38B 109.3 . . ?
O1 C39 C38 104.0(4) . . ?
O1 C39 H39A 111.0 . . ?
C38 C39 H39A 111.0 . . ?
O1 C39 H39B 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.2(7) . . . . ?
Sn1 C1 C2 C3 -175.7(3) . . . . ?
C6 C1 C2 C7 -172.7(4) . . . . ?
Sn1 C1 C2 C7 9.5(7) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C7 C2 C3 C4 174.0(5) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C3 C4 C5 C6 3.5(8) . . . . ?
C4 C5 C6 C19 -172.8(6) . . . . ?
C4 C5 C6 C1 -2.4(8) . . . . ?
C4 C5 C6 C19B 172.6(5) . . . . ?
C2 C1 C6 C19 169.4(5) . . . . ?
Sn1 C1 C6 C19 -12.5(7) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
Sn1 C1 C6 C5 177.7(4) . . . . ?
C2 C1 C6 C19B -175.6(5) . . . . ?
Sn1 C1 C6 C19B 2.5(6) . . . . ?
C3 C2 C7 C8 90.1(6) . . . . ?
C1 C2 C7 C8 -94.8(6) . . . . ?
C3 C2 C7 C12 -83.2(6) . . . . ?
C1 C2 C7 C12 91.8(6) . . . . ?
C12 C7 C8 C9 -0.7(7) . . . . ?
C2 C7 C8 C9 -173.8(5) . . . . ?
C12 C7 C8 C13 174.2(5) . . . . ?
C2 C7 C8 C13 1.1(7) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C13 C8 C9 C10 -174.9(5) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C7 -0.4(10) . . . . ?
C10 C11 C12 C16B 157.6(8) . . . . ?
C10 C11 C12 C16 -176.7(7) . . . . ?
C8 C7 C12 C11 0.9(9) . . . . ?
C2 C7 C12 C11 174.2(5) . . . . ?
C8 C7 C12 C16B -153.4(8) . . . . ?
C2 C7 C12 C16B 19.9(11) . . . . ?
C8 C7 C12 C16 177.5(6) . . . . ?
C2 C7 C12 C16 -9.2(8) . . . . ?
C9 C8 C13 C15 84.8(6) . . . . ?
C7 C8 C13 C15 -90.1(6) . . . . ?
C9 C8 C13 C14 -38.3(6) . . . . ?
C7 C8 C13 C14 146.8(5) . . . . ?
C11 C12 C16 C17 42.2(14) . . . . ?
C7 C12 C16 C17 -134.2(10) . . . . ?
C11 C12 C16 C18 -84.0(11) . . . . ?
C7 C12 C16 C18 99.6(10) . . . . ?
C11 C12 C16B C18B -23.1(14) . . . . ?
C7 C12 C16B C18B 132.6(11) . . . . ?
C11 C12 C16B C17B 98.7(13) . . . . ?
C7 C12 C16B C17B -105.5(14) . . . . ?
C5 C6 C19 C20 -94.5(7) . . . . ?
C1 C6 C19 C20 95.4(7) . . . . ?
C5 C6 C19 C24 91.4(7) . . . . ?
C1 C6 C19 C24 -78.7(8) . . . . ?
C6 C19 C20 C21 -174.3(9) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C6 C19 C20 C25 13.4(12) . . . . ?
C24 C19 C20 C25 -172.3(10) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C25 C20 C21 C22 172.5(10) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 C28 -176.5(8) . . . . ?
C6 C19 C24 C23 173.9(10) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C6 C19 C24 C28 -9.7(9) . . . . ?
C20 C19 C24 C28 176.4(9) . . . . ?
C21 C20 C25 C26 33.6(14) . . . . ?
C19 C20 C25 C26 -154.0(9) . . . . ?
C21 C20 C25 C27 -90.3(15) . . . . ?
C19 C20 C25 C27 82.1(11) . . . . ?
C23 C24 C28 C29 81.1(10) . . . . ?
C19 C24 C28 C29 -95.3(11) . . . . ?
C23 C24 C28 C30 -43.1(11) . . . . ?
C19 C24 C28 C30 140.5(11) . . . . ?
C5 C6 C19B C20B -80.2(12) . . . . ?
C1 C6 C19B C20B 94.8(12) . . . . ?
C5 C6 C19B C24B 94.2(10) . . . . ?
C1 C6 C19B C24B -90.7(10) . . . . ?
C24B C19B C20B C21B 8.1(15) . . . . ?
C6 C19B C20B C21B -177.7(11) . . . . ?
C24B C19B C20B C25B -170.0(12) . . . . ?
C6 C19B C20B C25B 4.2(17) . . . . ?
C19B C20B C21B C22B -4.7(16) . . . . ?
C25B C20B C21B C22B 173.5(12) . . . . ?
C20B C21B C22B C23B -1.9(17) . . . . ?
C21B C22B C23B C24B 5.1(17) . . . . ?
C22B C23B C24B C19B -1.7(16) . . . . ?
C22B C23B C24B C28B -178.7(10) . . . . ?
C20B C19B C24B C23B -4.9(15) . . . . ?
C6 C19B C24B C23B -179.6(11) . . . . ?
C20B C19B C24B C28B 172.1(11) . . . . ?
C6 C19B C24B C28B -2.6(14) . . . . ?
C19B C20B C25B C26B -145.4(12) . . . . ?
C21B C20B C25B C26B 36.5(16) . . . . ?
C19B C20B C25B C27B 91.3(13) . . . . ?
C21B C20B C25B C27B -86.8(16) . . . . ?
C23B C24B C28B C29B 86.2(13) . . . . ?
C19B C24B C28B C29B -90.8(14) . . . . ?
C23B C24B C28B C30B -38.9(15) . . . . ?
C19B C24B C28B C30B 144.1(13) . . . . ?
C39 O1 C36 C37 -20.4(6) . . . . ?
Sn1 O1 C36 C37 -162.9(4) . . . . ?
O1 C36 C37 C38 -5.2(6) . . . . ?
C36 C37 C38 C39 27.5(6) . . . . ?
C36 O1 C39 C38 38.7(5) . . . . ?
Sn1 O1 C39 C38 178.5(3) . . . . ?
C37 C38 C39 O1 -40.4(6) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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_qz70fmi
_database_code_depnum_ccdc_archive 'CCDC 2085599'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;UC Davis
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 Mo O7 Sn'
_chemical_formula_sum            'C42 H50 Mo O7 Sn'
_chemical_formula_weight         881.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.6205(6)
_cell_length_b                   18.6744(13)
_cell_length_c                   12.8381(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.8178(10)
_cell_angle_gamma                90
_cell_volume                     2066.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.6971
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0672 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.8839.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.268
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.631
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5706
_reflns_number_total             6555
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+1.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C17(H17)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9)
1.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.69324(2) 0.250000 0.69730(2) 0.01617(4) Uani 1 2 d S T P . .
Mo1 Mo 0.75300(2) 0.250000 0.48961(2) 0.02058(5) Uani 1 2 d S T P . .
C1 C 0.5378(2) 0.250000 0.82761(16) 0.0134(4) Uani 1 2 d S T P . .
C2 C 0.48220(17) 0.31533(7) 0.86577(11) 0.0134(2) Uani 1 1 d . . . . .
C3 C 0.36723(18) 0.31455(8) 0.94136(12) 0.0168(3) Uani 1 1 d . . . . .
H3 H 0.328434 0.358439 0.967827 0.015(4) Uiso 1 1 calc R . . . .
C4 C 0.3092(3) 0.250000 0.97812(17) 0.0179(4) Uani 1 2 d S T P . .
H4 H 0.229559 0.250000 1.028529 0.025(7) Uiso 1 2 calc RS T P . .
C5 C 0.54855(17) 0.38476(7) 0.82728(11) 0.0136(3) Uani 1 1 d . . . . .
C6 C 0.67287(18) 0.41763(7) 0.88255(11) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.73435(18) 0.48120(8) 0.84391(12) 0.0168(3) Uani 1 1 d . . . . .
H7 H 0.818283 0.503289 0.880319 0.019(5) Uiso 1 1 calc R . . . .
C8 C 0.67615(18) 0.51336(7) 0.75324(11) 0.0154(3) Uani 1 1 d . . . . .
C9 C 0.55320(18) 0.48068(8) 0.70123(11) 0.0160(3) Uani 1 1 d . . . . .
H9 H 0.512580 0.502280 0.639638 0.017(5) Uiso 1 1 calc R . . . .
C10 C 0.48701(17) 0.41688(7) 0.73658(11) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.73315(19) 0.38667(8) 0.98530(12) 0.0195(3) Uani 1 1 d . . . . .
H11 H 0.705249 0.334706 0.986617 0.023(5) Uiso 1 1 calc R . . . .
C12 C 0.9091(2) 0.39237(10) 1.00023(15) 0.0289(4) Uani 1 1 d . . . . .
H12A H 0.960599 0.374476 0.937825 0.042(7) Uiso 1 1 calc GR . . . .
H12B H 0.941689 0.363730 1.060661 0.035(6) Uiso 1 1 calc GR . . . .
H12C H 0.937872 0.442552 1.011771 0.039(6) Uiso 1 1 calc GR . . . .
C13 C 0.6518(3) 0.42294(12) 1.07638(14) 0.0345(4) Uani 1 1 d . . . . .
H13A H 0.678900 0.473897 1.077901 0.045(7) Uiso 1 1 calc GR . . . .
H13B H 0.685179 0.400379 1.141876 0.059(8) Uiso 1 1 calc GR . . . .
H13C H 0.539231 0.417765 1.067696 0.050(7) Uiso 1 1 calc GR . . . .
C14 C 0.74529(19) 0.58225(8) 0.71134(12) 0.0177(3) Uani 1 1 d . . . . .
H14 H 0.681127 0.597069 0.649515 0.021(5) Uiso 1 1 calc R . . . .
C15 C 0.9112(2) 0.57088(9) 0.67418(15) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.978140 0.558201 0.733700 0.028(5) Uiso 1 1 calc GR . . . .
H15B H 0.949178 0.615065 0.642214 0.034(6) Uiso 1 1 calc GR . . . .
H15C H 0.912597 0.532076 0.622808 0.029(5) Uiso 1 1 calc GR . . . .
C16 C 0.7401(2) 0.64332(8) 0.79046(13) 0.0232(3) Uani 1 1 d . . . . .
H16A H 0.632085 0.653060 0.808597 0.032(6) Uiso 1 1 calc GR . . . .
H16B H 0.786136 0.686410 0.760197 0.026(5) Uiso 1 1 calc GR . . . .
H16C H 0.798731 0.629651 0.853328 0.029(6) Uiso 1 1 calc GR . . . .
C17 C 0.34252(18) 0.38702(8) 0.68219(12) 0.0177(3) Uani 1 1 d . . . . .
H17 H 0.337943 0.334424 0.696456 0.022(5) Uiso 1 1 calc R . . . .
C18 C 0.3417(2) 0.39761(9) 0.56442(13) 0.0223(3) Uani 1 1 d . . . . .
H18A H 0.332961 0.448778 0.548439 0.028(5) Uiso 1 1 calc GR . . . .
H18B H 0.253338 0.371995 0.533304 0.031(6) Uiso 1 1 calc GR . . . .
H18C H 0.438399 0.378865 0.535828 0.029(6) Uiso 1 1 calc GR . . . .
C19 C 0.1976(2) 0.42169(11) 0.72837(15) 0.0282(4) Uani 1 1 d . . . . .
H19A H 0.201172 0.473573 0.717155 0.033(6) Uiso 1 1 calc GR . . . .
H19B H 0.194459 0.411724 0.803257 0.043(7) Uiso 1 1 calc GR . . . .
H19C H 0.104678 0.401940 0.694218 0.033(6) Uiso 1 1 calc GR . . . .
C20 C 0.9556(3) 0.250000 0.7933(2) 0.0345(6) Uani 1 2 d S T P . .
H20 H 1.066(3) 0.250000 0.829(2) 0.021(7) Uiso 1 2 d S T P . .
O20 O 0.88962(15) 0.30863(7) 0.77213(11) 0.0300(3) Uani 1 1 d . . . . .
C21 C 0.8183(4) 0.250000 0.3398(2) 0.0367(6) Uani 1 2 d S T P . .
O21 O 0.8570(3) 0.250000 0.25534(18) 0.0551(7) Uani 1 2 d S T P . .
C22 C 0.9789(3) 0.250000 0.5381(2) 0.0291(5) Uani 1 2 d S T P . .
O22 O 1.1055(2) 0.250000 0.56685(19) 0.0408(5) Uani 1 2 d S T P . .
C23 C 0.7577(2) 0.14004(10) 0.48934(15) 0.0289(4) Uani 1 1 d . . . . .
O23 O 0.76517(19) 0.07921(7) 0.48755(13) 0.0432(4) Uani 1 1 d . . . . .
C24 C 0.5244(3) 0.250000 0.44004(19) 0.0272(5) Uani 1 2 d S T P . .
O24 O 0.3997(3) 0.250000 0.40888(16) 0.0374(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Mo1 2.7229(3) . ?
Sn1 C1 2.158(2) . ?
Sn1 C20 2.560(3) . ?
Sn1 O20 2.2228(13) . ?
Sn1 O20 2.2228(12) 4_565 ?
Mo1 C21 2.011(3) . ?
Mo1 C22 2.036(3) . ?
Mo1 C23 2.0538(19) . ?
Mo1 C23 2.0539(19) 4_565 ?
Mo1 C24 2.062(3) . ?
C1 C2 1.4018(17) 4_565 ?
C1 C2 1.4018(17) . ?
C2 C3 1.397(2) . ?
C2 C5 1.5036(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3903(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(2) . ?
C5 C10 1.4069(19) . ?
C6 C7 1.394(2) . ?
C6 C11 1.525(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(2) . ?
C8 C9 1.386(2) . ?
C8 C14 1.519(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(2) . ?
C10 C17 1.525(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.530(2) . ?
C11 C13 1.530(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(2) . ?
C14 C16 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.525(2) . ?
C17 C19 1.534(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.05(3) . ?
C20 O20 1.2615(19) 4_565 ?
C20 O20 1.2614(19) . ?
C21 O21 1.140(4) . ?
C22 O22 1.147(3) . ?
C23 O23 1.138(2) . ?
C24 O24 1.142(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 Mo1 152.54(5) . . ?
C1 Sn1 C20 100.42(9) . . ?
C1 Sn1 O20 98.18(6) . 4_565 ?
C1 Sn1 O20 98.18(6) . . ?
C20 Sn1 Mo1 107.05(7) . . ?
O20 Sn1 Mo1 105.64(4) . . ?
O20 Sn1 Mo1 105.65(4) 4_565 . ?
O20 Sn1 C20 29.52(4) . . ?
O20 Sn1 C20 29.52(4) 4_565 . ?
O20 Sn1 O20 59.02(7) . 4_565 ?
C21 Mo1 Sn1 174.64(10) . . ?
C21 Mo1 C22 90.73(13) . . ?
C21 Mo1 C23 89.57(5) . 4_565 ?
C21 Mo1 C23 89.57(5) . . ?
C21 Mo1 C24 89.10(12) . . ?
C22 Mo1 Sn1 83.91(8) . . ?
C22 Mo1 C23 88.94(5) . . ?
C22 Mo1 C23 88.94(6) . 4_565 ?
C22 Mo1 C24 179.83(10) . . ?
C23 Mo1 Sn1 90.33(5) . . ?
C23 Mo1 Sn1 90.33(5) 4_565 . ?
C23 Mo1 C23 177.70(10) . 4_565 ?
C23 Mo1 C24 91.06(5) . . ?
C23 Mo1 C24 91.06(5) 4_565 . ?
C24 Mo1 Sn1 96.26(7) . . ?
C2 C1 Sn1 119.35(9) 4_565 . ?
C2 C1 Sn1 119.35(9) . . ?
C2 C1 C2 120.98(19) 4_565 . ?
C1 C2 C5 120.13(13) . . ?
C3 C2 C1 118.90(14) . . ?
C3 C2 C5 120.95(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.48(14) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C3 120.2(2) . 4_565 ?
C3 C4 H4 119.9 . . ?
C3 C4 H4 119.9 4_565 . ?
C6 C5 C2 119.84(12) . . ?
C10 C5 C2 119.93(13) . . ?
C10 C5 C6 120.23(13) . . ?
C5 C6 C11 121.00(13) . . ?
C7 C6 C5 118.65(13) . . ?
C7 C6 C11 120.27(13) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.93(14) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C14 121.40(13) . . ?
C9 C8 C7 118.38(13) . . ?
C9 C8 C14 120.22(13) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.07(13) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C17 121.27(13) . . ?
C9 C10 C5 118.73(13) . . ?
C9 C10 C17 119.80(13) . . ?
C6 C11 H11 107.7 . . ?
C6 C11 C12 114.02(14) . . ?
C6 C11 C13 109.82(14) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C13 C11 C12 109.75(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14 107.5 . . ?
C8 C14 C15 111.48(13) . . ?
C8 C14 C16 112.40(13) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C16 C14 C15 110.33(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17 108.0 . . ?
C10 C17 C19 109.45(13) . . ?
C18 C17 C10 113.50(13) . . ?
C18 C17 H17 108.0 . . ?
C18 C17 C19 109.66(13) . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sn1 C20 H20 176.9(16) . . ?
O20 C20 Sn1 60.27(12) . . ?
O20 C20 Sn1 60.27(12) 4_565 . ?
O20 C20 H20 119.78(12) 4_565 . ?
O20 C20 H20 119.78(12) . . ?
O20 C20 O20 120.4(2) . 4_565 ?
C20 O20 Sn1 90.21(13) . . ?
O21 C21 Mo1 179.2(3) . . ?
O22 C22 Mo1 179.0(2) . . ?
O23 C23 Mo1 177.65(17) . . ?
O24 C24 Mo1 177.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C1 C2 C3 172.18(11) . . . . ?
Sn1 C1 C2 C5 -9.2(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C5 C6 -93.22(18) . . . . ?
C1 C2 C5 C10 86.79(19) . . . . ?
C2 C1 C2 C3 -1.4(3) 4_565 . . . ?
C2 C1 C2 C5 177.24(12) 4_565 . . . ?
C2 C3 C4 C3 1.2(3) . . . 4_565 ?
C2 C5 C6 C7 178.65(13) . . . . ?
C2 C5 C6 C11 -4.6(2) . . . . ?
C2 C5 C10 C9 -178.61(13) . . . . ?
C2 C5 C10 C17 6.6(2) . . . . ?
C3 C2 C5 C6 85.37(18) . . . . ?
C3 C2 C5 C10 -94.62(17) . . . . ?
C5 C2 C3 C4 -178.54(16) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C5 C6 C11 C12 142.95(15) . . . . ?
C5 C6 C11 C13 -93.43(18) . . . . ?
C5 C10 C17 C18 -148.08(14) . . . . ?
C5 C10 C17 C19 89.05(17) . . . . ?
C6 C5 C10 C9 1.4(2) . . . . ?
C6 C5 C10 C17 -173.40(14) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 C7 C8 C14 -179.36(14) . . . . ?
C7 C6 C11 C12 -40.4(2) . . . . ?
C7 C6 C11 C13 83.27(19) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C7 C8 C14 C15 66.47(19) . . . . ?
C7 C8 C14 C16 -58.0(2) . . . . ?
C8 C9 C10 C5 -0.6(2) . . . . ?
C8 C9 C10 C17 174.28(14) . . . . ?
C9 C8 C14 C15 -113.17(16) . . . . ?
C9 C8 C14 C16 122.35(16) . . . . ?
C9 C10 C17 C18 37.2(2) . . . . ?
C9 C10 C17 C19 -85.69(17) . . . . ?
C10 C5 C6 C7 -1.4(2) . . . . ?
C10 C5 C6 C11 175.39(14) . . . . ?
C11 C6 C7 C8 -176.26(14) . . . . ?
C14 C8 C9 C10 179.41(14) . . . . ?
O20 C20 O20 Sn1 -3.6(3) 4_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
