#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:39:16 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708118
loop_
_publ_author_name
'Zhu, Qihao'
'Fettinger, James C.'
'Power, Philip P.'
_publ_section_title
;
 Hydrostannylation of carbon dioxide by a hydridostannylene molybdenum
 complex.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12555
_journal_page_last               12562
_journal_paper_doi               10.1039/d1dt02473f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C41 H50 Mo O5 Sn'
_chemical_formula_sum            'C41 H50 Mo O5 Sn'
_chemical_formula_weight         837.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.4823(14)
_cell_angle_beta                 92.9268(14)
_cell_angle_gamma                96.3788(14)
_cell_formula_units_Z            2
_cell_length_a                   10.0036(9)
_cell_length_b                   13.2565(12)
_cell_length_c                   15.0972(13)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.53
_cell_volume                     1980.0(3)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.972
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       Block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.354
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+1.4827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7878
_reflns_number_total             9055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02473f4.cif
_cod_data_source_block           MMH165F
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7708118--7708120.cif.
;
_cod_database_code               7708118
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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_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_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) . . . . ?
