# 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_MW21_0ma
_database_code_depnum_ccdc_archive 'CCDC 2063446'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H65 N O Sn'
_chemical_formula_weight         778.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.0046(14)
_cell_length_b                   18.4257(12)
_cell_length_c                   12.0392(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.420(5)
_cell_angle_gamma                90
_cell_volume                     4159.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6405
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.72

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36732
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9533
_reflns_number_gt                6681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Platon,Wingx,Shelxle
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+7.3172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9533
_refine_ls_number_parameters     497
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.2157(2) 0.40974(19) 0.4184(3) 0.0190(8) Uani 1 1 d . . . . .
H3 H 0.236852 0.364178 0.440780 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4105(2) 0.39765(19) 0.2372(3) 0.0204(8) Uani 1 1 d . . . . .
H25 H 0.457276 0.417359 0.245461 0.024 Uiso 1 1 calc R U . . .
C21 C 0.28822(19) 0.40812(18) 0.2660(3) 0.0165(7) Uani 1 1 d . . . . .
C26 C 0.3578(2) 0.43673(18) 0.2781(3) 0.0167(7) Uani 1 1 d . . . . .
C6 C 0.1558(2) 0.54368(18) 0.3565(3) 0.0177(8) Uani 1 1 d . . . . .
C4 C 0.1687(2) 0.44086(18) 0.4814(3) 0.0191(8) Uani 1 1 d . . . . .
H4 H 0.156544 0.415935 0.544704 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3974(2) 0.33066(19) 0.1845(3) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.1269(2) 0.61852(18) 0.3258(3) 0.0167(8) Uani 1 1 d . . . . .
C1 C 0.2012(2) 0.51185(18) 0.2891(3) 0.0191(6) Uani 1 1 d . . . . .
C8 C 0.0596(2) 0.62692(18) 0.2582(3) 0.0195(8) Uani 1 1 d . . . . .
C10 C 0.0773(2) 0.75748(19) 0.2562(3) 0.0258(9) Uani 1 1 d . . . . .
C9 C 0.0364(2) 0.69655(19) 0.2254(3) 0.0240(9) Uani 1 1 d . . . . .
H9 H -0.009151 0.702338 0.180229 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0121(2) 0.56228(19) 0.2227(3) 0.0245(9) Uani 1 1 d . . . . .
H18 H 0.043375 0.518542 0.224268 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1397(2) 0.50844(19) 0.4517(3) 0.0198(8) Uani 1 1 d . . . . .
H5 H 0.108774 0.530755 0.496155 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1429(2) 0.7483(2) 0.3259(3) 0.0257(9) Uani 1 1 d . . . . .
H11 H 0.170870 0.789873 0.349739 0.031 Uiso 1 1 calc R U . . .
C2 C 0.23272(19) 0.44424(17) 0.3224(3) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.3280(2) 0.30377(19) 0.1707(3) 0.0210(8) Uani 1 1 d . . . . .
H23 H 0.317781 0.258411 0.134011 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1977(2) 0.31026(19) 0.1876(3) 0.0214(8) Uani 1 1 d . . . . .
H28 H 0.165178 0.346230 0.215410 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2729(2) 0.34157(18) 0.2091(3) 0.0180(8) Uani 1 1 d . . . . .
C27 C 0.3769(2) 0.5061(2) 0.3454(3) 0.0227(8) Uani 1 1 d . . . . .
H27 H 0.332990 0.536847 0.337319 0.027 Uiso 1 1 calc R U . . .
C20 C -0.0389(2) 0.5496(2) 0.3066(4) 0.0345(10) Uani 1 1 d . . . . .
H20A H -0.069359 0.507619 0.282586 0.052 Uiso 1 1 calc R U . . .
H20B H -0.011417 0.540268 0.381407 0.052 Uiso 1 1 calc R U . . .
H20C H -0.068784 0.592685 0.309550 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2385(2) 0.6732(2) 0.4435(3) 0.0272(9) Uani 1 1 d . . . . .
H13 H 0.257982 0.623525 0.434183 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2955(3) 0.7279(3) 0.4235(5) 0.0518(10) Uani 1 1 d . . . . .
H14A H 0.338683 0.720264 0.479146 0.078 Uiso 1 1 calc R U . . .
H14B H 0.306798 0.721285 0.347613 0.078 Uiso 1 1 calc R U . . .
H14C H 0.277721 0.777272 0.431077 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1688(2) 0.68001(19) 0.3616(3) 0.0213(8) Uani 1 1 d . . . . .
C19 C -0.0302(2) 0.5689(2) 0.1040(3) 0.0368(11) Uani 1 1 d . . . . .
H19A H -0.059737 0.525533 0.086293 0.055 Uiso 1 1 calc R U . . .
H19B H -0.060904 0.611923 0.099583 0.055 Uiso 1 1 calc R U . . .
H19C H 0.002819 0.573602 0.049849 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5074(3) 0.2577(2) 0.2497(4) 0.0421(12) Uani 1 1 d . . . . .
H33A H 0.546982 0.231536 0.224957 0.063 Uiso 1 1 calc R U . . .
H33B H 0.526312 0.296874 0.301065 0.063 Uiso 1 1 calc R U . . .
H33C H 0.479731 0.224093 0.288649 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2245(3) 0.6795(2) 0.5650(5) 0.0548(11) Uani 1 1 d . . . . .
H15A H 0.269657 0.675022 0.617057 0.082 Uiso 1 1 calc R U . . .
H15B H 0.202860 0.726719 0.575537 0.082 Uiso 1 1 calc R U . . .
H15C H 0.192018 0.640697 0.579922 0.082 Uiso 1 1 calc R U . . .
C16 C 0.0498(2) 0.8327(2) 0.2204(5) 0.0419(13) Uani 1 1 d . . . . .
H16 H 0.091145 0.866947 0.233496 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4595(2) 0.2896(2) 0.1479(4) 0.0304(10) Uani 1 1 d . . . . .
H31 H 0.488685 0.326174 0.114117 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0167(3) 0.8371(3) 0.0956(4) 0.0518(10) Uani 1 1 d . . . . .
H17A H 0.000068 0.886679 0.077543 0.078 Uiso 1 1 calc R U . . .
H17B H 0.052606 0.823935 0.049231 0.078 Uiso 1 1 calc R U . . .
H17C H -0.023645 0.803451 0.080390 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1712(3) 0.2983(3) 0.0624(4) 0.0476(13) Uani 1 1 d . . . . .
H30A H 0.174835 0.343834 0.021622 0.071 Uiso 1 1 calc R U . . .
H30B H 0.200519 0.261089 0.033919 0.071 Uiso 1 1 calc R U . . .
H30C H 0.121396 0.282348 0.051272 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1919(3) 0.2397(2) 0.2497(4) 0.0426(12) Uani 1 1 d . . . . .
H29A H 0.142692 0.221795 0.233204 0.064 Uiso 1 1 calc R U . . .
H29B H 0.224065 0.203700 0.225160 0.064 Uiso 1 1 calc R U . . .
H29C H 0.205065 0.247844 0.330839 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4368(3) 0.2320(2) 0.0578(4) 0.0424(12) Uani 1 1 d . . . . .
H32A H 0.406102 0.254279 -0.006558 0.064 Uiso 1 1 calc R U . . .
H32B H 0.479231 0.211553 0.032941 0.064 Uiso 1 1 calc R U . . .
H32C H 0.410575 0.193391 0.089133 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4357(2) 0.5516(2) 0.3071(3) 0.0239(9) Uani 1 1 d . . . . .
H42A H 0.444501 0.594850 0.354619 0.036 Uiso 1 1 calc R U . . .
H42B H 0.479502 0.522743 0.313468 0.036 Uiso 1 1 calc R U . . .
H42C H 0.420784 0.566278 0.228520 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3977(3) 0.4876(3) 0.4701(4) 0.0601(18) Uani 1 1 d . . . . .
H43A H 0.409997 0.532308 0.513087 0.090 Uiso 1 1 calc R U . . .
H43B H 0.357577 0.463784 0.496882 0.090 Uiso 1 1 calc R U . . .
H43C H 0.438979 0.454979 0.480249 0.090 Uiso 1 1 calc R U . . .
C108 C 0.3360(2) 0.4061(2) -0.1444(3) 0.0303(9) Uani 1 1 d . . . . .
H108 H 0.338318 0.351911 -0.142004 0.036 Uiso 1 1 calc R U . A 1
Sn2 Sn 0.23671(3) 0.59370(2) 0.17018(3) 0.01803(15) Uani 0.5979(9) 1 d . . P B
1
C102 C 0.2555(4) 0.5375(4) -0.1997(6) 0.0180(8) Uani 0.5979(9) 1 d . . P B 1
H10A H 0.207935 0.516988 -0.229075 0.022 Uiso 0.5979(9) 1 calc R U P B 1
H10B H 0.251994 0.591050 -0.202567 0.022 Uiso 0.5979(9) 1 calc R U P B 1
C120 C 0.2800(4) 0.5122(3) -0.0773(5) 0.0163(12) Uani 0.5979(9) 1 d . . P B 1
C106 C 0.3818(11) 0.5464(10) -0.2353(12) 0.0180(8) Uani 0.5979(9) 1 d . . P B 1
H10C H 0.377933 0.599972 -0.239652 0.022 Uiso 0.5979(9) 1 calc R U P B 1
H10D H 0.415738 0.530158 -0.284499 0.022 Uiso 0.5979(9) 1 calc R U P B 1
C104 C 0.4137(8) 0.4367(7) -0.1055(9) 0.022(3) Uani 0.5979(9) 1 d . . P B 1
H10E H 0.432904 0.419538 -0.028571 0.027 Uiso 0.5979(9) 1 calc R U P B 1
H10F H 0.445890 0.420069 -0.157181 0.027 Uiso 0.5979(9) 1 calc R U P B 1
C103 C 0.3096(8) 0.5116(7) -0.2709(11) 0.0163(12) Uani 0.5979(9) 1 d . . P B 1
H103 H 0.291937 0.527191 -0.350056 0.020 Uiso 0.5979(9) 1 calc R U P B 1
C105 C 0.4083(5) 0.5208(4) -0.1074(8) 0.021(2) Uani 0.5979(9) 1 d . . P B 1
H105 H 0.455916 0.542554 -0.078278 0.025 Uiso 0.5979(9) 1 calc R U P B 1
C107 C 0.3154(5) 0.4305(5) -0.2716(8) 0.0210(19) Uani 0.5979(9) 1 d . . P B 1
H10G H 0.352550 0.415079 -0.315460 0.025 Uiso 0.5979(9) 1 calc R U P B 1
H10H H 0.269370 0.408562 -0.305868 0.025 Uiso 0.5979(9) 1 calc R U P B 1
C100 C 0.3542(5) 0.5437(4) -0.0329(5) 0.0180(8) Uani 0.5979(9) 1 d . . P B 1
H10I H 0.351362 0.597305 -0.031081 0.022 Uiso 0.5979(9) 1 calc R U P B 1
H10J H 0.370395 0.526410 0.044977 0.022 Uiso 0.5979(9) 1 calc R U P B 1
C101 C 0.2863(4) 0.4291(4) -0.0770(5) 0.0180(8) Uani 0.5979(9) 1 d . . P B 1
H10K H 0.301464 0.411824 0.001159 0.022 Uiso 0.5979(9) 1 calc R U P B 1
H10L H 0.239113 0.407546 -0.105738 0.022 Uiso 0.5979(9) 1 calc R U P B 1
O100 O 0.1369(2) 0.5896(2) 0.0468(3) 0.0222(7) Uani 0.5979(9) 1 d . . P B 1
N100 N 0.2326(3) 0.5354(3) 0.0009(4) 0.0222(7) Uani 0.5979(9) 1 d . . P B 1
C110 C 0.1687(3) 0.5606(3) -0.0296(5) 0.0191(6) Uani 0.5979(9) 1 d . . P B 1
H110 H 0.145885 0.557992 -0.105791 0.023 Uiso 0.5979(9) 1 calc R U P B 1
Sn1 Sn 0.18148(4) 0.56837(4) 0.12283(5) 0.0230(3) Uani 0.4021(9) 1 d . . P B 2
O200 O 0.2686(3) 0.6470(3) 0.1747(5) 0.0191(6) Uani 0.4021(9) 1 d . U P B 2
N200 N 0.2854(4) 0.5602(4) 0.0561(6) 0.0199(17) Uani 0.4021(9) 1 d . . P B 2
C204 C 0.2741(6) 0.5570(5) -0.1503(8) 0.020(2) Uani 0.4021(9) 1 d . . P B 2
H20D H 0.222700 0.546102 -0.155334 0.024 Uiso 0.4021(9) 1 calc R U P B 2
H20E H 0.279762 0.610369 -0.151543 0.024 Uiso 0.4021(9) 1 calc R U P B 2
C200 C 0.3076(6) 0.6199(5) 0.1078(7) 0.025(2) Uani 0.4021(9) 1 d . U P B 2
H200 H 0.350879 0.642412 0.096546 0.030 Uiso 0.4021(9) 1 calc R U P B 2
C201 C 0.3145(8) 0.5271(6) -0.0393(9) 0.0234(19) Uani 0.4021(9) 1 d . . P B 2
C202 C 0.3948(7) 0.5422(5) -0.0328(9) 0.0236(17) Uani 0.4021(9) 1 d . . P B 2
H20F H 0.403010 0.595060 -0.037475 0.028 Uiso 0.4021(9) 1 calc R U P B 2
H20G H 0.421103 0.524463 0.039948 0.028 Uiso 0.4021(9) 1 calc R U P B 2
C206 C 0.3020(7) 0.4456(5) -0.0346(9) 0.0236(17) Uani 0.4021(9) 1 d . . P B 2
H20H H 0.250305 0.435337 -0.041734 0.028 Uiso 0.4021(9) 1 calc R U P B 2
H20I H 0.326161 0.425741 0.038142 0.028 Uiso 0.4021(9) 1 calc R U P B 2
C203 C 0.4216(9) 0.5038(8) -0.1293(13) 0.0234(19) Uani 0.4021(9) 1 d . . P B 2
H203 H 0.473907 0.512644 -0.124093 0.028 Uiso 0.4021(9) 1 calc R U P B 2
C205 C 0.3014(12) 0.5240(8) -0.2521(16) 0.024(4) Uani 0.4021(9) 1 d . . P B 2
H205 H 0.278091 0.545453 -0.325312 0.028 Uiso 0.4021(9) 1 calc R U P B 2
C211 C 0.2909(8) 0.4390(8) -0.2461(13) 0.026(3) Uani 0.4021(9) 1 d . . P B 2
H21A H 0.240050 0.428303 -0.244084 0.031 Uiso 0.4021(9) 1 calc R U P B 2
H21B H 0.303437 0.416403 -0.314900 0.031 Uiso 0.4021(9) 1 calc R U P B 2
C210 C 0.4080(14) 0.4239(12) -0.1283(18) 0.0234(19) Uani 0.4021(9) 1 d . . P B
2
H21C H 0.430075 0.400767 -0.188398 0.028 Uiso 0.4021(9) 1 calc R U P B 2
H21D H 0.431320 0.403681 -0.055354 0.028 Uiso 0.4021(9) 1 calc R U P B 2
C212 C 0.3850(17) 0.5362(14) -0.228(2) 0.042(6) Uani 0.4021(9) 1 d . . P B 2
H21E H 0.405224 0.517100 -0.293092 0.051 Uiso 0.4021(9) 1 calc R U P B 2
H21F H 0.394304 0.589056 -0.224108 0.051 Uiso 0.4021(9) 1 calc R U P B 2
C44 C -0.0032(3) 0.8557(2) 0.2967(5) 0.0548(11) Uani 1 1 d . . . . .
H44A H -0.021609 0.904177 0.274907 0.082 Uiso 1 1 calc R U . . .
H44B H -0.042833 0.821015 0.288853 0.082 Uiso 1 1 calc R U . . .
H44C H 0.020892 0.856494 0.375124 0.082 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
C3 C4 1.387(5) . ?
C3 C2 1.403(5) . ?
C3 H3 0.9500 . ?
C25 C26 1.389(5) . ?
C25 C24 1.391(5) . ?
C25 H25 0.9500 . ?
C21 C26 1.408(5) . ?
C21 C22 1.412(5) . ?
C21 C2 1.500(5) . ?
C26 C27 1.525(5) . ?
C6 C5 1.395(5) . ?
C6 C1 1.405(5) . ?
C6 C7 1.507(5) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C24 C23 1.394(5) . ?
C24 C31 1.527(5) . ?
C7 C8 1.408(5) . ?
C7 C12 1.410(5) . ?
C1 C2 1.412(5) . ?
C1 Sn1 2.233(3) . ?
C1 Sn2 2.258(3) . ?
C8 C9 1.392(5) . ?
C8 C18 1.513(5) . ?
C10 C9 1.381(5) . ?
C10 C11 1.395(6) . ?
C10 C16 1.518(5) . ?
C9 H9 0.9500 . ?
C18 C19 1.525(5) . ?
C18 C20 1.529(6) . ?
C18 H18 1.0000 . ?
C5 H5 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C23 C22 1.398(5) . ?
C23 H23 0.9500 . ?
C28 C29 1.513(5) . ?
C28 C22 1.524(5) . ?
C28 C30 1.524(6) . ?
C28 H28 1.0000 . ?
C27 C43 1.526(6) . ?
C27 C42 1.527(5) . ?
C27 H27 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 C12 1.523(6) . ?
C13 C14 1.528(6) . ?
C13 C15 1.533(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 C31 1.520(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.532(7) . ?
C16 C44 1.530(7) . ?
C16 H16 1.0000 . ?
C31 C32 1.528(6) . ?
C31 H31 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C108 C210 1.39(2) . ?
C108 C101 1.407(8) . ?
C108 C211 1.503(17) . ?
C108 C107 1.583(10) . ?
C108 C104 1.578(14) . ?
C108 C206 1.725(11) . ?
C108 H108 1.0000 . ?
Sn2 O100 2.211(4) . ?
Sn2 N100 2.294(5) . ?
C102 C103 1.519(12) . ?
C102 C120 1.543(9) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C120 N100 1.469(8) . ?
C120 C101 1.537(9) . ?
C120 C100 1.537(10) . ?
C106 C103 1.51(2) . ?
C106 C105 1.611(19) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C104 C105 1.552(13) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C103 C107 1.498(16) . ?
C103 H103 1.0000 . ?
C105 C100 1.529(11) . ?
C105 H105 1.0000 . ?
C107 H10G 0.9900 . ?
C107 H10H 0.9900 . ?
C100 H10I 0.9900 . ?
C100 H10J 0.9900 . ?
C101 H10K 0.9900 . ?
C101 H10L 0.9900 . ?
O100 C110 1.295(7) . ?
N100 C110 1.296(8) . ?
C110 H110 0.9500 . ?
Sn1 O200 2.211(6) . ?
Sn1 N200 2.256(8) . ?
O200 C200 1.282(11) . ?
N200 C200 1.300(12) . ?
N200 C201 1.484(12) . ?
C204 C205 1.532(15) . ?
C204 C201 1.530(14) . ?
C204 H20D 0.9900 . ?
C204 H20E 0.9900 . ?
C200 H200 0.9500 . ?
C201 C206 1.524(15) . ?
C201 C202 1.539(16) . ?
C202 C203 1.517(14) . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C206 H20H 0.9900 . ?
C206 H20I 0.9900 . ?
C203 C212 1.41(3) . ?
C203 C210 1.50(2) . ?
C203 H203 1.0000 . ?
C205 C212 1.58(4) . ?
C205 C211 1.58(2) . ?
C205 H205 1.0000 . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C26 C25 C24 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 C2 120.3(3) . . ?
C22 C21 C2 120.0(3) . . ?
C25 C26 C21 119.3(3) . . ?
C25 C26 C27 120.0(3) . . ?
C21 C26 C27 120.5(3) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 120.5(3) . . ?
C1 C6 C7 118.3(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C31 118.8(4) . . ?
C23 C24 C31 123.4(3) . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 C6 120.1(3) . . ?
C12 C7 C6 119.7(3) . . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 Sn1 107.1(2) . . ?
C2 C1 Sn1 131.8(2) . . ?
C6 C1 Sn2 111.3(2) . . ?
C2 C1 Sn2 127.7(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 C18 119.9(3) . . ?
C7 C8 C18 121.4(3) . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 C16 120.9(4) . . ?
C11 C10 C16 120.9(4) . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C18 C19 113.6(3) . . ?
C8 C18 C20 110.3(3) . . ?
C19 C18 C20 109.7(3) . . ?
C8 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C21 116.4(3) . . ?
C1 C2 C21 124.1(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C29 C28 C22 112.6(3) . . ?
C29 C28 C30 109.0(3) . . ?
C22 C28 C30 111.7(3) . . ?
C29 C28 H28 107.8 . . ?
C22 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C28 119.2(3) . . ?
C21 C22 C28 121.7(3) . . ?
C26 C27 C43 109.6(3) . . ?
C26 C27 C42 115.0(3) . . ?
C43 C27 C42 109.6(3) . . ?
C26 C27 H27 107.5 . . ?
C43 C27 H27 107.5 . . ?
C42 C27 H27 107.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C13 C14 114.1(3) . . ?
C12 C13 C15 110.0(4) . . ?
C14 C13 C15 109.8(4) . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 C13 120.0(3) . . ?
C7 C12 C13 121.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C17 113.2(4) . . ?
C10 C16 C44 108.1(4) . . ?
C17 C16 C44 111.6(4) . . ?
C10 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C44 C16 H16 107.9 . . ?
C33 C31 C24 110.4(3) . . ?
C33 C31 C32 111.5(3) . . ?
C24 C31 C32 114.0(4) . . ?
C33 C31 H31 106.9 . . ?
C24 C31 H31 106.9 . . ?
C32 C31 H31 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 . . ?
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 . . ?
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 . . ?
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 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C43 H43A 109.5 . . ?
C27 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C27 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C210 C108 C211 115.9(12) . . ?
C101 C108 C107 112.9(5) . . ?
C101 C108 C104 113.9(5) . . ?
C107 C108 C104 104.9(6) . . ?
C210 C108 C206 106.2(9) . . ?
C211 C108 C206 102.7(7) . . ?
C101 C108 H108 108.3 . . ?
C107 C108 H108 108.3 . . ?
C104 C108 H108 108.3 . . ?
O100 Sn2 C1 95.18(15) . . ?
O100 Sn2 N100 59.11(17) . . ?
C1 Sn2 N100 106.28(16) . . ?
O100 Sn2 C110 29.74(17) . . ?
C1 Sn2 C110 105.91(16) . . ?
N100 Sn2 C110 29.79(18) . . ?
C103 C102 C120 108.5(7) . . ?
C103 C102 H10A 110.0 . . ?
C120 C102 H10A 110.0 . . ?
C103 C102 H10B 110.0 . . ?
C120 C102 H10B 110.0 . . ?
H10A C102 H10B 108.4 . . ?
N100 C120 C101 110.0(5) . . ?
N100 C120 C100 106.9(6) . . ?
C101 C120 C100 108.0(6) . . ?
N100 C120 C102 113.8(5) . . ?
C101 C120 C102 108.3(5) . . ?
C100 C120 C102 109.6(5) . . ?
C103 C106 C105 105.8(13) . . ?
C103 C106 H10C 110.6 . . ?
C105 C106 H10C 110.6 . . ?
C103 C106 H10D 110.6 . . ?
C105 C106 H10D 110.6 . . ?
H10C C106 H10D 108.7 . . ?
C105 C104 C108 107.2(10) . . ?
C105 C104 H10E 110.3 . . ?
C108 C104 H10E 110.3 . . ?
C105 C104 H10F 110.3 . . ?
C108 C104 H10F 110.3 . . ?
H10E C104 H10F 108.5 . . ?
C107 C103 C106 111.2(12) . . ?
C107 C103 C102 112.0(10) . . ?
C106 C103 C102 112.0(10) . . ?
C107 C103 H103 107.1 . . ?
C106 C103 H103 107.1 . . ?
C102 C103 H103 107.1 . . ?
C100 C105 C104 108.4(7) . . ?
C100 C105 C106 110.2(10) . . ?
C104 C105 C106 108.5(8) . . ?
C100 C105 H105 109.9 . . ?
C104 C105 H105 109.9 . . ?
C106 C105 H105 109.9 . . ?
C103 C107 C108 106.5(8) . . ?
C103 C107 H10G 110.4 . . ?
C108 C107 H10G 110.4 . . ?
C103 C107 H10H 110.4 . . ?
C108 C107 H10H 110.4 . . ?
H10G C107 H10H 108.6 . . ?
C105 C100 C120 111.0(5) . . ?
C105 C100 H10I 109.4 . . ?
C120 C100 H10I 109.4 . . ?
C105 C100 H10J 109.4 . . ?
C120 C100 H10J 109.4 . . ?
H10I C100 H10J 108.0 . . ?
C108 C101 C120 110.9(5) . . ?
C108 C101 H10K 109.5 . . ?
C120 C101 H10K 109.5 . . ?
C108 C101 H10L 109.5 . . ?
C120 C101 H10L 109.5 . . ?
H10K C101 H10L 108.0 . . ?
C110 O100 Sn2 92.4(4) . . ?
C110 N100 C120 124.5(5) . . ?
C110 N100 Sn2 88.7(4) . . ?
C120 N100 Sn2 140.4(4) . . ?
O100 C110 N100 118.2(5) . . ?
O100 C110 Sn2 57.9(3) . . ?
N100 C110 Sn2 61.5(3) . . ?
O100 C110 H110 120.9 . . ?
N100 C110 H110 120.9 . . ?
Sn2 C110 H110 168.9 . . ?
O200 Sn1 C1 92.55(18) . . ?
O200 Sn1 N200 59.0(2) . . ?
C1 Sn1 N200 105.1(2) . . ?
O200 Sn1 C200 29.4(2) . . ?
C1 Sn1 C200 102.2(2) . . ?
N200 Sn1 C200 29.8(3) . . ?
C200 O200 Sn1 92.9(6) . . ?
C200 N200 C201 125.8(9) . . ?
C200 N200 Sn1 90.4(6) . . ?
C201 N200 Sn1 139.6(8) . . ?
C205 C204 C201 111.7(10) . . ?
C205 C204 H20D 109.3 . . ?
C201 C204 H20D 109.3 . . ?
C205 C204 H20E 109.3 . . ?
C201 C204 H20E 109.3 . . ?
H20D C204 H20E 107.9 . . ?
O200 C200 N200 117.0(10) . . ?
O200 C200 Sn1 57.7(5) . . ?
N200 C200 Sn1 59.7(6) . . ?
O200 C200 H200 121.5 . . ?
N200 C200 H200 121.5 . . ?
Sn1 C200 H200 173.6 . . ?
N200 C201 C206 107.2(8) . . ?
N200 C201 C204 109.3(8) . . ?
C206 C201 C204 109.1(10) . . ?
N200 C201 C202 112.2(10) . . ?
C206 C201 C202 109.6(9) . . ?
C204 C201 C202 109.3(9) . . ?
C203 C202 C201 109.3(10) . . ?
C203 C202 H20F 109.8 . . ?
C201 C202 H20F 109.8 . . ?
C203 C202 H20G 109.8 . . ?
C201 C202 H20G 109.8 . . ?
H20F C202 H20G 108.3 . . ?
C201 C206 C108 107.9(7) . . ?
C201 C206 H20H 110.1 . . ?
C108 C206 H20H 110.1 . . ?
C201 C206 H20I 110.1 . . ?
C108 C206 H20I 110.1 . . ?
H20H C206 H20I 108.4 . . ?
C212 C203 C210 111.2(17) . . ?
C212 C203 C202 105.6(17) . . ?
C210 C203 C202 111.9(13) . . ?
C212 C203 H203 109.4 . . ?
C210 C203 H203 109.4 . . ?
C202 C203 H203 109.4 . . ?
C204 C205 C212 105.0(17) . . ?
C204 C205 C211 107.1(13) . . ?
C212 C205 C211 105.2(15) . . ?
C204 C205 H205 113.0 . . ?
C212 C205 H205 113.0 . . ?
C211 C205 H205 113.0 . . ?
C108 C211 C205 112.1(13) . . ?
C108 C211 H21A 109.2 . . ?
C205 C211 H21A 109.2 . . ?
C108 C211 H21B 109.2 . . ?
C205 C211 H21B 109.2 . . ?
H21A C211 H21B 107.9 . . ?
C108 C210 C203 113.5(18) . . ?
C108 C210 H21C 108.9 . . ?
C203 C210 H21C 108.9 . . ?
C108 C210 H21D 108.9 . . ?
C203 C210 H21D 108.9 . . ?
H21C C210 H21D 107.7 . . ?
C203 C212 C205 116(2) . . ?
C203 C212 H21E 108.3 . . ?
C205 C212 H21E 108.3 . . ?
C203 C212 H21F 108.3 . . ?
C205 C212 H21F 108.3 . . ?
H21E C212 H21F 107.4 . . ?
C16 C44 H44A 109.5 . . ?
C16 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C16 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
C24 C25 C26 C21 -0.2(5) . . . . ?
C24 C25 C26 C27 173.9(3) . . . . ?
C22 C21 C26 C25 -2.2(5) . . . . ?
C2 C21 C26 C25 172.0(3) . . . . ?
C22 C21 C26 C27 -176.3(3) . . . . ?
C2 C21 C26 C27 -2.0(5) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C26 C25 C24 C23 1.7(5) . . . . ?
C26 C25 C24 C31 -176.7(3) . . . . ?
C5 C6 C7 C8 -87.8(4) . . . . ?
C1 C6 C7 C8 94.5(4) . . . . ?
C5 C6 C7 C12 94.6(4) . . . . ?
C1 C6 C7 C12 -83.1(4) . . . . ?
C5 C6 C1 C2 -2.5(6) . . . . ?
C7 C6 C1 C2 175.2(3) . . . . ?
C5 C6 C1 Sn1 161.4(3) . . . . ?
C7 C6 C1 Sn1 -20.9(4) . . . . ?
C5 C6 C1 Sn2 -165.9(3) . . . . ?
C7 C6 C1 Sn2 11.7(4) . . . . ?
C12 C7 C8 C9 1.7(5) . . . . ?
C6 C7 C8 C9 -176.0(3) . . . . ?
C12 C7 C8 C18 -177.3(3) . . . . ?
C6 C7 C8 C18 5.1(5) . . . . ?
C11 C10 C9 C8 -2.2(6) . . . . ?
C16 C10 C9 C8 -179.1(4) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C18 C8 C9 C10 179.4(4) . . . . ?
C9 C8 C18 C19 37.2(5) . . . . ?
C7 C8 C18 C19 -143.8(4) . . . . ?
C9 C8 C18 C20 -86.5(4) . . . . ?
C7 C8 C18 C20 92.5(4) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C7 C6 C5 C4 -177.5(3) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C16 C10 C11 C12 178.9(4) . . . . ?
C4 C3 C2 C1 -0.2(5) . . . . ?
C4 C3 C2 C21 175.6(3) . . . . ?
C6 C1 C2 C3 2.5(5) . . . . ?
Sn1 C1 C2 C3 -156.7(3) . . . . ?
Sn2 C1 C2 C3 162.9(3) . . . . ?
C6 C1 C2 C21 -173.0(3) . . . . ?
Sn1 C1 C2 C21 27.9(6) . . . . ?
Sn2 C1 C2 C21 -12.6(5) . . . . ?
C26 C21 C2 C3 -104.9(4) . . . . ?
C22 C21 C2 C3 69.4(4) . . . . ?
C26 C21 C2 C1 70.7(5) . . . . ?
C22 C21 C2 C1 -115.1(4) . . . . ?
C25 C24 C23 C22 -0.8(5) . . . . ?
C31 C24 C23 C22 177.5(3) . . . . ?
C24 C23 C22 C21 -1.6(5) . . . . ?
C24 C23 C22 C28 177.9(3) . . . . ?
C26 C21 C22 C23 3.1(5) . . . . ?
C2 C21 C22 C23 -171.2(3) . . . . ?
C26 C21 C22 C28 -176.4(3) . . . . ?
C2 C21 C22 C28 9.3(5) . . . . ?
C29 C28 C22 C23 65.6(5) . . . . ?
C30 C28 C22 C23 -57.4(5) . . . . ?
C29 C28 C22 C21 -114.9(4) . . . . ?
C30 C28 C22 C21 122.0(4) . . . . ?
C25 C26 C27 C43 -88.5(4) . . . . ?
C21 C26 C27 C43 85.5(5) . . . . ?
C25 C26 C27 C42 35.4(5) . . . . ?
C21 C26 C27 C42 -150.6(3) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C10 C11 C12 C13 -176.1(4) . . . . ?
C8 C7 C12 C11 -1.9(5) . . . . ?
C6 C7 C12 C11 175.8(3) . . . . ?
C8 C7 C12 C13 174.2(3) . . . . ?
C6 C7 C12 C13 -8.2(5) . . . . ?
C14 C13 C12 C11 -37.7(5) . . . . ?
C15 C13 C12 C11 86.3(4) . . . . ?
C14 C13 C12 C7 146.3(4) . . . . ?
C15 C13 C12 C7 -89.8(4) . . . . ?
C9 C10 C16 C17 -46.2(5) . . . . ?
C11 C10 C16 C17 137.0(4) . . . . ?
C9 C10 C16 C44 78.0(5) . . . . ?
C11 C10 C16 C44 -98.8(5) . . . . ?
C25 C24 C31 C33 73.7(4) . . . . ?
C23 C24 C31 C33 -104.6(4) . . . . ?
C25 C24 C31 C32 -160.0(4) . . . . ?
C23 C24 C31 C32 21.8(5) . . . . ?
C103 C102 C120 N100 178.8(7) . . . . ?
C103 C102 C120 C101 -58.5(9) . . . . ?
C103 C102 C120 C100 59.1(9) . . . . ?
C101 C108 C104 C105 -58.2(8) . . . . ?
C107 C108 C104 C105 65.8(7) . . . . ?
C105 C106 C103 C107 -63.8(13) . . . . ?
C105 C106 C103 C102 62.3(15) . . . . ?
C120 C102 C103 C107 61.2(12) . . . . ?
C120 C102 C103 C106 -64.5(13) . . . . ?
C108 C104 C105 C100 56.1(9) . . . . ?
C108 C104 C105 C106 -63.6(12) . . . . ?
C103 C106 C105 C100 -58.1(13) . . . . ?
C103 C106 C105 C104 60.4(14) . . . . ?
C106 C103 C107 C108 68.7(11) . . . . ?
C102 C103 C107 C108 -57.4(12) . . . . ?
C101 C108 C107 C103 57.8(9) . . . . ?
C104 C108 C107 C103 -66.8(9) . . . . ?
C104 C105 C100 C120 -61.1(9) . . . . ?
C106 C105 C100 C120 57.5(10) . . . . ?
N100 C120 C100 C105 178.5(5) . . . . ?
C101 C120 C100 C105 60.1(7) . . . . ?
C102 C120 C100 C105 -57.7(7) . . . . ?
C107 C108 C101 C120 -59.9(7) . . . . ?
C104 C108 C101 C120 59.6(8) . . . . ?
N100 C120 C101 C108 -175.2(5) . . . . ?
C100 C120 C101 C108 -58.8(7) . . . . ?
C102 C120 C101 C108 59.8(7) . . . . ?
C101 C120 N100 C110 -107.5(7) . . . . ?
C100 C120 N100 C110 135.4(6) . . . . ?
C102 C120 N100 C110 14.2(9) . . . . ?
C101 C120 N100 Sn2 110.5(7) . . . . ?
C100 C120 N100 Sn2 -6.6(8) . . . . ?
C102 C120 N100 Sn2 -127.8(6) . . . . ?
Sn2 O100 C110 N100 12.9(6) . . . . ?
C120 N100 C110 O100 -169.3(6) . . . . ?
Sn2 N100 C110 O100 -12.4(6) . . . . ?
C120 N100 C110 Sn2 -156.9(7) . . . . ?
Sn1 O200 C200 N200 -7.5(8) . . . . ?
C201 N200 C200 O200 168.1(9) . . . . ?
Sn1 N200 C200 O200 7.3(8) . . . . ?
C201 N200 C200 Sn1 160.8(10) . . . . ?
C200 N200 C201 C206 152.0(10) . . . . ?
Sn1 N200 C201 C206 -58.4(13) . . . . ?
C200 N200 C201 C204 -89.9(13) . . . . ?
Sn1 N200 C201 C204 59.7(13) . . . . ?
C200 N200 C201 C202 31.6(13) . . . . ?
Sn1 N200 C201 C202 -178.8(7) . . . . ?
C205 C204 C201 N200 -179.3(12) . . . . ?
C205 C204 C201 C206 -62.4(13) . . . . ?
C205 C204 C201 C202 57.4(14) . . . . ?
N200 C201 C202 C203 177.2(9) . . . . ?
C206 C201 C202 C203 58.2(12) . . . . ?
C204 C201 C202 C203 -61.3(12) . . . . ?
N200 C201 C206 C108 -179.6(8) . . . . ?
C204 C201 C206 C108 62.1(11) . . . . ?
C202 C201 C206 C108 -57.6(11) . . . . ?
C210 C108 C206 C201 59.1(14) . . . . ?
C211 C108 C206 C201 -62.9(11) . . . . ?
C201 C202 C203 C212 63.7(17) . . . . ?
C201 C202 C203 C210 -57.4(16) . . . . ?
C201 C204 C205 C212 -52.3(17) . . . . ?
C201 C204 C205 C211 59.2(17) . . . . ?
C210 C108 C211 C205 -51.4(14) . . . . ?
C206 C108 C211 C205 63.8(11) . . . . ?
C204 C205 C211 C108 -64.5(16) . . . . ?
C212 C205 C211 C108 46.8(17) . . . . ?
C211 C108 C210 C203 52.7(16) . . . . ?
C206 C108 C210 C203 -60.5(15) . . . . ?
C212 C203 C210 C108 -54(2) . . . . ?
C202 C203 C210 C108 63.6(18) . . . . ?
C210 C203 C212 C205 56(3) . . . . ?
C202 C203 C212 C205 -65(2) . . . . ?
C204 C205 C212 C203 60(2) . . . . ?
C211 C205 C212 C203 -53(2) . . . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_sw71_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2063451'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_vrf_PLAT972_sw71_0m_a           
;
PROBLEM:Check Calcd Resid. Dens.  1.06A   From Pb2     
RESPONSE: Maybe due to unresoved disorder of Pb2. no further signs of twinning
were detected
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H65 N O Pb'
_chemical_formula_weight         867.19

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.0155(7)
_cell_length_b                   18.4067(7)
_cell_length_c                   12.1142(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.691(2)
_cell_angle_gamma                90
_cell_volume                     4179.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      28.22

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.071
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            52592
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.465
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10391
_reflns_number_gt                8802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    mercury
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+38.7711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10391
_refine_ls_number_parameters     500
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.296
_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
C54 C 0.1638(4) 0.4058(4) 1.1460(6) 0.0306(15) Uani 1 1 d . . . . .
H54 H 0.161446 0.352666 1.142955 0.037 Uiso 1 1 calc R U . A 1
C611 C 0.1150(4) 0.5423(4) 1.2350(6) 0.0310(16) Uani 1 1 d . . . . .
H61A H 0.108659 0.594080 1.244033 0.037 Uiso 1 1 calc R U . B 1
H61B H 0.087677 0.516447 1.283344 0.037 Uiso 1 1 calc R U . B 1
Pb1 Pb 0.26232(2) 0.59696(2) 0.82754(3) 0.01702(12) Uani 0.5889(9) 1 d . . P C
1
O1 O 0.3651(4) 0.5881(4) 0.9626(6) 0.0246(14) Uani 0.5889(9) 1 d . . P C 1
C56 C 0.0854(8) 0.4372(8) 1.1064(11) 0.0182(14) Uani 0.5889(9) 1 d . . P C 1
H56A H 0.066733 0.421006 1.030917 0.022 Uiso 0.5889(9) 1 calc R U P C 1
H56B H 0.053588 0.420581 1.155897 0.022 Uiso 0.5889(9) 1 calc R U P C 1
C59 C 0.1939(13) 0.5216(11) 1.2620(19) 0.0306(15) Uani 0.5889(9) 1 d . . P C 1
H59 H 0.211242 0.539626 1.337810 0.037 Uiso 0.5889(9) 1 calc R U P C 1
N1 N 0.2661(5) 0.5366(5) 1.0049(7) 0.0193(18) Uani 0.5889(9) 1 d . . P C 1
C55 C 0.0916(8) 0.5191(8) 1.1102(13) 0.019(3) Uani 0.5889(9) 1 d . . P C 1
H55 H 0.044893 0.540430 1.081563 0.023 Uiso 0.5889(9) 1 calc R U P C 1
C53 C 0.1453(8) 0.5446(7) 1.0375(9) 0.0182(14) Uani 0.5889(9) 1 d . . P C 1
H53A H 0.147869 0.597249 1.038637 0.022 Uiso 0.5889(9) 1 calc R U P C 1
H53B H 0.129653 0.529235 0.960742 0.022 Uiso 0.5889(9) 1 calc R U P C 1
C58 C 0.1836(8) 0.4299(8) 1.2741(11) 0.021(3) Uani 0.5889(9) 1 d . . P C 1
H58A H 0.227317 0.406973 1.310458 0.025 Uiso 0.5889(9) 1 calc R U P C 1
H58B H 0.145426 0.418440 1.315248 0.025 Uiso 0.5889(9) 1 calc R U P C 1
C60 C 0.3310(6) 0.5603(7) 1.0347(9) 0.025(2) Uani 0.5889(9) 1 d . . P C 1
H60 H 0.352771 0.556970 1.109212 0.030 Uiso 0.5889(9) 1 calc R U P C 1
C52 C 0.2144(6) 0.4293(6) 1.0816(9) 0.017(2) Uani 0.5889(9) 1 d . . P C 1
H52A H 0.200979 0.411977 1.005332 0.020 Uiso 0.5889(9) 1 calc R U P C 1
H52B H 0.260661 0.408859 1.111913 0.020 Uiso 0.5889(9) 1 calc R U P C 1
C50 C 0.2195(6) 0.5127(6) 1.0815(8) 0.0156(17) Uani 0.5889(9) 1 d . . P C 1
C51 C 0.2435(6) 0.5371(7) 1.2033(9) 0.0182(14) Uani 0.5889(9) 1 d . . P C 1
H51A H 0.287466 0.512531 1.234735 0.022 Uiso 0.5889(9) 1 calc R U P C 1
H51B H 0.252440 0.588995 1.205545 0.022 Uiso 0.5889(9) 1 calc R U P C 1
Pb2 Pb 0.32106(3) 0.57172(4) 0.87960(5) 0.0238(2) Uani 0.4111(9) 1 d . . P C 2
O10 O 0.2269(6) 0.6500(6) 0.8298(8) 0.0246(14) Uani 0.4111(9) 1 d D . P C 2
N10 N 0.2128(8) 0.5640(8) 0.9519(10) 0.024(3) Uani 0.4111(9) 1 d . . P C 2
C600 C 0.1894(9) 0.6213(9) 0.8981(12) 0.026(4) Uani 0.4111(9) 1 d D . P C 2
H600 H 0.146241 0.641833 0.907842 0.031 Uiso 0.4111(9) 1 calc R U P C 2
C602 C 0.1843(11) 0.5301(9) 1.0451(12) 0.0156(17) Uani 0.4111(9) 1 d . . P C 2
C605 C 0.1971(10) 0.4475(10) 1.0405(15) 0.020(3) Uani 0.4111(9) 1 d . . P C 2
H60A H 0.247810 0.437772 1.047858 0.024 Uiso 0.4111(9) 1 calc R U P C 2
H60B H 0.173848 0.428418 0.968875 0.024 Uiso 0.4111(9) 1 calc R U P C 2
C603 C 0.1045(11) 0.5429(10) 1.0367(13) 0.025(4) Uani 0.4111(9) 1 d . . P C 2
H60C H 0.095113 0.594612 1.039738 0.030 Uiso 0.4111(9) 1 calc R U P C 2
H60D H 0.079632 0.524500 0.965673 0.030 Uiso 0.4111(9) 1 calc R U P C 2
C604 C 0.2234(9) 0.5593(11) 1.1581(15) 0.026(3) Uani 0.4111(9) 1 d . . P C 2
H60E H 0.215246 0.611166 1.163121 0.031 Uiso 0.4111(9) 1 calc R U P C 2
H60F H 0.274330 0.551244 1.164263 0.031 Uiso 0.4111(9) 1 calc R U P C 2
C607 C 0.2083(12) 0.4390(12) 1.2472(17) 0.025(4) Uani 0.4111(9) 1 d . . P C 2
H60G H 0.205768 0.407959 1.311156 0.030 Uiso 0.4111(9) 1 calc R U P C 2
H60H H 0.257628 0.439602 1.235861 0.030 Uiso 0.4111(9) 1 calc R U P C 2
C606 C 0.0774(14) 0.5051(15) 1.131(2) 0.026(3) Uani 0.4111(9) 1 d . . P C 2
H606 H 0.025940 0.513537 1.124419 0.031 Uiso 0.4111(9) 1 calc R U P C 2
C612 C 0.0915(12) 0.4226(11) 1.1303(16) 0.020(3) Uani 0.4111(9) 1 d . . P C 2
H61C H 0.070259 0.399815 1.188929 0.024 Uiso 0.4111(9) 1 calc R U P C 2
H61D H 0.068442 0.402719 1.059156 0.024 Uiso 0.4111(9) 1 calc R U P C 2
C610 C 0.1888(15) 0.5109(15) 1.274(2) 0.020(3) Uani 0.4111(9) 1 d . . P C 2
H610 H 0.210840 0.526907 1.348834 0.024 Uiso 0.4111(9) 1 calc R U P C 2
C3 C 0.2852(3) 0.4082(4) 0.5810(5) 0.0198(12) Uani 1 1 d . . . . .
H3 H 0.265079 0.363126 0.560406 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0910(3) 0.3980(4) 0.7616(5) 0.0198(12) Uani 1 1 d . . . . .
H22 H 0.045169 0.417262 0.752678 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3318(3) 0.4394(3) 0.5175(5) 0.0193(12) Uani 1 1 d . . . . .
H4 H 0.343542 0.414861 0.456053 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4409(4) 0.6264(4) 0.7403(5) 0.0212(13) Uani 1 1 d . . . . .
C17 C 0.2131(3) 0.4078(3) 0.7329(5) 0.0165(11) Uani 1 1 d . . . . .
C21 C 0.1433(3) 0.4374(3) 0.7207(5) 0.0168(12) Uani 1 1 d . . . . .
C2 C 0.2680(3) 0.4438(3) 0.6759(5) 0.0157(11) Uani 1 1 d . . . . .
C1 C 0.2990(3) 0.5111(3) 0.7075(5) 0.0173(12) Uani 1 1 d . . . . .
C26 C 0.1235(4) 0.5066(4) 0.6530(5) 0.0218(13) Uani 1 1 d . . . . .
H26 H 0.166795 0.536232 0.659728 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3448(3) 0.5425(3) 0.6417(5) 0.0168(12) Uani 1 1 d . . . . .
C20 C 0.1035(3) 0.3315(3) 0.8151(5) 0.0208(13) Uani 1 1 d . . . . .
C29 C 0.3032(3) 0.3109(3) 0.8123(6) 0.0214(13) Uani 1 1 d . . . . .
H29 H 0.334919 0.345932 0.784716 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3736(3) 0.6179(3) 0.6721(5) 0.0168(12) Uani 1 1 d . . . . .
C27 C 0.0670(4) 0.5527(4) 0.6931(5) 0.0234(14) Uani 1 1 d . . . . .
H27A H 0.081604 0.563931 0.770994 0.035 Uiso 1 1 calc R U . . .
H27B H 0.060785 0.596895 0.650602 0.035 Uiso 1 1 calc R U . . .
H27C H 0.022734 0.526457 0.683276 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3565(4) 0.7475(4) 0.6732(6) 0.0289(15) Uani 1 1 d . . . . .
H9 H 0.328681 0.788056 0.650394 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1735(3) 0.3045(3) 0.8294(5) 0.0207(13) Uani 1 1 d . . . . .
H19 H 0.183627 0.260342 0.866085 0.025 Uiso 1 1 calc R U . . .
C18 C 0.2279(3) 0.3417(3) 0.7905(5) 0.0191(12) Uani 1 1 d . . . . .
C41 C 0.2047(4) 0.7268(5) 0.5746(7) 0.042(2) Uani 1 1 d . . . . .
H41A H 0.162622 0.719206 0.519748 0.064 Uiso 1 1 calc R U . . .
H41B H 0.193468 0.719720 0.648180 0.064 Uiso 1 1 calc R U . . .
H41C H 0.221708 0.775490 0.568141 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3605(3) 0.5072(3) 0.5465(5) 0.0183(12) Uani 1 1 d . . . . .
H5 H 0.390219 0.529251 0.502824 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4880(4) 0.5615(4) 0.7760(6) 0.0253(14) Uani 1 1 d . . . . .
H13 H 0.457220 0.518600 0.773199 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0420(4) 0.2905(4) 0.8519(6) 0.0289(16) Uani 1 1 d . . . . .
H23 H 0.013652 0.326506 0.884754 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4229(4) 0.7567(4) 0.7436(6) 0.0266(15) Uani 1 1 d . . . . .
C15 C 0.5292(5) 0.5678(5) 0.8945(8) 0.0501(17) Uani 1 1 d . . . . .
H15A H 0.558002 0.525177 0.912192 0.075 Uiso 1 1 calc R U . . .
H15B H 0.559351 0.609924 0.899870 0.075 Uiso 1 1 calc R U . . .
H15C H 0.496329 0.572246 0.946146 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3320(4) 0.6798(4) 0.6374(6) 0.0221(13) Uani 1 1 d . . . . .
C14 C 0.5400(5) 0.5493(5) 0.6929(9) 0.0512(18) Uani 1 1 d . . . . .
H14A H 0.569676 0.508095 0.716238 0.077 Uiso 1 1 calc R U . . .
H14B H 0.513337 0.540664 0.619509 0.077 Uiso 1 1 calc R U . . .
H14C H 0.569243 0.591684 0.691325 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4631(4) 0.6961(4) 0.7736(6) 0.0241(14) Uani 1 1 d . . . . .
H11 H 0.507449 0.701733 0.818476 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0649(5) 0.2331(4) 0.9425(7) 0.0390(19) Uani 1 1 d . . . . .
H24A H 0.023364 0.209620 0.961250 0.058 Uiso 1 1 calc R U . . .
H24B H 0.094683 0.197622 0.915004 0.058 Uiso 1 1 calc R U . . .
H24C H 0.090948 0.256050 1.007994 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2756(5) 0.6798(4) 0.4332(6) 0.0361(18) Uani 1 1 d . . . . .
H40A H 0.231160 0.675332 0.382673 0.054 Uiso 1 1 calc R U . . .
H40B H 0.296435 0.726357 0.423046 0.054 Uiso 1 1 calc R U . . .
H40C H 0.307540 0.642105 0.418038 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2623(4) 0.6729(4) 0.5550(6) 0.0282(15) Uani 1 1 d . . . . .
H16 H 0.243601 0.623975 0.563533 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4498(4) 0.8324(4) 0.7795(9) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.409136 0.865846 0.766664 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0071(4) 0.2586(5) 0.7499(8) 0.041(2) Uani 1 1 d . . . . .
H25A H -0.045622 0.232905 0.774276 0.061 Uiso 1 1 calc R U . . .
H25B H -0.025918 0.297250 0.700372 0.061 Uiso 1 1 calc R U . . .
H25C H 0.019637 0.225828 0.711303 0.061 Uiso 1 1 calc R U . . .
C43 C 0.4831(5) 0.8359(5) 0.9055(8) 0.0501(17) Uani 1 1 d . . . . .
H43A H 0.499255 0.884483 0.924337 0.075 Uiso 1 1 calc R U . . .
H43B H 0.447807 0.822484 0.949924 0.075 Uiso 1 1 calc R U . . .
H43C H 0.522682 0.803005 0.920228 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3090(4) 0.2393(4) 0.7524(8) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.357315 0.222021 0.768659 0.063 Uiso 1 1 calc R U . . .
H30B H 0.277844 0.204202 0.777548 0.063 Uiso 1 1 calc R U . . .
H30C H 0.295618 0.246267 0.673135 0.063 Uiso 1 1 calc R U . . .
C44 C 0.5030(5) 0.8558(5) 0.7033(9) 0.0512(18) Uani 1 1 d . . . . .
H44A H 0.520754 0.903468 0.724282 0.077 Uiso 1 1 calc R U . . .
H44B H 0.541971 0.822007 0.711221 0.077 Uiso 1 1 calc R U . . .
H44C H 0.479253 0.856329 0.626755 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1019(6) 0.4877(6) 0.5296(6) 0.066(4) Uani 1 1 d . . . . .
H28A H 0.138354 0.458507 0.505760 0.099 Uiso 1 1 calc R U . . .
H28B H 0.057780 0.461206 0.518920 0.099 Uiso 1 1 calc R U . . .
H28C H 0.095831 0.531643 0.486246 0.099 Uiso 1 1 calc R U . . .
C31 C 0.3298(5) 0.2995(6) 0.9395(7) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.326399 0.344517 0.978322 0.074 Uiso 1 1 calc R U . . .
H31B H 0.300936 0.263436 0.967482 0.074 Uiso 1 1 calc R U . . .
H31C H 0.378610 0.283682 0.951183 0.074 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
C54 C612 1.39(2) . ?
C54 C52 1.406(14) . ?
C54 C607 1.50(2) . ?
C54 C56 1.595(16) . ?
C54 C58 1.595(15) . ?
C54 C605 1.702(19) . ?
C54 H54 0.9800 . ?
C611 C606 1.50(3) . ?
C611 C610 1.52(3) . ?
C611 C59 1.53(3) . ?
C611 C55 1.562(17) . ?
C611 H61A 0.9700 . ?
C611 H61B 0.9700 . ?
Pb1 C1 2.333(6) . ?
Pb1 O1 2.335(8) . ?
Pb1 N1 2.409(9) . ?
Pb1 C60 2.712(11) . ?
O1 C60 1.279(13) . ?
C56 C55 1.51(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C59 C51 1.30(2) . ?
C59 C58 1.71(2) . ?
C59 H59 0.9800 . ?
N1 C60 1.300(14) . ?
N1 C50 1.456(13) . ?
C55 C53 1.529(17) . ?
C55 H55 0.9800 . ?
C53 C50 1.539(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C60 H60 0.9300 . ?
C52 C50 1.538(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C50 C51 1.536(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
Pb2 O10 2.299(13) . ?
Pb2 C1 2.340(6) . ?
Pb2 N10 2.373(13) . ?
Pb2 C600 2.708(17) . ?
O10 C600 1.291(14) . ?
N10 C600 1.28(2) . ?
N10 C602 1.471(18) . ?
C600 H600 0.9300 . ?
C602 C603 1.52(2) . ?
C602 C604 1.54(2) . ?
C602 C605 1.54(2) . ?
C605 H60A 0.9700 . ?
C605 H60B 0.9700 . ?
C603 C606 1.50(2) . ?
C603 H60C 0.9700 . ?
C603 H60D 0.9700 . ?
C604 C610 1.87(3) . ?
C604 H60E 0.9700 . ?
C604 H60F 0.9700 . ?
C607 C610 1.43(4) . ?
C607 H60G 0.9700 . ?
C607 H60H 0.9700 . ?
C606 C612 1.54(3) . ?
C606 H606 0.9800 . ?
C612 H61C 0.9700 . ?
C612 H61D 0.9700 . ?
C610 H610 0.9800 . ?
C3 C4 1.391(8) . ?
C3 C2 1.409(8) . ?
C3 H3 0.9300 . ?
C22 C20 1.387(9) . ?
C22 C21 1.387(8) . ?
C22 H22 0.9300 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9300 . ?
C12 C11 1.389(9) . ?
C12 C7 1.409(9) . ?
C12 C13 1.512(9) . ?
C17 C18 1.409(9) . ?
C17 C21 1.419(8) . ?
C17 C2 1.500(8) . ?
C21 C26 1.526(9) . ?
C2 C1 1.397(8) . ?
C1 C6 1.400(8) . ?
C26 C27 1.512(9) . ?
C26 C28 1.522(10) . ?
C26 H26 0.9800 . ?
C6 C5 1.399(8) . ?
C6 C7 1.514(8) . ?
C20 C19 1.404(9) . ?
C20 C23 1.522(9) . ?
C29 C30 1.517(10) . ?
C29 C18 1.522(9) . ?
C29 C31 1.552(10) . ?
C29 H29 0.9800 . ?
C7 C8 1.410(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C9 C8 1.374(10) . ?
C9 C10 1.410(10) . ?
C9 H9 0.9300 . ?
C19 C18 1.388(8) . ?
C19 H19 0.9300 . ?
C41 C16 1.527(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C5 H5 0.9300 . ?
C13 C15 1.519(11) . ?
C13 C14 1.541(11) . ?
C13 H13 0.9800 . ?
C23 C24 1.533(11) . ?
C23 C25 1.533(11) . ?
C23 H23 0.9800 . ?
C10 C11 1.367(10) . ?
C10 C42 1.522(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C16 1.525(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C40 C16 1.544(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C16 H16 0.9800 . ?
C42 C44 1.540(12) . ?
C42 C43 1.552(13) . ?
C42 H42 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C612 C54 C607 115.6(14) . . ?
C52 C54 C56 114.5(8) . . ?
C52 C54 C58 112.5(8) . . ?
C56 C54 C58 104.4(8) . . ?
C612 C54 C605 106.3(11) . . ?
C607 C54 C605 101.6(11) . . ?
C52 C54 H54 108.4 . . ?
C56 C54 H54 108.4 . . ?
C58 C54 H54 108.4 . . ?
C606 C611 C610 111.8(17) . . ?
C59 C611 C55 104.4(11) . . ?
C59 C611 H61A 110.9 . . ?
C55 C611 H61A 110.9 . . ?
C59 C611 H61B 110.9 . . ?
C55 C611 H61B 110.9 . . ?
H61A C611 H61B 108.9 . . ?
C1 Pb1 O1 95.0(2) . . ?
C1 Pb1 N1 106.0(3) . . ?
O1 Pb1 N1 56.4(3) . . ?
C1 Pb1 C60 105.1(3) . . ?
O1 Pb1 C60 28.1(3) . . ?
N1 Pb1 C60 28.6(3) . . ?
C60 O1 Pb1 92.6(7) . . ?
C55 C56 C54 106.7(11) . . ?
C55 C56 H56A 110.4 . . ?
C54 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
C54 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
C51 C59 C611 127.1(17) . . ?
C51 C59 C58 111.5(17) . . ?
C611 C59 C58 98.0(13) . . ?
C51 C59 H59 106.2 . . ?
C611 C59 H59 106.2 . . ?
C58 C59 H59 106.2 . . ?
C60 N1 C50 125.1(9) . . ?
C60 N1 Pb1 88.7(7) . . ?
C50 N1 Pb1 141.1(7) . . ?
C56 C55 C53 110.2(11) . . ?
C56 C55 C611 108.0(11) . . ?
C53 C55 C611 111.4(10) . . ?
C56 C55 H55 109.1 . . ?
C53 C55 H55 109.1 . . ?
C611 C55 H55 109.1 . . ?
C55 C53 C50 110.2(10) . . ?
C55 C53 H53A 109.6 . . ?
C50 C53 H53A 109.6 . . ?
C55 C53 H53B 109.6 . . ?
C50 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C54 C58 C59 101.7(11) . . ?
C54 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C54 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.3 . . ?
O1 C60 N1 120.8(10) . . ?
O1 C60 Pb1 59.3(6) . . ?
N1 C60 Pb1 62.6(6) . . ?
O1 C60 H60 119.6 . . ?
N1 C60 H60 119.6 . . ?
Pb1 C60 H60 168.9 . . ?
C54 C52 C50 110.9(8) . . ?
C54 C52 H52A 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
N1 C50 C51 114.2(9) . . ?
N1 C50 C52 110.4(9) . . ?
C51 C50 C52 107.5(9) . . ?
N1 C50 C53 106.6(9) . . ?
C51 C50 C53 109.1(9) . . ?
C52 C50 C53 109.1(9) . . ?
C59 C51 C50 109.6(14) . . ?
C59 C51 H51A 109.8 . . ?
C50 C51 H51A 109.8 . . ?
C59 C51 H51B 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O10 Pb2 C1 92.9(3) . . ?
O10 Pb2 N10 56.5(4) . . ?
C1 Pb2 N10 105.3(3) . . ?
O10 Pb2 C600 28.4(4) . . ?
C1 Pb2 C600 101.8(4) . . ?
N10 Pb2 C600 28.2(5) . . ?
C600 O10 Pb2 93.7(10) . . ?
C600 N10 C602 126.9(14) . . ?
C600 N10 Pb2 90.6(9) . . ?
C602 N10 Pb2 139.7(12) . . ?
N10 C600 O10 118.8(16) . . ?
N10 C600 Pb2 61.2(9) . . ?
O10 C600 Pb2 57.9(9) . . ?
N10 C600 H600 120.6 . . ?
O10 C600 H600 120.6 . . ?
Pb2 C600 H600 174.9 . . ?
N10 C602 C603 112.0(15) . . ?
N10 C602 C604 110.4(13) . . ?
C603 C602 C604 109.4(13) . . ?
N10 C602 C605 108.1(13) . . ?
C603 C602 C605 108.1(14) . . ?
C604 C602 C605 108.7(15) . . ?
C602 C605 C54 109.6(12) . . ?
C602 C605 H60A 109.7 . . ?
C54 C605 H60A 109.7 . . ?
C602 C605 H60B 109.7 . . ?
C54 C605 H60B 109.7 . . ?
H60A C605 H60B 108.2 . . ?
C606 C603 C602 110.1(16) . . ?
C606 C603 H60C 109.6 . . ?
C602 C603 H60C 109.6 . . ?
C606 C603 H60D 109.6 . . ?
C602 C603 H60D 109.6 . . ?
H60C C603 H60D 108.2 . . ?
C602 C604 C610 108.7(14) . . ?
C602 C604 H60E 109.9 . . ?
C610 C604 H60E 109.9 . . ?
C602 C604 H60F 109.9 . . ?
C610 C604 H60F 109.9 . . ?
H60E C604 H60F 108.3 . . ?
C610 C607 C54 115.5(19) . . ?
C610 C607 H60G 108.4 . . ?
C54 C607 H60G 108.4 . . ?
C610 C607 H60H 108.4 . . ?
C54 C607 H60H 108.4 . . ?
H60G C607 H60H 107.5 . . ?
C611 C606 C603 104.5(16) . . ?
C611 C606 C612 113(2) . . ?
C603 C606 C612 112(2) . . ?
C611 C606 H606 109.1 . . ?
C603 C606 H606 109.1 . . ?
C612 C606 H606 109.1 . . ?
C54 C612 C606 112.8(17) . . ?
C54 C612 H61C 109.0 . . ?
C606 C612 H61C 109.0 . . ?
C54 C612 H61D 109.0 . . ?
C606 C612 H61D 109.0 . . ?
H61C C612 H61D 107.8 . . ?
C607 C610 C611 123(2) . . ?
C607 C610 C604 97.8(18) . . ?
C611 C610 C604 90.6(14) . . ?
C607 C610 H610 113.7 . . ?
C611 C610 H610 113.7 . . ?
C604 C610 H610 113.7 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C20 C22 C21 123.5(6) . . ?
C20 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C11 C12 C7 118.3(6) . . ?
C11 C12 C13 120.6(6) . . ?
C7 C12 C13 121.1(6) . . ?
C18 C17 C21 119.3(5) . . ?
C18 C17 C2 120.9(5) . . ?
C21 C17 C2 119.6(5) . . ?
C22 C21 C17 118.4(6) . . ?
C22 C21 C26 120.1(6) . . ?
C17 C21 C26 121.2(5) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 C17 124.1(5) . . ?
C3 C2 C17 116.5(5) . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 Pb1 127.9(4) . . ?
C6 C1 Pb1 110.8(4) . . ?
C2 C1 Pb2 132.1(4) . . ?
C6 C1 Pb2 105.9(4) . . ?
C27 C26 C28 110.7(6) . . ?
C27 C26 C21 114.8(5) . . ?
C28 C26 C21 109.8(6) . . ?
C27 C26 H26 107.0 . . ?
C28 C26 H26 107.0 . . ?
C21 C26 H26 107.0 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 C7 120.5(5) . . ?
C1 C6 C7 118.3(5) . . ?
C22 C20 C19 117.1(6) . . ?
C22 C20 C23 119.7(6) . . ?
C19 C20 C23 123.1(6) . . ?
C30 C29 C18 112.5(6) . . ?
C30 C29 C31 108.7(7) . . ?
C18 C29 C31 111.3(6) . . ?
C30 C29 H29 108.1 . . ?
C18 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
C12 C7 C8 119.6(6) . . ?
C12 C7 C6 119.9(5) . . ?
C8 C7 C6 120.4(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C9 C10 121.4(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C18 C19 C20 121.9(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 C29 119.4(6) . . ?
C17 C18 C29 120.8(5) . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C12 C13 C15 113.4(6) . . ?
C12 C13 C14 110.0(6) . . ?
C15 C13 C14 110.0(7) . . ?
C12 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C20 C23 C24 114.3(6) . . ?
C20 C23 C25 110.3(6) . . ?
C24 C23 C25 112.0(6) . . ?
C20 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
C25 C23 H23 106.6 . . ?
C11 C10 C9 117.7(6) . . ?
C11 C10 C42 121.7(7) . . ?
C9 C10 C42 120.5(7) . . ?
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 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 C16 119.5(6) . . ?
C7 C8 C16 120.6(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 C12 123.3(7) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C40 H40A 109.5 . . ?
C16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C16 C41 114.3(6) . . ?
C8 C16 C40 110.8(6) . . ?
C41 C16 C40 109.4(6) . . ?
C8 C16 H16 107.3 . . ?
C41 C16 H16 107.3 . . ?
C40 C16 H16 107.3 . . ?
C10 C42 C44 107.9(7) . . ?
C10 C42 C43 112.4(7) . . ?
C44 C42 C43 112.3(8) . . ?
C10 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -3.410
_refine_diff_density_rms         0.144



####################################################################### 
# 
# 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_MW113_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2063450'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H100 S2 Sn2'
_chemical_formula_sum            'C73 H100 S2 Sn2'
_chemical_formula_weight         1279.08
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   15.3777(3)
_cell_length_b                   24.2581(4)
_cell_length_c                   18.4918(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9830(10)
_cell_angle_gamma                90
_cell_volume                     6893.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      29.04

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.823
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            74581
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         29.193
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             33864
_reflns_number_gt                28061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.815
_reflns_Friedel_fraction_full    0.917

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.459(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         33864
_refine_ls_number_parameters     1514
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.984
_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 0.86634(4) 0.56106(2) 0.57599(3) 0.01765(11) Uani 0.924(2) 1 d D . P A 5
HN1A H 0.8464(2) 0.6029(4) 0.6389(7) 0.021 Uiso 0.924(2) 1 calc DR U P A 5
HN1B H 0.9040(4) 0.5067(6) 0.6124(4) 0.021 Uiso 0.924(2) 1 calc DR U P A 5
Sn2 Sn 0.57850(3) 0.51597(2) 0.43672(3) 0.01777(12) Uani 0.924(2) 1 d . . P A 5
S1 S 0.67476(7) 0.59260(5) 0.49613(7) 0.0229(3) Uani 0.924(2) 1 d . . P A 5
S2 S 0.71549(7) 0.47544(5) 0.50768(6) 0.0201(3) Uani 0.924(2) 1 d . . P A 5
Sn3 Sn 0.8918(5) 0.5452(3) 0.5927(4) 0.0213(14) Uani 0.076(2) 1 d . . P A 6
S3 S 0.7878(10) 0.4834(6) 0.5095(8) 0.023(4) Uani 0.076(2) 1 d . . P A 6
Sn4 Sn 0.5940(5) 0.5332(3) 0.4590(5) 0.0314(16) Uani 0.076(2) 1 d D . P A 6
HN4G H 0.5769(5) 0.5901(8) 0.4174(7) 0.038 Uiso 0.076(2) 1 calc DR U P A 6
HN4H H 0.6008(5) 0.4869(7) 0.3980(9) 0.038 Uiso 0.076(2) 1 calc DR U P A 6
S4 S 0.7486(10) 0.5969(6) 0.5526(10) 0.034(4) Uani 0.076(2) 1 d . . P A 6
C1 C 0.7442(3) 0.54087(17) 0.5187(2) 0.0207(9) Uani 1 1 d . . . . .
C9 C 0.5271(3) 0.38589(16) 0.5019(2) 0.0197(9) Uani 1 1 d . . . . .
C8 C 0.5179(3) 0.42116(15) 0.5619(2) 0.0167(8) Uani 1 1 d . . . . .
C7 C 0.4539(2) 0.46766(16) 0.55730(18) 0.0142(8) Uani 1 1 d . . . . .
C6 C 0.3754(2) 0.46517(17) 0.5937(2) 0.0175(8) Uani 1 1 d . . . . .
H6 H 0.361907 0.433294 0.620961 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3174(3) 0.50898(18) 0.5901(2) 0.0189(8) Uani 1 1 d . . . . .
H5 H 0.264478 0.507093 0.615033 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5944(3) 0.34715(17) 0.5042(2) 0.0227(9) Uani 1 1 d . . . . .
H10 H 0.601329 0.323756 0.463587 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6514(3) 0.34156(17) 0.5635(2) 0.0246(10) Uani 1 1 d . . . . .
C12 C 0.6390(3) 0.37530(17) 0.6227(2) 0.0230(9) Uani 1 1 d . . . . .
H12 H 0.676233 0.371155 0.664434 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5731(3) 0.41543(16) 0.6232(2) 0.0178(8) Uani 1 1 d . . . . .
C14 C 0.5656(3) 0.45198(17) 0.6899(2) 0.0210(9) Uani 1 1 d . . . . .
H14 H 0.511239 0.474241 0.682998 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6408(3) 0.4921(2) 0.6976(2) 0.0307(11) Uani 1 1 d . . . . .
H15A H 0.695716 0.471690 0.700663 0.046 Uiso 1 1 calc R U . . .
H15B H 0.634707 0.514124 0.741569 0.046 Uiso 1 1 calc R U . . .
H15C H 0.640480 0.516618 0.655387 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5558(3) 0.41740(19) 0.7580(2) 0.0263(10) Uani 1 1 d . . . . .
H16A H 0.505139 0.393137 0.751733 0.040 Uiso 1 1 calc R U . . .
H16B H 0.547665 0.441788 0.799512 0.040 Uiso 1 1 calc R U . . .
H16C H 0.608232 0.395068 0.766622 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7261(3) 0.30053(19) 0.5644(3) 0.0348(12) Uani 1 1 d . . . . .
H17 H 0.724655 0.281114 0.516652 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7166(4) 0.2571(2) 0.6234(4) 0.0589(17) Uani 1 1 d . . . . .
H19A H 0.664346 0.234964 0.612748 0.088 Uiso 1 1 calc R U . . .
H19B H 0.711333 0.275358 0.670285 0.088 Uiso 1 1 calc R U . . .
H19C H 0.767848 0.233099 0.624897 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8141(3) 0.3296(2) 0.5734(3) 0.0417(13) Uani 1 1 d . . . . .
H18A H 0.860986 0.302933 0.566862 0.063 Uiso 1 1 calc R U . . .
H18B H 0.819738 0.345740 0.621898 0.063 Uiso 1 1 calc R U . . .
H18C H 0.817877 0.358897 0.537054 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4617(3) 0.38854(18) 0.4376(2) 0.0229(9) Uani 1 1 d . . . . .
H20 H 0.443851 0.427940 0.431245 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4985(4) 0.3692(2) 0.3663(2) 0.0353(10) Uani 1 1 d . . . . .
H21A H 0.454663 0.374422 0.327141 0.053 Uiso 1 1 calc R U . . .
H21B H 0.513837 0.330115 0.369987 0.053 Uiso 1 1 calc R U . . .
H21C H 0.550501 0.390796 0.356055 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3797(3) 0.3554(2) 0.4543(3) 0.0313(11) Uani 1 1 d . . . . .
H22A H 0.337818 0.357922 0.413244 0.047 Uiso 1 1 calc R U . . .
H22B H 0.353575 0.370332 0.497680 0.047 Uiso 1 1 calc R U . . .
H22C H 0.395449 0.316669 0.462515 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4373(3) 0.60760(16) 0.4676(2) 0.0182(8) Uani 1 1 d . . . . .
C24 C 0.4261(3) 0.60352(17) 0.3918(2) 0.0181(8) Uani 1 1 d . . . . .
C25 C 0.4602(3) 0.64508(18) 0.3490(2) 0.0223(9) Uani 1 1 d . . . . .
H25 H 0.453442 0.642127 0.297892 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5034(3) 0.69033(17) 0.3779(2) 0.0225(9) Uani 1 1 d . . . . .
C27 C 0.5088(3) 0.69522(17) 0.4536(2) 0.0234(9) Uani 1 1 d . . . . .
H27 H 0.535545 0.727006 0.474542 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4760(3) 0.65484(16) 0.4991(2) 0.0196(9) Uani 1 1 d . . . . .
C29 C 0.3740(3) 0.55626(19) 0.3579(2) 0.0216(9) Uani 1 1 d . . . . .
H29 H 0.383940 0.522848 0.388709 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4740(2) 0.51514(18) 0.51711(18) 0.0148(7) Uani 1 1 d . . . . .
C30 C 0.3989(3) 0.5419(2) 0.2816(2) 0.0305(10) Uani 1 1 d . . . . .
H30A H 0.380176 0.571574 0.248558 0.046 Uiso 1 1 calc R U . . .
H30B H 0.370392 0.507406 0.266654 0.046 Uiso 1 1 calc R U . . .
H30C H 0.462128 0.537508 0.280133 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2767(3) 0.5703(2) 0.3584(2) 0.0342(12) Uani 1 1 d . . . . .
H31A H 0.265921 0.604575 0.331504 0.051 Uiso 1 1 calc R U . . .
H31B H 0.259118 0.574991 0.408455 0.051 Uiso 1 1 calc R U . . .
H31C H 0.243035 0.540319 0.335589 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4777(3) 0.66282(18) 0.5804(2) 0.0241(10) Uani 1 1 d . . . . .
H32 H 0.472397 0.625578 0.603059 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5600(3) 0.6896(2) 0.6125(3) 0.0311(11) Uani 1 1 d . . . . .
H33A H 0.610774 0.667728 0.599626 0.047 Uiso 1 1 calc R U . . .
H33B H 0.556666 0.691256 0.665262 0.047 Uiso 1 1 calc R U . . .
H33C H 0.565465 0.726996 0.593141 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3974(3) 0.6969(2) 0.6015(3) 0.0321(11) Uani 1 1 d . . . . .
H34A H 0.399742 0.733355 0.578842 0.048 Uiso 1 1 calc R U . . .
H34B H 0.397325 0.701036 0.654192 0.048 Uiso 1 1 calc R U . . .
H34C H 0.344212 0.677840 0.584729 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5437(3) 0.73171(18) 0.3268(2) 0.0278(10) Uani 1 1 d . . . . .
H35 H 0.500579 0.738181 0.286016 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5647(4) 0.78725(18) 0.3606(3) 0.0346(12) Uani 1 1 d . . . . .
H36A H 0.589544 0.811471 0.324214 0.052 Uiso 1 1 calc R U . . .
H36B H 0.606794 0.782396 0.401061 0.052 Uiso 1 1 calc R U . . .
H36C H 0.511327 0.803824 0.378207 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6246(3) 0.7065(2) 0.2947(3) 0.0320(11) Uani 1 1 d . . . . .
H37A H 0.609824 0.670545 0.273373 0.048 Uiso 1 1 calc R U . . .
H37B H 0.669755 0.701748 0.332832 0.048 Uiso 1 1 calc R U . . .
H37C H 0.646091 0.730958 0.257088 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9650(2) 0.59639(17) 0.5106(2) 0.0166(8) Uani 1 1 d . . . . .
C39 C 0.9897(3) 0.57178(16) 0.4454(2) 0.0172(9) Uani 1 1 d . . . . .
C3 C 0.4139(2) 0.55879(17) 0.51345(19) 0.0153(8) Uani 1 1 d . . . . .
C42 C 1.0716(3) 0.66860(18) 0.4937(2) 0.0241(10) Uani 1 1 d . . . . .
H42 H 1.100236 0.701245 0.510039 0.029 Uiso 1 1 calc R U . . .
C41 C 1.0939(3) 0.64463(19) 0.4285(2) 0.0275(10) Uani 1 1 d . . . . .
H41 H 1.136501 0.661569 0.399925 0.033 Uiso 1 1 calc R U . . .
C40 C 1.0547(3) 0.59679(19) 0.4054(2) 0.0240(9) Uani 1 1 d . . . . .
H40 H 1.071902 0.580291 0.361494 0.029 Uiso 1 1 calc R U . . .
C43 C 1.0075(3) 0.64479(17) 0.5351(2) 0.0186(9) Uani 1 1 d . . . . .
C44 C 0.9863(3) 0.66830(17) 0.6075(2) 0.0192(9) Uani 1 1 d . . . . .
C45 C 1.0284(3) 0.64761(18) 0.6696(2) 0.0205(9) Uani 1 1 d . . . . .
C46 C 1.0023(3) 0.66560(18) 0.7377(2) 0.0241(9) Uani 1 1 d . . . . .
H46 H 1.030705 0.651290 0.780159 0.029 Uiso 1 1 calc R U . . .
C47 C 0.9361(3) 0.70383(18) 0.7443(2) 0.0222(9) Uani 1 1 d . . . . .
C49 C 0.9202(3) 0.70832(17) 0.6127(2) 0.0202(9) Uani 1 1 d . . . . .
C48 C 0.8966(3) 0.72546(19) 0.6814(2) 0.0251(9) Uani 1 1 d . . . . .
H48 H 0.852405 0.752569 0.685414 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3367(3) 0.55594(17) 0.5497(2) 0.0179(8) Uani 1 1 d . . . . .
H4 H 0.296886 0.585872 0.547116 0.021 Uiso 1 1 calc R U . . .
C118 C 0.1794(4) 0.6717(2) 0.9283(3) 0.0448(14) Uani 1 1 d . . . . .
H11A H 0.173783 0.650853 0.882970 0.067 Uiso 1 1 calc R U . . .
H11B H 0.133372 0.699579 0.929514 0.067 Uiso 1 1 calc R U . . .
H11C H 0.174047 0.646473 0.969329 0.067 Uiso 1 1 calc R U . . .
C119 C 0.4258(3) 0.54687(18) 0.8087(2) 0.0266(11) Uani 1 1 d . . . . .
H119 H 0.476798 0.521850 0.817131 0.032 Uiso 1 1 calc R U . . .
C120 C 0.3447(4) 0.5108(2) 0.7960(3) 0.0416(13) Uani 1 1 d . . . . .
H12A H 0.293713 0.534460 0.787358 0.062 Uiso 1 1 calc R U . . .
H12B H 0.336049 0.487826 0.838668 0.062 Uiso 1 1 calc R U . . .
H12C H 0.352632 0.487205 0.753711 0.062 Uiso 1 1 calc R U . . .
C121 C 0.4428(3) 0.58183(19) 0.7419(2) 0.0266(10) Uani 1 1 d . . . . .
H12D H 0.449668 0.557667 0.699999 0.040 Uiso 1 1 calc R U . . .
H12E H 0.495989 0.603445 0.750334 0.040 Uiso 1 1 calc R U . . .
H12F H 0.393548 0.606780 0.732490 0.040 Uiso 1 1 calc R U . . .
C122 C 0.5680(3) 0.39369(17) 1.0308(2) 0.0201(9) Uani 1 1 d . . . . .
C123 C 0.5785(3) 0.39871(17) 1.1069(2) 0.0235(9) Uani 1 1 d . . . . .
C124 C 0.5468(3) 0.35690(18) 1.1504(2) 0.0267(10) Uani 1 1 d . . . . .
H124 H 0.554430 0.360025 1.201441 0.032 Uiso 1 1 calc R U . . .
C125 C 0.5042(3) 0.31066(18) 1.1218(3) 0.0298(11) Uani 1 1 d . . . . .
C126 C 0.4992(3) 0.30477(18) 1.0472(3) 0.0312(11) Uani 1 1 d . . . . .
H126 H 0.473489 0.272407 1.026921 0.037 Uiso 1 1 calc R U . . .
C127 C 0.5311(3) 0.34530(17) 1.0005(2) 0.0245(10) Uani 1 1 d . . . . .
C128 C 0.6248(3) 0.44844(18) 1.1406(2) 0.0224(9) Uani 1 1 d . . . . .
H128 H 0.611543 0.480900 1.108757 0.027 Uiso 1 1 calc R U . . .
C129 C 0.5955(3) 0.4628(2) 1.2163(2) 0.0369(12) Uani 1 1 d . . . . .
H12G H 0.619968 0.498497 1.231026 0.055 Uiso 1 1 calc R U . . .
H12H H 0.615871 0.434288 1.250481 0.055 Uiso 1 1 calc R U . . .
H12I H 0.531836 0.464662 1.216061 0.055 Uiso 1 1 calc R U . . .
C130 C 0.7233(3) 0.4390(2) 1.1406(3) 0.0384(13) Uani 1 1 d . . . . .
H13A H 0.741385 0.433372 1.090869 0.058 Uiso 1 1 calc R U . . .
H13B H 0.738139 0.406286 1.169642 0.058 Uiso 1 1 calc R U . . .
H13C H 0.753328 0.471216 1.161402 0.058 Uiso 1 1 calc R U . . .
C131 C 0.4610(4) 0.27060(19) 1.1735(2) 0.0336(11) Uani 1 1 d . . . . .
H131 H 0.501864 0.265565 1.216276 0.040 Uiso 1 1 calc R U . . .
C132 C 0.4417(4) 0.2140(2) 1.1427(3) 0.0460(14) Uani 1 1 d . . . . .
H13D H 0.397229 0.216982 1.103611 0.069 Uiso 1 1 calc R U . . .
H13E H 0.420293 0.190017 1.180898 0.069 Uiso 1 1 calc R U . . .
H13F H 0.494895 0.198236 1.123637 0.069 Uiso 1 1 calc R U . . .
C133 C 0.3780(4) 0.2967(2) 1.2011(3) 0.0416(13) Uani 1 1 d . . . . .
H13G H 0.335178 0.300488 1.160848 0.062 Uiso 1 1 calc R U . . .
H13H H 0.391434 0.333128 1.221377 0.062 Uiso 1 1 calc R U . . .
H13I H 0.354040 0.273155 1.238580 0.062 Uiso 1 1 calc R U . . .
C134 C 0.5294(3) 0.33657(18) 0.9188(2) 0.0271(10) Uani 1 1 d . . . . .
H134 H 0.535742 0.373650 0.895987 0.032 Uiso 1 1 calc R U . . .
C135 C 0.4448(3) 0.3116(2) 0.8883(3) 0.0355(12) Uani 1 1 d . . . . .
H13J H 0.446369 0.310049 0.835427 0.053 Uiso 1 1 calc R U . . .
H13K H 0.395583 0.334440 0.902408 0.053 Uiso 1 1 calc R U . . .
H13L H 0.437945 0.274248 0.907538 0.053 Uiso 1 1 calc R U . . .
C136 C 0.6073(4) 0.3023(2) 0.8979(3) 0.0358(12) Uani 1 1 d . . . . .
H13M H 0.609073 0.300164 0.845014 0.054 Uiso 1 1 calc R U . . .
H13N H 0.602213 0.265110 0.917909 0.054 Uiso 1 1 calc R U . . .
H13O H 0.660845 0.319598 0.917132 0.054 Uiso 1 1 calc R U . . .
C137 C 0.0288(3) 0.41391(19) 0.9870(2) 0.0206(9) Uani 1 1 d . . . . .
C138 C -0.0108(3) 0.36519(18) 0.9613(2) 0.0200(9) Uani 1 1 d . . . . .
C139 C -0.0745(3) 0.33963(19) 1.0007(2) 0.0257(10) Uani 1 1 d . . . . .
H139 H -0.100589 0.306477 0.983324 0.031 Uiso 1 1 calc R U . . .
C140 C -0.1001(3) 0.36222(19) 1.0654(3) 0.0280(10) Uani 1 1 d . . . . .
H140 H -0.143682 0.344552 1.092265 0.034 Uiso 1 1 calc R U . . .
C141 C -0.0620(3) 0.41102(18) 1.0910(2) 0.0233(9) Uani 1 1 d . . . . .
H141 H -0.079714 0.426403 1.135329 0.028 Uiso 1 1 calc R U . . .
C142 C 0.0018(3) 0.43727(18) 1.0520(2) 0.0210(9) Uani 1 1 d . . . . .
C143 C 0.0387(3) 0.49075(18) 1.0801(2) 0.0264(10) Uani 1 1 d . . . . .
C144 C 0.0978(3) 0.49117(19) 1.1402(2) 0.0270(10) Uani 1 1 d . . . . .
C145 C 0.1323(3) 0.5414(2) 1.1630(3) 0.0377(13) Uani 1 1 d . . . . .
H145 H 0.173259 0.541799 1.202627 0.045 Uiso 1 1 calc R U . . .
C146 C 0.1091(3) 0.5914(2) 1.1301(3) 0.0420(14) Uani 1 1 d . . . . .
C147 C 0.0486(4) 0.5895(2) 1.0740(3) 0.0429(13) Uani 1 1 d . . . . .
H147 H 0.030993 0.623311 1.051990 0.052 Uiso 1 1 calc R U . . .
C148 C 0.0119(3) 0.5413(2) 1.0478(3) 0.0327(11) Uani 1 1 d . . . . .
C149 C 0.1239(3) 0.4389(2) 1.1797(2) 0.0270(10) Uani 1 1 d . . . . .
H149 H 0.094580 0.407325 1.153976 0.032 Uiso 1 1 calc R U . . .
C150 C 0.0921(4) 0.4398(2) 1.2573(3) 0.0483(15) Uani 1 1 d . . . . .
H15D H 0.028782 0.444273 1.256364 0.072 Uiso 1 1 calc R U . . .
H15E H 0.119488 0.470598 1.283755 0.072 Uiso 1 1 calc R U . . .
H15F H 0.107871 0.405055 1.281494 0.072 Uiso 1 1 calc R U . . .
C151 C 0.2201(4) 0.4288(3) 1.1800(4) 0.0635(19) Uani 1 1 d . . . . .
H15G H 0.237994 0.421830 1.130460 0.095 Uiso 1 1 calc R U . . .
H15H H 0.234399 0.396633 1.210283 0.095 Uiso 1 1 calc R U . . .
H15I H 0.250869 0.461200 1.199444 0.095 Uiso 1 1 calc R U . . .
C152 C 0.1493(4) 0.6455(3) 1.1570(5) 0.081(3) Uani 1 1 d . . . . .
H152 H 0.130837 0.668129 1.113937 0.097 Uiso 1 1 calc R U . . .
C153 C 0.1012(5) 0.6739(3) 1.2067(4) 0.083(3) Uani 1 1 d . . . . .
H15J H 0.092500 0.650447 1.249063 0.125 Uiso 1 1 calc R U . . .
H15K H 0.044567 0.683893 1.184615 0.125 Uiso 1 1 calc R U . . .
H15L H 0.132477 0.707385 1.221813 0.125 Uiso 1 1 calc R U . . .
C154 C 0.2410(5) 0.6497(3) 1.1469(4) 0.072(2) Uani 1 1 d . . . . .
H15V H 0.254336 0.636521 1.098448 0.108 Uiso 1 1 calc R U . . .
H15M H 0.272264 0.627080 1.183310 0.108 Uiso 1 1 calc R U . . .
H15N H 0.259210 0.688201 1.152225 0.108 Uiso 1 1 calc R U . . .
C155 C -0.0617(4) 0.5428(2) 0.9903(3) 0.0408(13) Uani 1 1 d . . . . .
H155 H -0.069059 0.504923 0.969636 0.049 Uiso 1 1 calc R U . . .
C156 C -0.1450(4) 0.5587(3) 1.0261(3) 0.0588(17) Uani 1 1 d . . . . .
H15O H -0.192072 0.562111 0.989286 0.088 Uiso 1 1 calc R U . . .
H15P H -0.136876 0.594009 1.051160 0.088 Uiso 1 1 calc R U . . .
H15Q H -0.160104 0.530216 1.061150 0.088 Uiso 1 1 calc R U . . .
C157 C -0.0423(5) 0.5828(2) 0.9282(3) 0.0568(17) Uani 1 1 d . . . . .
H15R H 0.017941 0.577790 0.913886 0.085 Uiso 1 1 calc R U . . .
H15S H -0.050627 0.620799 0.944454 0.085 Uiso 1 1 calc R U . . .
H15T H -0.081927 0.575148 0.886750 0.085 Uiso 1 1 calc R U . . .
C158 C 0.0146(3) 0.34214(18) 0.8893(2) 0.0211(9) Uani 1 1 d . . . . .
C159 C -0.0276(3) 0.36157(19) 0.8254(2) 0.0232(9) Uani 1 1 d . . . . .
C160 C 0.0000(3) 0.34334(19) 0.7590(2) 0.0267(10) Uani 1 1 d . . . . .
H160 H -0.029205 0.356148 0.716052 0.032 Uiso 1 1 calc R U . . .
C161 C 0.0695(3) 0.3066(2) 0.7533(2) 0.0298(11) Uani 1 1 d . . . . .
C162 C 0.1084(3) 0.2865(2) 0.8169(2) 0.0300(11) Uani 1 1 d . . . . .
H162 H 0.154124 0.260307 0.814021 0.036 Uiso 1 1 calc R U . . .
C163 C 0.0823(3) 0.30362(19) 0.8851(2) 0.0251(10) Uani 1 1 d . . . . .
C164 C -0.1057(3) 0.4007(2) 0.8277(3) 0.0268(10) Uani 1 1 d . . . . .
H164 H -0.106949 0.416793 0.877415 0.032 Uiso 1 1 calc R U . . .
C165 C -0.1012(4) 0.4482(2) 0.7738(3) 0.0466(14) Uani 1 1 d . . . . .
H16D H -0.104243 0.433626 0.724360 0.070 Uiso 1 1 calc R U . . .
H16E H -0.046353 0.468239 0.781821 0.070 Uiso 1 1 calc R U . . .
H16F H -0.150145 0.473378 0.780614 0.070 Uiso 1 1 calc R U . . .
C166 C -0.1891(3) 0.3683(2) 0.8146(3) 0.0401(13) Uani 1 1 d . . . . .
H16G H -0.239092 0.393177 0.817245 0.060 Uiso 1 1 calc R U . . .
H16H H -0.193282 0.339512 0.851490 0.060 Uiso 1 1 calc R U . . .
H16I H -0.188825 0.351256 0.766538 0.060 Uiso 1 1 calc R U . . .
C167 C 0.1022(4) 0.2893(2) 0.6801(2) 0.0357(12) Uani 1 1 d . . . . .
H167 H 0.060174 0.303528 0.642128 0.043 Uiso 1 1 calc R U . . .
C168 C 0.1076(5) 0.2272(2) 0.6712(3) 0.0533(17) Uani 1 1 d . . . . .
H16J H 0.128507 0.218476 0.623041 0.080 Uiso 1 1 calc R U . . .
H16K H 0.049847 0.210980 0.676627 0.080 Uiso 1 1 calc R U . . .
H16L H 0.148061 0.211978 0.708179 0.080 Uiso 1 1 calc R U . . .
C169 C 0.1911(4) 0.3165(3) 0.6679(3) 0.0477(15) Uani 1 1 d . . . . .
H16M H 0.210709 0.306844 0.619609 0.071 Uiso 1 1 calc R U . . .
H16N H 0.233722 0.303321 0.704548 0.071 Uiso 1 1 calc R U . . .
H16O H 0.185456 0.356619 0.671662 0.071 Uiso 1 1 calc R U . . .
C170 C 0.1253(3) 0.27840(19) 0.9530(2) 0.0255(10) Uani 1 1 d . . . . .
H170 H 0.119529 0.305503 0.993281 0.031 Uiso 1 1 calc R U . . .
C171 C 0.2209(3) 0.2658(2) 0.9466(3) 0.0309(11) Uani 1 1 d . . . . .
H17A H 0.228093 0.235761 0.911893 0.046 Uiso 1 1 calc R U . . .
H17B H 0.245614 0.254788 0.993972 0.046 Uiso 1 1 calc R U . . .
H17C H 0.251113 0.298748 0.929763 0.046 Uiso 1 1 calc R U . . .
C172 C 0.0764(4) 0.2267(2) 0.9732(3) 0.0411(13) Uani 1 1 d . . . . .
H17D H 0.078140 0.200118 0.933449 0.062 Uiso 1 1 calc R U . . .
H17E H 0.015801 0.236137 0.982377 0.062 Uiso 1 1 calc R U . . .
H17F H 0.103711 0.210571 1.016950 0.062 Uiso 1 1 calc R U . . .
C117 C 0.2780(4) 0.7420(2) 0.8715(4) 0.0547(17) Uani 1 1 d . . . . .
H11D H 0.281805 0.722428 0.825391 0.082 Uiso 1 1 calc R U . . .
H11E H 0.330987 0.763661 0.880593 0.082 Uiso 1 1 calc R U . . .
H11F H 0.227418 0.766612 0.869510 0.082 Uiso 1 1 calc R U . . .
C116 C 0.2680(3) 0.6999(2) 0.9331(3) 0.0373(12) Uani 1 1 d . . . . .
H116 H 0.271768 0.720575 0.979889 0.045 Uiso 1 1 calc R U . . .
C115 C 0.6141(3) 0.6449(2) 1.0417(3) 0.0344(11) Uani 1 1 d . . . . .
H11G H 0.640090 0.629413 0.998576 0.052 Uiso 1 1 calc R U . . .
H11H H 0.655747 0.642265 1.082908 0.052 Uiso 1 1 calc R U . . .
H11I H 0.599151 0.683654 1.033019 0.052 Uiso 1 1 calc R U . . .
C114 C 0.4955(4) 0.6320(2) 1.1304(3) 0.0385(12) Uani 1 1 d . . . . .
H11J H 0.491927 0.672284 1.130638 0.058 Uiso 1 1 calc R U . . .
H11K H 0.534215 0.619634 1.170378 0.058 Uiso 1 1 calc R U . . .
H11L H 0.437397 0.616333 1.136028 0.058 Uiso 1 1 calc R U . . .
C113 C 0.5316(3) 0.61259(18) 1.0585(2) 0.0284(10) Uani 1 1 d . . . . .
H113 H 0.549374 0.573232 1.065364 0.034 Uiso 1 1 calc R U . . .
C112 C 0.4661(3) 0.61388(17) 0.9955(2) 0.0242(10) Uani 1 1 d . . . . .
C111 C 0.3997(3) 0.65333(18) 0.9924(2) 0.0266(10) Uani 1 1 d . . . . .
H111 H 0.394377 0.677911 1.032007 0.032 Uiso 1 1 calc R U . . .
C110 C 0.3419(3) 0.65792(18) 0.9343(2) 0.0273(10) Uani 1 1 d . . . . .
C109 C 0.3523(3) 0.62314(18) 0.8751(2) 0.0293(11) Uani 1 1 d . . . . .
H109 H 0.314090 0.626580 0.833883 0.035 Uiso 1 1 calc R U . . .
C108 C 0.4181(3) 0.58329(18) 0.8755(2) 0.0259(10) Uani 1 1 d . . . . .
C107 C 0.4736(3) 0.57780(16) 0.9361(2) 0.0215(9) Uani 1 1 d . . . . .
C106 C 0.5401(3) 0.53214(16) 0.9397(2) 0.0195(9) Uani 1 1 d . . . . .
C105 C 0.6180(3) 0.53657(17) 0.9036(2) 0.0208(9) Uani 1 1 d . . . . .
H105 H 0.629076 0.568521 0.875618 0.025 Uiso 1 1 calc R U . . .
C104 C 0.6793(3) 0.49493(17) 0.9081(2) 0.0205(9) Uani 1 1 d . . . . .
H104 H 0.732073 0.498559 0.883313 0.025 Uiso 1 1 calc R U . . .
C103 C 0.6646(3) 0.44850(17) 0.9479(2) 0.0189(9) Uani 1 1 d . . . . .
H103 H 0.707317 0.420201 0.950854 0.023 Uiso 1 1 calc R U . . .
C102 C 0.5867(3) 0.44262(16) 0.9845(2) 0.0163(8) Uani 1 1 d . . . . .
C101 C 0.5236(3) 0.48468(16) 0.9798(2) 0.0175(8) Uani 1 1 d . . . . .
C100 C 0.2683(4) 0.4658(2) 0.9813(2) 0.0389(13) Uani 1 1 d . . . . .
C70 C 1.1362(4) 0.4561(3) 0.4713(3) 0.0461(14) Uani 1 1 d . . . . .
H70A H 1.134440 0.420078 0.447200 0.069 Uiso 1 1 calc R U . . .
H70B H 1.184373 0.456743 0.507408 0.069 Uiso 1 1 calc R U . . .
H70C H 1.144843 0.485062 0.435346 0.069 Uiso 1 1 calc R U . . .
C69 C 1.0368(5) 0.4235(2) 0.5681(3) 0.0514(16) Uani 1 1 d . . . . .
H69A H 0.981273 0.430247 0.590976 0.077 Uiso 1 1 calc R U . . .
H69B H 1.084455 0.426452 0.604488 0.077 Uiso 1 1 calc R U . . .
H69C H 1.036561 0.386493 0.546918 0.077 Uiso 1 1 calc R U . . .
C68 C 1.0495(3) 0.4660(2) 0.5090(2) 0.0350(11) Uani 1 1 d . . . . .
H68 H 1.053584 0.502938 0.532907 0.042 Uiso 1 1 calc R U . . .
C67 C 0.9109(3) 0.5707(3) 0.2443(3) 0.0453(14) Uani 1 1 d . . . . .
H67A H 0.892424 0.538261 0.216139 0.068 Uiso 1 1 calc R U . . .
H67B H 0.974253 0.569858 0.252354 0.068 Uiso 1 1 calc R U . . .
H67C H 0.894320 0.604211 0.217717 0.068 Uiso 1 1 calc R U . . .
C66 C 0.7680(3) 0.5764(2) 0.3041(3) 0.0423(13) Uani 1 1 d . . . . .
H66A H 0.755726 0.611401 0.279240 0.063 Uiso 1 1 calc R U . . .
H66B H 0.739275 0.576068 0.350560 0.063 Uiso 1 1 calc R U . . .
H66C H 0.746140 0.545816 0.274063 0.063 Uiso 1 1 calc R U . . .
C65 C 0.8669(3) 0.5702(2) 0.3173(2) 0.0252(10) Uani 1 1 d . . . . .
H65 H 0.888533 0.602576 0.346137 0.030 Uiso 1 1 calc R U . . .
C64 C 0.8912(3) 0.5174(2) 0.3592(2) 0.0230(9) Uani 1 1 d . . . . .
C63 C 0.8563(3) 0.4671(2) 0.3358(3) 0.0329(9) Uani 1 1 d . . . . .
H63 H 0.815135 0.466862 0.296274 0.039 Uiso 1 1 calc R U . . .
C62 C 0.8795(3) 0.4178(2) 0.3683(3) 0.0387(13) Uani 1 1 d D . . . .
C61 C 0.9399(3) 0.41911(19) 0.4261(3) 0.0349(12) Uani 1 1 d . . . . .
H61 H 0.956859 0.385528 0.448981 0.042 Uiso 1 1 calc R U . . .
C60 C 0.9764(3) 0.46908(19) 0.4518(2) 0.0260(9) Uani 1 1 d . . . . .
C59 C 0.9504(3) 0.51822(18) 0.4184(2) 0.0197(8) Uani 1 1 d . . . . .
C58 C 0.8157(4) 0.6946(3) 0.8296(3) 0.0473(15) Uani 1 1 d . . . . .
H58A H 0.774178 0.708572 0.792570 0.071 Uiso 1 1 calc R U . . .
H58B H 0.795786 0.704458 0.877678 0.071 Uiso 1 1 calc R U . . .
H58C H 0.819663 0.654386 0.825627 0.071 Uiso 1 1 calc R U . . .
C57 C 0.9006(5) 0.7822(2) 0.8286(3) 0.0604(19) Uani 1 1 d . . . . .
H57A H 0.958763 0.797973 0.823651 0.091 Uiso 1 1 calc R U . . .
H57B H 0.879592 0.790667 0.876765 0.091 Uiso 1 1 calc R U . . .
H57C H 0.860716 0.798150 0.791681 0.091 Uiso 1 1 calc R U . . .
C56 C 0.9046(3) 0.7199(2) 0.8186(3) 0.0332(11) Uani 1 1 d . . . . .
H56 H 0.946300 0.704552 0.856060 0.040 Uiso 1 1 calc R U . . .
C55 C 1.0927(3) 0.5567(2) 0.7153(3) 0.0417(13) Uani 1 1 d . . . . .
H55A H 1.037524 0.538261 0.702861 0.063 Uiso 1 1 calc R U . . .
H55B H 1.092962 0.568597 0.765963 0.063 Uiso 1 1 calc R U . . .
H55C H 1.140995 0.531101 0.708383 0.063 Uiso 1 1 calc R U . . .
C54 C 1.1899(3) 0.6366(2) 0.6844(3) 0.0386(12) Uani 1 1 d . . . . .
H54A H 1.238355 0.610986 0.677851 0.058 Uiso 1 1 calc R U . . .
H54B H 1.190752 0.649419 0.734641 0.058 Uiso 1 1 calc R U . . .
H54C H 1.195896 0.668209 0.651941 0.058 Uiso 1 1 calc R U . . .
C53 C 1.1031(3) 0.60688(19) 0.6666(2) 0.0253(10) Uani 1 1 d . . . . .
H53 H 1.105233 0.593222 0.615625 0.030 Uiso 1 1 calc R U . . .
C52 C 0.7776(3) 0.7359(2) 0.5506(3) 0.0375(12) Uani 1 1 d . . . . .
H52A H 0.751864 0.744979 0.502824 0.056 Uiso 1 1 calc R U . . .
H52B H 0.762038 0.764328 0.585420 0.056 Uiso 1 1 calc R U . . .
H52C H 0.755357 0.700096 0.566285 0.056 Uiso 1 1 calc R U . . .
C51 C 0.9137(4) 0.7885(2) 0.5304(3) 0.0516(16) Uani 1 1 d . . . . .
H51A H 0.976687 0.784838 0.525604 0.077 Uiso 1 1 calc R U . . .
H51B H 0.901884 0.813833 0.570119 0.077 Uiso 1 1 calc R U . . .
H51C H 0.887473 0.802889 0.485205 0.077 Uiso 1 1 calc R U . . .
C50 C 0.8754(3) 0.73300(19) 0.5462(2) 0.0262(10) Uani 1 1 d . . . . .
H50 H 0.888323 0.708444 0.504472 0.031 Uiso 1 1 calc R U . . .
S100 S 0.28413(14) 0.52828(8) 0.99156(13) 0.0210(6) Uani 0.487(2) 1 d . . P B 1
Sn11 Sn 0.13083(8) 0.44577(5) 0.92263(7) 0.0191(2) Uani 0.487(2) 1 d D . P B 1
HN1C H 0.0955(4) 0.5020(7) 0.8843(4) 0.023 Uiso 0.487(2) 1 calc DR U P B 1
HN1D H 0.1475(2) 0.4017(5) 0.8586(7) 0.023 Uiso 0.487(2) 1 calc DR U P B 1
Sn10 Sn 0.42072(8) 0.48564(5) 1.06167(7) 0.0186(2) Uani 0.487(2) 1 d . . P B 1
S101 S 0.32246(14) 0.41059(9) 1.00011(13) 0.0239(6) Uani 0.487(2) 1 d . . P B 1
S102 S 0.21136(12) 0.51999(9) 0.98996(11) 0.0215(5) Uani 0.513(2) 1 d . . P B 2
Sn13 Sn 0.10743(8) 0.45968(5) 0.90543(6) 0.0226(2) Uani 0.513(2) 1 d . . P B 2
Sn12 Sn 0.40652(7) 0.47009(5) 1.04067(7) 0.0195(2) Uani 0.513(2) 1 d D . P B 2
HN1E H 0.40209(8) 0.5179(6) 1.1007(7) 0.023 Uiso 0.513(2) 1 calc DR U P B 2
HN1F H 0.42059(17) 0.4129(7) 1.0835(5) 0.023 Uiso 0.513(2) 1 calc DR U P B 2
S103 S 0.25044(14) 0.40858(9) 0.94210(13) 0.0262(6) Uani 0.513(2) 1 d . . P B 2
C71 C 0.7498(4) 0.3578(3) 0.3496(4) 0.0318(17) Uani 0.670(6) 1 d D . P C 3
H71A H 0.713866 0.387299 0.328079 0.048 Uiso 0.670(6) 1 calc R U P C 3
H71B H 0.744796 0.358266 0.402306 0.048 Uiso 0.670(6) 1 calc R U P C 3
H71C H 0.729827 0.322125 0.330551 0.048 Uiso 0.670(6) 1 calc R U P C 3
C72 C 0.8380(5) 0.3661(3) 0.3321(4) 0.0329(9) Uani 0.670(6) 1 d D . P C 3
H72 H 0.818978 0.388749 0.289229 0.039 Uiso 0.670(6) 1 calc R U P C 3
C73 C 0.8961(5) 0.3362(3) 0.2885(4) 0.0353(10) Uani 0.670(6) 1 d D . P C 3
H73A H 0.870856 0.300115 0.276378 0.053 Uiso 0.670(6) 1 calc R U P C 3
H73B H 0.951689 0.330995 0.315249 0.053 Uiso 0.670(6) 1 calc R U P C 3
H73C H 0.905888 0.356772 0.243950 0.053 Uiso 0.670(6) 1 calc R U P C 3
C74 C 0.7926(8) 0.3293(5) 0.3888(7) 0.0305(10) Uani 0.330(6) 1 d D . P C 4
H74A H 0.741526 0.352898 0.394437 0.046 Uiso 0.330(6) 1 calc R U P C 4
H74B H 0.811525 0.314543 0.436119 0.046 Uiso 0.330(6) 1 calc R U P C 4
H74C H 0.777414 0.298753 0.356037 0.046 Uiso 0.330(6) 1 calc R U P C 4
C75 C 0.8554(8) 0.3581(4) 0.3620(6) 0.0229(9) Uani 0.330(6) 1 d D . P C 4
H75 H 0.825821 0.363288 0.312890 0.028 Uiso 0.3299 1 d D U P C 4
C76 C 0.8992(11) 0.3122(6) 0.3403(12) 0.0589(17) Uani 0.330(6) 1 d D . P C 4
H76A H 0.925923 0.293780 0.382679 0.088 Uiso 0.330(6) 1 calc R U P C 4
H76B H 0.944597 0.323053 0.307228 0.088 Uiso 0.330(6) 1 calc R U P C 4
H76C H 0.858443 0.286907 0.315445 0.088 Uiso 0.330(6) 1 calc R U P C 4


_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 C38 2.152(4) . ?
Sn1 C1 2.180(4) . ?
Sn1 HN1A 1.582(17) . ?
Sn1 HN1B 1.582(17) . ?
Sn2 C2 2.226(4) . ?
Sn2 S1 2.5963(14) . ?
Sn2 S2 2.6333(12) . ?
S1 C1 1.690(4) . ?
S2 C1 1.658(4) . ?
Sn3 C38 2.288(7) . ?
Sn3 C1 2.611(9) . ?
Sn3 S4 2.62(2) . ?
Sn3 S3 2.645(16) . ?
S3 C1 1.558(15) . ?
Sn4 C2 2.211(7) . ?
Sn4 C1 2.531(9) . ?
Sn4 HN4G 1.60(2) . ?
Sn4 HN4H 1.60(2) . ?
S4 C1 1.497(15) . ?
C9 C10 1.397(6) . ?
C9 C8 1.413(5) . ?
C9 C20 1.532(6) . ?
C8 C13 1.401(5) . ?
C8 C7 1.497(5) . ?
C7 C6 1.404(5) . ?
C7 C2 1.411(5) . ?
C6 C5 1.388(6) . ?
C6 H6 0.9500 . ?
C5 C4 1.400(6) . ?
C5 H5 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 C17 1.519(6) . ?
C12 C13 1.405(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.526(5) . ?
C14 C15 1.514(6) . ?
C14 C16 1.525(6) . ?
C14 H14 1.0000 . ?
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 C19 1.527(8) . ?
C17 C18 1.530(7) . ?
C17 H17 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.525(6) . ?
C20 C22 1.536(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.408(5) . ?
C23 C28 1.408(6) . ?
C23 C3 1.508(5) . ?
C24 C25 1.396(6) . ?
C24 C29 1.522(6) . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(6) . ?
C26 C35 1.525(6) . ?
C27 C28 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C32 1.516(6) . ?
C29 C30 1.515(6) . ?
C29 C31 1.534(6) . ?
C29 H29 1.0000 . ?
C2 C3 1.406(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.524(7) . ?
C32 C34 1.546(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.515(6) . ?
C35 C37 1.525(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.409(5) . ?
C38 C43 1.410(6) . ?
C39 C40 1.402(6) . ?
C39 C59 1.511(6) . ?
C3 C4 1.384(5) . ?
C42 C41 1.391(6) . ?
C42 C43 1.395(6) . ?
C42 H42 0.9500 . ?
C41 C40 1.369(6) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?
C43 C44 1.501(6) . ?
C44 C45 1.392(6) . ?
C44 C49 1.411(6) . ?
C45 C46 1.405(6) . ?
C45 C53 1.518(6) . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(6) . ?
C47 C56 1.523(6) . ?
C49 C48 1.396(6) . ?
C49 C50 1.513(6) . ?
C48 H48 0.9500 . ?
C4 H4 0.9500 . ?
C118 C116 1.524(8) . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 C108 1.526(6) . ?
C119 C121 1.529(6) . ?
C119 C120 1.534(7) . ?
C119 H119 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C127 1.411(6) . ?
C122 C123 1.417(6) . ?
C122 C102 1.497(5) . ?
C123 C124 1.393(6) . ?
C123 C128 1.523(6) . ?
C124 C125 1.394(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.387(6) . ?
C125 C131 1.532(7) . ?
C126 C127 1.407(6) . ?
C126 H126 0.9500 . ?
C127 C134 1.525(6) . ?
C128 C129 1.526(6) . ?
C128 C130 1.531(6) . ?
C128 H128 1.0000 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.513(7) . ?
C131 C133 1.528(8) . ?
C131 H131 1.0000 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C136 1.519(7) . ?
C134 C135 1.526(7) . ?
C134 H134 1.0000 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 C142 1.404(6) . ?
C137 C138 1.405(6) . ?
C137 Sn11 2.146(4) . ?
C137 Sn13 2.258(4) . ?
C138 C139 1.387(6) . ?
C138 C158 1.509(6) . ?
C139 C140 1.385(6) . ?
C139 H139 0.9500 . ?
C140 C141 1.396(6) . ?
C140 H140 0.9500 . ?
C141 C142 1.391(6) . ?
C141 H141 0.9500 . ?
C142 C143 1.502(6) . ?
C143 C144 1.411(6) . ?
C143 C148 1.420(6) . ?
C144 C145 1.388(6) . ?
C144 C149 1.512(7) . ?
C145 C146 1.397(8) . ?
C145 H145 0.9500 . ?
C146 C147 1.369(8) . ?
C146 C152 1.527(7) . ?
C147 C148 1.380(7) . ?
C147 H147 0.9500 . ?
C148 C155 1.526(7) . ?
C149 C151 1.500(7) . ?
C149 C150 1.532(6) . ?
C149 H149 1.0000 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C152 C153 1.384(9) . ?
C152 C154 1.432(9) . ?
C152 H152 1.0000 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C153 H15L 0.9800 . ?
C154 H15V 0.9800 . ?
C154 H15M 0.9800 . ?
C154 H15N 0.9800 . ?
C155 C156 1.512(8) . ?
C155 C157 1.540(7) . ?
C155 H155 1.0000 . ?
C156 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C157 H15S 0.9800 . ?
C157 H15T 0.9800 . ?
C158 C163 1.403(6) . ?
C158 C159 1.410(6) . ?
C159 C160 1.386(6) . ?
C159 C164 1.532(6) . ?
C160 C161 1.398(6) . ?
C160 H160 0.9500 . ?
C161 C162 1.390(6) . ?
C161 C167 1.520(6) . ?
C162 C163 1.400(6) . ?
C162 H162 0.9500 . ?
C163 C170 1.525(6) . ?
C164 C166 1.516(7) . ?
C164 C165 1.528(7) . ?
C164 H164 1.0000 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C167 C168 1.518(8) . ?
C167 C169 1.542(8) . ?
C167 H167 1.0000 . ?
C168 H16J 0.9800 . ?
C168 H16K 0.9800 . ?
C168 H16L 0.9800 . ?
C169 H16M 0.9800 . ?
C169 H16N 0.9800 . ?
C169 H16O 0.9800 . ?
C170 C171 1.511(7) . ?
C170 C172 1.515(7) . ?
C170 H170 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C117 C116 1.541(8) . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C116 C110 1.526(6) . ?
C116 H116 1.0000 . ?
C115 C113 1.532(7) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C114 C113 1.531(7) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C113 C112 1.513(6) . ?
C113 H113 1.0000 . ?
C112 C111 1.399(6) . ?
C112 C107 1.413(6) . ?
C111 C110 1.376(6) . ?
C111 H111 0.9500 . ?
C110 C109 1.395(6) . ?
C109 C108 1.399(6) . ?
C109 H109 0.9500 . ?
C108 C107 1.391(6) . ?
C107 C106 1.507(6) . ?
C106 C105 1.396(6) . ?
C106 C101 1.397(6) . ?
C105 C104 1.382(6) . ?
C105 H105 0.9500 . ?
C104 C103 1.369(6) . ?
C104 H104 0.9500 . ?
C103 C102 1.404(6) . ?
C103 H103 0.9500 . ?
C102 C101 1.408(5) . ?
C101 Sn12 2.185(4) . ?
C101 Sn10 2.228(4) . ?
C100 S100 1.547(5) . ?
C100 S103 1.584(5) . ?
C100 S102 1.591(5) . ?
C100 S101 1.608(5) . ?
C100 Sn12 2.361(6) . ?
C100 Sn11 2.391(6) . ?
C70 C68 1.545(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 C68 1.519(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 C60 1.519(6) . ?
C68 H68 1.0000 . ?
C67 C65 1.531(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C66 C65 1.539(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 C64 1.536(6) . ?
C65 H65 1.0000 . ?
C64 C63 1.395(6) . ?
C64 C59 1.399(5) . ?
C63 C62 1.381(8) . ?
C63 H63 0.9500 . ?
C62 C61 1.393(7) . ?
C62 C75 1.498(9) . ?
C62 C72 1.547(7) . ?
C61 C60 1.411(7) . ?
C61 H61 0.9500 . ?
C60 C59 1.395(6) . ?
C58 C56 1.520(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 C56 1.524(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56 1.0000 . ?
C55 C53 1.526(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 C53 1.543(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53 1.0000 . ?
C52 C50 1.510(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 C50 1.501(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50 1.0000 . ?
S100 Sn10 2.641(2) . ?
Sn11 HN1C 1.622(19) . ?
Sn11 HN1D 1.622(19) . ?
Sn10 S101 2.603(3) . ?
S102 Sn13 2.639(2) . ?
Sn13 S103 2.594(3) . ?
Sn12 HN1E 1.609(19) . ?
Sn12 HN1F 1.609(19) . ?
C71 C72 1.420(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.424(8) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.304(11) . ?
C74 C76 1.941(19) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.369(11) . ?
C75 H75 1.0095 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 Sn1 C1 115.39(15) . . ?
C38 Sn1 HN1A 108.4 . . ?
C1 Sn1 HN1A 108.4 . . ?
C38 Sn1 HN1B 108.4 . . ?
C1 Sn1 HN1B 108.4 . . ?
HN1A Sn1 HN1B 107.5 . . ?
C2 Sn2 S1 97.93(11) . . ?
C2 Sn2 S2 104.31(10) . . ?
S1 Sn2 S2 67.78(4) . . ?
C1 S1 Sn2 85.35(15) . . ?
C1 S2 Sn2 84.76(16) . . ?
C38 Sn3 C1 96.5(3) . . ?
C38 Sn3 S4 88.9(5) . . ?
C1 Sn3 S4 33.3(4) . . ?
C38 Sn3 S3 102.9(4) . . ?
C1 Sn3 S3 34.5(3) . . ?
S4 Sn3 S3 67.8(5) . . ?
C1 S3 Sn3 71.6(6) . . ?
C2 Sn4 C1 124.5(4) . . ?
C2 Sn4 HN4G 106.2 . . ?
C1 Sn4 HN4G 106.2 . . ?
C2 Sn4 HN4H 106.2 . . ?
C1 Sn4 HN4H 106.2 . . ?
HN4G Sn4 HN4H 106.4 . . ?
C1 S4 Sn3 73.1(7) . . ?
S4 C1 S3 147.5(9) . . ?
S2 C1 S1 121.1(3) . . ?
S2 C1 Sn1 119.7(2) . . ?
S1 C1 Sn1 118.6(2) . . ?
S4 C1 Sn4 106.1(7) . . ?
S3 C1 Sn4 106.0(6) . . ?
S4 C1 Sn3 73.6(7) . . ?
S3 C1 Sn3 74.0(6) . . ?
Sn4 C1 Sn3 174.0(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C20 121.2(4) . . ?
C8 C9 C20 120.2(4) . . ?
C13 C8 C9 120.1(4) . . ?
C13 C8 C7 120.0(3) . . ?
C9 C8 C7 119.7(3) . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 C8 121.0(3) . . ?
C2 C7 C8 119.3(3) . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C11 C10 C9 122.5(4) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C17 120.3(4) . . ?
C10 C11 C17 122.0(4) . . ?
C11 C12 C13 122.3(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 118.7(4) . . ?
C8 C13 C14 122.4(4) . . ?
C12 C13 C14 118.9(4) . . ?
C15 C14 C16 112.0(4) . . ?
C15 C14 C13 111.7(4) . . ?
C16 C14 C13 111.1(3) . . ?
C15 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C13 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 111.6(4) . . ?
C11 C17 C18 111.3(4) . . ?
C19 C17 C18 110.3(5) . . ?
C11 C17 H17 107.8 . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C9 113.8(4) . . ?
C21 C20 C22 110.1(4) . . ?
C9 C20 C22 110.1(3) . . ?
C21 C20 H20 107.5 . . ?
C9 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 120.3(4) . . ?
C24 C23 C3 118.7(3) . . ?
C28 C23 C3 120.8(3) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C29 120.8(4) . . ?
C23 C24 C29 120.5(4) . . ?
C26 C25 C24 122.7(4) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 117.6(4) . . ?
C25 C26 C35 118.9(4) . . ?
C27 C26 C35 123.4(4) . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 118.5(4) . . ?
C27 C28 C32 120.9(4) . . ?
C23 C28 C32 120.5(4) . . ?
C30 C29 C24 114.3(4) . . ?
C30 C29 C31 109.6(3) . . ?
C24 C29 C31 109.2(4) . . ?
C30 C29 H29 107.8 . . ?
C24 C29 H29 107.8 . . ?
C31 C29 H29 107.8 . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 Sn4 112.7(3) . . ?
C7 C2 Sn4 128.3(3) . . ?
C3 C2 Sn2 116.7(3) . . ?
C7 C2 Sn2 122.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C33 115.2(4) . . ?
C28 C32 C34 109.4(4) . . ?
C33 C32 C34 109.5(4) . . ?
C28 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 110.7(4) . . ?
C36 C35 C26 114.6(4) . . ?
C37 C35 C26 109.4(4) . . ?
C36 C35 H35 107.3 . . ?
C37 C35 H35 107.3 . . ?
C26 C35 H35 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.5(4) . . ?
C39 C38 Sn1 121.9(3) . . ?
C43 C38 Sn1 118.6(3) . . ?
C39 C38 Sn3 119.4(3) . . ?
C43 C38 Sn3 118.1(3) . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 C59 118.8(4) . . ?
C38 C39 C59 122.1(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 C23 122.5(4) . . ?
C2 C3 C23 116.7(3) . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C43 C38 119.8(4) . . ?
C42 C43 C44 120.8(4) . . ?
C38 C43 C44 119.4(4) . . ?
C45 C44 C49 120.5(4) . . ?
C45 C44 C43 119.3(4) . . ?
C49 C44 C43 120.1(4) . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 C53 122.4(4) . . ?
C46 C45 C53 118.3(4) . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 118.6(4) . . ?
C46 C47 C56 120.5(4) . . ?
C48 C47 C56 120.8(4) . . ?
C48 C49 C44 118.5(4) . . ?
C48 C49 C50 119.7(4) . . ?
C44 C49 C50 121.7(4) . . ?
C47 C48 C49 121.7(4) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C116 C118 H11A 109.5 . . ?
C116 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C116 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C108 C119 C121 110.7(4) . . ?
C108 C119 C120 111.7(4) . . ?
C121 C119 C120 110.7(4) . . ?
C108 C119 H119 107.9 . . ?
C121 C119 H119 107.9 . . ?
C120 C119 H119 107.9 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C127 C122 C123 119.7(4) . . ?
C127 C122 C102 121.0(4) . . ?
C123 C122 C102 118.9(4) . . ?
C124 C123 C122 118.7(4) . . ?
C124 C123 C128 120.6(4) . . ?
C122 C123 C128 120.6(4) . . ?
C123 C124 C125 122.4(4) . . ?
C123 C124 H124 118.8 . . ?
C125 C124 H124 118.8 . . ?
C126 C125 C124 118.0(4) . . ?
C126 C125 C131 123.1(4) . . ?
C124 C125 C131 118.8(4) . . ?
C125 C126 C127 121.9(4) . . ?
C125 C126 H126 119.0 . . ?
C127 C126 H126 119.0 . . ?
C126 C127 C122 118.8(4) . . ?
C126 C127 C134 121.0(4) . . ?
C122 C127 C134 120.1(4) . . ?
C123 C128 C129 114.0(4) . . ?
C123 C128 C130 109.3(4) . . ?
C129 C128 C130 110.9(4) . . ?
C123 C128 H128 107.5 . . ?
C129 C128 H128 107.5 . . ?
C130 C128 H128 107.5 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C132 C131 C133 110.2(5) . . ?
C132 C131 C125 115.1(4) . . ?
C133 C131 C125 109.3(4) . . ?
C132 C131 H131 107.3 . . ?
C133 C131 H131 107.3 . . ?
C125 C131 H131 107.3 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C136 C134 C127 110.0(4) . . ?
C136 C134 C135 111.0(4) . . ?
C127 C134 C135 114.0(4) . . ?
C136 C134 H134 107.2 . . ?
C127 C134 H134 107.2 . . ?
C135 C134 H134 107.2 . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C142 C137 C138 119.4(4) . . ?
C142 C137 Sn11 125.0(3) . . ?
C138 C137 Sn11 115.6(3) . . ?
C142 C137 Sn13 123.7(3) . . ?
C138 C137 Sn13 115.0(3) . . ?
C139 C138 C137 120.2(4) . . ?
C139 C138 C158 120.5(4) . . ?
C137 C138 C158 119.2(4) . . ?
C140 C139 C138 120.3(4) . . ?
C140 C139 H139 119.9 . . ?
C138 C139 H139 119.9 . . ?
C139 C140 C141 119.9(4) . . ?
C139 C140 H140 120.0 . . ?
C141 C140 H140 120.0 . . ?
C142 C141 C140 120.5(4) . . ?
C142 C141 H141 119.7 . . ?
C140 C141 H141 119.7 . . ?
C141 C142 C137 119.6(4) . . ?
C141 C142 C143 118.8(4) . . ?
C137 C142 C143 121.7(4) . . ?
C144 C143 C148 119.7(4) . . ?
C144 C143 C142 120.3(4) . . ?
C148 C143 C142 120.0(4) . . ?
C145 C144 C143 118.3(4) . . ?
C145 C144 C149 119.8(4) . . ?
C143 C144 C149 121.8(4) . . ?
C144 C145 C146 122.7(5) . . ?
C144 C145 H145 118.7 . . ?
C146 C145 H145 118.7 . . ?
C147 C146 C145 117.3(5) . . ?
C147 C146 C152 122.1(6) . . ?
C145 C146 C152 120.6(6) . . ?
C146 C147 C148 123.5(5) . . ?
C146 C147 H147 118.2 . . ?
C148 C147 H147 118.2 . . ?
C147 C148 C143 118.4(4) . . ?
C147 C148 C155 120.6(4) . . ?
C143 C148 C155 120.8(4) . . ?
C151 C149 C144 112.6(4) . . ?
C151 C149 C150 110.2(5) . . ?
C144 C149 C150 110.7(4) . . ?
C151 C149 H149 107.7 . . ?
C144 C149 H149 107.7 . . ?
C150 C149 H149 107.7 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C149 C151 H15G 109.5 . . ?
C149 C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
C149 C151 H15I 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C153 C152 C154 127.0(6) . . ?
C153 C152 C146 115.1(6) . . ?
C154 C152 C146 114.1(5) . . ?
C153 C152 H152 96.4 . . ?
C154 C152 H152 96.4 . . ?
C146 C152 H152 96.4 . . ?
C152 C153 H15J 109.5 . . ?
C152 C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
C152 C153 H15L 109.5 . . ?
H15J C153 H15L 109.5 . . ?
H15K C153 H15L 109.5 . . ?
C152 C154 H15V 109.5 . . ?
C152 C154 H15M 109.5 . . ?
H15V C154 H15M 109.5 . . ?
C152 C154 H15N 109.5 . . ?
H15V C154 H15N 109.5 . . ?
H15M C154 H15N 109.5 . . ?
C156 C155 C148 108.7(4) . . ?
C156 C155 C157 110.8(5) . . ?
C148 C155 C157 112.1(5) . . ?
C156 C155 H155 108.4 . . ?
C148 C155 H155 108.4 . . ?
C157 C155 H155 108.4 . . ?
C155 C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
H15O C156 H15Q 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
C155 C157 H15R 109.5 . . ?
C155 C157 H15S 109.5 . . ?
H15R C157 H15S 109.5 . . ?
C155 C157 H15T 109.5 . . ?
H15R C157 H15T 109.5 . . ?
H15S C157 H15T 109.5 . . ?
C163 C158 C159 119.9(4) . . ?
C163 C158 C138 120.7(4) . . ?
C159 C158 C138 119.3(4) . . ?
C160 C159 C158 119.3(4) . . ?
C160 C159 C164 119.1(4) . . ?
C158 C159 C164 121.5(4) . . ?
C159 C160 C161 121.8(4) . . ?
C159 C160 H160 119.1 . . ?
C161 C160 H160 119.1 . . ?
C162 C161 C160 118.0(4) . . ?
C162 C161 C167 120.6(4) . . ?
C160 C161 C167 121.4(4) . . ?
C161 C162 C163 122.0(4) . . ?
C161 C162 H162 119.0 . . ?
C163 C162 H162 119.0 . . ?
C162 C163 C158 118.9(4) . . ?
C162 C163 C170 119.5(4) . . ?
C158 C163 C170 121.6(4) . . ?
C166 C164 C165 110.1(4) . . ?
C166 C164 C159 109.5(4) . . ?
C165 C164 C159 113.3(4) . . ?
C166 C164 H164 107.9 . . ?
C165 C164 H164 107.9 . . ?
C159 C164 H164 107.9 . . ?
C164 C165 H16D 109.5 . . ?
C164 C165 H16E 109.5 . . ?
H16D C165 H16E 109.5 . . ?
C164 C165 H16F 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
C164 C166 H16G 109.5 . . ?
C164 C166 H16H 109.5 . . ?
H16G C166 H16H 109.5 . . ?
C164 C166 H16I 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C168 C167 C161 113.1(4) . . ?
C168 C167 C169 110.9(5) . . ?
C161 C167 C169 109.6(4) . . ?
C168 C167 H167 107.7 . . ?
C161 C167 H167 107.7 . . ?
C169 C167 H167 107.7 . . ?
C167 C168 H16J 109.5 . . ?
C167 C168 H16K 109.5 . . ?
H16J C168 H16K 109.5 . . ?
C167 C168 H16L 109.5 . . ?
H16J C168 H16L 109.5 . . ?
H16K C168 H16L 109.5 . . ?
C167 C169 H16M 109.5 . . ?
C167 C169 H16N 109.5 . . ?
H16M C169 H16N 109.5 . . ?
C167 C169 H16O 109.5 . . ?
H16M C169 H16O 109.5 . . ?
H16N C169 H16O 109.5 . . ?
C171 C170 C172 110.2(4) . . ?
C171 C170 C163 114.3(4) . . ?
C172 C170 C163 109.3(4) . . ?
C171 C170 H170 107.6 . . ?
C172 C170 H170 107.6 . . ?
C163 C170 H170 107.6 . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C170 C172 H17D 109.5 . . ?
C170 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C170 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C116 C117 H11D 109.5 . . ?
C116 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C118 C116 C110 111.5(4) . . ?
C118 C116 C117 111.5(5) . . ?
C110 C116 C117 111.0(4) . . ?
C118 C116 H116 107.6 . . ?
C110 C116 H116 107.6 . . ?
C117 C116 H116 107.6 . . ?
C113 C115 H11G 109.5 . . ?
C113 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C113 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C112 C113 C114 114.2(4) . . ?
C112 C113 C115 111.5(4) . . ?
C114 C113 C115 110.2(4) . . ?
C112 C113 H113 106.8 . . ?
C114 C113 H113 106.8 . . ?
C115 C113 H113 106.8 . . ?
C111 C112 C107 118.1(4) . . ?
C111 C112 C113 120.7(4) . . ?
C107 C112 C113 121.1(4) . . ?
C110 C111 C112 122.6(4) . . ?
C110 C111 H111 118.7 . . ?
C112 C111 H111 118.7 . . ?
C111 C110 C109 118.4(4) . . ?
C111 C110 C116 121.8(4) . . ?
C109 C110 C116 119.9(4) . . ?
C110 C109 C108 121.1(4) . . ?
C110 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C107 C108 C109 119.6(4) . . ?
C107 C108 C119 122.3(4) . . ?
C109 C108 C119 118.2(4) . . ?
C108 C107 C112 120.2(4) . . ?
C108 C107 C106 120.2(4) . . ?
C112 C107 C106 119.6(4) . . ?
C105 C106 C101 119.5(4) . . ?
C105 C106 C107 121.0(4) . . ?
C101 C106 C107 119.6(4) . . ?
C104 C105 C106 120.6(4) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C103 C104 C105 120.7(4) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C103 C102 120.1(4) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C102 C101 119.6(4) . . ?
C103 C102 C122 122.7(4) . . ?
C101 C102 C122 117.7(4) . . ?
C106 C101 C102 119.5(4) . . ?
C106 C101 Sn12 125.1(3) . . ?
C102 C101 Sn12 115.4(3) . . ?
C106 C101 Sn10 119.9(3) . . ?
C102 C101 Sn10 118.0(3) . . ?
S103 C100 S102 133.1(4) . . ?
S100 C100 S101 135.3(4) . . ?
S103 C100 Sn12 113.0(3) . . ?
S102 C100 Sn12 113.9(3) . . ?
S100 C100 Sn11 112.8(3) . . ?
S101 C100 Sn11 111.9(3) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C60 C68 C69 115.1(5) . . ?
C60 C68 C70 108.8(4) . . ?
C69 C68 C70 110.7(4) . . ?
C60 C68 H68 107.3 . . ?
C69 C68 H68 107.3 . . ?
C70 C68 H68 107.3 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C65 C64 110.1(4) . . ?
C67 C65 C66 108.9(4) . . ?
C64 C65 C66 112.6(4) . . ?
C67 C65 H65 108.4 . . ?
C64 C65 H65 108.4 . . ?
C66 C65 H65 108.4 . . ?
C63 C64 C59 119.2(4) . . ?
C63 C64 C65 119.2(4) . . ?
C59 C64 C65 121.5(4) . . ?
C62 C63 C64 122.1(4) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C63 C62 C61 118.0(4) . . ?
C63 C62 C75 138.1(6) . . ?
C61 C62 C75 103.8(6) . . ?
C63 C62 C72 114.7(5) . . ?
C61 C62 C72 127.2(5) . . ?
C62 C61 C60 121.7(5) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C59 C60 C61 118.7(4) . . ?
C59 C60 C68 123.0(4) . . ?
C61 C60 C68 117.9(4) . . ?
C60 C59 C64 120.2(4) . . ?
C60 C59 C39 118.9(3) . . ?
C64 C59 C39 120.8(4) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C56 C47 109.4(4) . . ?
C58 C56 C57 110.1(5) . . ?
C47 C56 C57 112.3(4) . . ?
C58 C56 H56 108.3 . . ?
C47 C56 H56 108.3 . . ?
C57 C56 H56 108.3 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C53 C55 113.7(4) . . ?
C45 C53 C54 109.8(4) . . ?
C55 C53 C54 110.7(4) . . ?
C45 C53 H53 107.4 . . ?
C55 C53 H53 107.4 . . ?
C54 C53 H53 107.4 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51 C50 C52 111.6(4) . . ?
C51 C50 C49 110.0(4) . . ?
C52 C50 C49 113.6(4) . . ?
C51 C50 H50 107.1 . . ?
C52 C50 H50 107.1 . . ?
C49 C50 H50 107.1 . . ?
C100 S100 Sn10 78.2(2) . . ?
C137 Sn11 C100 118.22(15) . . ?
C137 Sn11 HN1C 107.8 . . ?
C100 Sn11 HN1C 107.8 . . ?
C137 Sn11 HN1D 107.8 . . ?
C100 Sn11 HN1D 107.8 . . ?
HN1C Sn11 HN1D 107.1 . . ?
C101 Sn10 S101 96.35(12) . . ?
C101 Sn10 S100 104.00(12) . . ?
S101 Sn10 S100 67.63(7) . . ?
C100 S101 Sn10 78.6(2) . . ?
C100 S102 Sn13 78.8(2) . . ?
C137 Sn13 S103 93.38(13) . . ?
C137 Sn13 S102 101.77(12) . . ?
S103 Sn13 S102 67.63(7) . . ?
C101 Sn12 C100 120.81(15) . . ?
C101 Sn12 HN1E 107.1 . . ?
C100 Sn12 HN1E 107.1 . . ?
C101 Sn12 HN1F 107.1 . . ?
C100 Sn12 HN1F 107.1 . . ?
HN1E Sn12 HN1F 106.8 . . ?
C100 S103 Sn13 80.4(2) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 C72 C73 132.9(6) . . ?
C71 C72 C62 113.6(5) . . ?
C73 C72 C62 113.6(6) . . ?
C71 C72 H72 90.2 . . ?
C73 C72 H72 90.2 . . ?
C62 C72 H72 90.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C76 44.8(6) . . ?
C75 C74 H74A 109.5 . . ?
C76 C74 H74A 150.0 . . ?
C75 C74 H74B 109.5 . . ?
C76 C74 H74B 96.0 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C76 C74 H74C 74.9 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C74 C75 C76 93.1(11) . . ?
C74 C75 C62 132.4(11) . . ?
C76 C75 C62 133.2(11) . . ?
C74 C75 H75 95.3 . . ?
C76 C75 H75 92.8 . . ?
C62 C75 H75 92.9 . . ?
C75 C76 C74 42.1(6) . . ?
C75 C76 H76A 109.5 . . ?
C74 C76 H76A 93.8 . . ?
C75 C76 H76B 109.5 . . ?
C74 C76 H76B 149.6 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
C74 C76 H76C 79.3 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_sw66_0m
_database_code_depnum_ccdc_archive 'CCDC 2063447'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_vrf_PLAT972_sw66_0m             
;
PROBLEM:Check Calcd Resid. Dens.  0.90A   From Pb1    
RESPONSE: Maybe due to unresoved disorder of Pb1. no further signs of twinning
were detected
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H64 N2 Pb'
_chemical_formula_weight         816.15

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6529(3)
_cell_length_b                   14.1442(4)
_cell_length_c                   15.6309(4)
_cell_angle_alpha                108.6230(10)
_cell_angle_beta                 94.426(2)
_cell_angle_gamma                112.0080(10)
_cell_volume                     2016.66(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.12

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    4.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49601
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         30.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11602
_reflns_number_gt                9991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    mercury
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+3.5926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11602
_refine_ls_number_parameters     450
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.39371(2) 1.01426(2) 0.31410(2) 0.02733(4) Uani 1 1 d . . . . .
N1 N 0.4235(2) 0.8810(2) 0.19430(18) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.4201(3) 0.7723(2) 0.1786(2) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.320890 0.720605 0.169102 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5009(3) 0.7742(2) 0.2648(2) 0.0287(5) Uani 1 1 d . . . . .
H3A H 0.497739 0.700987 0.253364 0.043 Uiso 1 1 calc R U . . .
H3B H 0.597689 0.827937 0.278891 0.043 Uiso 1 1 calc R U . . .
H3C H 0.459011 0.794910 0.317342 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4703(5) 0.7260(4) 0.0929(3) 0.0596(13) Uani 1 1 d . . . . .
H4A H 0.465061 0.653415 0.086966 0.089 Uiso 1 1 calc R U . . .
H4B H 0.411494 0.718995 0.037796 0.089 Uiso 1 1 calc R U . . .
H4C H 0.566700 0.775764 0.098840 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5227(10) 0.9450(8) 0.1663(6) 0.0176(13) Uani 0.577(8) 1 d . . P A 1
H5 H 0.578905 0.920252 0.128902 0.021 Uiso 0.577(8) 1 calc R U P A 1
N2 N 0.5353(7) 1.0465(6) 0.1958(5) 0.0223(12) Uani 0.577(8) 1 d . . P A 1
C91 C 0.6611(5) 1.1300(4) 0.1852(4) 0.0255(13) Uani 0.577(8) 1 d . . P A 1
H91 H 0.726194 1.095410 0.166683 0.031 Uiso 0.577(8) 1 calc R U P A 1
C92 C 0.6286(6) 1.1697(4) 0.1116(4) 0.0264(12) Uani 0.577(8) 1 d . . P A 1
H92A H 0.714466 1.224632 0.106892 0.040 Uiso 0.577(8) 1 calc R U P A 1
H92B H 0.586565 1.107347 0.051999 0.040 Uiso 0.577(8) 1 calc R U P A 1
H92C H 0.563549 1.202891 0.127814 0.040 Uiso 0.577(8) 1 calc R U P A 1
C90 C 0.7300(7) 1.2221(5) 0.2782(5) 0.0287(5) Uani 0.577(8) 1 d . . P A 1
H90A H 0.813793 1.278680 0.272988 0.043 Uiso 0.577(8) 1 calc R U P A 1
H90B H 0.665727 1.254440 0.299374 0.043 Uiso 0.577(8) 1 calc R U P A 1
H90C H 0.755443 1.193335 0.322765 0.043 Uiso 0.577(8) 1 calc R U P A 1
C100 C 0.7326(9) 1.2360(7) 0.3099(6) 0.0287(5) Uani 0.423(8) 1 d D . P A 2
H10A H 0.800527 1.304018 0.307145 0.043 Uiso 0.423(8) 1 calc R U P A 2
H10B H 0.690229 1.254171 0.362744 0.043 Uiso 0.423(8) 1 calc R U P A 2
H10C H 0.779363 1.190261 0.317271 0.043 Uiso 0.423(8) 1 calc R U P A 2
C500 C 0.5168(16) 0.9732(11) 0.1852(10) 0.0176(13) Uani 0.423(8) 1 d . . P A 2
H500 H 0.584134 0.966485 0.150193 0.021 Uiso 0.423(8) 1 calc R U P A 2
N200 N 0.5169(9) 1.0707(7) 0.2231(7) 0.0203(16) Uani 0.423(8) 1 d . . P A 2
C101 C 0.6199(6) 1.1731(5) 0.2205(5) 0.0227(17) Uani 0.423(8) 1 d D . P A 2
H101 H 0.570652 1.220139 0.217320 0.027 Uiso 0.423(8) 1 calc R U P A 2
C102 C 0.6848(10) 1.1566(7) 0.1370(6) 0.034(2) Uani 0.423(8) 1 d D . P A 2
H10D H 0.752104 1.228023 0.139934 0.051 Uiso 0.423(8) 1 calc R U P A 2
H10E H 0.732103 1.109004 0.136954 0.051 Uiso 0.423(8) 1 calc R U P A 2
H10F H 0.612043 1.121974 0.080201 0.051 Uiso 0.423(8) 1 calc R U P A 2
C10 C 0.1734(2) 0.99566(19) 0.26059(17) 0.0155(4) Uani 1 1 d . . . . .
C11 C 0.0598(2) 0.90334(19) 0.26008(16) 0.0145(4) Uani 1 1 d . . . . .
C12 C -0.0730(2) 0.9013(2) 0.25429(17) 0.0174(5) Uani 1 1 d . . . . .
H12 H -0.149231 0.837969 0.252973 0.021 Uiso 1 1 calc R U . . .
C13 C -0.0942(3) 0.9909(2) 0.25047(19) 0.0212(5) Uani 1 1 d . . . . .
H13 H -0.184413 0.989281 0.247203 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0170(3) 1.0830(2) 0.25143(18) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.002536 1.144409 0.248821 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1505(2) 1.08581(19) 0.25625(16) 0.0151(4) Uani 1 1 d . . . . .
C16 C 0.2669(2) 1.18660(19) 0.25496(17) 0.0160(5) Uani 1 1 d . . . . .
C17 C 0.3571(3) 1.27030(19) 0.33841(18) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.4587(3) 1.3652(2) 0.33452(19) 0.0213(5) Uani 1 1 d . . . . .
H18 H 0.519923 1.421346 0.390547 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4736(3) 1.3806(2) 0.25178(19) 0.0190(5) Uani 1 1 d . . . . .
C20 C 0.3846(3) 1.2964(2) 0.17040(18) 0.0189(5) Uani 1 1 d . . . . .
H20 H 0.394342 1.304850 0.113032 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2812(2) 1.19994(19) 0.17052(17) 0.0164(5) Uani 1 1 d . . . . .
C22 C 0.1843(3) 1.1114(2) 0.07946(19) 0.0238(5) Uani 1 1 d . . . . .
H22 H 0.095599 1.069368 0.094254 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1484(4) 1.1580(3) 0.0112(2) 0.0455(9) Uani 1 1 d . . . . .
H23A H 0.086160 1.097534 -0.045724 0.068 Uiso 1 1 calc R U . . .
H23B H 0.102211 1.204893 0.038459 0.068 Uiso 1 1 calc R U . . .
H23C H 0.233691 1.201756 -0.003388 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2455(4) 1.0299(3) 0.0359(3) 0.0461(9) Uani 1 1 d . . . . .
H24A H 0.267923 1.000741 0.081077 0.069 Uiso 1 1 calc R U . . .
H24B H 0.177519 0.969145 -0.018725 0.069 Uiso 1 1 calc R U . . .
H24C H 0.330142 1.067618 0.017328 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5828(3) 1.4883(2) 0.2531(2) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.578027 1.549251 0.305148 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5585(3) 1.5094(2) 0.1651(2) 0.0315(7) Uani 1 1 d . . . . .
H26A H 0.632072 1.579568 0.170607 0.047 Uiso 1 1 calc R U . . .
H26B H 0.559413 1.449730 0.112066 0.047 Uiso 1 1 calc R U . . .
H26C H 0.468160 1.512331 0.156046 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7290(3) 1.4943(3) 0.2740(3) 0.0394(8) Uani 1 1 d . . . . .
H27A H 0.742968 1.480508 0.330838 0.059 Uiso 1 1 calc R U . . .
H27B H 0.739671 1.438537 0.222359 0.059 Uiso 1 1 calc R U . . .
H27C H 0.798043 1.567538 0.282246 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3362(3) 1.2653(2) 0.43212(19) 0.0250(6) Uani 1 1 d . . . . .
H28 H 0.276193 1.187090 0.422127 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4720(3) 1.3023(3) 0.5008(2) 0.0337(7) Uani 1 1 d . . . . .
H29A H 0.451516 1.297105 0.559589 0.050 Uiso 1 1 calc R U . . .
H29B H 0.518221 1.254709 0.475261 0.050 Uiso 1 1 calc R U . . .
H29C H 0.533173 1.378628 0.511310 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2587(3) 1.3347(2) 0.4726(2) 0.0306(6) Uani 1 1 d . . . . .
H30A H 0.244905 1.331708 0.533169 0.046 Uiso 1 1 calc R U . . .
H30B H 0.313251 1.411152 0.479975 0.046 Uiso 1 1 calc R U . . .
H30C H 0.168207 1.305661 0.430771 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0788(2) 0.80610(19) 0.26788(18) 0.0157(5) Uani 1 1 d . . . . .
C32 C 0.0455(3) 0.7111(2) 0.18778(18) 0.0179(5) Uani 1 1 d . . . . .
C33 C -0.0050(3) 0.7057(2) 0.09168(18) 0.0207(5) Uani 1 1 d . . . . .
H33 H -0.014536 0.775615 0.100101 0.025 Uiso 1 1 calc R U . . .
C34 C 0.0990(3) 0.6998(3) 0.0308(2) 0.0363(7) Uani 1 1 d . . . . .
H34A H 0.062370 0.696507 -0.030103 0.054 Uiso 1 1 calc R U . . .
H34B H 0.187155 0.765409 0.059909 0.054 Uiso 1 1 calc R U . . .
H34C H 0.114465 0.633858 0.023348 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1479(3) 0.6110(3) 0.0431(2) 0.0386(8) Uani 1 1 d . . . . .
H35A H -0.213377 0.616086 0.083143 0.058 Uiso 1 1 calc R U . . .
H35B H -0.180756 0.615555 -0.015205 0.058 Uiso 1 1 calc R U . . .
H35C H -0.141324 0.540732 0.030011 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0555(3) 0.6195(2) 0.19775(19) 0.0218(5) Uani 1 1 d . . . . .
H36 H 0.033510 0.555907 0.143819 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0964(3) 0.6179(2) 0.2832(2) 0.0233(5) Uani 1 1 d . . . . .
C38 C 0.1322(3) 0.7128(2) 0.3610(2) 0.0228(5) Uani 1 1 d . . . . .
H38 H 0.163859 0.713812 0.419930 0.027 Uiso 1 1 calc R U . . .
C39 C 0.1231(3) 0.8072(2) 0.35539(18) 0.0188(5) Uani 1 1 d . . . . .
C40 C 0.1450(3) 0.9030(2) 0.44418(19) 0.0251(6) Uani 1 1 d . . . . .
H40 H 0.157517 0.968414 0.428024 0.030 Uiso 1 1 calc R U . . .
C41 C 0.2737(4) 0.9346(3) 0.5175(2) 0.0426(9) Uani 1 1 d . . . . .
H41A H 0.282429 0.996284 0.572756 0.064 Uiso 1 1 calc R U . . .
H41B H 0.263707 0.871390 0.534176 0.064 Uiso 1 1 calc R U . . .
H41C H 0.356849 0.956322 0.492418 0.064 Uiso 1 1 calc R U . . .
C42 C 0.0150(4) 0.8735(3) 0.4840(2) 0.0358(7) Uani 1 1 d . . . . .
H42A H 0.028676 0.934843 0.541085 0.054 Uiso 1 1 calc R U . . .
H42B H -0.065217 0.859423 0.438739 0.054 Uiso 1 1 calc R U . . .
H42C H -0.001506 0.807464 0.497731 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0947(3) 0.5112(2) 0.2883(2) 0.0243(7) Uani 0.919(6) 1 d . . P B 1
H43 H 0.009490 0.449000 0.243302 0.029 Uiso 0.919(6) 1 calc R U P B 1
C45 C 0.2201(4) 0.4944(3) 0.2573(3) 0.0360(9) Uani 0.919(6) 1 d . . P B 1
H45A H 0.223140 0.498653 0.196136 0.054 Uiso 0.919(6) 1 calc R U P B 1
H45B H 0.305519 0.551749 0.302013 0.054 Uiso 0.919(6) 1 calc R U P B 1
H45C H 0.212110 0.421900 0.254070 0.054 Uiso 0.919(6) 1 calc R U P B 1
C430 C 0.177(4) 0.551(3) 0.316(2) 0.0251(6) Uani 0.081(6) 1 d . . P B 2
H430 H 0.278229 0.595843 0.344536 0.030 Uiso 0.081(6) 1 calc R U P B 2
C450 C 0.145(5) 0.453(4) 0.233(3) 0.0386(8) Uani 0.081(6) 1 d . . P B 2
H45D H 0.196736 0.474876 0.188248 0.058 Uiso 0.081(6) 1 calc R U P B 2
H45E H 0.172304 0.401357 0.250081 0.058 Uiso 0.081(6) 1 calc R U P B 2
H45F H 0.045298 0.417854 0.205716 0.058 Uiso 0.081(6) 1 calc R U P B 2
C44 C 0.0874(4) 0.5049(3) 0.3833(2) 0.0345(7) Uani 1 1 d . . . . .
H44A H 0.006554 0.515832 0.401973 0.052 Uiso 1 1 calc R U . B 1
H44B H 0.078774 0.432486 0.380654 0.052 Uiso 1 1 calc R U . B 1
H44C H 0.172183 0.562335 0.428596 0.052 Uiso 1 1 calc R U . B 1


_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
Pb1 N200 2.147(9) . ?
Pb1 C10 2.318(2) . ?
Pb1 N1 2.334(2) . ?
Pb1 N2 2.521(7) . ?
N1 C5 1.317(11) . ?
N1 C500 1.370(16) . ?
N1 C2 1.463(4) . ?
C2 C4 1.524(5) . ?
C2 C3 1.528(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.310(8) . ?
C5 H5 0.9500 . ?
N2 C91 1.481(9) . ?
C91 C92 1.501(8) . ?
C91 C90 1.503(8) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C100 C101 1.528(10) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C500 N200 1.315(10) . ?
C500 H500 0.9500 . ?
N200 C101 1.468(11) . ?
C101 C102 1.516(10) . ?
C101 H101 1.0000 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C10 C15 1.405(3) . ?
C10 C11 1.406(3) . ?
C11 C12 1.400(3) . ?
C11 C31 1.503(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.506(3) . ?
C16 C21 1.403(4) . ?
C16 C17 1.412(3) . ?
C17 C18 1.396(4) . ?
C17 C28 1.518(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C25 1.525(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.525(3) . ?
C22 C23 1.515(4) . ?
C22 C24 1.533(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(4) . ?
C25 C27 1.531(4) . ?
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 C30 1.529(4) . ?
C28 C29 1.534(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 C39 1.405(4) . ?
C31 C32 1.414(3) . ?
C32 C36 1.394(3) . ?
C32 C33 1.524(4) . ?
C33 C34 1.524(4) . ?
C33 C35 1.527(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.382(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 C43 1.530(4) . ?
C37 C430 1.66(4) . ?
C38 C39 1.404(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.526(4) . ?
C40 C42 1.532(5) . ?
C40 C41 1.537(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(5) . ?
C43 C45 1.529(5) . ?
C43 H43 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C430 C450 1.46(6) . ?
C430 C44 1.60(4) . ?
C430 H430 1.0000 . ?
C450 H45D 0.9800 . ?
C450 H45E 0.9800 . ?
C450 H45F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N200 Pb1 C10 105.7(3) . . ?
N200 Pb1 N1 63.3(2) . . ?
C10 Pb1 N1 103.79(8) . . ?
C10 Pb1 N2 108.30(16) . . ?
N1 Pb1 N2 53.30(17) . . ?
C5 N1 C2 115.4(4) . . ?
C500 N1 C2 133.0(5) . . ?
C5 N1 Pb1 99.9(3) . . ?
C500 N1 Pb1 81.2(4) . . ?
C2 N1 Pb1 135.51(19) . . ?
N1 C2 C4 114.1(3) . . ?
N1 C2 C3 110.3(2) . . ?
C4 C2 C3 110.9(3) . . ?
N1 C2 H2 107.1 . . ?
C4 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 N1 112.5(6) . . ?
N2 C5 H5 123.8 . . ?
N1 C5 H5 123.8 . . ?
C5 N2 C91 116.8(6) . . ?
C5 N2 Pb1 91.5(5) . . ?
C91 N2 Pb1 141.0(5) . . ?
N2 C91 C92 112.2(5) . . ?
N2 C91 C90 107.8(5) . . ?
C92 C91 C90 112.4(5) . . ?
N2 C91 H91 108.1 . . ?
C92 C91 H91 108.1 . . ?
C90 C91 H91 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N200 C500 N1 122.7(10) . . ?
N200 C500 H500 118.7 . . ?
N1 C500 H500 118.7 . . ?
C500 N200 C101 124.7(9) . . ?
C500 N200 Pb1 90.0(8) . . ?
C101 N200 Pb1 139.8(6) . . ?
N200 C101 C102 114.1(6) . . ?
N200 C101 C100 110.4(7) . . ?
C102 C101 C100 110.4(6) . . ?
N200 C101 H101 107.2 . . ?
C102 C101 H101 107.2 . . ?
C100 C101 H101 107.2 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 Pb1 121.40(16) . . ?
C11 C10 Pb1 117.27(16) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 C31 118.6(2) . . ?
C10 C11 C31 120.9(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 C16 118.3(2) . . ?
C10 C15 C16 121.3(2) . . ?
C21 C16 C17 119.8(2) . . ?
C21 C16 C15 119.6(2) . . ?
C17 C16 C15 120.5(2) . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 C28 119.3(2) . . ?
C16 C17 C28 121.7(2) . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 C25 119.7(2) . . ?
C20 C19 C25 122.5(2) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 C22 119.8(2) . . ?
C16 C21 C22 120.9(2) . . ?
C23 C22 C21 113.2(2) . . ?
C23 C22 C24 110.8(3) . . ?
C21 C22 C24 110.6(2) . . ?
C23 C22 H22 107.3 . . ?
C21 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C19 113.7(2) . . ?
C26 C25 C27 110.6(3) . . ?
C19 C25 C27 110.8(2) . . ?
C26 C25 H25 107.1 . . ?
C19 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
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 . . ?
C17 C28 C30 109.1(2) . . ?
C17 C28 C29 113.5(3) . . ?
C30 C28 C29 110.4(2) . . ?
C17 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 . . ?
C39 C31 C32 119.7(2) . . ?
C39 C31 C11 120.0(2) . . ?
C32 C31 C11 120.2(2) . . ?
C36 C32 C31 118.9(2) . . ?
C36 C32 C33 119.6(2) . . ?
C31 C32 C33 121.5(2) . . ?
C34 C33 C32 112.3(2) . . ?
C34 C33 C35 110.6(3) . . ?
C32 C33 C35 112.2(2) . . ?
C34 C33 H33 107.1 . . ?
C32 C33 H33 107.1 . . ?
C35 C33 H33 107.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C32 122.5(2) . . ?
C37 C36 H36 118.8 . . ?
C32 C36 H36 118.8 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 C43 118.9(3) . . ?
C38 C37 C43 123.1(3) . . ?
C36 C37 C430 132.4(12) . . ?
C38 C37 C430 104.2(12) . . ?
C37 C38 C39 122.1(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C31 118.8(2) . . ?
C38 C39 C40 119.5(2) . . ?
C31 C39 C40 121.3(2) . . ?
C39 C40 C42 109.2(2) . . ?
C39 C40 C41 113.1(3) . . ?
C42 C40 C41 110.0(3) . . ?
C39 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
C41 C40 H40 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 110.6(3) . . ?
C44 C43 C37 113.5(3) . . ?
C45 C43 C37 110.4(3) . . ?
C44 C43 H43 107.3 . . ?
C45 C43 H43 107.3 . . ?
C37 C43 H43 107.3 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C450 C430 C44 105(3) . . ?
C450 C430 C37 105(3) . . ?
C44 C430 C37 103(2) . . ?
C450 C430 H430 114.4 . . ?
C44 C430 H430 114.4 . . ?
C37 C430 H430 114.4 . . ?
C430 C450 H45D 109.5 . . ?
C430 C450 H45E 109.5 . . ?
H45D C450 H45E 109.5 . . ?
C430 C450 H45F 109.5 . . ?
H45D C450 H45F 109.5 . . ?
H45E C450 H45F 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
C5 N1 C2 C4 -31.4(6) . . . . ?
C500 N1 C2 C4 -40.0(9) . . . . ?
Pb1 N1 C2 C4 -170.5(2) . . . . ?
C5 N1 C2 C3 94.2(6) . . . . ?
C500 N1 C2 C3 85.6(9) . . . . ?
Pb1 N1 C2 C3 -44.9(4) . . . . ?
C2 N1 C5 N2 -169.3(6) . . . . ?
Pb1 N1 C5 N2 -17.0(8) . . . . ?
N1 C5 N2 C91 167.7(6) . . . . ?
N1 C5 N2 Pb1 15.5(7) . . . . ?
C5 N2 C91 C92 108.7(7) . . . . ?
Pb1 N2 C91 C92 -119.2(6) . . . . ?
C5 N2 C91 C90 -127.0(7) . . . . ?
Pb1 N2 C91 C90 5.1(8) . . . . ?
C2 N1 C500 N200 -163.7(9) . . . . ?
Pb1 N1 C500 N200 -16.3(12) . . . . ?
N1 C500 N200 C101 175.9(9) . . . . ?
N1 C500 N200 Pb1 17.6(13) . . . . ?
C500 N200 C101 C102 27.6(14) . . . . ?
Pb1 N200 C101 C102 172.7(8) . . . . ?
C500 N200 C101 C100 -97.3(13) . . . . ?
Pb1 N200 C101 C100 47.7(11) . . . . ?
C15 C10 C11 C12 0.7(4) . . . . ?
Pb1 C10 C11 C12 161.94(18) . . . . ?
C15 C10 C11 C31 -177.9(2) . . . . ?
Pb1 C10 C11 C31 -16.7(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C31 C11 C12 C13 177.6(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C13 C14 C15 C16 178.7(2) . . . . ?
C11 C10 C15 C14 -0.1(4) . . . . ?
Pb1 C10 C15 C14 -160.46(19) . . . . ?
C11 C10 C15 C16 -179.0(2) . . . . ?
Pb1 C10 C15 C16 20.6(3) . . . . ?
C14 C15 C16 C21 -79.2(3) . . . . ?
C10 C15 C16 C21 99.7(3) . . . . ?
C14 C15 C16 C17 97.5(3) . . . . ?
C10 C15 C16 C17 -83.6(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 C18 -176.4(2) . . . . ?
C21 C16 C17 C28 173.4(2) . . . . ?
C15 C16 C17 C28 -3.3(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C28 C17 C18 C19 -172.8(2) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 C25 177.4(2) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C25 C19 C20 C21 -177.4(2) . . . . ?
C19 C20 C21 C16 -0.5(4) . . . . ?
C19 C20 C21 C22 178.6(2) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C15 C16 C21 C20 176.4(2) . . . . ?
C17 C16 C21 C22 -179.4(2) . . . . ?
C15 C16 C21 C22 -2.6(3) . . . . ?
C20 C21 C22 C23 -35.5(4) . . . . ?
C16 C21 C22 C23 143.6(3) . . . . ?
C20 C21 C22 C24 89.5(3) . . . . ?
C16 C21 C22 C24 -91.4(3) . . . . ?
C18 C19 C25 C26 -161.5(2) . . . . ?
C20 C19 C25 C26 17.0(4) . . . . ?
C18 C19 C25 C27 73.2(3) . . . . ?
C20 C19 C25 C27 -108.3(3) . . . . ?
C18 C17 C28 C30 75.7(3) . . . . ?
C16 C17 C28 C30 -97.4(3) . . . . ?
C18 C17 C28 C29 -47.9(3) . . . . ?
C16 C17 C28 C29 139.0(3) . . . . ?
C12 C11 C31 C39 -95.4(3) . . . . ?
C10 C11 C31 C39 83.2(3) . . . . ?
C12 C11 C31 C32 81.4(3) . . . . ?
C10 C11 C31 C32 -100.0(3) . . . . ?
C39 C31 C32 C36 0.9(4) . . . . ?
C11 C31 C32 C36 -175.9(2) . . . . ?
C39 C31 C32 C33 179.1(2) . . . . ?
C11 C31 C32 C33 2.3(4) . . . . ?
C36 C32 C33 C34 -68.6(3) . . . . ?
C31 C32 C33 C34 113.2(3) . . . . ?
C36 C32 C33 C35 56.7(3) . . . . ?
C31 C32 C33 C35 -121.5(3) . . . . ?
C31 C32 C36 C37 0.3(4) . . . . ?
C33 C32 C36 C37 -178.0(2) . . . . ?
C32 C36 C37 C38 -1.9(4) . . . . ?
C32 C36 C37 C43 175.7(3) . . . . ?
C32 C36 C37 C430 -151(2) . . . . ?
C36 C37 C38 C39 2.4(4) . . . . ?
C43 C37 C38 C39 -175.2(3) . . . . ?
C430 C37 C38 C39 159.5(15) . . . . ?
C37 C38 C39 C31 -1.2(4) . . . . ?
C37 C38 C39 C40 171.8(3) . . . . ?
C32 C31 C39 C38 -0.5(4) . . . . ?
C11 C31 C39 C38 176.4(2) . . . . ?
C32 C31 C39 C40 -173.3(2) . . . . ?
C11 C31 C39 C40 3.5(4) . . . . ?
C38 C39 C40 C42 -75.9(3) . . . . ?
C31 C39 C40 C42 96.9(3) . . . . ?
C38 C39 C40 C41 46.8(4) . . . . ?
C31 C39 C40 C41 -140.3(3) . . . . ?
C36 C37 C43 C44 -158.0(3) . . . . ?
C38 C37 C43 C44 19.5(4) . . . . ?
C36 C37 C43 C45 77.1(4) . . . . ?
C38 C37 C43 C45 -105.4(3) . . . . ?
C36 C37 C430 C450 -25(4) . . . . ?
C38 C37 C430 C450 -177(3) . . . . ?
C36 C37 C430 C44 -134.3(12) . . . . ?
C38 C37 C430 C44 73.3(18) . . . . ?

_refine_diff_density_max         2.065
_refine_diff_density_min         -3.753
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2063448'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H114 O2 Sn2'
_chemical_formula_weight         1333.08

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.3552(4)
_cell_length_b                   16.2894(3)
_cell_length_c                   19.6949(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3620(10)
_cell_angle_gamma                90
_cell_volume                     7127.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            58989
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.809
_diffrn_reflns_theta_max         28.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8614
_reflns_number_gt                6437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+21.2881P] 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         8614
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.45740(2) 0.29438(4) 0.17061(3) 0.03115(14) Uani 0.5 1 d . . P A -1
Sn2 Sn 0.48608(3) 0.28034(3) 0.19122(2) 0.03026(13) Uani 0.5 1 d D . P A 2
O1 O 0.47980(11) 0.41660(15) 0.19530(13) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.60992(10) 0.37625(15) 0.14257(12) 0.0142(5) Uani 1 1 d . . . . .
C2 C 0.39900(11) 0.16502(16) 0.04337(13) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.57896(10) 0.32232(14) 0.08730(12) 0.0139(5) Uani 1 1 d . . . . .
C4 C 0.57901(11) 0.26268(16) -0.02538(13) 0.0187(5) Uani 1 1 d . . . . .
H1 H 0.594511 0.260873 -0.067272 0.022 Uiso 1 1 calc R U . . .
C5 C 0.60144(11) 0.46218(15) 0.14124(12) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.66743(11) 0.47418(15) 0.24804(12) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.66624(12) 0.24944(16) 0.19184(14) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.630101 0.218947 0.173948 0.025 Uiso 1 1 calc R U . . .
C11 C 0.60305(11) 0.31617(15) 0.02514(13) 0.0165(5) Uani 1 1 d . . . . .
H4 H 0.635873 0.348590 0.017451 0.020 Uiso 1 1 calc R U . . .
C12 C 0.43880(12) 0.02263(17) 0.11210(14) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.451890 -0.024438 0.136019 0.028 Uiso 1 1 calc R U . . .
C13 C 0.64930(10) 0.34006(14) 0.19532(12) 0.0151(5) Uani 1 1 d . . . . .
C14 C 0.52875(11) 0.27403(15) 0.09902(12) 0.0165(5) Uani 1 1 d . . . . .
C16 C 0.67623(10) 0.38963(15) 0.24744(12) 0.0165(5) Uani 1 1 d . . . . .
H6 H 0.700908 0.365522 0.283061 0.020 Uiso 1 1 calc R U . . .
C17 C 0.50692(10) 0.21664(15) 0.04887(13) 0.0160(5) Uani 1 1 d . . . . .
C18 C 0.63060(11) 0.50880(15) 0.19410(13) 0.0179(5) Uani 1 1 d . . . . .
H7 H 0.625230 0.565424 0.193303 0.022 Uiso 1 1 calc R U . . .
C20 C 0.54775(11) 0.06510(16) 0.11993(13) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.570483 0.111745 0.104640 0.024 Uiso 1 1 calc R U . . .
C23 C 0.48116(11) 0.08220(16) 0.09906(13) 0.0195(5) Uani 1 1 d . . . . .
C26 C 0.35903(12) 0.10330(17) 0.05690(14) 0.0237(6) Uani 1 1 d . . . . .
H10 H 0.318246 0.110382 0.042928 0.028 Uiso 1 1 calc R U . . .
C28 C 0.69033(12) 0.21132(17) 0.26050(14) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.728144 0.236228 0.276723 0.036 Uiso 1 1 calc R U . . .
H13 H 0.695899 0.153392 0.254815 0.036 Uiso 1 1 calc R U . . .
H14 H 0.662046 0.220436 0.293013 0.036 Uiso 1 1 calc R U . . .
C29 C 0.53157(11) 0.21177(15) -0.01296(13) 0.0182(5) Uani 1 1 d . . . . .
H15 H 0.516213 0.174306 -0.046028 0.022 Uiso 1 1 calc R U . . .
C32 C 0.56393(13) 0.50342(16) 0.08147(14) 0.0235(6) Uani 1 1 d . . . . .
H18 H 0.536920 0.461991 0.058745 0.028 Uiso 1 1 calc R U . . .
C33 C 0.37799(12) 0.03143(17) 0.09057(14) 0.0251(6) Uani 1 1 d . . . . .
C34 C 0.69674(12) 0.52833(16) 0.30526(13) 0.0207(5) Uani 1 1 d . . . . .
H19 H 0.707090 0.580428 0.284600 0.025 Uiso 1 1 calc R U . . .
C38 C 0.46089(11) 0.15371(15) 0.06416(13) 0.0177(5) Uani 1 1 d . . . . .
C39 C 0.60527(16) 0.53425(19) 0.02969(15) 0.0351(7) Uani 1 1 d . . . . .
H23 H 0.581364 0.558320 -0.008700 0.053 Uiso 1 1 calc R U . . .
H24 H 0.627876 0.489038 0.014449 0.053 Uiso 1 1 calc R U . . .
H38 H 0.632439 0.574692 0.050948 0.053 Uiso 1 1 calc R U . . .
C42 C 0.37523(12) 0.24211(17) 0.00519(14) 0.0228(5) Uani 1 1 d . . . . .
H25 H 0.408669 0.281019 0.005242 0.027 Uiso 1 1 calc R U . . .
C44 C 0.500000 0.4493(3) 0.250000 0.0548(16) Uani 1 2 d S T P A .
H27 H 0.500000 0.506412 0.250000 0.066 Uiso 1 2 calc R U P . .
C46 C 0.56297(13) 0.05803(19) 0.19752(14) 0.0284(6) Uani 1 1 d . . . . .
H28 H 0.542786 0.011184 0.213866 0.043 Uiso 1 1 calc R U . . .
H29 H 0.549986 0.106782 0.219036 0.043 Uiso 1 1 calc R U . . .
H30 H 0.605660 0.051697 0.208272 0.043 Uiso 1 1 calc R U . . .
C50 C 0.33376(12) -0.03728(18) 0.10153(16) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.355689 -0.079117 0.130101 0.035 Uiso 1 1 calc R U . . .
C55 C 0.56838(13) -0.01106(19) 0.08476(16) 0.0309(6) Uani 1 1 d . . . . .
H819 H 0.610977 -0.017916 0.096038 0.046 Uiso 1 1 calc R U . . .
H831 H 0.559462 -0.005192 0.036192 0.046 Uiso 1 1 calc R U . . .
H843 H 0.547765 -0.058266 0.099796 0.046 Uiso 1 1 calc R U . . .
C57 C 0.32501(16) 0.2840(2) 0.03996(19) 0.0403(8) Uani 1 1 d . . . . .
H810 H 0.340281 0.299640 0.085601 0.060 Uiso 1 1 calc R U . . .
H822 H 0.292039 0.246530 0.041525 0.060 Uiso 1 1 calc R U . . .
H834 H 0.311361 0.331942 0.014453 0.060 Uiso 1 1 calc R U . . .
C59 C 0.35315(16) 0.2220(2) -0.06866(16) 0.0360(7) Uani 1 1 d . . . . .
H814 H 0.338921 0.271205 -0.091972 0.054 Uiso 1 1 calc R U . . .
H826 H 0.320948 0.182857 -0.070041 0.054 Uiso 1 1 calc R U . . .
H838 H 0.385635 0.199288 -0.090648 0.054 Uiso 1 1 calc R U . . .
C60 C 0.75447(14) 0.4930(2) 0.34157(18) 0.0385(8) Uani 1 1 d . . . . .
H47 H 0.745420 0.444222 0.365859 0.058 Uiso 1 1 calc R U . . .
H48 H 0.773003 0.532677 0.373226 0.058 Uiso 1 1 calc R U . . .
H49 H 0.781509 0.479622 0.308583 0.058 Uiso 1 1 calc R U . . .
C61 C 0.65219(15) 0.5477(2) 0.35651(16) 0.0387(8) Uani 1 1 d . . . . .
H811 H 0.671019 0.583111 0.391552 0.058 Uiso 1 1 calc R U . . .
H823 H 0.640067 0.497640 0.376738 0.058 Uiso 1 1 calc R U . . .
H835 H 0.617495 0.574585 0.333436 0.058 Uiso 1 1 calc R U . . .
C62 C 0.52548(13) 0.57515(18) 0.10127(16) 0.0299(6) Uani 1 1 d . . . . .
H812 H 0.499550 0.556900 0.133967 0.045 Uiso 1 1 calc R U . . .
H815 H 0.501545 0.595489 0.061334 0.045 Uiso 1 1 calc R U . . .
H824 H 0.551161 0.618152 0.120976 0.045 Uiso 1 1 calc R U . . .
C64 C 0.71346(15) 0.23856(19) 0.14151(15) 0.0326(7) Uani 1 1 d . . . . .
H44 H 0.696835 0.256092 0.096830 0.049 Uiso 1 1 calc R U . . .
H45 H 0.724723 0.181783 0.139947 0.049 Uiso 1 1 calc R U . . .
H46 H 0.748320 0.271022 0.156316 0.049 Uiso 1 1 calc R U . . .
C70 C 0.28238(19) -0.0085(2) 0.1384(2) 0.0608(13) Uani 1 1 d . . . . .
H50 H 0.297830 0.016766 0.180721 0.091 Uiso 1 1 calc R U . . .
H51 H 0.257659 -0.054589 0.147396 0.091 Uiso 1 1 calc R U . . .
H52 H 0.258764 0.030596 0.110517 0.091 Uiso 1 1 calc R U . . .
C71 C 0.31042(18) -0.0779(2) 0.0337(2) 0.0488(9) Uani 1 1 d . . . . .
H53 H 0.285463 -0.123939 0.042205 0.073 Uiso 1 1 calc R U . . .
H54 H 0.343860 -0.096477 0.011075 0.073 Uiso 1 1 calc R U . . .
H55 H 0.287310 -0.038938 0.005168 0.073 Uiso 1 1 calc R U . . .
C74 C 0.03409(19) 0.2261(3) 0.2618(2) 0.0524(10) Uani 1 1 d . . . . .
H61 H 0.039718 0.225265 0.311385 0.063 Uiso 1 1 calc R U . . .
H62 H 0.051375 0.176039 0.245907 0.063 Uiso 1 1 calc R U . . .
C76 C 0.13509(19) 0.2863(3) 0.2561(3) 0.0696(14) Uani 1 1 d . . . . .
H65 H 0.148715 0.238736 0.233480 0.104 Uiso 1 1 calc R U . . .
H801 H 0.144167 0.280118 0.304588 0.104 Uiso 1 1 calc R U . . .
H803 H 0.155063 0.334210 0.241280 0.104 Uiso 1 1 calc R U . . .
C77 C 0.06712(19) 0.2957(3) 0.2383(2) 0.0651(12) Uani 1 1 d . . . . .
H800 H 0.053904 0.345579 0.259078 0.078 Uiso 1 1 calc R U . . .
H804 H 0.058076 0.300947 0.189193 0.078 Uiso 1 1 calc R U . . .
H500 H 0.4104(12) 0.243(3) 0.176(3) 0.010(12) Uiso 0.5 1 d D . P B 2


_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 O1 2.097(3) . ?
Sn1 C14 2.267(3) . ?
Sn2 C14 2.145(2) . ?
Sn2 O1 2.226(3) . ?
Sn2 Sn2 2.3299(10) 2_655 ?
Sn2 H500 1.790(19) . ?
O1 C44 1.241(3) . ?
C1 C5 1.412(3) . ?
C1 C13 1.414(3) . ?
C1 C3 1.506(3) . ?
C2 C26 1.390(4) . ?
C2 C38 1.411(3) . ?
C2 C42 1.528(4) . ?
C3 C11 1.395(3) . ?
C3 C14 1.411(3) . ?
C4 C11 1.385(4) . ?
C4 C29 1.389(4) . ?
C4 H1 0.9300 . ?
C5 C18 1.391(3) . ?
C5 C32 1.524(3) . ?
C6 C18 1.390(3) . ?
C6 C16 1.392(3) . ?
C6 C34 1.521(3) . ?
C8 C13 1.527(3) . ?
C8 C28 1.530(4) . ?
C8 C64 1.536(4) . ?
C8 H3 0.9800 . ?
C11 H4 0.9300 . ?
C12 C33 1.386(4) . ?
C12 C23 1.399(3) . ?
C12 H5 0.9300 . ?
C13 C16 1.390(4) . ?
C14 C17 1.407(3) . ?
C16 H6 0.9300 . ?
C17 C29 1.393(3) . ?
C17 C38 1.506(3) . ?
C18 H7 0.9300 . ?
C20 C55 1.517(4) . ?
C20 C23 1.525(4) . ?
C20 C46 1.533(4) . ?
C20 H9 0.9800 . ?
C23 C38 1.402(4) . ?
C26 C33 1.388(4) . ?
C26 H10 0.9300 . ?
C28 H12 0.9600 . ?
C28 H13 0.9600 . ?
C28 H14 0.9600 . ?
C29 H15 0.9300 . ?
C32 C62 1.527(4) . ?
C32 C39 1.535(4) . ?
C32 H18 0.9800 . ?
C33 C50 1.525(4) . ?
C34 C60 1.518(4) . ?
C34 C61 1.527(4) . ?
C34 H19 0.9800 . ?
C39 H23 0.9600 . ?
C39 H24 0.9600 . ?
C39 H38 0.9600 . ?
C42 C59 1.519(4) . ?
C42 C57 1.538(4) . ?
C42 H25 0.9800 . ?
C44 H27 0.9300 . ?
C46 H28 0.9600 . ?
C46 H29 0.9600 . ?
C46 H30 0.9600 . ?
C50 C70 1.500(5) . ?
C50 C71 1.531(5) . ?
C50 H35 0.9800 . ?
C55 H819 0.9600 . ?
C55 H831 0.9600 . ?
C55 H843 0.9600 . ?
C57 H810 0.9600 . ?
C57 H822 0.9600 . ?
C57 H834 0.9600 . ?
C59 H814 0.9600 . ?
C59 H826 0.9600 . ?
C59 H838 0.9600 . ?
C60 H47 0.9600 . ?
C60 H48 0.9600 . ?
C60 H49 0.9600 . ?
C61 H811 0.9600 . ?
C61 H823 0.9600 . ?
C61 H835 0.9600 . ?
C62 H812 0.9600 . ?
C62 H815 0.9600 . ?
C62 H824 0.9600 . ?
C64 H44 0.9600 . ?
C64 H45 0.9600 . ?
C64 H46 0.9600 . ?
C70 H50 0.9600 . ?
C70 H51 0.9600 . ?
C70 H52 0.9600 . ?
C71 H53 0.9600 . ?
C71 H54 0.9600 . ?
C71 H55 0.9600 . ?
C74 C77 1.456(6) . ?
C74 C74 1.544(8) 2 ?
C74 H61 0.9700 . ?
C74 H62 0.9700 . ?
C76 C77 1.529(6) . ?
C76 H65 0.9600 . ?
C76 H801 0.9600 . ?
C76 H803 0.9600 . ?
C77 H800 0.9700 . ?
C77 H804 0.9700 . ?

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
O1 Sn1 C14 96.70(9) . . ?
C14 Sn2 O1 96.55(9) . . ?
C14 Sn2 Sn2 138.27(7) . 2_655 ?
O1 Sn2 Sn2 88.57(7) . 2_655 ?
C14 Sn2 H500 110.1(17) . . ?
O1 Sn2 H500 106.3(17) . . ?
Sn2 Sn2 H500 108.0(17) 2_655 . ?
C44 O1 Sn1 131.6(3) . . ?
C44 O1 Sn2 116.2(2) . . ?
C5 C1 C13 119.9(2) . . ?
C5 C1 C3 121.0(2) . . ?
C13 C1 C3 119.1(2) . . ?
C26 C2 C38 118.7(2) . . ?
C26 C2 C42 119.5(2) . . ?
C38 C2 C42 121.8(2) . . ?
C11 C3 C14 119.7(2) . . ?
C11 C3 C1 119.0(2) . . ?
C14 C3 C1 121.2(2) . . ?
C11 C4 C29 119.5(2) . . ?
C11 C4 H1 120.3 . . ?
C29 C4 H1 120.3 . . ?
C18 C5 C1 118.4(2) . . ?
C18 C5 C32 120.6(2) . . ?
C1 C5 C32 120.8(2) . . ?
C18 C6 C16 117.9(2) . . ?
C18 C6 C34 120.1(2) . . ?
C16 C6 C34 122.0(2) . . ?
C13 C8 C28 114.7(2) . . ?
C13 C8 C64 109.4(2) . . ?
C28 C8 C64 108.9(2) . . ?
C13 C8 H3 107.9 . . ?
C28 C8 H3 107.9 . . ?
C64 C8 H3 107.9 . . ?
C4 C11 C3 121.3(2) . . ?
C4 C11 H4 119.4 . . ?
C3 C11 H4 119.4 . . ?
C33 C12 C23 122.2(2) . . ?
C33 C12 H5 118.9 . . ?
C23 C12 H5 118.9 . . ?
C16 C13 C1 118.9(2) . . ?
C16 C13 C8 120.4(2) . . ?
C1 C13 C8 120.5(2) . . ?
C17 C14 C3 118.4(2) . . ?
C17 C14 Sn2 118.28(17) . . ?
C3 C14 Sn2 123.26(17) . . ?
C17 C14 Sn1 108.69(16) . . ?
C3 C14 Sn1 130.37(18) . . ?
C13 C16 C6 122.1(2) . . ?
C13 C16 H6 119.0 . . ?
C6 C16 H6 119.0 . . ?
C29 C17 C14 120.7(2) . . ?
C29 C17 C38 118.8(2) . . ?
C14 C17 C38 120.2(2) . . ?
C6 C18 C5 122.6(2) . . ?
C6 C18 H7 118.7 . . ?
C5 C18 H7 118.7 . . ?
C55 C20 C23 111.3(2) . . ?
C55 C20 C46 110.4(2) . . ?
C23 C20 C46 112.6(2) . . ?
C55 C20 H9 107.4 . . ?
C23 C20 H9 107.4 . . ?
C46 C20 H9 107.4 . . ?
C12 C23 C38 118.5(2) . . ?
C12 C23 C20 118.9(2) . . ?
C38 C23 C20 122.5(2) . . ?
C33 C26 C2 122.2(2) . . ?
C33 C26 H10 118.9 . . ?
C2 C26 H10 118.9 . . ?
C8 C28 H12 109.5 . . ?
C8 C28 H13 109.5 . . ?
H12 C28 H13 109.5 . . ?
C8 C28 H14 109.5 . . ?
H12 C28 H14 109.5 . . ?
H13 C28 H14 109.5 . . ?
C4 C29 C17 120.2(2) . . ?
C4 C29 H15 119.9 . . ?
C17 C29 H15 119.9 . . ?
C5 C32 C62 114.7(2) . . ?
C5 C32 C39 109.7(2) . . ?
C62 C32 C39 108.5(2) . . ?
C5 C32 H18 107.9 . . ?
C62 C32 H18 107.9 . . ?
C39 C32 H18 107.9 . . ?
C12 C33 C26 118.1(2) . . ?
C12 C33 C50 120.7(3) . . ?
C26 C33 C50 121.2(2) . . ?
C60 C34 C6 113.8(2) . . ?
C60 C34 C61 110.5(3) . . ?
C6 C34 C61 110.5(2) . . ?
C60 C34 H19 107.3 . . ?
C6 C34 H19 107.3 . . ?
C61 C34 H19 107.3 . . ?
C23 C38 C2 120.3(2) . . ?
C23 C38 C17 118.2(2) . . ?
C2 C38 C17 121.5(2) . . ?
C32 C39 H23 109.5 . . ?
C32 C39 H24 109.5 . . ?
H23 C39 H24 109.5 . . ?
C32 C39 H38 109.5 . . ?
H23 C39 H38 109.5 . . ?
H24 C39 H38 109.5 . . ?
C59 C42 C2 110.6(2) . . ?
C59 C42 C57 110.3(3) . . ?
C2 C42 C57 112.1(2) . . ?
C59 C42 H25 107.9 . . ?
C2 C42 H25 107.9 . . ?
C57 C42 H25 107.9 . . ?
O1 C44 O1 129.1(5) 2_655 . ?
O1 C44 H27 115.4 2_655 . ?
O1 C44 H27 115.4 . . ?
C20 C46 H28 109.5 . . ?
C20 C46 H29 109.5 . . ?
H28 C46 H29 109.5 . . ?
C20 C46 H30 109.5 . . ?
H28 C46 H30 109.5 . . ?
H29 C46 H30 109.5 . . ?
C70 C50 C33 112.5(3) . . ?
C70 C50 C71 110.6(3) . . ?
C33 C50 C71 111.0(2) . . ?
C70 C50 H35 107.5 . . ?
C33 C50 H35 107.5 . . ?
C71 C50 H35 107.5 . . ?
C20 C55 H819 109.5 . . ?
C20 C55 H831 109.5 . . ?
H819 C55 H831 109.5 . . ?
C20 C55 H843 109.5 . . ?
H819 C55 H843 109.5 . . ?
H831 C55 H843 109.5 . . ?
C42 C57 H810 109.5 . . ?
C42 C57 H822 109.5 . . ?
H810 C57 H822 109.5 . . ?
C42 C57 H834 109.5 . . ?
H810 C57 H834 109.5 . . ?
H822 C57 H834 109.5 . . ?
C42 C59 H814 109.5 . . ?
C42 C59 H826 109.5 . . ?
H814 C59 H826 109.5 . . ?
C42 C59 H838 109.5 . . ?
H814 C59 H838 109.5 . . ?
H826 C59 H838 109.5 . . ?
C34 C60 H47 109.5 . . ?
C34 C60 H48 109.5 . . ?
H47 C60 H48 109.5 . . ?
C34 C60 H49 109.5 . . ?
H47 C60 H49 109.5 . . ?
H48 C60 H49 109.5 . . ?
C34 C61 H811 109.5 . . ?
C34 C61 H823 109.5 . . ?
H811 C61 H823 109.5 . . ?
C34 C61 H835 109.5 . . ?
H811 C61 H835 109.5 . . ?
H823 C61 H835 109.5 . . ?
C32 C62 H812 109.5 . . ?
C32 C62 H815 109.5 . . ?
H812 C62 H815 109.5 . . ?
C32 C62 H824 109.5 . . ?
H812 C62 H824 109.5 . . ?
H815 C62 H824 109.5 . . ?
C8 C64 H44 109.5 . . ?
C8 C64 H45 109.5 . . ?
H44 C64 H45 109.5 . . ?
C8 C64 H46 109.5 . . ?
H44 C64 H46 109.5 . . ?
H45 C64 H46 109.5 . . ?
C50 C70 H50 109.5 . . ?
C50 C70 H51 109.5 . . ?
H50 C70 H51 109.5 . . ?
C50 C70 H52 109.5 . . ?
H50 C70 H52 109.5 . . ?
H51 C70 H52 109.5 . . ?
C50 C71 H53 109.5 . . ?
C50 C71 H54 109.5 . . ?
H53 C71 H54 109.5 . . ?
C50 C71 H55 109.5 . . ?
H53 C71 H55 109.5 . . ?
H54 C71 H55 109.5 . . ?
C77 C74 C74 115.0(3) . 2 ?
C77 C74 H61 108.5 . . ?
C74 C74 H61 108.5 2 . ?
C77 C74 H62 108.5 . . ?
C74 C74 H62 108.5 2 . ?
H61 C74 H62 107.5 . . ?
C77 C76 H65 109.5 . . ?
C77 C76 H801 109.5 . . ?
H65 C76 H801 109.5 . . ?
C77 C76 H803 109.5 . . ?
H65 C76 H803 109.5 . . ?
H801 C76 H803 109.5 . . ?
C74 C77 C76 112.1(4) . . ?
C74 C77 H800 109.2 . . ?
C76 C77 H800 109.2 . . ?
C74 C77 H804 109.2 . . ?
C76 C77 H804 109.2 . . ?
H800 C77 H804 107.9 . . ?

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
C5 C1 C3 C11 80.0(3) . . . . ?
C13 C1 C3 C11 -98.2(3) . . . . ?
C5 C1 C3 C14 -104.4(3) . . . . ?
C13 C1 C3 C14 77.4(3) . . . . ?
C13 C1 C5 C18 -2.6(4) . . . . ?
C3 C1 C5 C18 179.2(2) . . . . ?
C13 C1 C5 C32 174.2(2) . . . . ?
C3 C1 C5 C32 -4.0(4) . . . . ?
C29 C4 C11 C3 -2.6(4) . . . . ?
C14 C3 C11 C4 -0.7(4) . . . . ?
C1 C3 C11 C4 175.0(2) . . . . ?
C5 C1 C13 C16 3.9(3) . . . . ?
C3 C1 C13 C16 -177.9(2) . . . . ?
C5 C1 C13 C8 -170.9(2) . . . . ?
C3 C1 C13 C8 7.4(3) . . . . ?
C28 C8 C13 C16 25.3(3) . . . . ?
C64 C8 C13 C16 -97.3(3) . . . . ?
C28 C8 C13 C1 -160.0(2) . . . . ?
C64 C8 C13 C1 77.4(3) . . . . ?
C11 C3 C14 C17 4.3(3) . . . . ?
C1 C3 C14 C17 -171.4(2) . . . . ?
C11 C3 C14 Sn2 -178.22(17) . . . . ?
C1 C3 C14 Sn2 6.1(3) . . . . ?
C11 C3 C14 Sn1 -155.51(18) . . . . ?
C1 C3 C14 Sn1 28.8(3) . . . . ?
C1 C13 C16 C6 -2.4(4) . . . . ?
C8 C13 C16 C6 172.3(2) . . . . ?
C18 C6 C16 C13 -0.3(4) . . . . ?
C34 C6 C16 C13 179.8(2) . . . . ?
C3 C14 C17 C29 -4.5(3) . . . . ?
Sn2 C14 C17 C29 177.81(18) . . . . ?
Sn1 C14 C17 C29 159.30(19) . . . . ?
C3 C14 C17 C38 169.1(2) . . . . ?
Sn2 C14 C17 C38 -8.5(3) . . . . ?
Sn1 C14 C17 C38 -27.0(3) . . . . ?
C16 C6 C18 C5 1.7(4) . . . . ?
C34 C6 C18 C5 -178.4(2) . . . . ?
C1 C5 C18 C6 -0.2(4) . . . . ?
C32 C5 C18 C6 -177.1(2) . . . . ?
C33 C12 C23 C38 1.3(4) . . . . ?
C33 C12 C23 C20 -175.6(3) . . . . ?
C55 C20 C23 C12 59.6(3) . . . . ?
C46 C20 C23 C12 -65.0(3) . . . . ?
C55 C20 C23 C38 -117.1(3) . . . . ?
C46 C20 C23 C38 118.3(3) . . . . ?
C38 C2 C26 C33 0.5(4) . . . . ?
C42 C2 C26 C33 179.2(3) . . . . ?
C11 C4 C29 C17 2.4(4) . . . . ?
C14 C17 C29 C4 1.3(4) . . . . ?
C38 C17 C29 C4 -172.5(2) . . . . ?
C18 C5 C32 C62 -40.9(3) . . . . ?
C1 C5 C32 C62 142.4(3) . . . . ?
C18 C5 C32 C39 81.5(3) . . . . ?
C1 C5 C32 C39 -95.3(3) . . . . ?
C23 C12 C33 C26 -2.1(4) . . . . ?
C23 C12 C33 C50 175.9(3) . . . . ?
C2 C26 C33 C12 1.2(4) . . . . ?
C2 C26 C33 C50 -176.8(3) . . . . ?
C18 C6 C34 C60 -154.2(3) . . . . ?
C16 C6 C34 C60 25.7(4) . . . . ?
C18 C6 C34 C61 80.8(3) . . . . ?
C16 C6 C34 C61 -99.2(3) . . . . ?
C12 C23 C38 C2 0.5(4) . . . . ?
C20 C23 C38 C2 177.2(2) . . . . ?
C12 C23 C38 C17 -178.6(2) . . . . ?
C20 C23 C38 C17 -1.8(4) . . . . ?
C26 C2 C38 C23 -1.3(4) . . . . ?
C42 C2 C38 C23 -180.0(2) . . . . ?
C26 C2 C38 C17 177.7(2) . . . . ?
C42 C2 C38 C17 -0.9(4) . . . . ?
C29 C17 C38 C23 91.2(3) . . . . ?
C14 C17 C38 C23 -82.6(3) . . . . ?
C29 C17 C38 C2 -87.9(3) . . . . ?
C14 C17 C38 C2 98.3(3) . . . . ?
C26 C2 C42 C59 -68.9(3) . . . . ?
C38 C2 C42 C59 109.7(3) . . . . ?
C26 C2 C42 C57 54.6(4) . . . . ?
C38 C2 C42 C57 -126.7(3) . . . . ?
Sn1 O1 C44 O1 10.41(13) . . . 2_655 ?
Sn2 O1 C44 O1 -4.77(7) . . . 2_655 ?
C12 C33 C50 C70 126.0(3) . . . . ?
C26 C33 C50 C70 -56.1(4) . . . . ?
C12 C33 C50 C71 -109.5(3) . . . . ?
C26 C33 C50 C71 68.4(4) . . . . ?
C74 C74 C77 C76 -172.9(4) 2 . . . ?

_refine_diff_density_max         1.920
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_MW23_0ma
_database_code_depnum_ccdc_archive 'CCDC 2063449'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H72 N2 Sn'
_chemical_formula_weight         807.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.0631(8)
_cell_length_b                   20.0701(12)
_cell_length_c                   17.0055(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.061(3)
_cell_angle_gamma                90
_cell_volume                     4424.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9457
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.78

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153505
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.577
_diffrn_reflns_theta_max         27.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10495
_reflns_number_gt                9547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    mercury
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+3.9036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10495
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.29064(2) 0.17260(2) 0.24549(2) 0.01271(3) Uani 1 1 d . . . . .
N1 N 0.15033(9) 0.22779(6) 0.19552(7) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.04333(11) 0.23668(7) 0.21117(9) 0.0157(3) Uani 1 1 d . . . . .
H11 H 0.011041 0.191446 0.209596 0.019 Uiso 1 1 calc R U . . .
C2 C 0.03735(12) 0.26496(8) 0.29381(10) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.069854 0.309590 0.297899 0.027 Uiso 1 1 calc R U . . .
H1 H 0.076293 0.235708 0.333760 0.027 Uiso 1 1 calc R U . . .
C3 C -0.07440(14) 0.27056(10) 0.31146(12) 0.0320(4) Uani 1 1 d . . . . .
H3 H -0.104326 0.225402 0.313950 0.038 Uiso 1 1 calc R U . . .
H10 H -0.075893 0.292074 0.363690 0.038 Uiso 1 1 calc R U . . .
C4 C -0.13897(14) 0.31108(10) 0.24806(13) 0.0331(4) Uani 1 1 d . . . . .
H5 H -0.114192 0.357738 0.249957 0.040 Uiso 1 1 calc R U . . .
H4 H -0.211757 0.311203 0.258804 0.040 Uiso 1 1 calc R U . . .
C5 C -0.13263(12) 0.28247(9) 0.16589(12) 0.0298(4) Uani 1 1 d . . . . .
H6 H -0.172962 0.310775 0.125639 0.036 Uiso 1 1 calc R U . . .
H7 H -0.163005 0.237216 0.162440 0.036 Uiso 1 1 calc R U . . .
C6 C -0.02083(12) 0.27907(8) 0.14868(10) 0.0224(3) Uani 1 1 d . . . . .
H9 H 0.008295 0.324608 0.148744 0.027 Uiso 1 1 calc R U . . .
H8 H -0.018121 0.259465 0.095552 0.027 Uiso 1 1 calc R U . . .
C7 C 0.20613(11) 0.27790(7) 0.17375(9) 0.0159(3) Uani 1 1 d . . . . .
H23 H 0.177588 0.320460 0.159939 0.019 Uiso 1 1 calc R U . . .
N2 N 0.30440(9) 0.26408(6) 0.17276(7) 0.0152(2) Uani 1 1 d . . . . .
C9 C 0.38347(11) 0.31400(7) 0.16277(9) 0.0164(3) Uani 1 1 d . . . . .
H22 H 0.410549 0.305089 0.111282 0.020 Uiso 1 1 calc R U . . .
C10 C 0.34369(11) 0.38582(7) 0.16129(9) 0.0179(3) Uani 1 1 d . . . . .
H21 H 0.291483 0.392031 0.114507 0.021 Uiso 1 1 calc R U . . .
H20 H 0.309839 0.394163 0.209335 0.021 Uiso 1 1 calc R U . . .
C11 C 0.43118(12) 0.43608(8) 0.15792(10) 0.0211(3) Uani 1 1 d . . . . .
H19 H 0.460075 0.431073 0.107085 0.025 Uiso 1 1 calc R U . . .
H12 H 0.403516 0.481866 0.160247 0.025 Uiso 1 1 calc R U . . .
C12 C 0.51634(12) 0.42571(8) 0.22635(10) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.488766 0.433815 0.277184 0.025 Uiso 1 1 calc R U . . .
H17 H 0.572743 0.457949 0.222059 0.025 Uiso 1 1 calc R U . . .
C13 C 0.55850(12) 0.35487(8) 0.22519(10) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.590329 0.347759 0.175950 0.026 Uiso 1 1 calc R U . . .
H14 H 0.612454 0.348427 0.270778 0.026 Uiso 1 1 calc R U . . .
C14 C 0.47213(11) 0.30434(8) 0.22952(10) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.445259 0.308738 0.281224 0.023 Uiso 1 1 calc R U . . .
H16 H 0.500359 0.258778 0.226266 0.023 Uiso 1 1 calc R U . . .
C15 C 0.28700(10) 0.08462(7) 0.16480(8) 0.0115(3) Uani 1 1 d . . . . .
C16 C 0.35801(10) 0.07178(7) 0.11055(8) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.36500(11) 0.00820(7) 0.07792(9) 0.0165(3) Uani 1 1 d . . . . .
H49 H 0.413344 0.000247 0.041571 0.020 Uiso 1 1 calc R U . . .
C18 C 0.30251(12) -0.04333(7) 0.09780(9) 0.0176(3) Uani 1 1 d . . . . .
H48 H 0.308529 -0.086453 0.075805 0.021 Uiso 1 1 calc R U . . .
C19 C 0.23094(11) -0.03140(7) 0.15021(9) 0.0158(3) Uani 1 1 d . . . . .
H47 H 0.187100 -0.066383 0.163359 0.019 Uiso 1 1 calc R U . . .
C20 C 0.22297(10) 0.03159(7) 0.18368(8) 0.0122(3) Uani 1 1 d . . . . .
C21 C 0.14066(10) 0.04432(7) 0.23663(8) 0.0122(3) Uani 1 1 d . . . . .
C22 C 0.16479(10) 0.04881(7) 0.31964(8) 0.0131(3) Uani 1 1 d . . . . .
C23 C 0.27063(11) 0.02881(7) 0.36041(8) 0.0146(3) Uani 1 1 d . . . . .
H24 H 0.322076 0.036696 0.322455 0.018 Uiso 1 1 calc R U . . .
C24 C 0.26903(12) -0.04607(8) 0.37821(10) 0.0208(3) Uani 1 1 d . . . . .
H25 H 0.215912 -0.055407 0.412681 0.031 Uiso 1 1 calc R U . . .
H27 H 0.336552 -0.059793 0.404812 0.031 Uiso 1 1 calc R U . . .
H26 H 0.253622 -0.070842 0.328504 0.031 Uiso 1 1 calc R U . . .
C25 C 0.30599(12) 0.06727(8) 0.43647(9) 0.0207(3) Uani 1 1 d . . . . .
H30 H 0.302123 0.115215 0.425607 0.031 Uiso 1 1 calc R U . . .
H29 H 0.377305 0.055067 0.455771 0.031 Uiso 1 1 calc R U . . .
H28 H 0.261222 0.056185 0.476793 0.031 Uiso 1 1 calc R U . . .
C26 C 0.08681(11) 0.06450(7) 0.36608(8) 0.0150(3) Uani 1 1 d . . . . .
H46 H 0.103913 0.068673 0.421793 0.018 Uiso 1 1 calc R U . . .
C27 C -0.01468(11) 0.07415(7) 0.33331(9) 0.0150(3) Uani 1 1 d . . . . .
C28 C -0.10110(11) 0.08840(8) 0.38329(9) 0.0188(3) Uani 1 1 d . . . . .
H34 H -0.151307 0.118587 0.351640 0.023 Uiso 1 1 calc R U . . .
C29 C -0.06559(14) 0.12374(10) 0.46139(10) 0.0298(4) Uani 1 1 d . . . . .
H33 H -0.022268 0.093544 0.496470 0.045 Uiso 1 1 calc R U . . .
H31 H -0.125910 0.136859 0.486780 0.045 Uiso 1 1 calc R U . . .
H32 H -0.025788 0.163495 0.451046 0.045 Uiso 1 1 calc R U . . .
C30 C -0.15843(13) 0.02403(9) 0.39753(11) 0.0288(4) Uani 1 1 d . . . . .
H35 H -0.183135 0.003299 0.346532 0.043 Uiso 1 1 calc R U . . .
H37 H -0.217309 0.034139 0.426086 0.043 Uiso 1 1 calc R U . . .
H36 H -0.111637 -0.006654 0.429094 0.043 Uiso 1 1 calc R U . . .
C31 C -0.03794(11) 0.06669(7) 0.25179(9) 0.0157(3) Uani 1 1 d . . . . .
H45 H -0.107496 0.071733 0.228693 0.019 Uiso 1 1 calc R U . . .
C32 C 0.03707(11) 0.05206(7) 0.20267(8) 0.0140(3) Uani 1 1 d . . . . .
C33 C 0.00354(11) 0.04184(8) 0.11445(9) 0.0171(3) Uani 1 1 d . . . . .
H44 H 0.066813 0.032759 0.088544 0.021 Uiso 1 1 calc R U . . .
C34 C -0.04971(14) 0.10283(9) 0.07434(10) 0.0272(4) Uani 1 1 d . . . . .
H39 H -0.110335 0.114148 0.100345 0.041 Uiso 1 1 calc R U . . .
H38 H -0.071318 0.092967 0.018318 0.041 Uiso 1 1 calc R U . . .
H40 H -0.001662 0.140526 0.078615 0.041 Uiso 1 1 calc R U . . .
C35 C -0.06647(13) -0.01946(9) 0.10210(10) 0.0264(3) Uani 1 1 d . . . . .
H41 H -0.029559 -0.058645 0.125332 0.040 Uiso 1 1 calc R U . . .
H42 H -0.085959 -0.026736 0.045245 0.040 Uiso 1 1 calc R U . . .
H43 H -0.128687 -0.012198 0.127817 0.040 Uiso 1 1 calc R U . . .
C36 C 0.42444(10) 0.12587(7) 0.08270(8) 0.0135(3) Uani 1 1 d . . . . .
C37 C 0.52493(11) 0.13716(7) 0.12010(8) 0.0137(3) Uani 1 1 d . . . . .
C38 C 0.58428(11) 0.18719(7) 0.09085(9) 0.0158(3) Uani 1 1 d . . . . .
H50 H 0.652024 0.195049 0.116413 0.019 Uiso 1 1 calc R U . . .
C39 C 0.54757(11) 0.22585(7) 0.02562(9) 0.0156(3) Uani 1 1 d . . . . .
C40 C 0.44860(11) 0.21272(8) -0.01169(9) 0.0193(3) Uani 1 1 d . . . . .
H58 H 0.422568 0.238284 -0.056770 0.023 Uiso 1 1 calc R U . . .
C41 C 0.38656(11) 0.16307(8) 0.01524(9) 0.0193(3) Uani 1 1 d . . . . .
C42 C 0.28050(12) 0.14809(9) -0.03049(10) 0.0266(4) Uani 1 1 d . . . . .
H51 H 0.258316 0.103559 -0.012327 0.032 Uiso 1 1 calc R U . . .
C43 C 0.20078(14) 0.19818(14) -0.01183(12) 0.0449(6) Uani 1 1 d . . . . .
H54 H 0.222255 0.242943 -0.025999 0.067 Uiso 1 1 calc R U . . .
H53 H 0.194130 0.196662 0.044917 0.067 Uiso 1 1 calc R U . . .
H52 H 0.134198 0.187472 -0.042296 0.067 Uiso 1 1 calc R U . . .
C44 C 0.28438(13) 0.14332(8) -0.11920(10) 0.0253(3) Uani 1 1 d . . . . .
H55 H 0.218892 0.125441 -0.144963 0.038 Uiso 1 1 calc R U . . .
H56 H 0.340881 0.113704 -0.129483 0.038 Uiso 1 1 calc R U . . .
H57 H 0.295867 0.187736 -0.140390 0.038 Uiso 1 1 calc R U . . .
C45 C 0.61709(12) 0.27846(8) -0.00430(9) 0.0186(3) Uani 1 1 d . . . . .
H59 H 0.666251 0.293397 0.042086 0.022 Uiso 1 1 calc R U . . .
C46 C 0.55929(14) 0.33987(8) -0.03815(10) 0.0249(3) Uani 1 1 d . . . . .
H62 H 0.515061 0.327808 -0.086844 0.037 Uiso 1 1 calc R U . . .
H61 H 0.608893 0.373915 -0.050088 0.037 Uiso 1 1 calc R U . . .
H60 H 0.516675 0.357442 0.000666 0.037 Uiso 1 1 calc R U . . .
C47 C 0.68139(14) 0.24830(9) -0.06478(12) 0.0326(4) Uani 1 1 d . . . . .
H64 H 0.723887 0.211972 -0.039952 0.049 Uiso 1 1 calc R U . . .
H65 H 0.726099 0.282708 -0.083146 0.049 Uiso 1 1 calc R U . . .
H63 H 0.635358 0.230907 -0.109972 0.049 Uiso 1 1 calc R U . . .
C48 C 0.57242(11) 0.09307(7) 0.18776(9) 0.0156(3) Uani 1 1 d . . . . .
H72 H 0.515184 0.068366 0.208898 0.019 Uiso 1 1 calc R U . . .
C49 C 0.63077(14) 0.13208(8) 0.25604(10) 0.0266(4) Uani 1 1 d . . . . .
H68 H 0.688920 0.155534 0.237242 0.040 Uiso 1 1 calc R U . . .
H67 H 0.656624 0.101283 0.298616 0.040 Uiso 1 1 calc R U . . .
H66 H 0.584266 0.164510 0.276132 0.040 Uiso 1 1 calc R U . . .
C50 C 0.64406(14) 0.04179(8) 0.15679(10) 0.0260(3) Uani 1 1 d . . . . .
H69 H 0.604508 0.013745 0.116764 0.039 Uiso 1 1 calc R U . . .
H70 H 0.674832 0.013875 0.200748 0.039 Uiso 1 1 calc R U . . .
H71 H 0.698792 0.064840 0.132979 0.039 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 N1 2.2193(12) . ?
Sn1 C15 2.2332(14) . ?
Sn1 N2 2.2333(12) . ?
Sn1 C7 2.6156(14) . ?
N1 C7 1.3214(19) . ?
N1 C1 1.4656(18) . ?
C1 C2 1.526(2) . ?
C1 C6 1.529(2) . ?
C1 H11 1.0000 . ?
C2 C3 1.530(2) . ?
C2 H2 0.9900 . ?
C2 H1 0.9900 . ?
C3 C4 1.520(3) . ?
C3 H3 0.9900 . ?
C3 H10 0.9900 . ?
C4 C5 1.522(3) . ?
C4 H5 0.9900 . ?
C4 H4 0.9900 . ?
C5 C6 1.526(2) . ?
C5 H6 0.9900 . ?
C5 H7 0.9900 . ?
C6 H9 0.9900 . ?
C6 H8 0.9900 . ?
C7 N2 1.3154(19) . ?
C7 H23 0.9500 . ?
N2 C9 1.4638(18) . ?
C9 C14 1.531(2) . ?
C9 C10 1.531(2) . ?
C9 H22 1.0000 . ?
C10 C11 1.531(2) . ?
C10 H21 0.9900 . ?
C10 H20 0.9900 . ?
C11 C12 1.522(2) . ?
C11 H19 0.9900 . ?
C11 H12 0.9900 . ?
C12 C13 1.526(2) . ?
C12 H18 0.9900 . ?
C12 H17 0.9900 . ?
C13 C14 1.526(2) . ?
C13 H13 0.9900 . ?
C13 H14 0.9900 . ?
C14 H15 0.9900 . ?
C14 H16 0.9900 . ?
C15 C16 1.4100(19) . ?
C15 C20 1.4149(18) . ?
C16 C17 1.399(2) . ?
C16 C36 1.5022(19) . ?
C17 C18 1.385(2) . ?
C17 H49 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H48 0.9500 . ?
C19 C20 1.3955(19) . ?
C19 H47 0.9500 . ?
C20 C21 1.5066(19) . ?
C21 C22 1.411(2) . ?
C21 C32 1.4131(19) . ?
C22 C26 1.399(2) . ?
C22 C23 1.5224(19) . ?
C23 C25 1.528(2) . ?
C23 C24 1.533(2) . ?
C23 H24 1.0000 . ?
C24 H25 0.9800 . ?
C24 H27 0.9800 . ?
C24 H26 0.9800 . ?
C25 H30 0.9800 . ?
C25 H29 0.9800 . ?
C25 H28 0.9800 . ?
C26 C27 1.387(2) . ?
C26 H46 0.9500 . ?
C27 C31 1.390(2) . ?
C27 C28 1.521(2) . ?
C28 C29 1.527(2) . ?
C28 C30 1.527(2) . ?
C28 H34 1.0000 . ?
C29 H33 0.9800 . ?
C29 H31 0.9800 . ?
C29 H32 0.9800 . ?
C30 H35 0.9800 . ?
C30 H37 0.9800 . ?
C30 H36 0.9800 . ?
C31 C32 1.395(2) . ?
C31 H45 0.9500 . ?
C32 C33 1.5241(19) . ?
C33 C34 1.527(2) . ?
C33 C35 1.532(2) . ?
C33 H44 1.0000 . ?
C34 H39 0.9800 . ?
C34 H38 0.9800 . ?
C34 H40 0.9800 . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C35 H43 0.9800 . ?
C36 C37 1.4049(19) . ?
C36 C41 1.407(2) . ?
C37 C38 1.397(2) . ?
C37 C48 1.5219(19) . ?
C38 C39 1.390(2) . ?
C38 H50 0.9500 . ?
C39 C40 1.393(2) . ?
C39 C45 1.520(2) . ?
C40 C41 1.397(2) . ?
C40 H58 0.9500 . ?
C41 C42 1.533(2) . ?
C42 C43 1.509(3) . ?
C42 C44 1.519(2) . ?
C42 H51 1.0000 . ?
C43 H54 0.9800 . ?
C43 H53 0.9800 . ?
C43 H52 0.9800 . ?
C44 H55 0.9800 . ?
C44 H56 0.9800 . ?
C44 H57 0.9800 . ?
C45 C46 1.521(2) . ?
C45 C47 1.530(2) . ?
C45 H59 1.0000 . ?
C46 H62 0.9800 . ?
C46 H61 0.9800 . ?
C46 H60 0.9800 . ?
C47 H64 0.9800 . ?
C47 H65 0.9800 . ?
C47 H63 0.9800 . ?
C48 C49 1.525(2) . ?
C48 C50 1.528(2) . ?
C48 H72 1.0000 . ?
C49 H68 0.9800 . ?
C49 H67 0.9800 . ?
C49 H66 0.9800 . ?
C50 H69 0.9800 . ?
C50 H70 0.9800 . ?
C50 H71 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 C15 101.84(5) . . ?
N1 Sn1 N2 59.77(4) . . ?
C15 Sn1 N2 107.87(5) . . ?
N1 Sn1 C7 30.33(4) . . ?
C15 Sn1 C7 112.11(5) . . ?
N2 Sn1 C7 30.18(4) . . ?
C7 N1 C1 121.97(12) . . ?
C7 N1 Sn1 91.66(9) . . ?
C1 N1 Sn1 138.80(10) . . ?
N1 C1 C2 111.74(12) . . ?
N1 C1 C6 113.28(13) . . ?
C2 C1 C6 110.33(12) . . ?
N1 C1 H11 107.0 . . ?
C2 C1 H11 107.0 . . ?
C6 C1 H11 107.0 . . ?
C1 C2 C3 111.46(14) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H1 109.3 . . ?
C3 C2 H1 109.3 . . ?
H2 C2 H1 108.0 . . ?
C4 C3 C2 111.08(15) . . ?
C4 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C4 C3 H10 109.4 . . ?
C2 C3 H10 109.4 . . ?
H3 C3 H10 108.0 . . ?
C3 C4 C5 111.16(15) . . ?
C3 C4 H5 109.4 . . ?
C5 C4 H5 109.4 . . ?
C3 C4 H4 109.4 . . ?
C5 C4 H4 109.4 . . ?
H5 C4 H4 108.0 . . ?
C4 C5 C6 110.75(14) . . ?
C4 C5 H6 109.5 . . ?
C6 C5 H6 109.5 . . ?
C4 C5 H7 109.5 . . ?
C6 C5 H7 109.5 . . ?
H6 C5 H7 108.1 . . ?
C5 C6 C1 110.33(14) . . ?
C5 C6 H9 109.6 . . ?
C1 C6 H9 109.6 . . ?
C5 C6 H8 109.6 . . ?
C1 C6 H8 109.6 . . ?
H9 C6 H8 108.1 . . ?
N2 C7 N1 114.58(13) . . ?
N2 C7 Sn1 58.61(7) . . ?
N1 C7 Sn1 58.01(7) . . ?
N2 C7 H23 122.7 . . ?
N1 C7 H23 122.7 . . ?
Sn1 C7 H23 166.5 . . ?
C7 N2 C9 124.12(12) . . ?
C7 N2 Sn1 91.21(9) . . ?
C9 N2 Sn1 137.13(9) . . ?
N2 C9 C14 107.91(12) . . ?
N2 C9 C10 113.78(12) . . ?
C14 C9 C10 110.84(12) . . ?
N2 C9 H22 108.0 . . ?
C14 C9 H22 108.0 . . ?
C10 C9 H22 108.0 . . ?
C11 C10 C9 111.56(12) . . ?
C11 C10 H21 109.3 . . ?
C9 C10 H21 109.3 . . ?
C11 C10 H20 109.3 . . ?
C9 C10 H20 109.3 . . ?
H21 C10 H20 108.0 . . ?
C12 C11 C10 111.11(13) . . ?
C12 C11 H19 109.4 . . ?
C10 C11 H19 109.4 . . ?
C12 C11 H12 109.4 . . ?
C10 C11 H12 109.4 . . ?
H19 C11 H12 108.0 . . ?
C11 C12 C13 110.40(13) . . ?
C11 C12 H18 109.6 . . ?
C13 C12 H18 109.6 . . ?
C11 C12 H17 109.6 . . ?
C13 C12 H17 109.6 . . ?
H18 C12 H17 108.1 . . ?
C14 C13 C12 110.40(12) . . ?
C14 C13 H13 109.6 . . ?
C12 C13 H13 109.6 . . ?
C14 C13 H14 109.6 . . ?
C12 C13 H14 109.6 . . ?
H13 C13 H14 108.1 . . ?
C13 C14 C9 112.12(13) . . ?
C13 C14 H15 109.2 . . ?
C9 C14 H15 109.2 . . ?
C13 C14 H16 109.2 . . ?
C9 C14 H16 109.2 . . ?
H15 C14 H16 107.9 . . ?
C16 C15 C20 117.77(12) . . ?
C16 C15 Sn1 125.49(10) . . ?
C20 C15 Sn1 115.08(10) . . ?
C17 C16 C15 120.42(13) . . ?
C17 C16 C36 117.76(12) . . ?
C15 C16 C36 121.75(12) . . ?
C18 C17 C16 121.01(13) . . ?
C18 C17 H49 119.5 . . ?
C16 C17 H49 119.5 . . ?
C17 C18 C19 119.42(13) . . ?
C17 C18 H48 120.3 . . ?
C19 C18 H48 120.3 . . ?
C18 C19 C20 120.50(13) . . ?
C18 C19 H47 119.7 . . ?
C20 C19 H47 119.7 . . ?
C19 C20 C15 120.87(13) . . ?
C19 C20 C21 119.46(12) . . ?
C15 C20 C21 119.56(12) . . ?
C22 C21 C32 119.13(13) . . ?
C22 C21 C20 121.38(12) . . ?
C32 C21 C20 119.49(12) . . ?
C26 C22 C21 119.37(13) . . ?
C26 C22 C23 119.05(13) . . ?
C21 C22 C23 121.16(12) . . ?
C22 C23 C25 114.54(12) . . ?
C22 C23 C24 108.34(12) . . ?
C25 C23 C24 109.75(12) . . ?
C22 C23 H24 108.0 . . ?
C25 C23 H24 108.0 . . ?
C24 C23 H24 108.0 . . ?
C23 C24 H25 109.5 . . ?
C23 C24 H27 109.5 . . ?
H25 C24 H27 109.5 . . ?
C23 C24 H26 109.5 . . ?
H25 C24 H26 109.5 . . ?
H27 C24 H26 109.5 . . ?
C23 C25 H30 109.5 . . ?
C23 C25 H29 109.5 . . ?
H30 C25 H29 109.5 . . ?
C23 C25 H28 109.5 . . ?
H30 C25 H28 109.5 . . ?
H29 C25 H28 109.5 . . ?
C27 C26 C22 122.06(13) . . ?
C27 C26 H46 119.0 . . ?
C22 C26 H46 119.0 . . ?
C26 C27 C31 117.80(13) . . ?
C26 C27 C28 122.69(13) . . ?
C31 C27 C28 119.41(13) . . ?
C27 C28 C29 113.97(13) . . ?
C27 C28 C30 109.96(13) . . ?
C29 C28 C30 110.95(14) . . ?
C27 C28 H34 107.2 . . ?
C29 C28 H34 107.2 . . ?
C30 C28 H34 107.2 . . ?
C28 C29 H33 109.5 . . ?
C28 C29 H31 109.5 . . ?
H33 C29 H31 109.5 . . ?
C28 C29 H32 109.5 . . ?
H33 C29 H32 109.5 . . ?
H31 C29 H32 109.5 . . ?
C28 C30 H35 109.5 . . ?
C28 C30 H37 109.5 . . ?
H35 C30 H37 109.5 . . ?
C28 C30 H36 109.5 . . ?
H35 C30 H36 109.5 . . ?
H37 C30 H36 109.5 . . ?
C27 C31 C32 122.44(13) . . ?
C27 C31 H45 118.8 . . ?
C32 C31 H45 118.8 . . ?
C31 C32 C21 119.10(13) . . ?
C31 C32 C33 118.67(12) . . ?
C21 C32 C33 122.17(13) . . ?
C32 C33 C34 113.07(13) . . ?
C32 C33 C35 109.73(12) . . ?
C34 C33 C35 110.55(13) . . ?
C32 C33 H44 107.8 . . ?
C34 C33 H44 107.8 . . ?
C35 C33 H44 107.8 . . ?
C33 C34 H39 109.5 . . ?
C33 C34 H38 109.5 . . ?
H39 C34 H38 109.5 . . ?
C33 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
H38 C34 H40 109.5 . . ?
C33 C35 H41 109.5 . . ?
C33 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C33 C35 H43 109.5 . . ?
H41 C35 H43 109.5 . . ?
H42 C35 H43 109.5 . . ?
C37 C36 C41 119.93(13) . . ?
C37 C36 C16 121.18(12) . . ?
C41 C36 C16 118.80(12) . . ?
C38 C37 C36 118.90(13) . . ?
C38 C37 C48 119.65(12) . . ?
C36 C37 C48 121.32(12) . . ?
C39 C38 C37 122.23(13) . . ?
C39 C38 H50 118.9 . . ?
C37 C38 H50 118.9 . . ?
C38 C39 C40 117.88(13) . . ?
C38 C39 C45 119.55(13) . . ?
C40 C39 C45 122.53(13) . . ?
C39 C40 C41 121.93(14) . . ?
C39 C40 H58 119.0 . . ?
C41 C40 H58 119.0 . . ?
C40 C41 C36 119.08(13) . . ?
C40 C41 C42 119.89(13) . . ?
C36 C41 C42 121.00(13) . . ?
C43 C42 C44 111.04(14) . . ?
C43 C42 C41 111.51(16) . . ?
C44 C42 C41 112.20(13) . . ?
C43 C42 H51 107.3 . . ?
C44 C42 H51 107.3 . . ?
C41 C42 H51 107.3 . . ?
C42 C43 H54 109.5 . . ?
C42 C43 H53 109.5 . . ?
H54 C43 H53 109.5 . . ?
C42 C43 H52 109.5 . . ?
H54 C43 H52 109.5 . . ?
H53 C43 H52 109.5 . . ?
C42 C44 H55 109.5 . . ?
C42 C44 H56 109.5 . . ?
H55 C44 H56 109.5 . . ?
C42 C44 H57 109.5 . . ?
H55 C44 H57 109.5 . . ?
H56 C44 H57 109.5 . . ?
C39 C45 C46 113.59(13) . . ?
C39 C45 C47 110.49(13) . . ?
C46 C45 C47 110.73(14) . . ?
C39 C45 H59 107.2 . . ?
C46 C45 H59 107.2 . . ?
C47 C45 H59 107.2 . . ?
C45 C46 H62 109.5 . . ?
C45 C46 H61 109.5 . . ?
H62 C46 H61 109.5 . . ?
C45 C46 H60 109.5 . . ?
H62 C46 H60 109.5 . . ?
H61 C46 H60 109.5 . . ?
C45 C47 H64 109.5 . . ?
C45 C47 H65 109.5 . . ?
H64 C47 H65 109.5 . . ?
C45 C47 H63 109.5 . . ?
H64 C47 H63 109.5 . . ?
H65 C47 H63 109.5 . . ?
C37 C48 C49 113.34(12) . . ?
C37 C48 C50 109.95(12) . . ?
C49 C48 C50 109.78(13) . . ?
C37 C48 H72 107.9 . . ?
C49 C48 H72 107.9 . . ?
C50 C48 H72 107.9 . . ?
C48 C49 H68 109.5 . . ?
C48 C49 H67 109.5 . . ?
H68 C49 H67 109.5 . . ?
C48 C49 H66 109.5 . . ?
H68 C49 H66 109.5 . . ?
H67 C49 H66 109.5 . . ?
C48 C50 H69 109.5 . . ?
C48 C50 H70 109.5 . . ?
H69 C50 H70 109.5 . . ?
C48 C50 H71 109.5 . . ?
H69 C50 H71 109.5 . . ?
H70 C50 H71 109.5 . . ?

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
C7 N1 C1 C2 -80.59(17) . . . . ?
Sn1 N1 C1 C2 59.32(18) . . . . ?
C7 N1 C1 C6 44.76(19) . . . . ?
Sn1 N1 C1 C6 -175.34(11) . . . . ?
N1 C1 C2 C3 -176.90(13) . . . . ?
C6 C1 C2 C3 56.13(18) . . . . ?
C1 C2 C3 C4 -54.9(2) . . . . ?
C2 C3 C4 C5 55.1(2) . . . . ?
C3 C4 C5 C6 -56.9(2) . . . . ?
C4 C5 C6 C1 58.03(19) . . . . ?
N1 C1 C6 C5 176.39(13) . . . . ?
C2 C1 C6 C5 -57.50(17) . . . . ?
C1 N1 C7 N2 170.91(13) . . . . ?
Sn1 N1 C7 N2 16.02(13) . . . . ?
C1 N1 C7 Sn1 154.89(15) . . . . ?
N1 C7 N2 C9 -170.04(13) . . . . ?
Sn1 C7 N2 C9 -154.12(15) . . . . ?
N1 C7 N2 Sn1 -15.92(13) . . . . ?
C7 N2 C9 C14 128.94(15) . . . . ?
Sn1 N2 C9 C14 -11.16(19) . . . . ?
C7 N2 C9 C10 5.5(2) . . . . ?
Sn1 N2 C9 C10 -134.60(12) . . . . ?
N2 C9 C10 C11 175.11(13) . . . . ?
C14 C9 C10 C11 53.28(17) . . . . ?
C9 C10 C11 C12 -55.75(17) . . . . ?
C10 C11 C12 C13 57.73(17) . . . . ?
C11 C12 C13 C14 -57.72(18) . . . . ?
C12 C13 C14 C9 56.35(18) . . . . ?
N2 C9 C14 C13 -179.20(12) . . . . ?
C10 C9 C14 C13 -53.99(17) . . . . ?
C20 C15 C16 C17 -0.92(19) . . . . ?
Sn1 C15 C16 C17 163.58(10) . . . . ?
C20 C15 C16 C36 175.96(12) . . . . ?
Sn1 C15 C16 C36 -19.54(18) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C36 C16 C17 C18 -176.81(13) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 -1.0(2) . . . . ?
C18 C19 C20 C15 0.3(2) . . . . ?
C18 C19 C20 C21 176.49(13) . . . . ?
C16 C15 C20 C19 0.7(2) . . . . ?
Sn1 C15 C20 C19 -165.42(10) . . . . ?
C16 C15 C20 C21 -175.51(12) . . . . ?
Sn1 C15 C20 C21 18.39(16) . . . . ?
C19 C20 C21 C22 104.90(16) . . . . ?
C15 C20 C21 C22 -78.86(17) . . . . ?
C19 C20 C21 C32 -75.22(17) . . . . ?
C15 C20 C21 C32 101.03(16) . . . . ?
C32 C21 C22 C26 -3.5(2) . . . . ?
C20 C21 C22 C26 176.33(13) . . . . ?
C32 C21 C22 C23 168.98(12) . . . . ?
C20 C21 C22 C23 -11.1(2) . . . . ?
C26 C22 C23 C25 -37.87(18) . . . . ?
C21 C22 C23 C25 149.58(13) . . . . ?
C26 C22 C23 C24 85.01(16) . . . . ?
C21 C22 C23 C24 -87.55(16) . . . . ?
C21 C22 C26 C27 1.7(2) . . . . ?
C23 C22 C26 C27 -170.95(13) . . . . ?
C22 C26 C27 C31 1.0(2) . . . . ?
C22 C26 C27 C28 177.41(14) . . . . ?
C26 C27 C28 C29 28.3(2) . . . . ?
C31 C27 C28 C29 -155.40(15) . . . . ?
C26 C27 C28 C30 -97.03(17) . . . . ?
C31 C27 C28 C30 79.30(17) . . . . ?
C26 C27 C31 C32 -2.0(2) . . . . ?
C28 C27 C31 C32 -178.50(14) . . . . ?
C27 C31 C32 C21 0.2(2) . . . . ?
C27 C31 C32 C33 177.39(14) . . . . ?
C22 C21 C32 C31 2.6(2) . . . . ?
C20 C21 C32 C31 -177.26(13) . . . . ?
C22 C21 C32 C33 -174.50(13) . . . . ?
C20 C21 C32 C33 5.6(2) . . . . ?
C31 C32 C33 C34 59.96(18) . . . . ?
C21 C32 C33 C34 -122.90(15) . . . . ?
C31 C32 C33 C35 -63.97(18) . . . . ?
C21 C32 C33 C35 113.17(15) . . . . ?
C17 C16 C36 C37 -88.69(17) . . . . ?
C15 C16 C36 C37 94.34(17) . . . . ?
C17 C16 C36 C41 87.78(17) . . . . ?
C15 C16 C36 C41 -89.18(17) . . . . ?
C41 C36 C37 C38 2.3(2) . . . . ?
C16 C36 C37 C38 178.69(13) . . . . ?
C41 C36 C37 C48 -173.52(14) . . . . ?
C16 C36 C37 C48 2.9(2) . . . . ?
C36 C37 C38 C39 -0.5(2) . . . . ?
C48 C37 C38 C39 175.35(13) . . . . ?
C37 C38 C39 C40 -1.0(2) . . . . ?
C37 C38 C39 C45 -178.64(14) . . . . ?
C38 C39 C40 C41 0.8(2) . . . . ?
C45 C39 C40 C41 178.33(15) . . . . ?
C39 C40 C41 C36 1.0(2) . . . . ?
C39 C40 C41 C42 -176.75(15) . . . . ?
C37 C36 C41 C40 -2.5(2) . . . . ?
C16 C36 C41 C40 -178.99(14) . . . . ?
C37 C36 C41 C42 175.21(15) . . . . ?
C16 C36 C41 C42 -1.3(2) . . . . ?
C40 C41 C42 C43 -79.6(2) . . . . ?
C36 C41 C42 C43 102.75(19) . . . . ?
C40 C41 C42 C44 45.7(2) . . . . ?
C36 C41 C42 C44 -131.97(16) . . . . ?
C38 C39 C45 C46 -146.34(15) . . . . ?
C40 C39 C45 C46 36.1(2) . . . . ?
C38 C39 C45 C47 88.52(18) . . . . ?
C40 C39 C45 C47 -88.99(18) . . . . ?
C38 C37 C48 C49 47.28(19) . . . . ?
C36 C37 C48 C49 -136.98(15) . . . . ?
C38 C37 C48 C50 -76.00(17) . . . . ?
C36 C37 C48 C50 99.74(16) . . . . ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.059



