# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

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

data_SnPTyrOH
_database_code_depnum_ccdc_archive 'CCDC 1813181'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
trans-di(N-acetyl-L-tyrosinato)[5,10,15,20-tetraphenylporphyrinato]-tin(IV)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H46 N6 O8 Sn, 2 (C3 H6 O), 2 (C4 H10 O)'
_chemical_formula_sum            'C80 H84 N6 O12 Sn'
_chemical_formula_weight         1440.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6522 1.3922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.756(2)
_cell_length_b                   13.413(3)
_cell_length_c                   14.922(3)
_cell_angle_alpha                112.87(3)
_cell_angle_beta                 100.33(3)
_cell_angle_gamma                94.47(3)
_cell_volume                     1746.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5264
_cell_measurement_theta_min      1.498
_cell_measurement_theta_max      30.972

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700


_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37846
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.498
_diffrn_reflns_theta_max         30.972
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             19922
_reflns_number_gt                19635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.771
_reflns_Friedel_fraction_full    0.865

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


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl and hydroxyl groups). Anisotropic 
thermal motion modeling has been applied to all atoms with full occupancy. 
Geometric restrains (SAME, FLAT) have been used for acetone moieties. 
Disordered solvent molecules have been found in crystal voids. Electron density 
contribution that couldn't be modelled have been removed with Platon SQUEEZE 
routine. Estimated contribution of these solvent molecules have been included 
in the reported crystal properties.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+0.6076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8665 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         19922
_refine_ls_number_parameters     738
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.018
_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
C_4 C 0.2885(5) 0.6904(4) 1.0825(3) 0.0428(8) Uani 1 1 d . . . . .
O_4 O 0.2107(5) 0.7567(4) 1.0769(3) 0.0484(9) Uani 1 1 d . . . . .
CH3_4 C 0.2890(10) 0.6435(6) 1.1600(5) 0.076(2) Uani 1 1 d . . . . .
HH3A_4 H 0.323542 0.702437 1.226931 0.114 Uiso 1 1 calc R U . . .
HH3B_4 H 0.350987 0.587902 1.149563 0.114 Uiso 1 1 calc R U . . .
HH3C_4 H 0.192861 0.609947 1.153510 0.114 Uiso 1 1 calc R U . . .
C_6 C 0.6901(4) 0.2661(3) 0.2312(3) 0.0374(7) Uani 1 1 d . . . . .
O_6 O 0.7856(4) 0.3360(4) 0.2371(3) 0.0539(11) Uani 1 1 d . . . . .
CH3_6 C 0.6759(6) 0.1466(4) 0.1624(4) 0.0519(10) Uani 1 1 d . . . . .
HH3A_6 H 0.578472 0.119598 0.122956 0.078 Uiso 1 1 calc R U . . .
HH3B_6 H 0.699727 0.104189 0.202017 0.078 Uiso 1 1 calc R U . . .
HH3C_6 H 0.740192 0.138355 0.117391 0.078 Uiso 1 1 calc R U . . .
N_3 N 0.3785(4) 0.6589(3) 1.0233(2) 0.0352(6) Uani 1 1 d . . . . .
H0_3 H 0.433461 0.612428 1.030843 0.042 Uiso 1 1 calc R U . . .
CA_3 C 0.3889(6) 0.6995(4) 0.9457(4) 0.0311(9) Uani 1 1 d . . . . .
HA_3 H 0.291932 0.705975 0.914944 0.037 Uiso 1 1 calc R U . . .
CB_3 C 0.4821(4) 0.8133(3) 0.9903(3) 0.0344(7) Uani 1 1 d . . . . .
HB1_3 H 0.488775 0.836824 0.935792 0.041 Uiso 1 1 calc R U . . .
HB2_3 H 0.436073 0.866840 1.037261 0.041 Uiso 1 1 calc R U . . .
OH_3 O 1.0306(5) 0.8145(5) 1.1973(3) 0.0489(10) Uani 1 1 d . . . . .
HH_3 H 1.088792 0.808908 1.161086 0.073 Uiso 1 1 calc R U . . .
CG_3 C 0.63130(19) 0.8156(2) 1.04547(15) 0.0324(6) Uani 1 1 d G . . . .
CD1_3 C 0.7338(2) 0.7788(2) 0.99224(11) 0.0359(7) Uani 1 1 d G . . . .
HD1_3 H 0.712096 0.754148 0.921638 0.043 Uiso 1 1 calc R U . . .
CE1_3 C 0.8681(2) 0.7781(2) 1.04232(15) 0.0382(7) Uani 1 1 d G . . . .
HE1_3 H 0.938209 0.752926 1.005937 0.046 Uiso 1 1 calc R U . . .
CZ_3 C 0.8999(2) 0.8141(3) 1.14562(16) 0.0383(9) Uani 1 1 d G . . . .
CE2_3 C 0.7974(3) 0.8509(2) 1.19885(11) 0.0388(8) Uani 1 1 d G . . . .
HE2_3 H 0.819135 0.875533 1.269457 0.047 Uiso 1 1 calc R U . . .
CD2_3 C 0.6631(2) 0.8516(2) 1.14878(14) 0.0347(6) Uani 1 1 d G . . . .
HD2_3 H 0.593021 0.876756 1.185160 0.042 Uiso 1 1 calc R U . . .
C_3 C 0.4472(3) 0.6152(3) 0.8646(2) 0.0280(5) Uani 1 1 d . . . . .
O_3 O 0.5062(3) 0.5445(2) 0.8792(2) 0.0389(5) Uani 1 1 d . . . . .
OXT_3 O 0.4274(4) 0.6327(3) 0.7835(2) 0.0317(6) Uani 1 1 d . . . . .
N_5 N 0.5958(3) 0.2929(2) 0.2883(2) 0.0324(5) Uani 1 1 d . . . . .
H0_5 H 0.530711 0.241323 0.284722 0.039 Uiso 1 1 calc R U . . .
CA_5 C 0.5998(5) 0.4062(4) 0.3563(4) 0.0290(9) Uani 1 1 d . . . . .
HA_5 H 0.700933 0.441564 0.385125 0.035 Uiso 1 1 calc R U . . .
CB_5 C 0.5262(4) 0.4717(3) 0.3033(2) 0.0304(6) Uani 1 1 d . . . . .
HB1_5 H 0.531396 0.547666 0.352809 0.036 Uiso 1 1 calc R U . . .
HB2_5 H 0.577647 0.475233 0.252816 0.036 Uiso 1 1 calc R U . . .
OH_5 O -0.0472(4) 0.2867(4) 0.1096(3) 0.0480(10) Uani 1 1 d . . . . .
HH_5 H -0.100643 0.311146 0.148651 0.072 Uiso 1 1 calc R U . . .
CG_5 C 0.37119(17) 0.42277(17) 0.25161(14) 0.0269(5) Uani 1 1 d G . . . .
CD1_5 C 0.2662(2) 0.45450(18) 0.30378(12) 0.0350(7) Uani 1 1 d G . . . .
HD1_5 H 0.290638 0.506709 0.371334 0.042 Uiso 1 1 calc R U . . .
CE1_5 C 0.12557(19) 0.4098(2) 0.25712(15) 0.0354(7) Uani 1 1 d G . . . .
HE1_5 H 0.053839 0.431519 0.292774 0.042 Uiso 1 1 calc R U . . .
CZ_5 C 0.08986(17) 0.3334(2) 0.15827(16) 0.0335(8) Uani 1 1 d G . . . .
CE2_5 C 0.1948(2) 0.30171(19) 0.10610(12) 0.0331(7) Uani 1 1 d G . . . .
HE2_5 H 0.170407 0.249494 0.038547 0.040 Uiso 1 1 calc R U . . .
CD2_5 C 0.33548(19) 0.34637(18) 0.15276(13) 0.0288(5) Uani 1 1 d G . . . .
HD2_5 H 0.407208 0.324682 0.117105 0.035 Uiso 1 1 calc R U . . .
C_5 C 0.5326(3) 0.4055(3) 0.4429(2) 0.0277(5) Uani 1 1 d . . . . .
O_5 O 0.4716(3) 0.3224(2) 0.44022(19) 0.0368(5) Uani 1 1 d . . . . .
OXT_5 O 0.5518(3) 0.5050(2) 0.5131(2) 0.0281(6) Uani 1 1 d . . . . .
Sn_1 Sn 0.48825(2) 0.55444(2) 0.64919(2) 0.02550(5) Uani 1 1 d . . . . .
CBT_2 C 0.1895(5) 0.1132(4) 0.4663(3) 0.061(2) Uani 1 1 d G . . . .
HBT_2 H 0.210853 0.135422 0.416534 0.074 Uiso 1 1 calc DR U . . .
CBU_2 C 0.1168(6) 0.0086(3) 0.4389(4) 0.098(4) Uani 1 1 d G . . . .
HBU_2 H 0.088476 -0.040571 0.370432 0.117 Uiso 1 1 calc R U . . .
CBV_2 C 0.0856(6) -0.0240(3) 0.5118(6) 0.104(5) Uani 1 1 d G . . . .
HBV_2 H 0.035943 -0.095415 0.493047 0.125 Uiso 1 1 calc R U . . .
CBW_2 C 0.1271(6) 0.0480(4) 0.6120(5) 0.107(4) Uani 1 1 d G . . . .
HBW_2 H 0.105786 0.025733 0.661763 0.128 Uiso 1 1 calc R U . . .
CBX_2 C 0.1998(5) 0.1525(4) 0.6394(3) 0.0599(17) Uani 1 1 d G . . . .
HBX_2 H 0.228164 0.201726 0.707868 0.072 Uiso 1 1 calc R U . . .
CAY_2 C 0.2310(4) 0.1851(2) 0.5665(3) 0.0425(13) Uani 1 1 d G . . . .
CAX_2 C 0.3084(6) 0.2978(4) 0.5936(4) 0.0325(10) Uani 1 1 d . . . . .
CAZ_2 C 0.4502(6) 0.3231(4) 0.6435(4) 0.0294(9) Uani 1 1 d . . . . .
CBA_2 C 0.5259(7) 0.2465(5) 0.6674(4) 0.0409(12) Uani 1 1 d . . . . .
HBA_2 H 0.487943 0.173389 0.653985 0.049 Uiso 1 1 calc R U . . .
CBB_2 C 0.6662(7) 0.2977(5) 0.7142(4) 0.0392(12) Uani 1 1 d . . . . .
HBB_2 H 0.740568 0.266838 0.738837 0.047 Uiso 1 1 calc R U . . .
CBC_2 C 0.6745(6) 0.4084(5) 0.7171(4) 0.0333(10) Uani 1 1 d . . . . .
NBD_2 N 0.5402(5) 0.4174(4) 0.6714(3) 0.0307(9) Uani 1 1 d . . . . .
CAV_2 C 0.2297(6) 0.3673(4) 0.5629(4) 0.0334(11) Uani 1 1 d . . . . .
NAW_2 N 0.2818(5) 0.4740(4) 0.5806(3) 0.0270(8) Uani 1 1 d . . . . .
CAU_2 C 0.0830(5) 0.3410(5) 0.5078(4) 0.0350(11) Uani 1 1 d . . . . .
HAU_2 H 0.020812 0.273905 0.486465 0.042 Uiso 1 1 calc R U . . .
CAT_2 C 0.0524(5) 0.4312(4) 0.4930(4) 0.0323(10) Uani 1 1 d . . . . .
HAT_2 H -0.035830 0.436959 0.457766 0.039 Uiso 1 1 calc R U . . .
CAS_2 C 0.1740(5) 0.5173(4) 0.5386(4) 0.0278(9) Uani 1 1 d . . . . .
CAQ_2 C 0.1840(5) 0.6217(4) 0.5392(3) 0.0276(9) Uani 1 1 d . . . . .
CAR_2 C 0.0555(3) 0.6500(3) 0.4877(2) 0.0324(10) Uani 1 1 d G . . . .
CBO_2 C -0.0667(4) 0.6554(3) 0.5239(2) 0.0368(10) Uani 1 1 d G . . . .
HBO_2 H -0.068824 0.642104 0.581704 0.044 Uiso 1 1 calc R U . . .
CBP_2 C -0.1859(3) 0.6801(3) 0.4753(3) 0.0396(11) Uani 1 1 d G . . . .
HBP_2 H -0.269451 0.683802 0.499991 0.048 Uiso 1 1 calc R U . . .
CBQ_2 C -0.1828(3) 0.6995(3) 0.3907(2) 0.0376(11) Uani 1 1 d G . . . .
HBQ_2 H -0.264262 0.716462 0.357489 0.045 Uiso 1 1 calc R U . . .
CBR_2 C -0.0606(4) 0.6942(3) 0.3546(2) 0.0406(10) Uani 1 1 d G . . . .
HBR_2 H -0.058445 0.707425 0.296700 0.049 Uiso 1 1 calc R U . . .
CBS_2 C 0.0586(3) 0.6694(3) 0.4031(2) 0.0357(9) Uani 1 1 d G . . . .
HBS_2 H 0.142184 0.665728 0.378413 0.043 Uiso 1 1 calc R U . . .
CAO_2 C 0.3096(6) 0.7034(4) 0.5814(4) 0.0303(10) Uani 1 1 d . . . . .
NAP_2 N 0.4379(5) 0.6920(4) 0.6245(3) 0.0282(8) Uani 1 1 d . . . . .
CAN_2 C 0.3156(7) 0.8121(5) 0.5863(5) 0.0470(15) Uani 1 1 d . . . . .
HAN_2 H 0.239098 0.840728 0.561039 0.056 Uiso 1 1 calc R U . . .
CAM_2 C 0.4477(7) 0.8678(5) 0.6328(5) 0.0474(15) Uani 1 1 d . . . . .
HAM_2 H 0.482485 0.941210 0.645058 0.057 Uiso 1 1 calc R U . . .
CAL_2 C 0.5244(7) 0.7927(5) 0.6596(4) 0.0356(11) Uani 1 1 d . . . . .
CAJ_2 C 0.6699(6) 0.8140(4) 0.7102(4) 0.0323(10) Uani 1 1 d . . . . .
CAK_2 C 0.7446(5) 0.9289(2) 0.7403(3) 0.0445(13) Uani 1 1 d G . . . .
CBE_2 C 0.7654(5) 0.9649(3) 0.6674(3) 0.0501(13) Uani 1 1 d G . . . .
HBE_2 H 0.729566 0.918205 0.598773 0.060 Uiso 1 1 calc R U . . .
CBF_2 C 0.8387(5) 1.0693(3) 0.6949(4) 0.068(2) Uani 1 1 d G . . . .
HBF_2 H 0.852888 1.093945 0.645093 0.082 Uiso 1 1 calc R U . . .
CBG_2 C 0.8911(5) 1.1376(3) 0.7954(5) 0.088(4) Uani 1 1 d G . . . .
HBG_2 H 0.941176 1.208985 0.814165 0.106 Uiso 1 1 calc R U . . .
CBH_2 C 0.8703(5) 1.1016(3) 0.8683(3) 0.088(4) Uani 1 1 d G . . . .
HBH_2 H 0.906142 1.148285 0.936918 0.105 Uiso 1 1 calc R U . . .
CBI_2 C 0.7970(5) 0.9972(4) 0.8408(3) 0.070(2) Uani 1 1 d G . . . .
HBI_2 H 0.782820 0.972546 0.890599 0.085 Uiso 1 1 calc R U . . .
CAI_2 C 0.7469(5) 0.7397(4) 0.7345(3) 0.0283(9) Uani 1 1 d . . . . .
NAF_2 N 0.6979(5) 0.6343(4) 0.7174(3) 0.0294(9) Uani 1 1 d . . . . .
CAH_2 C 0.8915(6) 0.7633(4) 0.7824(4) 0.0348(11) Uani 1 1 d . . . . .
HAH_2 H 0.951881 0.830834 0.801965 0.042 Uiso 1 1 calc R U . . .
CAG_2 C 0.9311(6) 0.6735(5) 0.7961(4) 0.0343(10) Uani 1 1 d . . . . .
HAG_2 H 1.021731 0.665772 0.826249 0.041 Uiso 1 1 calc R U . . .
CAE_2 C 0.8036(6) 0.5931(4) 0.7545(3) 0.0307(10) Uani 1 1 d . . . . .
CAC_2 C 0.7930(6) 0.4869(5) 0.7551(4) 0.0340(11) Uani 1 1 d . . . . .
CAD_2 C 0.9232(3) 0.4610(3) 0.8069(2) 0.0320(10) Uani 1 1 d G . . . .
CBJ_2 C 1.0412(4) 0.4431(3) 0.7662(2) 0.0383(10) Uani 1 1 d G . . . .
HBJ_2 H 1.040976 0.447202 0.704030 0.046 Uiso 1 1 calc R U . . .
CBK_2 C 1.1595(3) 0.4192(3) 0.8164(3) 0.0401(11) Uani 1 1 d G . . . .
HBK_2 H 1.240183 0.406942 0.788617 0.048 Uiso 1 1 calc R U . . .
CBL_2 C 1.1599(3) 0.4132(4) 0.9074(3) 0.0480(15) Uani 1 1 d G . . . .
HBL_2 H 1.240780 0.396826 0.941737 0.058 Uiso 1 1 calc R U . . .
CBM_2 C 1.0419(4) 0.4311(4) 0.9481(2) 0.0502(13) Uani 1 1 d G . . . .
HBM_2 H 1.042170 0.426970 1.010271 0.060 Uiso 1 1 calc R U . . .
CBN_2 C 0.9236(3) 0.4550(4) 0.8979(3) 0.0419(11) Uani 1 1 d G . . . .
HBN_2 H 0.842961 0.467230 0.925685 0.050 Uiso 1 1 calc R U . . .
O_12 O 0.4982(8) 0.4709(7) 0.0554(6) 0.112(2) Uani 1 1 d D . . . .
C_12 C 0.6179(8) 0.4512(5) 0.0481(4) 0.0656(15) Uani 1 1 d D . . . .
C2_12 C 0.6266(9) 0.3442(7) -0.0245(6) 0.087(2) Uani 1 1 d D . . . .
H2A_12 H 0.551141 0.290066 -0.026774 0.131 Uiso 1 1 calc R U . . .
H2B_12 H 0.718469 0.324251 -0.005616 0.131 Uiso 1 1 calc R U . . .
H2C_12 H 0.616147 0.345790 -0.090522 0.131 Uiso 1 1 calc R U . . .
C1_12 C 0.7389(13) 0.5318(10) 0.1082(8) 0.127(4) Uani 1 1 d D . . . .
H1A_12 H 0.795801 0.545441 0.065064 0.190 Uiso 1 1 calc R U . . .
H1B_12 H 0.795476 0.505197 0.152910 0.190 Uiso 1 1 calc R U . . .
H1C_12 H 0.708538 0.600008 0.147939 0.190 Uiso 1 1 calc R U . . .
O_11 O 0.3368(9) 0.0745(8) 0.1515(13) 0.240(9) Uani 1 1 d D . . . .
C_11 C 0.2104(10) 0.0641(6) 0.1404(9) 0.105(3) Uani 1 1 d D . . . .
C2_11 C 0.125(3) -0.0013(10) 0.0372(15) 0.266(15) Uani 1 1 d D . . . .
H2A_11 H 0.175839 0.007633 -0.010882 0.399 Uiso 1 1 calc R U . . .
H2B_11 H 0.034069 0.024113 0.029188 0.399 Uiso 1 1 calc R U . . .
H2C_11 H 0.109123 -0.078929 0.025363 0.399 Uiso 1 1 calc R U . . .
C1_11 C 0.137(2) 0.1114(10) 0.2212(11) 0.173(8) Uani 1 1 d D . . . .
H1A_11 H 0.154839 0.075862 0.267457 0.259 Uiso 1 1 calc DR U . . .
H1B_11 H 0.035729 0.099845 0.193009 0.259 Uiso 1 1 calc R U . . .
H1C_11 H 0.172826 0.190243 0.257085 0.259 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
C_4 O_4 1.230(6) . ?
C_4 N_3 1.332(5) . ?
C_4 CH3_4 1.515(6) . ?
CH3_4 HH3A_4 0.9800 . ?
CH3_4 HH3B_4 0.9800 . ?
CH3_4 HH3C_4 0.9800 . ?
C_6 O_6 1.235(6) . ?
C_6 N_5 1.340(5) . ?
C_6 CH3_6 1.510(6) . ?
CH3_6 HH3A_6 0.9800 . ?
CH3_6 HH3B_6 0.9800 . ?
CH3_6 HH3C_6 0.9800 . ?
N_3 CA_3 1.475(6) . ?
N_3 H0_3 0.8800 . ?
CA_3 C_3 1.534(6) . ?
CA_3 CB_3 1.542(6) . ?
CA_3 HA_3 1.0000 . ?
CB_3 CG_3 1.530(4) . ?
CB_3 HB1_3 0.9900 . ?
CB_3 HB2_3 0.9900 . ?
OH_3 CZ_3 1.365(5) . ?
OH_3 HH_3 0.8400 . ?
CG_3 CD1_3 1.3900 . ?
CG_3 CD2_3 1.3900 . ?
CD1_3 CE1_3 1.3900 . ?
CD1_3 HD1_3 0.9500 . ?
CE1_3 CZ_3 1.3900 . ?
CE1_3 HE1_3 0.9500 . ?
CZ_3 CE2_3 1.3900 . ?
CE2_3 CD2_3 1.3900 . ?
CE2_3 HE2_3 0.9500 . ?
CD2_3 HD2_3 0.9500 . ?
C_3 O_3 1.217(4) . ?
C_3 OXT_3 1.303(4) . ?
OXT_3 Sn_1 2.089(3) . ?
N_5 CA_5 1.455(6) . ?
N_5 H0_5 0.8800 . ?
CA_5 CB_5 1.532(6) . ?
CA_5 C_5 1.553(6) . ?
CA_5 HA_5 1.0000 . ?
CB_5 CG_5 1.532(4) . ?
CB_5 HB1_5 0.9900 . ?
CB_5 HB2_5 0.9900 . ?
OH_5 CZ_5 1.370(4) . ?
OH_5 HH_5 0.8400 . ?
CG_5 CD1_5 1.3900 . ?
CG_5 CD2_5 1.3900 . ?
CD1_5 CE1_5 1.3900 . ?
CD1_5 HD1_5 0.9500 . ?
CE1_5 CZ_5 1.3900 . ?
CE1_5 HE1_5 0.9500 . ?
CZ_5 CE2_5 1.3900 . ?
CE2_5 CD2_5 1.3900 . ?
CE2_5 HE2_5 0.9500 . ?
CD2_5 HD2_5 0.9500 . ?
C_5 O_5 1.205(4) . ?
C_5 OXT_5 1.310(4) . ?
OXT_5 Sn_1 2.102(3) . ?
Sn_1 NBD_2 2.075(5) . ?
Sn_1 NAW_2 2.082(5) . ?
Sn_1 NAP_2 2.094(4) . ?
Sn_1 NAF_2 2.106(5) . ?
CBT_2 CBU_2 1.3900 . ?
CBT_2 CAY_2 1.3900 . ?
CBT_2 HBT_2 0.9500 . ?
CBU_2 CBV_2 1.3900 . ?
CBU_2 HBU_2 0.9500 . ?
CBV_2 CBW_2 1.3900 . ?
CBV_2 HBV_2 0.9500 . ?
CBW_2 CBX_2 1.3900 . ?
CBW_2 HBW_2 0.9500 . ?
CBX_2 CAY_2 1.3900 . ?
CBX_2 HBX_2 0.9500 . ?
CAY_2 CAX_2 1.502(6) . ?
CAX_2 CAZ_2 1.395(8) . ?
CAX_2 CAV_2 1.408(8) . ?
CAZ_2 NBD_2 1.353(7) . ?
CAZ_2 CBA_2 1.427(8) . ?
CBA_2 CBB_2 1.404(9) . ?
CBA_2 HBA_2 0.9500 . ?
CBB_2 CBC_2 1.465(8) . ?
CBB_2 HBB_2 0.9500 . ?
CBC_2 CAC_2 1.371(9) . ?
CBC_2 NBD_2 1.401(7) . ?
CAV_2 NAW_2 1.386(7) . ?
CAV_2 CAU_2 1.457(8) . ?
NAW_2 CAS_2 1.407(6) . ?
CAU_2 CAT_2 1.358(9) . ?
CAU_2 HAU_2 0.9500 . ?
CAT_2 CAS_2 1.445(7) . ?
CAT_2 HAT_2 0.9500 . ?
CAS_2 CAQ_2 1.393(7) . ?
CAQ_2 CAO_2 1.442(7) . ?
CAQ_2 CAR_2 1.503(6) . ?
CAR_2 CBO_2 1.3900 . ?
CAR_2 CBS_2 1.3900 . ?
CBO_2 CBP_2 1.3900 . ?
CBO_2 HBO_2 0.9500 . ?
CBP_2 CBQ_2 1.3900 . ?
CBP_2 HBP_2 0.9500 . ?
CBQ_2 CBR_2 1.3900 . ?
CBQ_2 HBQ_2 0.9500 . ?
CBR_2 CBS_2 1.3900 . ?
CBR_2 HBR_2 0.9500 . ?
CBS_2 HBS_2 0.9500 . ?
CAO_2 NAP_2 1.350(7) . ?
CAO_2 CAN_2 1.427(7) . ?
NAP_2 CAL_2 1.388(7) . ?
CAN_2 CAM_2 1.352(9) . ?
CAN_2 HAN_2 0.9500 . ?
CAM_2 CAL_2 1.435(8) . ?
CAM_2 HAM_2 0.9500 . ?
CAL_2 CAJ_2 1.432(8) . ?
CAJ_2 CAI_2 1.410(7) . ?
CAJ_2 CAK_2 1.508(6) . ?
CAK_2 CBE_2 1.3900 . ?
CAK_2 CBI_2 1.3900 . ?
CBE_2 CBF_2 1.3900 . ?
CBE_2 HBE_2 0.9500 . ?
CBF_2 CBG_2 1.3900 . ?
CBF_2 HBF_2 0.9500 . ?
CBG_2 CBH_2 1.3900 . ?
CBG_2 HBG_2 0.9500 . ?
CBH_2 CBI_2 1.3900 . ?
CBH_2 HBH_2 0.9500 . ?
CBI_2 HBI_2 0.9500 . ?
CAI_2 NAF_2 1.365(7) . ?
CAI_2 CAH_2 1.412(8) . ?
NAF_2 CAE_2 1.340(7) . ?
CAH_2 CAG_2 1.371(8) . ?
CAH_2 HAH_2 0.9500 . ?
CAG_2 CAE_2 1.445(8) . ?
CAG_2 HAG_2 0.9500 . ?
CAE_2 CAC_2 1.424(8) . ?
CAC_2 CAD_2 1.503(6) . ?
CAD_2 CBJ_2 1.3900 . ?
CAD_2 CBN_2 1.3900 . ?
CBJ_2 CBK_2 1.3900 . ?
CBJ_2 HBJ_2 0.9500 . ?
CBK_2 CBL_2 1.3900 . ?
CBK_2 HBK_2 0.9500 . ?
CBL_2 CBM_2 1.3900 . ?
CBL_2 HBL_2 0.9500 . ?
CBM_2 CBN_2 1.3900 . ?
CBM_2 HBM_2 0.9500 . ?
CBN_2 HBN_2 0.9500 . ?
O_12 C_12 1.231(9) . ?
C_12 C1_12 1.426(12) . ?
C_12 C2_12 1.444(10) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
O_11 C_11 1.204(11) . ?
C_11 C1_11 1.465(14) . ?
C_11 C2_11 1.486(16) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 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
O_4 C_4 N_3 122.0(4) . . ?
O_4 C_4 CH3_4 121.0(5) . . ?
N_3 C_4 CH3_4 117.0(4) . . ?
C_4 CH3_4 HH3A_4 109.5 . . ?
C_4 CH3_4 HH3B_4 109.5 . . ?
HH3A_4 CH3_4 HH3B_4 109.5 . . ?
C_4 CH3_4 HH3C_4 109.5 . . ?
HH3A_4 CH3_4 HH3C_4 109.5 . . ?
HH3B_4 CH3_4 HH3C_4 109.5 . . ?
O_6 C_6 N_5 121.2(4) . . ?
O_6 C_6 CH3_6 122.1(4) . . ?
N_5 C_6 CH3_6 116.7(4) . . ?
C_6 CH3_6 HH3A_6 109.5 . . ?
C_6 CH3_6 HH3B_6 109.5 . . ?
HH3A_6 CH3_6 HH3B_6 109.5 . . ?
C_6 CH3_6 HH3C_6 109.5 . . ?
HH3A_6 CH3_6 HH3C_6 109.5 . . ?
HH3B_6 CH3_6 HH3C_6 109.5 . . ?
C_4 N_3 CA_3 122.1(4) . . ?
C_4 N_3 H0_3 118.9 . . ?
CA_3 N_3 H0_3 118.9 . . ?
N_3 CA_3 C_3 108.5(4) . . ?
N_3 CA_3 CB_3 111.3(4) . . ?
C_3 CA_3 CB_3 111.4(4) . . ?
N_3 CA_3 HA_3 108.6 . . ?
C_3 CA_3 HA_3 108.6 . . ?
CB_3 CA_3 HA_3 108.6 . . ?
CG_3 CB_3 CA_3 113.4(3) . . ?
CG_3 CB_3 HB1_3 108.9 . . ?
CA_3 CB_3 HB1_3 108.9 . . ?
CG_3 CB_3 HB2_3 108.9 . . ?
CA_3 CB_3 HB2_3 108.9 . . ?
HB1_3 CB_3 HB2_3 107.7 . . ?
CZ_3 OH_3 HH_3 109.5 . . ?
CD1_3 CG_3 CD2_3 120.0 . . ?
CD1_3 CG_3 CB_3 120.1(2) . . ?
CD2_3 CG_3 CB_3 119.8(2) . . ?
CE1_3 CD1_3 CG_3 120.0 . . ?
CE1_3 CD1_3 HD1_3 120.0 . . ?
CG_3 CD1_3 HD1_3 120.0 . . ?
CD1_3 CE1_3 CZ_3 120.0 . . ?
CD1_3 CE1_3 HE1_3 120.0 . . ?
CZ_3 CE1_3 HE1_3 120.0 . . ?
OH_3 CZ_3 CE2_3 118.4(2) . . ?
OH_3 CZ_3 CE1_3 121.6(2) . . ?
CE2_3 CZ_3 CE1_3 120.0 . . ?
CD2_3 CE2_3 CZ_3 120.0 . . ?
CD2_3 CE2_3 HE2_3 120.0 . . ?
CZ_3 CE2_3 HE2_3 120.0 . . ?
CE2_3 CD2_3 CG_3 120.0 . . ?
CE2_3 CD2_3 HD2_3 120.0 . . ?
CG_3 CD2_3 HD2_3 120.0 . . ?
O_3 C_3 OXT_3 127.1(3) . . ?
O_3 C_3 CA_3 121.7(3) . . ?
OXT_3 C_3 CA_3 111.1(3) . . ?
C_3 OXT_3 Sn_1 130.9(3) . . ?
C_6 N_5 CA_5 120.7(4) . . ?
C_6 N_5 H0_5 119.6 . . ?
CA_5 N_5 H0_5 119.6 . . ?
N_5 CA_5 CB_5 112.3(4) . . ?
N_5 CA_5 C_5 108.0(4) . . ?
CB_5 CA_5 C_5 111.8(4) . . ?
N_5 CA_5 HA_5 108.2 . . ?
CB_5 CA_5 HA_5 108.2 . . ?
C_5 CA_5 HA_5 108.2 . . ?
CG_5 CB_5 CA_5 113.4(3) . . ?
CG_5 CB_5 HB1_5 108.9 . . ?
CA_5 CB_5 HB1_5 108.9 . . ?
CG_5 CB_5 HB2_5 108.9 . . ?
CA_5 CB_5 HB2_5 108.9 . . ?
HB1_5 CB_5 HB2_5 107.7 . . ?
CZ_5 OH_5 HH_5 109.5 . . ?
CD1_5 CG_5 CD2_5 120.0 . . ?
CD1_5 CG_5 CB_5 119.94(18) . . ?
CD2_5 CG_5 CB_5 120.06(19) . . ?
CE1_5 CD1_5 CG_5 120.0 . . ?
CE1_5 CD1_5 HD1_5 120.0 . . ?
CG_5 CD1_5 HD1_5 120.0 . . ?
CD1_5 CE1_5 CZ_5 120.0 . . ?
CD1_5 CE1_5 HE1_5 120.0 . . ?
CZ_5 CE1_5 HE1_5 120.0 . . ?
OH_5 CZ_5 CE2_5 118.0(2) . . ?
OH_5 CZ_5 CE1_5 122.0(2) . . ?
CE2_5 CZ_5 CE1_5 120.0 . . ?
CD2_5 CE2_5 CZ_5 120.0 . . ?
CD2_5 CE2_5 HE2_5 120.0 . . ?
CZ_5 CE2_5 HE2_5 120.0 . . ?
CE2_5 CD2_5 CG_5 120.0 . . ?
CE2_5 CD2_5 HD2_5 120.0 . . ?
CG_5 CD2_5 HD2_5 120.0 . . ?
O_5 C_5 OXT_5 128.1(3) . . ?
O_5 C_5 CA_5 121.7(3) . . ?
OXT_5 C_5 CA_5 110.1(3) . . ?
C_5 OXT_5 Sn_1 127.5(2) . . ?
NBD_2 Sn_1 NAW_2 90.01(18) . . ?
NBD_2 Sn_1 OXT_3 97.21(16) . . ?
NAW_2 Sn_1 OXT_3 89.99(16) . . ?
NBD_2 Sn_1 NAP_2 178.9(3) . . ?
NAW_2 Sn_1 NAP_2 90.27(17) . . ?
OXT_3 Sn_1 NAP_2 83.87(16) . . ?
NBD_2 Sn_1 OXT_5 93.19(16) . . ?
NAW_2 Sn_1 OXT_5 93.18(15) . . ?
OXT_3 Sn_1 OXT_5 169.13(10) . . ?
NAP_2 Sn_1 OXT_5 85.72(15) . . ?
NBD_2 Sn_1 NAF_2 89.61(18) . . ?
NAW_2 Sn_1 NAF_2 179.4(2) . . ?
OXT_3 Sn_1 NAF_2 90.56(16) . . ?
NAP_2 Sn_1 NAF_2 90.10(17) . . ?
OXT_5 Sn_1 NAF_2 86.33(16) . . ?
CBU_2 CBT_2 CAY_2 120.0 . . ?
CBU_2 CBT_2 HBT_2 120.0 . . ?
CAY_2 CBT_2 HBT_2 120.0 . . ?
CBV_2 CBU_2 CBT_2 120.0 . . ?
CBV_2 CBU_2 HBU_2 120.0 . . ?
CBT_2 CBU_2 HBU_2 120.0 . . ?
CBU_2 CBV_2 CBW_2 120.0 . . ?
CBU_2 CBV_2 HBV_2 120.0 . . ?
CBW_2 CBV_2 HBV_2 120.0 . . ?
CBX_2 CBW_2 CBV_2 120.0 . . ?
CBX_2 CBW_2 HBW_2 120.0 . . ?
CBV_2 CBW_2 HBW_2 120.0 . . ?
CAY_2 CBX_2 CBW_2 120.0 . . ?
CAY_2 CBX_2 HBX_2 120.0 . . ?
CBW_2 CBX_2 HBX_2 120.0 . . ?
CBX_2 CAY_2 CBT_2 120.0 . . ?
CBX_2 CAY_2 CAX_2 121.3(3) . . ?
CBT_2 CAY_2 CAX_2 118.7(3) . . ?
CAZ_2 CAX_2 CAV_2 126.2(5) . . ?
CAZ_2 CAX_2 CAY_2 118.0(5) . . ?
CAV_2 CAX_2 CAY_2 115.8(5) . . ?
NBD_2 CAZ_2 CAX_2 127.6(5) . . ?
NBD_2 CAZ_2 CBA_2 108.9(5) . . ?
CAX_2 CAZ_2 CBA_2 123.4(5) . . ?
CBB_2 CBA_2 CAZ_2 108.3(5) . . ?
CBB_2 CBA_2 HBA_2 125.9 . . ?
CAZ_2 CBA_2 HBA_2 125.9 . . ?
CBA_2 CBB_2 CBC_2 105.9(5) . . ?
CBA_2 CBB_2 HBB_2 127.0 . . ?
CBC_2 CBB_2 HBB_2 127.0 . . ?
CAC_2 CBC_2 NBD_2 126.9(5) . . ?
CAC_2 CBC_2 CBB_2 126.0(5) . . ?
NBD_2 CBC_2 CBB_2 107.2(5) . . ?
CAZ_2 NBD_2 CBC_2 109.8(5) . . ?
CAZ_2 NBD_2 Sn_1 125.3(4) . . ?
CBC_2 NBD_2 Sn_1 124.9(4) . . ?
NAW_2 CAV_2 CAX_2 124.6(5) . . ?
NAW_2 CAV_2 CAU_2 108.4(5) . . ?
CAX_2 CAV_2 CAU_2 127.0(5) . . ?
CAV_2 NAW_2 CAS_2 108.6(5) . . ?
CAV_2 NAW_2 Sn_1 126.2(4) . . ?
CAS_2 NAW_2 Sn_1 125.1(3) . . ?
CAT_2 CAU_2 CAV_2 106.6(5) . . ?
CAT_2 CAU_2 HAU_2 126.7 . . ?
CAV_2 CAU_2 HAU_2 126.7 . . ?
CAU_2 CAT_2 CAS_2 110.0(5) . . ?
CAU_2 CAT_2 HAT_2 125.0 . . ?
CAS_2 CAT_2 HAT_2 125.0 . . ?
CAQ_2 CAS_2 NAW_2 126.6(4) . . ?
CAQ_2 CAS_2 CAT_2 127.0(5) . . ?
NAW_2 CAS_2 CAT_2 106.4(4) . . ?
CAS_2 CAQ_2 CAO_2 125.2(5) . . ?
CAS_2 CAQ_2 CAR_2 117.6(4) . . ?
CAO_2 CAQ_2 CAR_2 117.1(4) . . ?
CBO_2 CAR_2 CBS_2 120.0 . . ?
CBO_2 CAR_2 CAQ_2 120.1(3) . . ?
CBS_2 CAR_2 CAQ_2 119.9(3) . . ?
CAR_2 CBO_2 CBP_2 120.0 . . ?
CAR_2 CBO_2 HBO_2 120.0 . . ?
CBP_2 CBO_2 HBO_2 120.0 . . ?
CBO_2 CBP_2 CBQ_2 120.0 . . ?
CBO_2 CBP_2 HBP_2 120.0 . . ?
CBQ_2 CBP_2 HBP_2 120.0 . . ?
CBR_2 CBQ_2 CBP_2 120.0 . . ?
CBR_2 CBQ_2 HBQ_2 120.0 . . ?
CBP_2 CBQ_2 HBQ_2 120.0 . . ?
CBQ_2 CBR_2 CBS_2 120.0 . . ?
CBQ_2 CBR_2 HBR_2 120.0 . . ?
CBS_2 CBR_2 HBR_2 120.0 . . ?
CBR_2 CBS_2 CAR_2 120.0 . . ?
CBR_2 CBS_2 HBS_2 120.0 . . ?
CAR_2 CBS_2 HBS_2 120.0 . . ?
NAP_2 CAO_2 CAN_2 109.0(5) . . ?
NAP_2 CAO_2 CAQ_2 126.6(5) . . ?
CAN_2 CAO_2 CAQ_2 124.3(5) . . ?
CAO_2 NAP_2 CAL_2 106.8(5) . . ?
CAO_2 NAP_2 Sn_1 126.1(4) . . ?
CAL_2 NAP_2 Sn_1 126.7(4) . . ?
CAM_2 CAN_2 CAO_2 109.0(5) . . ?
CAM_2 CAN_2 HAN_2 125.5 . . ?
CAO_2 CAN_2 HAN_2 125.5 . . ?
CAN_2 CAM_2 CAL_2 105.4(5) . . ?
CAN_2 CAM_2 HAM_2 127.3 . . ?
CAL_2 CAM_2 HAM_2 127.3 . . ?
NAP_2 CAL_2 CAJ_2 123.9(5) . . ?
NAP_2 CAL_2 CAM_2 109.6(5) . . ?
CAJ_2 CAL_2 CAM_2 126.4(5) . . ?
CAI_2 CAJ_2 CAL_2 126.7(5) . . ?
CAI_2 CAJ_2 CAK_2 118.3(5) . . ?
CAL_2 CAJ_2 CAK_2 115.0(4) . . ?
CBE_2 CAK_2 CBI_2 120.0 . . ?
CBE_2 CAK_2 CAJ_2 119.9(3) . . ?
CBI_2 CAK_2 CAJ_2 120.1(3) . . ?
CAK_2 CBE_2 CBF_2 120.0 . . ?
CAK_2 CBE_2 HBE_2 120.0 . . ?
CBF_2 CBE_2 HBE_2 120.0 . . ?
CBG_2 CBF_2 CBE_2 120.0 . . ?
CBG_2 CBF_2 HBF_2 120.0 . . ?
CBE_2 CBF_2 HBF_2 120.0 . . ?
CBH_2 CBG_2 CBF_2 120.0 . . ?
CBH_2 CBG_2 HBG_2 120.0 . . ?
CBF_2 CBG_2 HBG_2 120.0 . . ?
CBG_2 CBH_2 CBI_2 120.0 . . ?
CBG_2 CBH_2 HBH_2 120.0 . . ?
CBI_2 CBH_2 HBH_2 120.0 . . ?
CBH_2 CBI_2 CAK_2 120.0 . . ?
CBH_2 CBI_2 HBI_2 120.0 . . ?
CAK_2 CBI_2 HBI_2 120.0 . . ?
NAF_2 CAI_2 CAJ_2 127.4(5) . . ?
NAF_2 CAI_2 CAH_2 107.7(5) . . ?
CAJ_2 CAI_2 CAH_2 124.9(5) . . ?
CAE_2 NAF_2 CAI_2 108.6(5) . . ?
CAE_2 NAF_2 Sn_1 126.5(4) . . ?
CAI_2 NAF_2 Sn_1 124.8(4) . . ?
CAG_2 CAH_2 CAI_2 109.3(5) . . ?
CAG_2 CAH_2 HAH_2 125.3 . . ?
CAI_2 CAH_2 HAH_2 125.3 . . ?
CAH_2 CAG_2 CAE_2 104.3(5) . . ?
CAH_2 CAG_2 HAG_2 127.8 . . ?
CAE_2 CAG_2 HAG_2 127.8 . . ?
NAF_2 CAE_2 CAC_2 125.6(5) . . ?
NAF_2 CAE_2 CAG_2 110.0(5) . . ?
CAC_2 CAE_2 CAG_2 124.4(5) . . ?
CBC_2 CAC_2 CAE_2 126.4(5) . . ?
CBC_2 CAC_2 CAD_2 117.1(5) . . ?
CAE_2 CAC_2 CAD_2 116.4(5) . . ?
CBJ_2 CAD_2 CBN_2 120.0 . . ?
CBJ_2 CAD_2 CAC_2 121.8(3) . . ?
CBN_2 CAD_2 CAC_2 118.2(3) . . ?
CAD_2 CBJ_2 CBK_2 120.0 . . ?
CAD_2 CBJ_2 HBJ_2 120.0 . . ?
CBK_2 CBJ_2 HBJ_2 120.0 . . ?
CBJ_2 CBK_2 CBL_2 120.0 . . ?
CBJ_2 CBK_2 HBK_2 120.0 . . ?
CBL_2 CBK_2 HBK_2 120.0 . . ?
CBK_2 CBL_2 CBM_2 120.0 . . ?
CBK_2 CBL_2 HBL_2 120.0 . . ?
CBM_2 CBL_2 HBL_2 120.0 . . ?
CBL_2 CBM_2 CBN_2 120.0 . . ?
CBL_2 CBM_2 HBM_2 120.0 . . ?
CBN_2 CBM_2 HBM_2 120.0 . . ?
CBM_2 CBN_2 CAD_2 120.0 . . ?
CBM_2 CBN_2 HBN_2 120.0 . . ?
CAD_2 CBN_2 HBN_2 120.0 . . ?
O_12 C_12 C1_12 120.6(9) . . ?
O_12 C_12 C2_12 116.2(8) . . ?
C1_12 C_12 C2_12 123.2(8) . . ?
C_12 C2_12 H2A_12 109.5 . . ?
C_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C_12 C1_12 H1A_12 109.5 . . ?
C_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
C_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
O_11 C_11 C1_11 124.3(15) . . ?
O_11 C_11 C2_11 116.7(16) . . ?
C1_11 C_11 C2_11 118.9(15) . . ?
C_11 C2_11 H2A_11 109.5 . . ?
C_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C_11 C1_11 H1A_11 109.5 . . ?
C_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
C_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?

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
O_4 C_4 N_3 CA_3 -1.3(7) . . . . ?
CH3_4 C_4 N_3 CA_3 -179.5(5) . . . . ?
C_4 N_3 CA_3 C_3 -155.4(4) . . . . ?
C_4 N_3 CA_3 CB_3 81.8(5) . . . . ?
N_3 CA_3 CB_3 CG_3 57.0(5) . . . . ?
C_3 CA_3 CB_3 CG_3 -64.2(4) . . . . ?
CA_3 CB_3 CG_3 CD1_3 80.7(3) . . . . ?
CA_3 CB_3 CG_3 CD2_3 -97.5(3) . . . . ?
CD2_3 CG_3 CD1_3 CE1_3 0.0 . . . . ?
CB_3 CG_3 CD1_3 CE1_3 -178.2(3) . . . . ?
CG_3 CD1_3 CE1_3 CZ_3 0.0 . . . . ?
CD1_3 CE1_3 CZ_3 OH_3 179.9(4) . . . . ?
CD1_3 CE1_3 CZ_3 CE2_3 0.0 . . . . ?
OH_3 CZ_3 CE2_3 CD2_3 -179.9(4) . . . . ?
CE1_3 CZ_3 CE2_3 CD2_3 0.0 . . . . ?
CZ_3 CE2_3 CD2_3 CG_3 0.0 . . . . ?
CD1_3 CG_3 CD2_3 CE2_3 0.0 . . . . ?
CB_3 CG_3 CD2_3 CE2_3 178.2(3) . . . . ?
N_3 CA_3 C_3 O_3 -16.8(5) . . . . ?
CB_3 CA_3 C_3 O_3 106.0(4) . . . . ?
N_3 CA_3 C_3 OXT_3 164.7(3) . . . . ?
CB_3 CA_3 C_3 OXT_3 -72.5(4) . . . . ?
O_3 C_3 OXT_3 Sn_1 -1.6(6) . . . . ?
CA_3 C_3 OXT_3 Sn_1 176.8(3) . . . . ?
O_6 C_6 N_5 CA_5 2.5(6) . . . . ?
CH3_6 C_6 N_5 CA_5 -179.3(4) . . . . ?
C_6 N_5 CA_5 CB_5 82.4(5) . . . . ?
C_6 N_5 CA_5 C_5 -153.8(3) . . . . ?
N_5 CA_5 CB_5 CG_5 58.2(5) . . . . ?
C_5 CA_5 CB_5 CG_5 -63.5(4) . . . . ?
CA_5 CB_5 CG_5 CD1_5 89.5(3) . . . . ?
CA_5 CB_5 CG_5 CD2_5 -90.3(3) . . . . ?
CD2_5 CG_5 CD1_5 CE1_5 0.0 . . . . ?
CB_5 CG_5 CD1_5 CE1_5 -179.8(2) . . . . ?
CG_5 CD1_5 CE1_5 CZ_5 0.0 . . . . ?
CD1_5 CE1_5 CZ_5 OH_5 179.5(4) . . . . ?
CD1_5 CE1_5 CZ_5 CE2_5 0.0 . . . . ?
OH_5 CZ_5 CE2_5 CD2_5 -179.5(3) . . . . ?
CE1_5 CZ_5 CE2_5 CD2_5 0.0 . . . . ?
CZ_5 CE2_5 CD2_5 CG_5 0.0 . . . . ?
CD1_5 CG_5 CD2_5 CE2_5 0.0 . . . . ?
CB_5 CG_5 CD2_5 CE2_5 179.8(2) . . . . ?
N_5 CA_5 C_5 O_5 -9.7(5) . . . . ?
CB_5 CA_5 C_5 O_5 114.3(4) . . . . ?
N_5 CA_5 C_5 OXT_5 171.0(3) . . . . ?
CB_5 CA_5 C_5 OXT_5 -64.9(4) . . . . ?
O_5 C_5 OXT_5 Sn_1 2.1(5) . . . . ?
CA_5 C_5 OXT_5 Sn_1 -178.7(3) . . . . ?
CAY_2 CBT_2 CBU_2 CBV_2 0.0 . . . . ?
CBT_2 CBU_2 CBV_2 CBW_2 0.0 . . . . ?
CBU_2 CBV_2 CBW_2 CBX_2 0.0 . . . . ?
CBV_2 CBW_2 CBX_2 CAY_2 0.0 . . . . ?
CBW_2 CBX_2 CAY_2 CBT_2 0.0 . . . . ?
CBW_2 CBX_2 CAY_2 CAX_2 179.5(5) . . . . ?
CBU_2 CBT_2 CAY_2 CBX_2 0.0 . . . . ?
CBU_2 CBT_2 CAY_2 CAX_2 -179.5(4) . . . . ?
CBX_2 CAY_2 CAX_2 CAZ_2 69.0(6) . . . . ?
CBT_2 CAY_2 CAX_2 CAZ_2 -111.5(5) . . . . ?
CBX_2 CAY_2 CAX_2 CAV_2 -112.6(5) . . . . ?
CBT_2 CAY_2 CAX_2 CAV_2 66.9(6) . . . . ?
CAV_2 CAX_2 CAZ_2 NBD_2 -0.8(10) . . . . ?
CAY_2 CAX_2 CAZ_2 NBD_2 177.4(5) . . . . ?
CAV_2 CAX_2 CAZ_2 CBA_2 -176.3(6) . . . . ?
CAY_2 CAX_2 CAZ_2 CBA_2 1.9(8) . . . . ?
NBD_2 CAZ_2 CBA_2 CBB_2 1.8(7) . . . . ?
CAX_2 CAZ_2 CBA_2 CBB_2 178.0(5) . . . . ?
CAZ_2 CBA_2 CBB_2 CBC_2 -0.7(7) . . . . ?
CBA_2 CBB_2 CBC_2 CAC_2 -178.9(6) . . . . ?
CBA_2 CBB_2 CBC_2 NBD_2 -0.6(7) . . . . ?
CAX_2 CAZ_2 NBD_2 CBC_2 -178.2(5) . . . . ?
CBA_2 CAZ_2 NBD_2 CBC_2 -2.2(7) . . . . ?
CAX_2 CAZ_2 NBD_2 Sn_1 1.5(8) . . . . ?
CBA_2 CAZ_2 NBD_2 Sn_1 177.5(4) . . . . ?
CAC_2 CBC_2 NBD_2 CAZ_2 -180.0(5) . . . . ?
CBB_2 CBC_2 NBD_2 CAZ_2 1.7(7) . . . . ?
CAC_2 CBC_2 NBD_2 Sn_1 0.4(9) . . . . ?
CBB_2 CBC_2 NBD_2 Sn_1 -177.9(4) . . . . ?
CAZ_2 CAX_2 CAV_2 NAW_2 -1.8(10) . . . . ?
CAY_2 CAX_2 CAV_2 NAW_2 -180.0(5) . . . . ?
CAZ_2 CAX_2 CAV_2 CAU_2 177.8(6) . . . . ?
CAY_2 CAX_2 CAV_2 CAU_2 -0.4(9) . . . . ?
CAX_2 CAV_2 NAW_2 CAS_2 179.5(5) . . . . ?
CAU_2 CAV_2 NAW_2 CAS_2 -0.2(7) . . . . ?
CAX_2 CAV_2 NAW_2 Sn_1 3.3(8) . . . . ?
CAU_2 CAV_2 NAW_2 Sn_1 -176.4(4) . . . . ?
NAW_2 CAV_2 CAU_2 CAT_2 0.9(7) . . . . ?
CAX_2 CAV_2 CAU_2 CAT_2 -178.8(6) . . . . ?
CAV_2 CAU_2 CAT_2 CAS_2 -1.2(6) . . . . ?
CAV_2 NAW_2 CAS_2 CAQ_2 -179.3(5) . . . . ?
Sn_1 NAW_2 CAS_2 CAQ_2 -3.1(8) . . . . ?
CAV_2 NAW_2 CAS_2 CAT_2 -0.5(6) . . . . ?
Sn_1 NAW_2 CAS_2 CAT_2 175.7(3) . . . . ?
CAU_2 CAT_2 CAS_2 CAQ_2 179.9(5) . . . . ?
CAU_2 CAT_2 CAS_2 NAW_2 1.1(6) . . . . ?
NAW_2 CAS_2 CAQ_2 CAO_2 1.7(9) . . . . ?
CAT_2 CAS_2 CAQ_2 CAO_2 -176.8(5) . . . . ?
NAW_2 CAS_2 CAQ_2 CAR_2 178.8(4) . . . . ?
CAT_2 CAS_2 CAQ_2 CAR_2 0.3(8) . . . . ?
CAS_2 CAQ_2 CAR_2 CBO_2 64.8(5) . . . . ?
CAO_2 CAQ_2 CAR_2 CBO_2 -117.9(4) . . . . ?
CAS_2 CAQ_2 CAR_2 CBS_2 -114.3(4) . . . . ?
CAO_2 CAQ_2 CAR_2 CBS_2 63.0(5) . . . . ?
CBS_2 CAR_2 CBO_2 CBP_2 0.0 . . . . ?
CAQ_2 CAR_2 CBO_2 CBP_2 -179.1(4) . . . . ?
CAR_2 CBO_2 CBP_2 CBQ_2 0.0 . . . . ?
CBO_2 CBP_2 CBQ_2 CBR_2 0.0 . . . . ?
CBP_2 CBQ_2 CBR_2 CBS_2 0.0 . . . . ?
CBQ_2 CBR_2 CBS_2 CAR_2 0.0 . . . . ?
CBO_2 CAR_2 CBS_2 CBR_2 0.0 . . . . ?
CAQ_2 CAR_2 CBS_2 CBR_2 179.2(4) . . . . ?
CAS_2 CAQ_2 CAO_2 NAP_2 1.9(9) . . . . ?
CAR_2 CAQ_2 CAO_2 NAP_2 -175.2(5) . . . . ?
CAS_2 CAQ_2 CAO_2 CAN_2 -176.3(6) . . . . ?
CAR_2 CAQ_2 CAO_2 CAN_2 6.6(8) . . . . ?
CAN_2 CAO_2 NAP_2 CAL_2 1.8(7) . . . . ?
CAQ_2 CAO_2 NAP_2 CAL_2 -176.6(5) . . . . ?
CAN_2 CAO_2 NAP_2 Sn_1 174.9(4) . . . . ?
CAQ_2 CAO_2 NAP_2 Sn_1 -3.6(9) . . . . ?
NAP_2 CAO_2 CAN_2 CAM_2 -0.2(8) . . . . ?
CAQ_2 CAO_2 CAN_2 CAM_2 178.3(6) . . . . ?
CAO_2 CAN_2 CAM_2 CAL_2 -1.5(8) . . . . ?
CAO_2 NAP_2 CAL_2 CAJ_2 -179.9(6) . . . . ?
Sn_1 NAP_2 CAL_2 CAJ_2 7.1(9) . . . . ?
CAO_2 NAP_2 CAL_2 CAM_2 -2.8(7) . . . . ?
Sn_1 NAP_2 CAL_2 CAM_2 -175.8(4) . . . . ?
CAN_2 CAM_2 CAL_2 NAP_2 2.6(8) . . . . ?
CAN_2 CAM_2 CAL_2 CAJ_2 179.7(7) . . . . ?
NAP_2 CAL_2 CAJ_2 CAI_2 -1.5(10) . . . . ?
CAM_2 CAL_2 CAJ_2 CAI_2 -178.2(7) . . . . ?
NAP_2 CAL_2 CAJ_2 CAK_2 179.0(5) . . . . ?
CAM_2 CAL_2 CAJ_2 CAK_2 2.3(9) . . . . ?
CAI_2 CAJ_2 CAK_2 CBE_2 114.9(5) . . . . ?
CAL_2 CAJ_2 CAK_2 CBE_2 -65.7(6) . . . . ?
CAI_2 CAJ_2 CAK_2 CBI_2 -62.8(6) . . . . ?
CAL_2 CAJ_2 CAK_2 CBI_2 116.6(5) . . . . ?
CBI_2 CAK_2 CBE_2 CBF_2 0.0 . . . . ?
CAJ_2 CAK_2 CBE_2 CBF_2 -177.7(5) . . . . ?
CAK_2 CBE_2 CBF_2 CBG_2 0.0 . . . . ?
CBE_2 CBF_2 CBG_2 CBH_2 0.0 . . . . ?
CBF_2 CBG_2 CBH_2 CBI_2 0.0 . . . . ?
CBG_2 CBH_2 CBI_2 CAK_2 0.0 . . . . ?
CBE_2 CAK_2 CBI_2 CBH_2 0.0 . . . . ?
CAJ_2 CAK_2 CBI_2 CBH_2 177.7(5) . . . . ?
CAL_2 CAJ_2 CAI_2 NAF_2 -2.1(10) . . . . ?
CAK_2 CAJ_2 CAI_2 NAF_2 177.3(5) . . . . ?
CAL_2 CAJ_2 CAI_2 CAH_2 178.3(6) . . . . ?
CAK_2 CAJ_2 CAI_2 CAH_2 -2.3(9) . . . . ?
CAJ_2 CAI_2 NAF_2 CAE_2 -178.1(5) . . . . ?
CAH_2 CAI_2 NAF_2 CAE_2 1.5(6) . . . . ?
CAJ_2 CAI_2 NAF_2 Sn_1 -0.3(8) . . . . ?
CAH_2 CAI_2 NAF_2 Sn_1 179.3(4) . . . . ?
NAF_2 CAI_2 CAH_2 CAG_2 -0.9(6) . . . . ?
CAJ_2 CAI_2 CAH_2 CAG_2 178.8(5) . . . . ?
CAI_2 CAH_2 CAG_2 CAE_2 -0.1(6) . . . . ?
CAI_2 NAF_2 CAE_2 CAC_2 177.3(5) . . . . ?
Sn_1 NAF_2 CAE_2 CAC_2 -0.4(8) . . . . ?
CAI_2 NAF_2 CAE_2 CAG_2 -1.6(7) . . . . ?
Sn_1 NAF_2 CAE_2 CAG_2 -179.3(3) . . . . ?
CAH_2 CAG_2 CAE_2 NAF_2 1.1(6) . . . . ?
CAH_2 CAG_2 CAE_2 CAC_2 -177.9(5) . . . . ?
NBD_2 CBC_2 CAC_2 CAE_2 -0.8(10) . . . . ?
CBB_2 CBC_2 CAC_2 CAE_2 177.2(6) . . . . ?
NBD_2 CBC_2 CAC_2 CAD_2 176.0(5) . . . . ?
CBB_2 CBC_2 CAC_2 CAD_2 -6.0(9) . . . . ?
NAF_2 CAE_2 CAC_2 CBC_2 0.8(9) . . . . ?
CAG_2 CAE_2 CAC_2 CBC_2 179.6(6) . . . . ?
NAF_2 CAE_2 CAC_2 CAD_2 -176.0(5) . . . . ?
CAG_2 CAE_2 CAC_2 CAD_2 2.8(8) . . . . ?
CBC_2 CAC_2 CAD_2 CBJ_2 110.9(5) . . . . ?
CAE_2 CAC_2 CAD_2 CBJ_2 -72.0(5) . . . . ?
CBC_2 CAC_2 CAD_2 CBN_2 -69.0(6) . . . . ?
CAE_2 CAC_2 CAD_2 CBN_2 108.1(5) . . . . ?
CBN_2 CAD_2 CBJ_2 CBK_2 0.0 . . . . ?
CAC_2 CAD_2 CBJ_2 CBK_2 -179.9(4) . . . . ?
CAD_2 CBJ_2 CBK_2 CBL_2 0.0 . . . . ?
CBJ_2 CBK_2 CBL_2 CBM_2 0.0 . . . . ?
CBK_2 CBL_2 CBM_2 CBN_2 0.0 . . . . ?
CBL_2 CBM_2 CBN_2 CAD_2 0.0 . . . . ?
CBJ_2 CAD_2 CBN_2 CBM_2 0.0 . . . . ?
CAC_2 CAD_2 CBN_2 CBM_2 179.9(4) . . . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.097






# start Validation Reply Form

_vrf_CHEMW03_SnPTyrOH            
;
PROBLEM:  The ratio of given/expected molecular weight as calculated from the 
          _atom_site* data lies outside the range 0.90 <> 1.10
RESPONSE: Disordered solvent molecules have been found in crystal voids.
          Electron density contribution that couldn't be modelled have been
          removed with Platon SQUEEZE routine. Estimated contribution of these
          solvent molecules have been included in the reported crystal
          properties.          
;

# end Validation Reply Form


