# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_d:\doctor\data\xrd\2_5-me~1\2_5dim~1\ws050204
_database_code_depnum_ccdc_archive 'CCDC 921008'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H54 N4 O2 Sn'
_chemical_formula_sum            'C64 H54 N4 O2 Sn'
_chemical_formula_weight         1029.80

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'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.419(5)
_cell_length_b                   37.419(5)
_cell_length_c                   10.7471(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13032(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2167
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.03

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4788
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24056
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1522
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         29.92
_reflns_number_total             7803
_reflns_number_gt                4073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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_number_reflns         7803
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 767 302 ' '
2 0.333 0.667 0.033 771 303 ' '
3 0.667 0.333 0.700 772 303 ' '
_platon_squeeze_details          
;
;
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5000 0.0000 0.5000 0.02001(15) Uani 1 2 d S . .
O1 O 0.53214(10) 0.04133(10) 0.3606(3) 0.0245(7) Uani 1 1 d . . .
N2 N 0.44342(12) -0.01537(12) 0.4140(3) 0.0223(8) Uani 1 1 d . . .
N3 N 0.49606(12) 0.04506(12) 0.6049(3) 0.0215(8) Uani 1 1 d . . .
C4 C 0.41283(15) -0.10153(15) 0.1767(4) 0.0247(11) Uani 1 1 d . . .
C5 C 0.43047(14) 0.03618(14) 0.5174(4) 0.0216(10) Uani 1 1 d . . .
C6 C 0.42480(14) -0.04479(14) 0.3220(4) 0.0198(10) Uani 1 1 d . . .
C7 C 0.52524(15) 0.07125(14) 0.6885(4) 0.0234(10) Uani 1 1 d . . .
C8 C 0.42061(14) 0.00348(14) 0.4341(4) 0.0213(10) Uani 1 1 d . . .
C9 C 0.40196(14) 0.05322(14) 0.5263(4) 0.0224(10) Uani 1 1 d . . .
C10 C 0.51244(15) 0.09962(14) 0.7317(4) 0.0265(11) Uani 1 1 d . . .
H10 H 0.5269 0.1213 0.7899 0.032 Uiso 1 1 calc R . .
C11 C 0.43881(14) -0.07081(15) 0.2744(4) 0.0238(10) Uani 1 1 d . . .
C12 C 0.47655(15) 0.09021(15) 0.6756(4) 0.0271(11) Uani 1 1 d . . .
H12 H 0.4612 0.1039 0.6873 0.032 Uiso 1 1 calc R . .
C13 C 0.37561(15) 0.04413(16) 0.6264(5) 0.0303(12) Uani 1 1 d . . .
H13 H 0.3737 0.0248 0.6869 0.036 Uiso 1 1 calc R . .
C14 C 0.38798(14) -0.04424(15) 0.2846(4) 0.0256(11) Uani 1 1 d . . .
H14 H 0.3688 -0.0615 0.2232 0.031 Uiso 1 1 calc R . .
C15 C 0.52876(16) 0.07383(16) 0.3223(4) 0.0291(11) Uani 1 1 d . . .
C16 C 0.37924(17) 0.09929(16) 0.4521(4) 0.0314(12) Uani 1 1 d . . .
H16 H 0.3805 0.1181 0.3906 0.038 Uiso 1 1 calc R . .
C17 C 0.40281(16) 0.08074(16) 0.4378(4) 0.0293(11) Uani 1 1 d . . .
H17 H 0.4199 0.0868 0.3665 0.035 Uiso 1 1 calc R . .
C18 C 0.38551(15) -0.01503(15) 0.3519(4) 0.0268(11) Uani 1 1 d . . .
H18 H 0.3644 -0.0080 0.3460 0.032 Uiso 1 1 calc R . .
C19 C 0.32935(17) 0.11256(17) 0.5731(5) 0.0365(13) Uani 1 1 d . . .
H19A H 0.3003 0.0935 0.5538 0.055 Uiso 1 1 calc R . .
H19B H 0.3400 0.1366 0.5180 0.055 Uiso 1 1 calc R . .
H19C H 0.3319 0.1216 0.6599 0.055 Uiso 1 1 calc R . .
C20 C 0.35369(15) 0.09110(15) 0.5546(4) 0.0268(11) Uani 1 1 d . . .
C21 C 0.35196(15) 0.06278(16) 0.6399(5) 0.0289(11) Uani 1 1 d . . .
H21 H 0.3341 0.0559 0.7097 0.035 Uiso 1 1 calc R . .
C22 C 0.49276(17) 0.10039(18) 0.1985(5) 0.0358(13) Uani 1 1 d . . .
C23 C 0.46564(14) 0.05557(14) 0.5947(4) 0.0231(10) Uani 1 1 d . . .
C24 C 0.55887(17) 0.11442(17) 0.3553(5) 0.0356(13) Uani 1 1 d . . .
C25 C 0.36696(18) -0.15961(19) -0.0074(5) 0.0391(14) Uani 1 1 d . . .
C26 C 0.49670(16) 0.06770(16) 0.2422(4) 0.0316(12) Uani 1 1 d . . .
H26 H 0.4771 0.0404 0.2173 0.038 Uiso 1 1 calc R . .
C27 C 0.42462(18) -0.09497(17) 0.0528(5) 0.0389(14) Uani 1 1 d . . .
H27 H 0.4489 -0.0703 0.0295 0.047 Uiso 1 1 calc R . .
C28 C 0.55403(18) 0.14686(18) 0.3100(5) 0.0421(14) Uani 1 1 d . . .
H28 H 0.5737 0.1744 0.3325 0.050 Uiso 1 1 calc R . .
C29 C 0.35478(17) -0.16687(19) 0.1164(5) 0.0454(15) Uani 1 1 d . . .
H29 H 0.3307 -0.1918 0.1392 0.055 Uiso 1 1 calc R . .
C30 C 0.52172(18) 0.14004(17) 0.2342(5) 0.0411(14) Uani 1 1 d . . .
H30 H 0.5192 0.1627 0.2059 0.049 Uiso 1 1 calc R . .
C31 C 0.59603(17) 0.12236(18) 0.4307(5) 0.0445(15) Uani 1 1 d . . .
H31A H 0.5897 0.0976 0.4789 0.067 Uiso 1 1 calc R . .
H31B H 0.6034 0.1455 0.4875 0.067 Uiso 1 1 calc R . .
H31C H 0.6192 0.1291 0.3748 0.067 Uiso 1 1 calc R . .
C1 C 0.37754(16) -0.13785(17) 0.2076(5) 0.0348(13) Uani 1 1 d . . .
H1 H 0.3687 -0.1431 0.2918 0.042 Uiso 1 1 calc R . .
C2 C 0.4016(2) -0.12363(19) -0.0376(5) 0.0467(16) Uani 1 1 d . . .
H2 H 0.4102 -0.1181 -0.1220 0.056 Uiso 1 1 calc R . .
C3 C 0.4577(2) 0.0930(2) 0.1121(5) 0.0535(17) Uani 1 1 d . . .
H3A H 0.4663 0.0938 0.0256 0.080 Uiso 1 1 calc R . .
H3B H 0.4504 0.1144 0.1252 0.080 Uiso 1 1 calc R . .
H3C H 0.4337 0.0659 0.1298 0.080 Uiso 1 1 calc R . .
C32 C 0.3412(2) -0.1909(2) -0.1073(6) 0.063(2) Uani 1 1 d . . .
H32A H 0.3291 -0.1789 -0.1625 0.095 Uiso 1 1 calc R . .
H32B H 0.3190 -0.2157 -0.0678 0.095 Uiso 1 1 calc R . .
H32C H 0.3588 -0.1982 -0.1559 0.095 Uiso 1 1 calc R . .


_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 2.055(3) . ?
Sn1 O1 2.055(3) 10_656 ?
Sn1 N3 2.094(4) . ?
Sn1 N3 2.094(4) 10_656 ?
Sn1 N2 2.110(4) . ?
Sn1 N2 2.110(4) 10_656 ?
O1 C15 1.348(6) . ?
N2 C8 1.369(6) . ?
N2 C6 1.381(6) . ?
N3 C7 1.374(6) . ?
N3 C23 1.382(6) . ?
C4 C1 1.381(7) . ?
C4 C27 1.386(7) . ?
C4 C11 1.500(6) . ?
C5 C8 1.409(6) . ?
C5 C23 1.412(6) . ?
C5 C9 1.495(6) . ?
C6 C11 1.413(6) . ?
C6 C14 1.445(6) . ?
C7 C11 1.411(6) 10_656 ?
C7 C10 1.442(6) . ?
C8 C18 1.441(6) . ?
C9 C13 1.383(6) . ?
C9 C17 1.390(6) . ?
C10 C12 1.349(7) . ?
C10 H10 0.9500 . ?
C11 C7 1.411(6) 10_656 ?
C12 C23 1.440(6) . ?
C12 H12 0.9500 . ?
C13 C21 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C18 1.352(7) . ?
C14 H14 0.9500 . ?
C15 C26 1.399(7) . ?
C15 C24 1.411(7) . ?
C16 C17 1.377(6) . ?
C16 C20 1.388(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.499(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.378(7) . ?
C21 H21 0.9500 . ?
C22 C30 1.384(8) . ?
C22 C26 1.385(7) . ?
C22 C3 1.515(7) . ?
C24 C28 1.401(8) . ?
C24 C31 1.505(7) . ?
C25 C2 1.362(8) . ?
C25 C29 1.389(8) . ?
C25 C32 1.524(7) . ?
C26 H26 0.9500 . ?
C27 C2 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C30 1.372(8) . ?
C28 H28 0.9500 . ?
C29 C1 1.392(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O1 Sn1 O1 180.0(3) . 10_656 ?
O1 Sn1 N3 92.13(13) . . ?
O1 Sn1 N3 87.87(13) 10_656 . ?
O1 Sn1 N3 87.87(13) . 10_656 ?
O1 Sn1 N3 92.13(13) 10_656 10_656 ?
N3 Sn1 N3 180.00(18) . 10_656 ?
O1 Sn1 N2 90.88(13) . . ?
O1 Sn1 N2 89.11(13) 10_656 . ?
N3 Sn1 N2 89.46(14) . . ?
N3 Sn1 N2 90.54(14) 10_656 . ?
O1 Sn1 N2 89.12(13) . 10_656 ?
O1 Sn1 N2 90.88(13) 10_656 10_656 ?
N3 Sn1 N2 90.54(14) . 10_656 ?
N3 Sn1 N2 89.46(14) 10_656 10_656 ?
N2 Sn1 N2 180.0(2) . 10_656 ?
C15 O1 Sn1 128.2(3) . . ?
C8 N2 C6 109.1(4) . . ?
C8 N2 Sn1 126.1(3) . . ?
C6 N2 Sn1 124.7(3) . . ?
C7 N3 C23 108.8(4) . . ?
C7 N3 Sn1 125.1(3) . . ?
C23 N3 Sn1 125.9(3) . . ?
C1 C4 C27 117.9(5) . . ?
C1 C4 C11 121.4(4) . . ?
C27 C4 C11 120.7(5) . . ?
C8 C5 C23 126.3(4) . . ?
C8 C5 C9 118.6(4) . . ?
C23 C5 C9 115.1(4) . . ?
N2 C6 C11 126.6(4) . . ?
N2 C6 C14 107.0(4) . . ?
C11 C6 C14 126.4(4) . . ?
N3 C7 C11 126.8(4) . 10_656 ?
N3 C7 C10 107.3(4) . . ?
C11 C7 C10 125.9(4) 10_656 . ?
N2 C8 C5 126.0(4) . . ?
N2 C8 C18 108.0(4) . . ?
C5 C8 C18 126.0(4) . . ?
C13 C9 C17 117.6(4) . . ?
C13 C9 C5 121.2(4) . . ?
C17 C9 C5 121.1(4) . . ?
C12 C10 C7 108.5(4) . . ?
C12 C10 H10 125.7 . . ?
C7 C10 H10 125.7 . . ?
C7 C11 C6 126.2(4) 10_656 . ?
C7 C11 C4 116.4(4) 10_656 . ?
C6 C11 C4 117.4(4) . . ?
C10 C12 C23 107.6(4) . . ?
C10 C12 H12 126.2 . . ?
C23 C12 H12 126.2 . . ?
C21 C13 C9 121.1(5) . . ?
C21 C13 H13 119.5 . . ?
C9 C13 H13 119.5 . . ?
C18 C14 C6 108.3(4) . . ?
C18 C14 H14 125.9 . . ?
C6 C14 H14 125.9 . . ?
O1 C15 C26 120.0(5) . . ?
O1 C15 C24 120.6(5) . . ?
C26 C15 C24 119.3(5) . . ?
C17 C16 C20 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C20 C16 H16 119.3 . . ?
C16 C17 C9 120.9(5) . . ?
C16 C17 H17 119.5 . . ?
C9 C17 H17 119.5 . . ?
C14 C18 C8 107.6(4) . . ?
C14 C18 H18 126.2 . . ?
C8 C18 H18 126.2 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 117.4(4) . . ?
C21 C20 C19 121.1(5) . . ?
C16 C20 C19 121.5(4) . . ?
C20 C21 C13 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
C13 C21 H21 119.2 . . ?
C30 C22 C26 118.7(5) . . ?
C30 C22 C3 120.6(5) . . ?
C26 C22 C3 120.7(5) . . ?
N3 C23 C5 126.1(4) . . ?
N3 C23 C12 107.8(4) . . ?
C5 C23 C12 126.1(4) . . ?
C28 C24 C15 117.8(5) . . ?
C28 C24 C31 121.5(5) . . ?
C15 C24 C31 120.6(5) . . ?
C2 C25 C29 118.6(5) . . ?
C2 C25 C32 121.1(5) . . ?
C29 C25 C32 120.3(6) . . ?
C22 C26 C15 121.7(5) . . ?
C22 C26 H26 119.2 . . ?
C15 C26 H26 119.2 . . ?
C2 C27 C4 121.2(5) . . ?
C2 C27 H27 119.4 . . ?
C4 C27 H27 119.4 . . ?
C30 C28 C24 121.9(6) . . ?
C30 C28 H28 119.0 . . ?
C24 C28 H28 119.0 . . ?
C25 C29 C1 120.6(5) . . ?
C25 C29 H29 119.7 . . ?
C1 C29 H29 119.7 . . ?
C28 C30 C22 120.6(5) . . ?
C28 C30 H30 119.7 . . ?
C22 C30 H30 119.7 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C1 C29 120.7(5) . . ?
C4 C1 H1 119.7 . . ?
C29 C1 H1 119.7 . . ?
C25 C2 C27 121.1(5) . . ?
C25 C2 H2 119.5 . . ?
C27 C2 H2 119.5 . . ?
C22 C3 H3A 109.5 . . ?
C22 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C22 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.835
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.288
####################################################################### 
# 
# 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_d:\doctor\data\xrd\2ch3\22
_database_code_depnum_ccdc_archive 'CCDC 921009'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

#
_vrf_PLAT094_d:\doctor\data\xrd\2ch3\22 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density
 .... 3.26 Report,
RESPONSE: Residual electron density around special 
positions
;
#


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H50 N4 O2 Sn'
_chemical_formula_sum            'C62 H50 N4 O2 Sn'
_chemical_formula_weight         1001.75

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'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3



loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   36.528(2)
_cell_length_b                   36.528(2)
_cell_length_c                   10.5054(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12139.0(16)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1548
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      20.62

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4644
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31855
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         30.05
_reflns_number_total             7887
_reflns_number_gt                4158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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_number_reflns         7887
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 581 257 ' '
2 0.333 0.667 0.452 580 256 ' '
3 0.667 0.333 0.119 580 256 ' '
_platon_squeeze_details          
;
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5000 0.0000 0.0000 0.02199(13) Uani 1 2 d S . .
O1 O 0.52880(10) 0.04209(10) -0.1464(3) 0.0296(7) Uani 1 1 d . . .
N2 N 0.56006(11) 0.01888(11) 0.0740(3) 0.0224(7) Uani 1 1 d . . .
C3 C 0.42783(13) 0.03462(13) 0.0321(4) 0.0223(9) Uani 1 1 d . . .
N4 N 0.49692(11) 0.04603(11) 0.1083(3) 0.0228(8) Uani 1 1 d . . .
C5 C 0.39900(13) 0.05251(13) 0.0402(4) 0.0225(9) Uani 1 1 d . . .
C6 C 0.52825(13) 0.07452(13) 0.1886(4) 0.0229(9) Uani 1 1 d . . .
C7 C 0.46495(13) 0.05590(13) 0.1041(4) 0.0230(9) Uani 1 1 d . . .
C8 C 0.58384(13) 0.00021(13) 0.0484(4) 0.0223(9) Uani 1 1 d . . .
C9 C 0.35198(14) 0.09365(14) 0.0653(4) 0.0251(9) Uani 1 1 d . . .
C10 C 0.58135(13) 0.05097(13) 0.1613(4) 0.0241(9) Uani 1 1 d . . .
C11 C 0.37558(14) 0.09860(13) -0.0429(4) 0.0259(9) Uani 1 1 d . . .
H11 H 0.3758 0.1162 -0.1097 0.031 Uiso 1 1 calc R . .
C12 C 0.47687(14) 0.09174(14) 0.1848(4) 0.0279(10) Uani 1 1 d . . .
H12 H 0.4608 0.1052 0.1998 0.033 Uiso 1 1 calc R . .
C13 C 0.37485(14) 0.04670(14) 0.1484(4) 0.0269(9) Uani 1 1 d . . .
H13 H 0.3745 0.0289 0.2150 0.032 Uiso 1 1 calc R . .
C14 C 0.59444(14) 0.10983(14) 0.3088(4) 0.0253(9) Uani 1 1 d . . .
C15 C 0.62041(14) 0.05258(14) 0.1900(4) 0.0285(10) Uani 1 1 d . . .
H15 H 0.6415 0.0717 0.2472 0.034 Uiso 1 1 calc R . .
C16 C 0.39875(14) 0.07852(14) -0.0557(4) 0.0271(9) Uani 1 1 d . . .
H16 H 0.4147 0.0825 -0.1310 0.033 Uiso 1 1 calc R . .
C17 C 0.62211(14) 0.02202(14) 0.1212(4) 0.0281(10) Uani 1 1 d . . .
H17 H 0.6447 0.0161 0.1212 0.034 Uiso 1 1 calc R . .
C18 C 0.56659(13) 0.07627(13) 0.2156(4) 0.0232(9) Uani 1 1 d . . .
C19 C 0.35115(14) 0.06687(14) 0.1599(4) 0.0267(9) Uani 1 1 d . . .
H19 H 0.3343 0.0622 0.2335 0.032 Uiso 1 1 calc R . .
C20 C 0.51527(14) 0.10303(14) 0.2360(4) 0.0274(9) Uani 1 1 d . . .
H20 H 0.5308 0.1258 0.2932 0.033 Uiso 1 1 calc R . .
C21 C 0.32803(16) 0.11699(15) 0.0814(4) 0.0332(11) Uani 1 1 d . . .
H21A H 0.3364 0.1384 0.0144 0.050 Uiso 1 1 calc R . .
H21B H 0.3345 0.1308 0.1649 0.050 Uiso 1 1 calc R . .
H21C H 0.2976 0.0970 0.0752 0.050 Uiso 1 1 calc R . .
C22 C 0.65076(17) 0.17997(17) 0.3546(6) 0.0476(14) Uani 1 1 d . . .
H22 H 0.6727 0.2064 0.3246 0.057 Uiso 1 1 calc R . .
C23 C 0.58622(16) 0.10392(16) 0.4378(4) 0.0364(11) Uani 1 1 d . . .
H23 H 0.5637 0.0778 0.4679 0.044 Uiso 1 1 calc R . .
C24 C 0.62703(15) 0.14781(16) 0.2679(5) 0.0368(12) Uani 1 1 d . . .
H24 H 0.6335 0.1523 0.1798 0.044 Uiso 1 1 calc R . .
C25 C 0.52092(17) 0.07090(17) -0.1923(4) 0.0380(12) Uani 1 1 d . . .
C26 C 0.54747(18) 0.11328(18) -0.1713(5) 0.0450(13) Uani 1 1 d . . .
C27 C 0.48498(17) 0.0583(2) -0.2720(4) 0.0449(14) Uani 1 1 d . . .
H27 H 0.4666 0.0291 -0.2883 0.054 Uiso 1 1 calc R . .
C28 C 0.64274(18) 0.17387(19) 0.4832(6) 0.0485(15) Uani 1 1 d . . .
C29 C 0.61036(19) 0.1356(2) 0.5233(5) 0.0478(14) Uani 1 1 d . . .
H29 H 0.6044 0.1308 0.6117 0.057 Uiso 1 1 calc R . .
C30 C 0.5390(2) 0.1435(2) -0.2273(5) 0.0535(16) Uani 1 1 d . . .
H30 H 0.5578 0.1728 -0.2142 0.064 Uiso 1 1 calc R . .
C31 C 0.4763(2) 0.0869(2) -0.3253(5) 0.0579(17) Uani 1 1 d . . .
H31 H 0.4522 0.0777 -0.3783 0.069 Uiso 1 1 calc R . .
C32 C 0.5032(3) 0.1300(2) -0.3012(6) 0.068(2) Uani 1 1 d . . .
H32 H 0.4967 0.1502 -0.3359 0.082 Uiso 1 1 calc R . .
C33 C 0.58656(19) 0.1276(2) -0.0961(5) 0.0579(17) Uani 1 1 d . . .
H33A H 0.5792 0.1197 -0.0067 0.087 Uiso 1 1 calc R . .
H33B H 0.6043 0.1584 -0.1028 0.087 Uiso 1 1 calc R . .
H33C H 0.6021 0.1141 -0.1290 0.087 Uiso 1 1 calc R . .
C34 C 0.6692(2) 0.2084(2) 0.5785(7) 0.078(2) Uani 1 1 d . . .
H34A H 0.6508 0.2155 0.6279 0.118 Uiso 1 1 calc R . .
H34B H 0.6903 0.2336 0.5330 0.118 Uiso 1 1 calc R . .
H34C H 0.6835 0.1984 0.6360 0.118 Uiso 1 1 calc R . .


_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 2.054(3) 10_655 ?
Sn1 O1 2.054(3) . ?
Sn1 N4 2.079(3) . ?
Sn1 N4 2.079(3) 10_655 ?
Sn1 N2 2.093(3) 10_655 ?
Sn1 N2 2.093(3) . ?
O1 C25 1.314(6) . ?
N2 C8 1.373(5) . ?
N2 C10 1.381(5) . ?
C3 C7 1.401(6) . ?
C3 C8 1.405(6) 10_655 ?
C3 C5 1.494(5) . ?
N4 C6 1.383(5) . ?
N4 C7 1.385(5) . ?
C5 C13 1.388(6) . ?
C5 C16 1.389(6) . ?
C6 C18 1.399(6) . ?
C6 C20 1.432(6) . ?
C7 C12 1.432(6) . ?
C8 C3 1.405(6) 10_655 ?
C8 C17 1.435(6) . ?
C9 C11 1.382(6) . ?
C9 C19 1.384(6) . ?
C9 C21 1.506(6) . ?
C10 C18 1.403(6) . ?
C10 C15 1.431(6) . ?
C11 C16 1.376(6) . ?
C11 H11 0.9500 . ?
C12 C20 1.360(6) . ?
C12 H12 0.9500 . ?
C13 C19 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C24 1.369(6) . ?
C14 C23 1.382(6) . ?
C14 C18 1.500(6) . ?
C15 C17 1.357(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C28 1.377(8) . ?
C22 C24 1.393(7) . ?
C22 H22 0.9500 . ?
C23 C29 1.380(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 C27 1.426(7) . ?
C26 C30 1.413(8) . ?
C26 C33 1.480(8) . ?
C27 C31 1.354(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(8) . ?
C28 C34 1.519(7) . ?
C29 H29 0.9500 . ?
C30 C32 1.385(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Sn1 O1 180.0(3) 10_655 . ?
O1 Sn1 N4 88.90(12) 10_655 . ?
O1 Sn1 N4 91.10(12) . . ?
O1 Sn1 N4 91.10(12) 10_655 10_655 ?
O1 Sn1 N4 88.90(12) . 10_655 ?
N4 Sn1 N4 180.00(16) . 10_655 ?
O1 Sn1 N2 88.35(12) 10_655 10_655 ?
O1 Sn1 N2 91.65(12) . 10_655 ?
N4 Sn1 N2 89.91(13) . 10_655 ?
N4 Sn1 N2 90.09(13) 10_655 10_655 ?
O1 Sn1 N2 91.65(12) 10_655 . ?
O1 Sn1 N2 88.35(12) . . ?
N4 Sn1 N2 90.09(13) . . ?
N4 Sn1 N2 89.91(13) 10_655 . ?
N2 Sn1 N2 180.0(3) 10_655 . ?
C25 O1 Sn1 129.7(3) . . ?
C8 N2 C10 108.9(3) . . ?
C8 N2 Sn1 125.6(3) . . ?
C10 N2 Sn1 125.4(3) . . ?
C7 C3 C8 126.8(4) . 10_655 ?
C7 C3 C5 115.1(4) . . ?
C8 C3 C5 118.0(4) 10_655 . ?
C6 N4 C7 108.2(3) . . ?
C6 N4 Sn1 125.7(3) . . ?
C7 N4 Sn1 125.9(3) . . ?
C13 C5 C16 118.5(4) . . ?
C13 C5 C3 120.9(4) . . ?
C16 C5 C3 120.3(4) . . ?
N4 C6 C18 126.2(4) . . ?
N4 C6 C20 108.0(4) . . ?
C18 C6 C20 125.8(4) . . ?
N4 C7 C3 125.5(4) . . ?
N4 C7 C12 108.0(4) . . ?
C3 C7 C12 126.5(4) . . ?
N2 C8 C3 126.0(4) . 10_655 ?
N2 C8 C17 107.6(4) . . ?
C3 C8 C17 126.4(4) 10_655 . ?
C11 C9 C19 118.3(4) . . ?
C11 C9 C21 121.3(4) . . ?
C19 C9 C21 120.4(4) . . ?
N2 C10 C18 126.2(4) . . ?
N2 C10 C15 107.5(4) . . ?
C18 C10 C15 126.2(4) . . ?
C16 C11 C9 121.4(4) . . ?
C16 C11 H11 119.3 . . ?
C9 C11 H11 119.3 . . ?
C20 C12 C7 107.9(4) . . ?
C20 C12 H12 126.0 . . ?
C7 C12 H12 126.0 . . ?
C5 C13 C19 120.3(4) . . ?
C5 C13 H13 119.8 . . ?
C19 C13 H13 119.8 . . ?
C24 C14 C23 118.5(4) . . ?
C24 C14 C18 121.0(4) . . ?
C23 C14 C18 120.5(4) . . ?
C17 C15 C10 108.0(4) . . ?
C17 C15 H15 126.0 . . ?
C10 C15 H15 126.0 . . ?
C11 C16 C5 120.7(4) . . ?
C11 C16 H16 119.7 . . ?
C5 C16 H16 119.7 . . ?
C15 C17 C8 107.9(4) . . ?
C15 C17 H17 126.0 . . ?
C8 C17 H17 126.0 . . ?
C6 C18 C10 126.4(4) . . ?
C6 C18 C14 115.1(4) . . ?
C10 C18 C14 118.5(4) . . ?
C9 C19 C13 120.7(4) . . ?
C9 C19 H19 119.6 . . ?
C13 C19 H19 119.6 . . ?
C12 C20 C6 107.9(4) . . ?
C12 C20 H20 126.0 . . ?
C6 C20 H20 126.0 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C22 C24 120.8(5) . . ?
C28 C22 H22 119.6 . . ?
C24 C22 H22 119.6 . . ?
C29 C23 C14 120.7(5) . . ?
C29 C23 H23 119.7 . . ?
C14 C23 H23 119.7 . . ?
C14 C24 C22 120.6(5) . . ?
C14 C24 H24 119.7 . . ?
C22 C24 H24 119.7 . . ?
O1 C25 C26 122.0(5) . . ?
O1 C25 C27 119.5(5) . . ?
C26 C25 C27 118.4(5) . . ?
C25 C26 C30 120.4(6) . . ?
C25 C26 C33 119.8(5) . . ?
C30 C26 C33 119.7(6) . . ?
C31 C27 C25 121.8(6) . . ?
C31 C27 H27 119.1 . . ?
C25 C27 H27 119.1 . . ?
C29 C28 C22 118.2(5) . . ?
C29 C28 C34 120.7(6) . . ?
C22 C28 C34 121.1(6) . . ?
C28 C29 C23 121.3(5) . . ?
C28 C29 H29 119.4 . . ?
C23 C29 H29 119.4 . . ?
C32 C30 C26 119.6(6) . . ?
C32 C30 H30 120.2 . . ?
C26 C30 H30 120.2 . . ?
C27 C31 C32 119.3(6) . . ?
C27 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C30 C32 C31 120.4(6) . . ?
C30 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.180
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_d:\doctor\data\xrd\3b162~1.5di\3f0ef~1.5di\22
_database_code_depnum_ccdc_archive 'CCDC 921011'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;


#
_vrf_PLAT094_d:\doctor\data\xrd\3b162~1.5di\3f0ef~1.5di\22 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density
 .... 2.1 Report,
RESPONSE: Residual electron density around special 
positions
;
#

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H54 N4 O2 Sn'
_chemical_formula_sum            'C64 H54 N4 O2 Sn'
_chemical_formula_weight         1029.80

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'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.361(5)
_cell_length_b                   37.361(5)
_cell_length_c                   10.403(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12575(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    897
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      17.03

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4788
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24541
_diffrn_reflns_av_R_equivalents  0.1766
_diffrn_reflns_av_sigmaI/netI    0.2349
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         30.06
_reflns_number_total             8144
_reflns_number_gt                3248
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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_number_reflns         8144
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2394
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 483 221 ' '
2 0.333 0.667 1.041 480 219 ' '
3 0.667 0.333 0.707 479 220 ' '
_platon_squeeze_details          
;
;


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.5000 0.5000 0.02778(19) Uani 1 2 d S . .
O1 O 0.03764(14) 0.53054(14) 0.6514(4) 0.0363(11) Uani 1 1 d . . .
N2 N -0.01652(16) 0.44269(15) 0.5859(4) 0.0291(12) Uani 1 1 d . . .
C3 C 0.05209(19) 0.40105(19) 0.4729(5) 0.0271(13) Uani 1 1 d . . .
N4 N 0.04720(16) 0.49743(16) 0.3994(5) 0.0297(12) Uani 1 1 d . . .
C5 C 0.08884(19) 0.35142(19) 0.4407(5) 0.0268(13) Uani 1 1 d . . .
C6 C 0.0984(2) 0.3779(2) 0.5451(6) 0.0345(15) Uani 1 1 d . . .
H6 H 0.1180 0.3796 0.6064 0.041 Uiso 1 1 calc R . .
C7 C 0.00233(19) 0.41971(19) 0.5651(6) 0.0288(14) Uani 1 1 d . . .
C8 C -0.04848(19) 0.4227(2) 0.6738(6) 0.0301(14) Uani 1 1 d . . .
C9 C -0.0186(2) 0.3834(2) 0.6424(6) 0.0355(15) Uani 1 1 d . . .
H9 H -0.0121 0.3619 0.6472 0.043 Uiso 1 1 calc R . .
C10 C 0.1028(2) 0.5145(2) 0.2717(6) 0.0322(14) Uani 1 1 d . . .
H10 H 0.1250 0.5292 0.2135 0.039 Uiso 1 1 calc R . .
C11 C 0.0744(2) 0.5275(2) 0.3167(6) 0.0321(14) Uani 1 1 d . . .
C12 C 0.0801(2) 0.4020(2) 0.5623(5) 0.0315(15) Uani 1 1 d . . .
H12 H 0.0868 0.4193 0.6359 0.038 Uiso 1 1 calc R . .
C13 C 0.1110(2) 0.5656(2) 0.6316(7) 0.0425(17) Uani 1 1 d . . .
H13 H 0.1108 0.5855 0.5756 0.051 Uiso 1 1 calc R . .
C14 C 0.0920(2) 0.4773(2) 0.3275(6) 0.0354(15) Uani 1 1 d . . .
H14 H 0.1054 0.4616 0.3152 0.042 Uiso 1 1 calc R . .
C15 C 0.0736(2) 0.5327(2) 0.6796(6) 0.0340(15) Uani 1 1 d . . .
C16 C -0.0753(2) 0.43612(19) 0.7172(6) 0.0298(14) Uani 1 1 d . . .
C17 C 0.05652(19) 0.4662(2) 0.4083(6) 0.0306(14) Uani 1 1 d . . .
C18 C 0.0600(2) 0.35029(19) 0.3535(6) 0.0308(14) Uani 1 1 d . . .
H18 H 0.0526 0.3324 0.2812 0.037 Uiso 1 1 calc R . .
C19 C -0.0494(2) 0.3847(2) 0.7082(6) 0.0352(15) Uani 1 1 d . . .
H19 H -0.0681 0.3643 0.7663 0.042 Uiso 1 1 calc R . .
C20 C -0.1086(2) 0.4084(2) 0.8105(6) 0.0333(15) Uani 1 1 d . . .
C21 C 0.1099(2) 0.3268(2) 0.4200(6) 0.0418(17) Uani 1 1 d . . .
H21A H 0.1324 0.3353 0.4822 0.063 Uiso 1 1 calc R . .
H21B H 0.1212 0.3315 0.3326 0.063 Uiso 1 1 calc R . .
H21C H 0.0899 0.2973 0.4315 0.063 Uiso 1 1 calc R . .
C22 C 0.0421(2) 0.3743(2) 0.3692(6) 0.0346(15) Uani 1 1 d . . .
H22 H 0.0224 0.3726 0.3080 0.042 Uiso 1 1 calc R . .
C23 C 0.03553(19) 0.4298(2) 0.4825(6) 0.0310(14) Uani 1 1 d . . .
C24 C -0.1783(3) 0.3546(3) 0.8506(8) 0.064(2) Uani 1 1 d . . .
H24 H -0.2044 0.3342 0.8183 0.076 Uiso 1 1 calc R . .
C25 C -0.1717(3) 0.3596(3) 0.9806(8) 0.057(2) Uani 1 1 d . . .
C26 C 0.0750(2) 0.5038(2) 0.7588(6) 0.0422(17) Uani 1 1 d . . .
H26 H 0.0498 0.4813 0.7896 0.051 Uiso 1 1 calc R . .
C27 C 0.1491(3) 0.5392(3) 0.7479(7) 0.056(2) Uani 1 1 d . . .
H27 H 0.1746 0.5412 0.7712 0.067 Uiso 1 1 calc R . .
C28 C 0.1124(3) 0.5067(3) 0.7951(7) 0.052(2) Uani 1 1 d . . .
C29 C -0.1024(2) 0.4126(3) 0.9427(6) 0.050(2) Uani 1 1 d . . .
H29 H -0.0765 0.4329 0.9765 0.060 Uiso 1 1 calc R . .
C30 C 0.1490(2) 0.5685(2) 0.6680(7) 0.049(2) Uani 1 1 d . . .
C31 C -0.1469(2) 0.3796(2) 0.7665(7) 0.050(2) Uani 1 1 d . . .
H31 H -0.1521 0.3767 0.6766 0.061 Uiso 1 1 calc R . .
C32 C -0.1341(3) 0.3871(3) 1.0250(7) 0.061(2) Uani 1 1 d . . .
H32 H -0.1291 0.3891 1.1150 0.073 Uiso 1 1 calc R . .
C33 C 0.1121(3) 0.4737(3) 0.8830(7) 0.077(3) Uani 1 1 d . . .
H33A H 0.1204 0.4849 0.9699 0.116 Uiso 1 1 calc R . .
H33B H 0.1314 0.4654 0.8498 0.116 Uiso 1 1 calc R . .
H33C H 0.0841 0.4496 0.8855 0.116 Uiso 1 1 calc R . .
C34 C 0.1884(3) 0.6047(3) 0.6156(9) 0.083(3) Uani 1 1 d . . .
H34A H 0.1926 0.6304 0.6546 0.125 Uiso 1 1 calc R . .
H34B H 0.1862 0.6061 0.5221 0.125 Uiso 1 1 calc R . .
H34C H 0.2119 0.6009 0.6364 0.125 Uiso 1 1 calc R . .
C35 C -0.2067(4) 0.3308(3) 1.0717(9) 0.096(4) Uani 1 1 d . . .
H35A H -0.1960 0.3191 1.1351 0.144 Uiso 1 1 calc R . .
H35B H -0.2289 0.3084 1.0221 0.144 Uiso 1 1 calc R . .
H35C H -0.2175 0.3465 1.1162 0.144 Uiso 1 1 calc R . .


_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 2.038(4) . ?
Sn1 O1 2.038(4) 10_566 ?
Sn1 N4 2.094(5) . ?
Sn1 N4 2.094(5) 10_566 ?
Sn1 N2 2.108(5) . ?
Sn1 N2 2.108(5) 10_566 ?
O1 C15 1.338(8) . ?
N2 C7 1.373(7) . ?
N2 C8 1.389(8) . ?
C3 C12 1.387(8) . ?
C3 C22 1.388(8) . ?
C3 C23 1.488(8) . ?
N4 C11 1.375(8) . ?
N4 C17 1.379(7) . ?
C5 C6 1.390(8) . ?
C5 C18 1.392(8) . ?
C5 C21 1.497(8) . ?
C6 C12 1.388(8) . ?
C6 H6 0.9500 . ?
C7 C23 1.397(8) . ?
C7 C9 1.426(9) . ?
C8 C16 1.400(8) . ?
C8 C19 1.448(9) . ?
C9 C19 1.358(9) . ?
C9 H9 0.9500 . ?
C10 C14 1.367(9) . ?
C10 C11 1.446(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.390(8) 10_566 ?
C12 H12 0.9500 . ?
C13 C15 1.413(10) . ?
C13 C30 1.419(10) . ?
C13 H13 0.9500 . ?
C14 C17 1.443(9) . ?
C14 H14 0.9500 . ?
C15 C26 1.380(9) . ?
C16 C11 1.390(8) 10_566 ?
C16 C20 1.508(9) . ?
C17 C23 1.409(9) . ?
C18 C22 1.372(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C31 1.371(10) . ?
C20 C29 1.391(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C24 C25 1.370(11) . ?
C24 C31 1.384(10) . ?
C24 H24 0.9500 . ?
C25 C32 1.341(12) . ?
C25 C35 1.536(11) . ?
C26 C28 1.399(10) . ?
C26 H26 0.9500 . ?
C27 C30 1.375(11) . ?
C27 C28 1.387(11) . ?
C27 H27 0.9500 . ?
C28 C33 1.531(11) . ?
C29 C32 1.382(11) . ?
C29 H29 0.9500 . ?
C30 C34 1.517(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O1 Sn1 O1 180.0(3) . 10_566 ?
O1 Sn1 N4 92.91(18) . . ?
O1 Sn1 N4 87.09(18) 10_566 . ?
O1 Sn1 N4 87.09(18) . 10_566 ?
O1 Sn1 N4 92.91(18) 10_566 10_566 ?
N4 Sn1 N4 180.00(17) . 10_566 ?
O1 Sn1 N2 90.61(18) . . ?
O1 Sn1 N2 89.39(18) 10_566 . ?
N4 Sn1 N2 89.48(19) . . ?
N4 Sn1 N2 90.52(19) 10_566 . ?
O1 Sn1 N2 89.39(18) . 10_566 ?
O1 Sn1 N2 90.61(18) 10_566 10_566 ?
N4 Sn1 N2 90.52(19) . 10_566 ?
N4 Sn1 N2 89.48(19) 10_566 10_566 ?
N2 Sn1 N2 180.00(16) . 10_566 ?
C15 O1 Sn1 126.4(4) . . ?
C7 N2 C8 109.8(5) . . ?
C7 N2 Sn1 126.0(4) . . ?
C8 N2 Sn1 124.2(4) . . ?
C12 C3 C22 117.9(6) . . ?
C12 C3 C23 121.1(5) . . ?
C22 C3 C23 120.9(5) . . ?
C11 N4 C17 109.7(5) . . ?
C11 N4 Sn1 124.8(4) . . ?
C17 N4 Sn1 125.5(4) . . ?
C6 C5 C18 116.7(6) . . ?
C6 C5 C21 121.6(6) . . ?
C18 C5 C21 121.6(6) . . ?
C12 C6 C5 121.9(6) . . ?
C12 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N2 C7 C23 126.2(6) . . ?
N2 C7 C9 107.2(5) . . ?
C23 C7 C9 126.6(6) . . ?
N2 C8 C16 126.6(6) . . ?
N2 C8 C19 106.4(5) . . ?
C16 C8 C19 127.0(6) . . ?
C19 C9 C7 108.9(6) . . ?
C19 C9 H9 125.6 . . ?
C7 C9 H9 125.6 . . ?
C14 C10 C11 108.0(6) . . ?
C14 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
N4 C11 C16 127.1(6) . 10_566 ?
N4 C11 C10 107.2(5) . . ?
C16 C11 C10 125.7(6) 10_566 . ?
C3 C12 C6 120.4(6) . . ?
C3 C12 H12 119.8 . . ?
C6 C12 H12 119.8 . . ?
C15 C13 C30 119.3(7) . . ?
C15 C13 H13 120.3 . . ?
C30 C13 H13 120.3 . . ?
C10 C14 C17 107.6(6) . . ?
C10 C14 H14 126.2 . . ?
C17 C14 H14 126.2 . . ?
O1 C15 C26 120.9(6) . . ?
O1 C15 C13 120.2(6) . . ?
C26 C15 C13 118.9(7) . . ?
C11 C16 C8 126.8(6) 10_566 . ?
C11 C16 C20 116.3(5) 10_566 . ?
C8 C16 C20 116.9(6) . . ?
N4 C17 C23 126.7(6) . . ?
N4 C17 C14 107.5(6) . . ?
C23 C17 C14 125.8(6) . . ?
C22 C18 C5 121.7(6) . . ?
C22 C18 H18 119.1 . . ?
C5 C18 H18 119.1 . . ?
C9 C19 C8 107.7(6) . . ?
C9 C19 H19 126.2 . . ?
C8 C19 H19 126.2 . . ?
C31 C20 C29 117.8(6) . . ?
C31 C20 C16 120.3(6) . . ?
C29 C20 C16 121.8(6) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C3 121.3(6) . . ?
C18 C22 H22 119.4 . . ?
C3 C22 H22 119.4 . . ?
C7 C23 C17 126.1(6) . . ?
C7 C23 C3 118.6(6) . . ?
C17 C23 C3 115.2(6) . . ?
C25 C24 C31 119.8(8) . . ?
C25 C24 H24 120.1 . . ?
C31 C24 H24 120.1 . . ?
C32 C25 C24 119.5(8) . . ?
C32 C25 C35 121.5(8) . . ?
C24 C25 C35 118.8(9) . . ?
C15 C26 C28 121.8(7) . . ?
C15 C26 H26 119.1 . . ?
C28 C26 H26 119.1 . . ?
C30 C27 C28 121.1(7) . . ?
C30 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C26 119.0(7) . . ?
C27 C28 C33 121.6(8) . . ?
C26 C28 C33 119.5(8) . . ?
C32 C29 C20 120.0(8) . . ?
C32 C29 H29 120.0 . . ?
C20 C29 H29 120.0 . . ?
C27 C30 C13 120.0(7) . . ?
C27 C30 C34 122.6(8) . . ?
C13 C30 C34 117.4(8) . . ?
C20 C31 C24 121.3(7) . . ?
C20 C31 H31 119.4 . . ?
C24 C31 H31 119.4 . . ?
C25 C32 C29 121.4(8) . . ?
C25 C32 H32 119.3 . . ?
C29 C32 H32 119.3 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.213
