# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1435075'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'C63.40 H52.80 N4 O2 Sn'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63.40 H52.80 N4 O2 Sn'
_chemical_formula_weight         1021.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   36.4984(17)
_cell_length_b                   36.4984(17)
_cell_length_c                   10.5148(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12130.5(9)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4815
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.28

_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    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4745
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6795
_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            16882
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4586
_reflns_number_gt                3820
_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         4586
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_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_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 0.01667(16) Uani 1 2 d S . .
N2 N 0.45886(9) 0.01925(9) 0.0746(3) 0.0179(6) Uani 1 1 d . . .
C3 C 0.34604(10) -0.05255(10) -0.0402(3) 0.0177(7) Uani 1 1 d . . .
C4 C 0.39294(10) -0.03441(11) -0.0323(3) 0.0198(8) Uani 1 1 d . . .
N5 N 0.54946(9) 0.04627(9) 0.1087(3) 0.0194(6) Uani 1 1 d . . .
C6 C 0.25771(11) -0.09385(11) -0.0648(3) 0.0190(8) Uani 1 1 d . . .
C7 C 0.41618(10) 0.00044(11) 0.0489(3) 0.0184(7) Uani 1 1 d . . .
C8 C 0.50989(11) 0.07643(11) 0.2146(3) 0.0184(8) Uani 1 1 d . . .
C9 C 0.39951(11) 0.02225(11) 0.1209(3) 0.0215(8) Uani 1 1 d . . .
H9 H 0.3710 0.0162 0.1206 0.026 Uiso 1 1 calc R . .
C10 C 0.43183(11) 0.05309(11) 0.1896(3) 0.0214(8) Uani 1 1 d . . .
H10 H 0.4299 0.0724 0.2457 0.026 Uiso 1 1 calc R . .
C11 C 0.38474(11) -0.09207(11) -0.1845(3) 0.0216(8) Uani 1 1 d . . .
H11 H 0.3551 -0.1057 -0.1991 0.026 Uiso 1 1 calc R . .
C12 C 0.32757(11) -0.04704(11) -0.1487(3) 0.0213(8) Uani 1 1 d . . .
H12 H 0.3450 -0.0293 -0.2155 0.026 Uiso 1 1 calc R . .
C13 C 0.46946(10) 0.05118(11) 0.1622(3) 0.0183(7) Uani 1 1 d . . .
C14 C 0.40888(10) -0.05593(11) -0.1041(3) 0.0183(7) Uani 1 1 d . . .
C15 C 0.54651(11) 0.07475(11) 0.1887(3) 0.0193(8) Uani 1 1 d . . .
C16 C 0.27636(11) -0.09877(11) 0.0431(3) 0.0221(8) Uani 1 1 d . . .
H16 H 0.2589 -0.1165 0.1097 0.026 Uiso 1 1 calc R . .
C17 C 0.41176(11) -0.10318(11) -0.2357(4) 0.0244(8) Uani 1 1 d . . .
H17 H 0.4044 -0.1259 -0.2930 0.029 Uiso 1 1 calc R . .
C18 C 0.31993(11) -0.07846(11) 0.0564(3) 0.0203(8) Uani 1 1 d . . .
H18 H 0.3320 -0.0822 0.1317 0.024 Uiso 1 1 calc R . .
C19 C 0.51559(10) 0.11038(11) 0.3079(3) 0.0195(8) Uani 1 1 d . . .
C20 C 0.28387(10) -0.06725(11) -0.1601(3) 0.0208(8) Uani 1 1 d . . .
H20 H 0.2717 -0.0628 -0.2341 0.025 Uiso 1 1 calc R . .
C21 C 0.52979(13) 0.18104(13) 0.3532(4) 0.0372(11) Uani 1 1 d . . .
H21 H 0.5340 0.2074 0.3230 0.045 Uiso 1 1 calc R . .
C22 C 0.21033(11) -0.11734(12) -0.0806(4) 0.0283(9) Uani 1 1 d . . .
H22A H 0.1999 -0.0973 -0.0750 0.043 Uiso 1 1 calc R . .
H22B H 0.1974 -0.1386 -0.0134 0.043 Uiso 1 1 calc R . .
H22C H 0.2029 -0.1313 -0.1638 0.043 Uiso 1 1 calc R . .
C23 C 0.51806(13) 0.10457(14) 0.4358(4) 0.0327(10) Uani 1 1 d . . .
H23 H 0.5143 0.0783 0.4656 0.039 Uiso 1 1 calc R . .
C24 C 0.55031(12) 0.07147(13) -0.1921(4) 0.0331(10) Uani 1 1 d . . .
C25 C 0.53210(13) 0.17496(14) 0.4821(4) 0.0381(11) Uani 1 1 d . . .
C26 C 0.52134(13) 0.14883(12) 0.2677(4) 0.0287(9) Uani 1 1 d . . .
H26 H 0.5195 0.1534 0.1796 0.034 Uiso 1 1 calc R . .
C27 C 0.56594(15) 0.11386(15) -0.1713(4) 0.0406(11) Uani 1 1 d . . .
C28 C 0.57367(14) 0.05862(15) -0.2715(4) 0.0392(11) Uani 1 1 d . . .
H28 H 0.5629 0.0293 -0.2867 0.047 Uiso 1 1 calc R . .
C29 C 0.60481(14) 0.14361(15) -0.2291(4) 0.0449(12) Uani 1 1 d . . .
H29 H 0.6155 0.1730 -0.2173 0.054 Uiso 1 1 calc R . .
C30 C 0.52602(14) 0.13667(15) 0.5233(4) 0.0391(11) Uani 1 1 d . . .
H30 H 0.5272 0.1319 0.6116 0.047 Uiso 1 1 calc R . .
C31 C 0.54097(17) 0.12793(16) -0.0957(4) 0.0509(13) Uani 1 1 d . . .
H31A H 0.5116 0.1132 -0.1254 0.076 Uiso 1 1 calc R . .
H31B H 0.5530 0.1585 -0.1059 0.076 Uiso 1 1 calc R . .
H31C H 0.5418 0.1214 -0.0057 0.076 Uiso 1 1 calc R . .
C32 C 0.61044(17) 0.08699(19) -0.3251(5) 0.0533(14) Uani 1 1 d . . .
H32 H 0.6253 0.0779 -0.3789 0.064 Uiso 1 1 calc R . .
C33 C 0.62684(17) 0.13041(19) -0.3010(5) 0.0635(16) Uani 1 1 d . . .
H33 H 0.6535 0.1506 -0.3352 0.076 Uiso 1 1 calc R . .
C34 C 0.54076(17) 0.21022(16) 0.5756(5) 0.0583(15) Uani 1 1 d . . .
H34A H 0.5639 0.2147 0.6325 0.087 Uiso 1 1 calc R . .
H34B H 0.5152 0.2023 0.6257 0.087 Uiso 1 1 calc R . .
H34C H 0.5487 0.2364 0.5287 0.087 Uiso 1 1 calc R . .
O1 O 0.51314(8) 0.04199(8) -0.1456(2) 0.0229(6) Uiso 1 1 d . . .
C2 C 0.6224(4) 0.3129(5) 0.331(2) 0.120(5) Uani 0.50 1 d P . .
H2A H 0.6055 0.3052 0.2517 0.144 Uiso 0.50 1 calc PR . .
H2B H 0.6020 0.3036 0.4026 0.144 Uiso 0.50 1 calc PR . .
C1 C 0.6429(12) 0.2904(10) 0.840(4) 0.086(10) Uiso 0.20 1 d P . .
H1C H 0.6301 0.2672 0.7769 0.104 Uiso 0.20 1 calc PR . .
H1D H 0.6356 0.2772 0.9252 0.104 Uiso 0.20 1 calc PR . .


_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 2.047(2) . ?
Sn1 O1 2.047(2) 10_655 ?
Sn1 N5 2.090(3) . ?
Sn1 N5 2.090(3) 10_655 ?
Sn1 N2 2.102(3) . ?
Sn1 N2 2.102(3) 10_655 ?
N2 C13 1.380(4) . ?
N2 C7 1.379(4) . ?
C3 C12 1.390(5) . ?
C3 C18 1.390(5) . ?
C3 C4 1.497(4) . ?
C4 C14 1.408(5) . ?
C4 C7 1.410(5) . ?
N5 C15 1.382(4) . ?
N5 C14 1.379(4) 10_655 ?
C6 C16 1.380(5) . ?
C6 C20 1.389(5) . ?
C6 C22 1.507(5) . ?
C7 C9 1.436(5) . ?
C8 C15 1.395(5) . ?
C8 C13 1.404(5) . ?
C8 C19 1.511(5) . ?
C9 C10 1.361(5) . ?
C9 H9 0.9500 . ?
C10 C13 1.439(5) . ?
C10 H10 0.9500 . ?
C11 C17 1.351(5) . ?
C11 C14 1.439(5) . ?
C11 H11 0.9500 . ?
C12 C20 1.388(5) . ?
C12 H12 0.9500 . ?
C14 N5 1.379(4) 10_655 ?
C15 C17 1.436(5) 10_655 ?
C16 C18 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C15 1.436(5) 10_655 ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.371(5) . ?
C19 C26 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.383(6) . ?
C21 C26 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C30 1.401(6) . ?
C23 H23 0.9500 . ?
C24 O1 1.333(4) . ?
C24 C27 1.373(6) . ?
C24 C28 1.430(6) . ?
C25 C30 1.371(6) . ?
C25 C34 1.522(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.422(6) . ?
C27 C31 1.481(6) . ?
C28 C32 1.342(7) . ?
C28 H28 0.9500 . ?
C29 C33 1.355(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.409(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2 C2 1.403(13) 17 ?
C2 C2 1.403(13) 18_545 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 C1 1.37(3) 17_556 ?
C1 C1 1.37(3) 18_546 ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O1 180.00(14) . 10_655 ?
O1 Sn1 N5 91.14(10) . . ?
O1 Sn1 N5 88.86(10) 10_655 . ?
O1 Sn1 N5 88.86(10) . 10_655 ?
O1 Sn1 N5 91.14(10) 10_655 10_655 ?
N5 Sn1 N5 180.0(3) . 10_655 ?
O1 Sn1 N2 88.17(10) . . ?
O1 Sn1 N2 91.83(10) 10_655 . ?
N5 Sn1 N2 89.92(11) . . ?
N5 Sn1 N2 90.08(11) 10_655 . ?
O1 Sn1 N2 91.83(10) . 10_655 ?
O1 Sn1 N2 88.17(10) 10_655 10_655 ?
N5 Sn1 N2 90.08(11) . 10_655 ?
N5 Sn1 N2 89.92(11) 10_655 10_655 ?
N2 Sn1 N2 180.00(18) . 10_655 ?
C13 N2 C7 108.7(3) . . ?
C13 N2 Sn1 125.9(2) . . ?
C7 N2 Sn1 125.3(2) . . ?
C12 C3 C18 118.7(3) . . ?
C12 C3 C4 120.8(3) . . ?
C18 C3 C4 120.2(3) . . ?
C14 C4 C7 126.7(3) . . ?
C14 C4 C3 115.0(3) . . ?
C7 C4 C3 118.2(3) . . ?
C15 N5 C14 108.7(3) . 10_655 ?
C15 N5 Sn1 125.4(2) . . ?
C14 N5 Sn1 125.7(2) 10_655 . ?
C16 C6 C20 118.2(3) . . ?
C16 C6 C22 121.1(3) . . ?
C20 C6 C22 120.7(3) . . ?
N2 C7 C4 126.0(3) . . ?
N2 C7 C9 107.9(3) . . ?
C4 C7 C9 126.1(3) . . ?
C15 C8 C13 127.6(3) . . ?
C15 C8 C19 114.9(3) . . ?
C13 C8 C19 117.5(3) . . ?
C10 C9 C7 107.8(3) . . ?
C10 C9 H9 126.1 . . ?
C7 C9 H9 126.1 . . ?
C9 C10 C13 107.9(3) . . ?
C9 C10 H10 126.1 . . ?
C13 C10 H10 126.1 . . ?
C17 C11 C14 107.7(3) . . ?
C17 C11 H11 126.1 . . ?
C14 C11 H11 126.1 . . ?
C3 C12 C20 120.4(3) . . ?
C3 C12 H12 119.8 . . ?
C20 C12 H12 119.8 . . ?
N2 C13 C8 125.1(3) . . ?
N2 C13 C10 107.7(3) . . ?
C8 C13 C10 127.2(3) . . ?
N5 C14 C4 125.9(3) 10_655 . ?
N5 C14 C11 107.8(3) 10_655 . ?
C4 C14 C11 126.3(3) . . ?
N5 C15 C8 126.1(3) . . ?
N5 C15 C17 107.4(3) . 10_655 ?
C8 C15 C17 126.5(3) . 10_655 ?
C6 C16 C18 121.5(3) . . ?
C6 C16 H16 119.3 . . ?
C18 C16 H16 119.3 . . ?
C11 C17 C15 108.4(3) . 10_655 ?
C11 C17 H17 125.8 . . ?
C15 C17 H17 125.8 10_655 . ?
C16 C18 C3 120.2(3) . . ?
C16 C18 H18 119.9 . . ?
C3 C18 H18 119.9 . . ?
C23 C19 C26 118.0(3) . . ?
C23 C19 C8 120.2(3) . . ?
C26 C19 C8 121.6(3) . . ?
C6 C20 C12 121.0(3) . . ?
C6 C20 H20 119.5 . . ?
C12 C20 H20 119.5 . . ?
C25 C21 C26 120.3(4) . . ?
C25 C21 H21 119.8 . . ?
C26 C21 H21 119.8 . . ?
C6 C22 H22A 109.5 . . ?
C6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C30 121.1(4) . . ?
C19 C23 H23 119.4 . . ?
C30 C23 H23 119.4 . . ?
O1 C24 C27 122.2(4) . . ?
O1 C24 C28 118.9(4) . . ?
C27 C24 C28 118.9(4) . . ?
C30 C25 C21 118.8(4) . . ?
C30 C25 C34 121.1(4) . . ?
C21 C25 C34 120.1(4) . . ?
C19 C26 C21 121.4(4) . . ?
C19 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C24 C27 C29 119.1(4) . . ?
C24 C27 C31 119.7(4) . . ?
C29 C27 C31 121.1(4) . . ?
C32 C28 C24 121.5(5) . . ?
C32 C28 H28 119.3 . . ?
C24 C28 H28 119.3 . . ?
C33 C29 C27 120.7(5) . . ?
C33 C29 H29 119.7 . . ?
C27 C29 H29 119.7 . . ?
C25 C30 C23 120.3(4) . . ?
C25 C30 H30 119.8 . . ?
C23 C30 H30 119.8 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C33 119.4(5) . . ?
C28 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C29 C33 C32 120.4(5) . . ?
C29 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C25 C34 H34A 109.5 . . ?
C25 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C25 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 O1 Sn1 129.9(2) . . ?
C2 C2 C2 119.9(2) 17 18_545 ?
C2 C2 H2A 107.4 17 . ?
C2 C2 H2A 107.4 18_545 . ?
C2 C2 H2B 107.4 17 . ?
C2 C2 H2B 107.4 18_545 . ?
H2A C2 H2B 106.9 . . ?
C1 C1 C1 119.0(11) 17_556 18_546 ?
C1 C1 H1C 107.6 17_556 . ?
C1 C1 H1C 107.6 18_546 . ?
C1 C1 H1D 107.6 17_556 . ?
C1 C1 H1D 107.6 18_546 . ?
H1C C1 H1D 107.0 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.184
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1435077'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H44 Br2 N4 O2 Sn'
_chemical_formula_sum            'C60 H44 Br2 N4 O2 Sn'
_chemical_formula_weight         1131.50

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'
Br Br -0.2901 2.4595 '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                   36.626(2)
_cell_length_b                   36.626(2)
_cell_length_c                   10.4295(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12116.6(13)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3759
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.61

_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    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5112
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_T_max  0.7453
_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            15097
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.70
_reflns_number_total             5097
_reflns_number_gt                3814
_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         5097
_refine_ls_number_parameters     315
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_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 -0.008 571 233 ' '
2 0.333 0.667 0.446 572 233 ' '
3 0.667 0.333 0.113 572 233 ' '
_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 0.01367(17) Uani 1 2 d S . .
Br2 Br 0.59852(2) 0.12922(2) -0.09725(7) 0.0584(3) Uani 1 1 d . . .
O1 O 0.52759(10) 0.04017(10) -0.1521(3) 0.0193(8) Uani 1 1 d . . .
N2 N 0.49745(12) 0.04701(12) 0.1053(4) 0.0164(9) Uani 1 1 d . . .
C14 C 0.59530(14) 0.11082(15) 0.3057(5) 0.0174(11) Uani 1 1 d . . .
N4 N 0.56026(12) 0.01952(12) 0.0726(4) 0.0160(9) Uani 1 1 d . . .
C26 C 0.52867(15) 0.07560(15) 0.1859(5) 0.0170(10) Uani 1 1 d . . .
C23 C 0.62095(15) 0.05353(16) 0.1881(5) 0.0200(11) Uani 1 1 d . . .
H23 H 0.6422 0.0729 0.2443 0.024 Uiso 1 1 calc R . .
C22 C 0.62223(15) 0.02261(15) 0.1199(5) 0.0177(11) Uani 1 1 d . . .
H22 H 0.6447 0.0167 0.1197 0.021 Uiso 1 1 calc R . .
C7 C 0.39903(14) 0.05211(14) 0.0404(5) 0.0142(10) Uani 1 1 d . . .
C28 C 0.46528(14) 0.05620(14) 0.1018(5) 0.0154(10) Uani 1 1 d . . .
C9 C 0.37555(15) 0.09819(15) -0.0450(5) 0.0198(11) Uani 1 1 d . . .
H9 H 0.3762 0.1161 -0.1120 0.024 Uiso 1 1 calc R . .
C24 C 0.58144(14) 0.05170(14) 0.1599(5) 0.0161(10) Uani 1 1 d . . .
C10 C 0.35095(15) 0.09235(15) 0.0647(5) 0.0183(11) Uani 1 1 d . . .
C13 C 0.47691(16) 0.09169(16) 0.1828(5) 0.0203(11) Uani 1 1 d . . .
H13 H 0.4605 0.1047 0.1986 0.024 Uiso 1 1 calc R . .
C25 C 0.56706(14) 0.07763(15) 0.2114(5) 0.0167(10) Uani 1 1 d . . .
C30 C 0.32679(17) 0.11546(17) 0.0797(5) 0.0262(12) Uani 1 1 d . . .
H30A H 0.2969 0.0962 0.0612 0.039 Uiso 1 1 calc R . .
H30B H 0.3379 0.1393 0.0198 0.039 Uiso 1 1 calc R . .
H30C H 0.3298 0.1259 0.1677 0.039 Uiso 1 1 calc R . .
C12 C 0.37437(15) 0.04576(14) 0.1472(5) 0.0183(11) Uani 1 1 d . . .
H12 H 0.3735 0.0275 0.2132 0.022 Uiso 1 1 calc R . .
C29 C 0.42764(14) 0.03426(15) 0.0309(5) 0.0151(10) Uani 1 1 d . . .
C21 C 0.58398(14) 0.00052(15) 0.0485(5) 0.0162(10) Uani 1 1 d . . .
C8 C 0.39877(15) 0.07812(15) -0.0560(5) 0.0200(11) Uani 1 1 d . . .
H8 H 0.4150 0.0822 -0.1313 0.024 Uiso 1 1 calc R . .
C27 C 0.51513(16) 0.10359(16) 0.2332(5) 0.0227(12) Uani 1 1 d . . .
H27 H 0.5304 0.1265 0.2902 0.027 Uiso 1 1 calc R . .
C16 C 0.6485(2) 0.18219(19) 0.3536(6) 0.0415(16) Uani 1 1 d . . .
H16 H 0.6687 0.2094 0.3239 0.050 Uiso 1 1 calc R . .
C11 C 0.35094(15) 0.06568(15) 0.1597(5) 0.0194(11) Uani 1 1 d . . .
H11 H 0.3345 0.0610 0.2347 0.023 Uiso 1 1 calc R . .
C17 C 0.64363(17) 0.17429(18) 0.4834(6) 0.0309(14) Uani 1 1 d . . .
C5 C 0.47463(16) 0.0822(2) -0.3280(5) 0.0309(14) Uani 1 1 d DU . .
H5 H 0.4491 0.0722 -0.3747 0.037 Uiso 1 1 calc R . .
C6 C 0.48264(17) 0.05761(19) -0.2785(5) 0.0408(17) Uani 1 1 d DU . .
H6 H 0.4633 0.0285 -0.2913 0.049 Uiso 1 1 calc R . .
C15 C 0.62408(18) 0.15083(18) 0.2651(6) 0.0339(14) Uani 1 1 d . . .
H15 H 0.6274 0.1571 0.1761 0.041 Uiso 1 1 calc R . .
C19 C 0.59005(18) 0.10287(17) 0.4352(5) 0.0301(13) Uani 1 1 d . . .
H19 H 0.5692 0.0758 0.4649 0.036 Uiso 1 1 calc R . .
C1 C 0.51972(17) 0.06862(17) -0.2000(4) 0.0281(13) Uani 1 1 d D . .
C2 C 0.54747(18) 0.11173(18) -0.1872(5) 0.0379(15) Uani 1 1 d D . .
C3 C 0.5405(2) 0.14229(19) -0.2442(5) 0.0468(18) Uani 1 1 d D . .
H3 H 0.5599 0.1715 -0.2336 0.056 Uiso 1 1 calc R . .
C18 C 0.61504(18) 0.13422(19) 0.5238(6) 0.0343(14) Uani 1 1 d . . .
H18 H 0.6122 0.1278 0.6127 0.041 Uiso 1 1 calc R . .
C4 C 0.5038(2) 0.1280(2) -0.3176(6) 0.061(2) Uani 1 1 d DU . .
H4 H 0.4979 0.1474 -0.3598 0.073 Uiso 1 1 calc R . .
C20 C 0.6705(2) 0.2087(2) 0.5788(7) 0.0519(19) Uani 1 1 d . . .
H20A H 0.6525 0.2161 0.6289 0.078 Uiso 1 1 calc R . .
H20B H 0.6916 0.2337 0.5325 0.078 Uiso 1 1 calc R . .
H20C H 0.6847 0.1986 0.6364 0.078 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 2.053(3) 10_655 ?
Sn1 O1 2.053(3) . ?
Sn1 N2 2.083(4) 10_655 ?
Sn1 N2 2.083(4) . ?
Sn1 N4 2.092(4) 10_655 ?
Sn1 N4 2.092(4) . ?
Br2 C2 1.894(6) . ?
O1 C1 1.311(6) . ?
N2 C28 1.378(6) . ?
N2 C26 1.383(6) . ?
C14 C19 1.375(7) . ?
C14 C15 1.376(8) . ?
C14 C25 1.502(7) . ?
N4 C24 1.380(6) . ?
N4 C21 1.381(6) . ?
C26 C25 1.396(7) . ?
C26 C27 1.432(7) . ?
C23 C22 1.358(7) . ?
C23 C24 1.445(6) . ?
C23 H23 0.9500 . ?
C22 C21 1.428(7) . ?
C22 H22 0.9500 . ?
C7 C12 1.379(7) . ?
C7 C8 1.389(7) . ?
C7 C29 1.490(6) . ?
C28 C29 1.409(6) . ?
C28 C13 1.425(7) . ?
C9 C8 1.379(7) . ?
C9 C10 1.405(7) . ?
C9 H9 0.9500 . ?
C24 C25 1.403(6) . ?
C10 C11 1.391(7) . ?
C10 C30 1.507(7) . ?
C13 C27 1.347(7) . ?
C13 H13 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 C11 1.383(6) . ?
C12 H12 0.9500 . ?
C29 C21 1.396(7) 10_655 ?
C21 C29 1.396(7) 10_655 ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C16 C17 1.377(8) . ?
C16 C15 1.393(8) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C17 C18 1.375(8) . ?
C17 C20 1.519(8) . ?
C5 C6 1.196(8) . ?
C5 C4 1.474(9) . ?
C5 H5 0.9500 . ?
C6 C1 1.459(8) . ?
C6 H6 0.9500 . ?
C15 H15 0.9500 . ?
C19 C18 1.399(8) . ?
C19 H19 0.9500 . ?
C1 C2 1.393(7) . ?
C2 C3 1.399(8) . ?
C3 C4 1.401(9) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 N2 91.40(14) 10_655 10_655 ?
O1 Sn1 N2 88.60(14) . 10_655 ?
O1 Sn1 N2 88.60(14) 10_655 . ?
O1 Sn1 N2 91.40(14) . . ?
N2 Sn1 N2 180.00(18) 10_655 . ?
O1 Sn1 N4 88.72(14) 10_655 10_655 ?
O1 Sn1 N4 91.28(14) . 10_655 ?
N2 Sn1 N4 90.14(15) 10_655 10_655 ?
N2 Sn1 N4 89.86(15) . 10_655 ?
O1 Sn1 N4 91.28(14) 10_655 . ?
O1 Sn1 N4 88.72(14) . . ?
N2 Sn1 N4 89.86(15) 10_655 . ?
N2 Sn1 N4 90.14(15) . . ?
N4 Sn1 N4 180.0(3) 10_655 . ?
C1 O1 Sn1 129.7(3) . . ?
C28 N2 C26 108.4(4) . . ?
C28 N2 Sn1 125.8(3) . . ?
C26 N2 Sn1 125.7(3) . . ?
C19 C14 C15 118.6(5) . . ?
C19 C14 C25 120.3(5) . . ?
C15 C14 C25 120.8(5) . . ?
C24 N4 C21 108.9(4) . . ?
C24 N4 Sn1 125.2(3) . . ?
C21 N4 Sn1 125.7(3) . . ?
N2 C26 C25 125.9(4) . . ?
N2 C26 C27 107.5(4) . . ?
C25 C26 C27 126.6(4) . . ?
C22 C23 C24 107.8(4) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
C23 C22 C21 108.2(4) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
C12 C7 C8 118.2(4) . . ?
C12 C7 C29 121.7(4) . . ?
C8 C7 C29 120.0(4) . . ?
N2 C28 C29 125.9(4) . . ?
N2 C28 C13 107.7(4) . . ?
C29 C28 C13 126.3(4) . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N4 C24 C25 126.2(4) . . ?
N4 C24 C23 107.2(4) . . ?
C25 C24 C23 126.6(4) . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 C30 121.8(5) . . ?
C9 C10 C30 120.7(5) . . ?
C27 C13 C28 108.4(4) . . ?
C27 C13 H13 125.8 . . ?
C28 C13 H13 125.8 . . ?
C26 C25 C24 126.8(4) . . ?
C26 C25 C14 115.9(4) . . ?
C24 C25 C14 117.3(4) . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C12 C11 120.9(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C21 C29 C28 126.6(4) 10_655 . ?
C21 C29 C7 118.7(4) 10_655 . ?
C28 C29 C7 114.6(4) . . ?
N4 C21 C29 125.9(4) . 10_655 ?
N4 C21 C22 107.8(4) . . ?
C29 C21 C22 126.3(4) 10_655 . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C13 C27 C26 108.0(4) . . ?
C13 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C18 C17 C16 118.3(5) . . ?
C18 C17 C20 121.2(6) . . ?
C16 C17 C20 120.5(6) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 125.4(6) . . ?
C5 C6 H6 117.3 . . ?
C1 C6 H6 117.3 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C14 C19 C18 120.6(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O1 C1 C2 122.6(5) . . ?
O1 C1 C6 122.6(5) . . ?
C2 C1 C6 114.7(5) . . ?
C1 C2 C3 123.0(6) . . ?
C1 C2 Br2 117.9(4) . . ?
C3 C2 Br2 119.0(5) . . ?
C2 C3 C4 117.3(6) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.70
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.309
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1435078'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H44 N6 O6 Sn'
_chemical_formula_sum            'C60 H44 N6 O6 Sn'
_chemical_formula_weight         1063.70

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                   37.090(2)
_cell_length_b                   37.090(2)
_cell_length_c                   10.1013(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12034.0(12)
_cell_formula_units_Z            9
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      21.586

_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    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4896
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_T_max  0.7454
_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 SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω 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            12548
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         26.48
_reflns_number_total             5334
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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         5334
_refine_ls_number_parameters     319
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_restrained_S_all      1.500
_refine_ls_shift/su_max          0.001
_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 -0.006 441 191 ' '
2 0.333 0.667 0.965 442 191 ' '
3 0.667 0.333 0.632 442 191 ' '
_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 0.0297(3) Uani 1 2 d S . .
N4 N 0.04737(15) 0.54984(15) 0.3955(5) 0.0322(12) Uani 1 1 d . . .
O5 O 0.03865(13) 0.50934(13) 0.6574(4) 0.0397(11) Uani 1 1 d . . .
N3 N 0.01774(15) 0.45971(15) 0.4153(5) 0.0319(12) Uani 1 1 d . . .
C15 C 0.00019(19) 0.41806(18) 0.4383(6) 0.0322(14) Uani 1 1 d . A .
C24 C -0.05144(18) 0.34814(18) 0.5322(6) 0.0337(15) Uani 1 1 d . A .
C9 C 0.10399(19) 0.58899(18) 0.2668(6) 0.0344(15) Uani 1 1 d . . .
H9 H 0.1268 0.5968 0.2085 0.041 Uiso 1 1 calc R . .
C14 C 0.02253(19) 0.4026(2) 0.3655(6) 0.0368(16) Uani 1 1 d . . .
H14 H 0.0168 0.3746 0.3644 0.044 Uiso 1 1 calc R A .
C7 C 0.05637(18) 0.59056(18) 0.4024(6) 0.0313(14) Uani 1 1 d . . .
C13 C 0.0530(2) 0.43442(19) 0.2992(7) 0.0396(16) Uani 1 1 d . A .
H13 H 0.0726 0.4329 0.2425 0.048 Uiso 1 1 calc R . .
C8 C 0.09222(19) 0.6150(2) 0.3215(6) 0.0360(15) Uani 1 1 d . . .
H8 H 0.1054 0.6443 0.3085 0.043 Uiso 1 1 calc R . .
C10 C 0.07595(19) 0.54785(19) 0.3123(6) 0.0329(15) Uani 1 1 d . A .
C28 C -0.0979(2) 0.2785(2) 0.4570(7) 0.0424(17) Uani 1 1 d . A .
H28 H -0.1175 0.2604 0.3934 0.051 Uiso 1 1 calc R . .
C26 C -0.06021(19) 0.28923(19) 0.6585(7) 0.0375(16) Uani 1 1 d . A .
H26 H -0.0529 0.2787 0.7332 0.045 Uiso 1 1 calc R . .
C23 C -0.03483(19) 0.39380(19) 0.5219(6) 0.0329(14) Uani 1 1 d . . .
C27 C -0.0886(2) 0.26197(19) 0.5687(7) 0.0370(16) Uani 1 1 d . . .
C11 C 0.07763(18) 0.51170(19) 0.2824(6) 0.0316(14) Uani 1 1 d . . .
C25 C -0.04208(19) 0.33187(19) 0.6417(7) 0.0367(16) Uani 1 1 d . . .
H25 H -0.0230 0.3502 0.7061 0.044 Uiso 1 1 calc R A .
C16 C 0.11265(19) 0.51824(18) 0.1912(7) 0.0349(15) Uani 1 1 d . A .
C12 C 0.05099(18) 0.47180(19) 0.3284(6) 0.0331(14) Uani 1 1 d . A .
C29 C -0.07827(19) 0.32142(19) 0.4401(7) 0.0372(15) Uani 1 1 d . . .
H29 H -0.0837 0.3323 0.3625 0.045 Uiso 1 1 calc R A .
C18 C 0.1843(2) 0.5391(3) 0.1527(10) 0.071(3) Uani 1 1 d . A .
H18 H 0.2111 0.5479 0.1880 0.086 Uiso 1 1 calc R . .
C19 C 0.1777(3) 0.5346(2) 0.0213(8) 0.055(2) Uiso 1 1 d . . .
C21 C 0.1061(2) 0.5130(2) 0.0568(7) 0.0455(18) Uani 1 1 d . . .
H21 H 0.0793 0.5042 0.0211 0.055 Uiso 1 1 calc R A .
C30 C -0.1107(2) 0.21519(19) 0.5899(7) 0.0503(19) Uani 1 1 d . . .
H30A H -0.0905 0.2056 0.5847 0.075 Uiso 1 1 calc R . .
H30B H -0.1320 0.2013 0.5213 0.075 Uiso 1 1 calc R . .
H30C H -0.1240 0.2085 0.6773 0.075 Uiso 1 1 calc R . .
C20 C 0.1390(3) 0.5206(2) -0.0261(8) 0.057(2) Uani 1 1 d . A .
H20 H 0.1342 0.5159 -0.1185 0.069 Uiso 1 1 calc R . .
C17 C 0.1506(2) 0.5306(3) 0.2374(8) 0.063(2) Uani 1 1 d . . .
H17 H 0.1552 0.5339 0.3303 0.075 Uiso 1 1 calc R A .
C22 C 0.2140(3) 0.5419(3) -0.0736(11) 0.093(4) Uani 1 1 d . . .
H22A H 0.2150 0.5161 -0.0819 0.140 Uiso 1 1 calc R . .
H22B H 0.2405 0.5639 -0.0376 0.140 Uiso 1 1 calc R . .
H22C H 0.2093 0.5503 -0.1610 0.140 Uiso 1 1 calc R . .
C1 C 0.0822(4) 0.5375(5) 0.6638(19) 0.058(5) Uiso 0.50 1 d PD A 2
C6 C 0.1107(5) 0.5285(4) 0.6123(18) 0.062(5) Uiso 0.50 1 d PD A 2
H6 H 0.1015 0.5031 0.5661 0.074 Uiso 0.50 1 calc PR A 2
C2 C 0.0963(5) 0.5748(5) 0.7216(19) 0.077(6) Uiso 0.50 1 d PD A 2
H2 H 0.0772 0.5836 0.7465 0.093 Uiso 0.50 1 calc PR A 2
C4 C 0.1662(4) 0.5921(5) 0.6886(19) 0.079(6) Uiso 0.50 1 d PD A 2
H4 H 0.1951 0.6118 0.6933 0.095 Uiso 0.50 1 calc PR A 2
C3 C 0.1371(5) 0.5997(5) 0.745(2) 0.064(5) Uiso 0.50 1 d PD A 2
C5 C 0.1516(5) 0.5551(6) 0.626(2) 0.100(7) Uiso 0.50 1 d PD A 2
H5 H 0.1708 0.5477 0.5908 0.120 Uiso 0.50 1 calc PR A 2
C1' C 0.0744(4) 0.5431(4) 0.6816(16) 0.040(4) Uiso 0.50 1 d PD A 1
C2' C 0.0782(4) 0.5742(4) 0.7565(16) 0.057(4) Uiso 0.50 1 d PD A 1
H2' H 0.0545 0.5735 0.7948 0.068 Uiso 0.50 1 calc PR A 1
C6' C 0.1087(5) 0.5437(5) 0.6300(19) 0.072(6) Uiso 0.50 1 d PD A 1
H6' H 0.1057 0.5204 0.5815 0.087 Uiso 0.50 1 calc PR A 1
C4' C 0.1509(4) 0.6072(5) 0.727(2) 0.070(6) Uiso 0.50 1 d PD A 1
H4' H 0.1780 0.6290 0.7486 0.084 Uiso 0.50 1 calc PR A 1
C3' C 0.1177(5) 0.6076(5) 0.7773(19) 0.081(6) Uiso 0.50 1 d PD A 1
C5' C 0.1466(5) 0.5768(6) 0.647(2) 0.120(9) Uiso 0.50 1 d PD A 1
H5' H 0.1700 0.5786 0.6032 0.144 Uiso 0.50 1 calc PR A 1
N2 N 0.1240(6) 0.6477(6) 0.844(2) 0.078(5) Uiso 0.50 1 d PD A 1
N1 N 0.1463(8) 0.6340(8) 0.809(2) 0.124(7) Uiso 0.50 1 d PD A 2
O1 O 0.1859(9) 0.6610(9) 0.792(3) 0.219(11) Uiso 0.50 1 d PD A 2
O4 O 0.0894(8) 0.6338(9) 0.901(3) 0.217(12) Uiso 0.50 1 d PD A 1
O2 O 0.1185(13) 0.6363(15) 0.886(4) 0.28(2) Uiso 0.50 1 d PD A 2
O3 O 0.1539(10) 0.6815(8) 0.805(3) 0.251(14) Uiso 0.50 1 d PD A 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
Sn1 O5 2.051(4) . ?
Sn1 O5 2.051(4) 10_566 ?
Sn1 N4 2.091(5) 10_566 ?
Sn1 N4 2.091(5) . ?
Sn1 N3 2.093(5) . ?
Sn1 N3 2.093(5) 10_566 ?
N4 C7 1.376(7) . ?
N4 C10 1.383(8) . ?
O5 C1' 1.313(12) . ?
O5 C1 1.419(13) . ?
N3 C15 1.363(7) . ?
N3 C12 1.393(7) . ?
C15 C14 1.426(8) . ?
C15 C23 1.429(8) . ?
C24 C29 1.361(8) . ?
C24 C25 1.385(9) . ?
C24 C23 1.488(8) . ?
C9 C8 1.361(9) . ?
C9 C10 1.427(8) . ?
C9 H9 0.9500 . ?
C14 C13 1.337(9) . ?
C14 H14 0.9500 . ?
C7 C23 1.423(8) 10_566 ?
C7 C8 1.432(8) . ?
C13 C12 1.455(9) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.406(8) . ?
C28 C29 1.392(9) . ?
C28 C27 1.407(10) . ?
C28 H28 0.9500 . ?
C26 C27 1.374(9) . ?
C26 C25 1.385(8) . ?
C26 H26 0.9500 . ?
C23 C7 1.423(8) 10_566 ?
C27 C30 1.518(8) . ?
C11 C12 1.385(8) . ?
C11 C16 1.510(8) . ?
C25 H25 0.9500 . ?
C16 C17 1.327(10) . ?
C16 C21 1.376(9) . ?
C29 H29 0.9500 . ?
C18 C19 1.344(11) . ?
C18 C17 1.414(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.346(11) . ?
C19 C22 1.562(11) . ?
C21 C20 1.388(10) . ?
C21 H21 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 C2 1.342(14) . ?
C1 C6 1.363(14) . ?
C6 C5 1.339(13) . ?
C6 H6 0.9500 . ?
C2 C3 1.342(14) . ?
C2 H2 0.9500 . ?
C4 C5 1.357(14) . ?
C4 C3 1.366(14) . ?
C4 H4 0.9500 . ?
C3 N1 1.32(3) . ?
C5 H5 0.9500 . ?
C1' C2' 1.325(13) . ?
C1' C6' 1.366(13) . ?
C2' C3' 1.382(13) . ?
C2' H2' 0.9500 . ?
C6' C5' 1.336(14) . ?
C6' H6' 0.9500 . ?
C4' C5' 1.326(14) . ?
C4' C3' 1.340(14) . ?
C4' H4' 0.9500 . ?
C3' N2 1.54(2) . ?
C5' H5' 0.9500 . ?
N2 O4 1.259(18) . ?
N2 O3 1.251(18) . ?
N1 O1 1.310(18) . ?
N1 O2 1.33(2) . ?

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
O5 Sn1 O5 180.0(2) . 10_566 ?
O5 Sn1 N4 88.00(18) . 10_566 ?
O5 Sn1 N4 92.00(18) 10_566 10_566 ?
O5 Sn1 N4 92.00(18) . . ?
O5 Sn1 N4 88.00(18) 10_566 . ?
N4 Sn1 N4 180.0(3) 10_566 . ?
O5 Sn1 N3 89.71(18) . . ?
O5 Sn1 N3 90.29(18) 10_566 . ?
N4 Sn1 N3 90.03(19) 10_566 . ?
N4 Sn1 N3 89.97(19) . . ?
O5 Sn1 N3 90.29(18) . 10_566 ?
O5 Sn1 N3 89.71(18) 10_566 10_566 ?
N4 Sn1 N3 89.97(19) 10_566 10_566 ?
N4 Sn1 N3 90.03(19) . 10_566 ?
N3 Sn1 N3 180.000(1) . 10_566 ?
C7 N4 C10 108.5(5) . . ?
C7 N4 Sn1 125.5(4) . . ?
C10 N4 Sn1 125.9(4) . . ?
C1' O5 C1 19.2(8) . . ?
C1' O5 Sn1 126.3(8) . . ?
C1 O5 Sn1 126.9(9) . . ?
C15 N3 C12 108.4(5) . . ?
C15 N3 Sn1 126.6(4) . . ?
C12 N3 Sn1 124.9(4) . . ?
N3 C15 C14 108.9(5) . . ?
N3 C15 C23 125.7(5) . . ?
C14 C15 C23 125.4(6) . . ?
C29 C24 C25 118.7(6) . . ?
C29 C24 C23 121.1(6) . . ?
C25 C24 C23 120.0(6) . . ?
C8 C9 C10 107.9(6) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
C13 C14 C15 107.8(6) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
N4 C7 C23 126.7(5) . 10_566 ?
N4 C7 C8 107.8(5) . . ?
C23 C7 C8 125.5(5) 10_566 . ?
C14 C13 C12 108.5(6) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
C9 C8 C7 107.9(6) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
N4 C10 C11 125.6(6) . . ?
N4 C10 C9 107.9(5) . . ?
C11 C10 C9 126.5(6) . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C7 C23 C15 125.5(5) 10_566 . ?
C7 C23 C24 115.4(5) 10_566 . ?
C15 C23 C24 119.1(5) . . ?
C26 C27 C28 118.3(6) . . ?
C26 C27 C30 121.7(7) . . ?
C28 C27 C30 120.0(6) . . ?
C12 C11 C10 126.8(6) . . ?
C12 C11 C16 118.2(5) . . ?
C10 C11 C16 115.0(5) . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C17 C16 C21 118.5(6) . . ?
C17 C16 C11 121.2(7) . . ?
C21 C16 C11 120.2(6) . . ?
C11 C12 N3 126.8(6) . . ?
C11 C12 C13 126.9(6) . . ?
N3 C12 C13 106.3(5) . . ?
C24 C29 C28 121.6(6) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C19 C18 C17 119.0(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 C22 120.6(8) . . ?
C18 C19 C22 119.9(8) . . ?
C16 C21 C20 119.5(7) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 C21 121.5(8) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C17 C18 122.0(8) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 C6 117.8(9) . . ?
C2 C1 O5 119.5(12) . . ?
C6 C1 O5 122.7(12) . . ?
C5 C6 C1 120.9(9) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C3 C2 C1 120.7(10) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C5 C4 C3 116.4(9) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
N1 C3 C2 114.3(18) . . ?
N1 C3 C4 123.7(18) . . ?
C2 C3 C4 121.4(10) . . ?
C6 C5 C4 121.6(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O5 C1' C2' 123.6(12) . . ?
O5 C1' C6' 115.7(11) . . ?
C2' C1' C6' 120.6(9) . . ?
C1' C2' C3' 118.2(9) . . ?
C1' C2' H2' 120.9 . . ?
C3' C2' H2' 120.9 . . ?
C5' C6' C1' 120.5(9) . . ?
C5' C6' H6' 119.7 . . ?
C1' C6' H6' 119.7 . . ?
C5' C4' C3' 121.3(10) . . ?
C5' C4' H4' 119.3 . . ?
C3' C4' H4' 119.3 . . ?
C4' C3' C2' 119.8(9) . . ?
C4' C3' N2 118.8(13) . . ?
C2' C3' N2 121.0(13) . . ?
C4' C5' C6' 119.0(10) . . ?
C4' C5' H5' 120.5 . . ?
C6' C5' H5' 120.5 . . ?
O4 N2 O3 140(3) . . ?
O4 N2 C3' 100.0(19) . . ?
O3 N2 C3' 117(2) . . ?
O1 N1 C3 109(3) . . ?
O1 N1 O2 130(3) . . ?
C3 N1 O2 121(3) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         3.137
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.229
