# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 440/092

data_global

#=======================================================================


# 1. SUBMISSION DETAILS

_publ_contact_author          # Name and address of author for correspondence
;
      Michael J. McGlinchey
      Department Of Chemistry
      McMaster University
      1280 Main Street West
      Hamilton, ON L8S4M1

;
_publ_contact_author_phone        '905 525 9140 ext 24504'
_publ_contact_author_fax          '905 522 2509'
_publ_contact_author_email        mcglinc@mcmaster.ca

_publ_requested_journal           'New Journal Of Chemistry'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;
  ?
;

#=======================================================================


# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?

_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?

_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes

 ?

_journal_techeditor_code          ?
_journal_techeditor_notes
 ?

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#=======================================================================


# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
The Molecular Dynamics and cycloaddition chemistry of
tris(1-indenyl)allylsilane:  Generation of the first
crystallographically-characterized tris(benzonorbornyl)silane
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_

 _publ_author_name
 _publ_author_address
     'Stradiotto, Mark'
;     Department Of Chemistry
      McMaster University
      1280 Main Street West
      Hamilton, ON L8S4M1
      Canada
;
     'Brook, Michael A.'

;     Department Of Chemistry
      McMaster University
      1280 Main Street West
      Hamilton, ON L8S4M1
      Canada
;
     'McGlinchey, Michael J.'
;     Department Of Chemistry
      McMaster University
      1280 Main Street West

      Hamilton, ON L8S4M1
      Canada
;


#=======================================================================


data_tripal

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C48 H26 N12 Si'
_chemical_formula_weight          798.90
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?

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

_cell_length_a                    13.9562(3)
_cell_length_b                    15.0799(4)
_cell_length_c                    23.1845(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.9790(10)
_cell_angle_gamma                 90.00
_cell_volume                      4754.7(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     300(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.116
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1648
_exptl_absorpt_coefficient_mu     0.094
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       300(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        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             20188
_diffrn_reflns_av_R_equivalents   0.1122
_diffrn_reflns_av_sigmaI/netI     0.0879
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          1.50
_diffrn_reflns_theta_max          20.00
_reflns_number_total              4448
_reflns_number_observed           2757
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 43 with very negative 
F^2^
 or flagged by the user for potential systematic errors.  Weighted R-
factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-
factors R
 are based on F, with F set to zero for negative F^2^. The observed 
criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. 
and is
 not relevant to the choice of reflections for refinement.  R-factors 
based
 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.1296P)^2^+5.4936P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0086(12)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          4405
_refine_ls_number_parameters      549
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1334
_refine_ls_R_factor_obs           0.0777
_refine_ls_wR_factor_all          0.2477
_refine_ls_wR_factor_obs          0.2053
_refine_ls_goodness_of_fit_all    1.059
_refine_ls_goodness_of_fit_obs    1.180
_refine_ls_restrained_S_all       1.083
_refine_ls_restrained_S_obs       1.180
_refine_ls_shift/esd_max          0.539
_refine_ls_shift/esd_mean         0.018

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Si1 Si 0.23195(14) 0.74385(12) 0.17528(9) 0.0349(7) Uani 1 d . .
N3A N 0.3831(7) 0.8593(5) 0.3898(3) 0.074(2) Uani 1 d . .
N3B N 0.0986(7) 0.8116(6) 0.4225(4) 0.088(3) Uani 1 d . .
N2A N 0.2856(6) 1.0493(5) 0.3026(4) 0.076(2) Uani 1 d . .
N2B N -0.0046(7) 0.9896(5) 0.3155(4) 0.089(3) Uani 1 d . .
N23A N -0.0404(6) 0.8958(5) 0.0238(3) 0.069(2) Uani 1 d . .
N23B N 0.1623(6) 0.9154(6) -0.0872(4) 0.085(3) Uani 1 d . .
N22A N 0.0915(6) 1.0566(5) 0.1242(3) 0.067(2) Uani 1 d . .
N22B N 0.3055(6) 1.0779(6) 0.0152(4) 0.085(3) Uani 1 d . .
N43A N 0.5069(8) 0.5851(6) 0.0831(5) 0.104(3) Uani 1 d . .
N43B N 0.5413(6) 0.4273(5) 0.2405(4) 0.076(2) Uani 1 d . .
N42A N 0.6254(6) 0.7722(5) 0.1773(4) 0.086(3) Uani 1 d . .
N42B N 0.6531(6) 0.6112(5) 0.3287(4) 0.081(3) Uani 1 d . .
C1 C 0.1392(5) 0.8802(5) 0.2354(3) 0.041(2) Uani 1 d . .
H1A H 0.1376(5) 0.9214(5) 0.2025(3) 0.050 Uiso 1 calc R .
C6 C 0.0495(6) 0.8251(5) 0.2308(4) 0.047(2) Uani 1 d . .
C5 C 0.0766(5) 0.7548(5) 0.2685(3) 0.043(2) Uani 1 d . .
C4 C 0.1829(5) 0.7632(5) 0.2945(3) 0.040(2) Uani 1 d . .
H4A H 0.2164(5) 0.7079(5) 0.3094(3) 0.048 Uiso 1 calc R .
C3 C 0.1956(6) 0.8416(5) 0.3405(3) 0.041(2) Uani 1 d . .
C3A C 0.3009(7) 0.8525(5) 0.3698(4) 0.049(2) Uani 1 d . .
C3B C 0.1410(7) 0.8272(5) 0.3862(4) 0.057(2) Uani 1 d . .
C2 C 0.1568(5) 0.9243(4) 0.2986(3) 0.038(2) Uani 1 d . .
C2A C 0.2292(7) 0.9938(6) 0.3032(4) 0.055(2) Uani 1 d . .
C2B C 0.0674(7) 0.9621(5) 0.3093(4) 0.058(2) Uani 1 d . .
C7 C 0.2207(5) 0.8088(4) 0.2438(3) 0.036(2) Uani 1 d . .
H7A H 0.2841(5) 0.8370(4) 0.2607(3) 0.043 Uiso 1 calc R .
C8 C -0.0459(7) 0.8377(7) 0.2011(4) 0.076(3) Uani 1 d . .
H8A H -0.0641(7) 0.8854(7) 0.1755(4) 0.092 Uiso 1 calc R .
C9 C -0.1146(7) 0.7759(9) 0.2110(6) 0.097(4) Uani 1 d . .
H9A H -0.1800(7) 0.7810(9) 0.1910(6) 0.116 Uiso 1 calc R .
C10 C -0.0860(9) 0.7068(8) 0.2507(6) 0.092(3) Uani 1 d . .
H10A H -0.1333(9) 0.6671(8) 0.2574(6) 0.111 Uiso 1 calc R .
C11 C 0.0089(7) 0.6952(6) 0.2799(4) 0.067(3) Uani 1 d . .
H11A H 0.0272(7) 0.6489(6) 0.3066(4) 0.080 Uiso 1 calc R .
C21 C 0.2720(5) 0.9123(4) 0.1150(3) 0.037(2) Uani 1 d . .
H21A H 0.2982(5) 0.9408(4) 0.1533(3) 0.045 Uiso 1 calc R .
C26 C 0.3473(6) 0.8741(5) 0.0852(3) 0.041(2) Uani 1 d . .
C25 C 0.2997(5) 0.8110(5) 0.0453(3) 0.040(2) Uani 1 d . .
C24 C 0.1940(5) 0.8102(5) 0.0503(3) 0.041(2) Uani 1 d . .
H24A H 0.1570(5) 0.7563(5) 0.0359(3) 0.049 Uiso 1 calc R .
C23 C 0.1470(5) 0.8995(5) 0.0221(3) 0.040(2) Uani 1 d . .
C23A C 0.0410(7) 0.8988(5) 0.0220(3) 0.048(2) Uani 1 d . .
C23B C 0.1555(6) 0.9103(6) -0.0401(4) 0.058(2) Uani 1 d . .
C22 C 0.2039(5) 0.9725(5) 0.0670(3) 0.042(2) Uani 1 d . .
C22A C 0.1396(6) 1.0230(5) 0.0967(4) 0.047(2) Uani 1 d . .
C22B C 0.2605(6) 1.0336(5) 0.0381(4) 0.052(2) Uani 1 d . .
C27 C 0.2030(5) 0.8317(4) 0.1165(3) 0.032(2) Uani 1 d . .
H27A H 0.1395(5) 0.8568(4) 0.1193(3) 0.039 Uiso 1 calc R .
C28 C 0.4444(6) 0.8948(6) 0.0901(4) 0.060(2) Uani 1 d . .
H28A H 0.4757(6) 0.9375(6) 0.1167(4) 0.071 Uiso 1 calc R .
C29 C 0.4942(7) 0.8492(7) 0.0534(5) 0.073(3) Uani 1 d . .
H29A H 0.5599(7) 0.8621(7) 0.0552(5) 0.087 Uiso 1 calc R .
C30 C 0.4478(8) 0.7852(8) 0.0145(5) 0.080(3) Uani 1 d . .
H30A H 0.4826(8) 0.7548(8) -0.0091(5) 0.096 Uiso 1 calc R .
C31 C 0.3503(7) 0.7663(6) 0.0107(4) 0.062(2) Uani 1 d . .
H31A H 0.3190(7) 0.7231(6) -0.0154(4) 0.074 Uiso 1 calc R .
C41 C 0.4364(5) 0.7080(5) 0.2444(3) 0.043(2) Uani 1 d . .
H41A H 0.4462(5) 0.7690(5) 0.2591(3) 0.052 Uiso 1 calc R .
C46 C 0.3986(6) 0.6439(5) 0.2838(4) 0.045(2) Uani 1 d . .
C45 C 0.3523(5) 0.5758(5) 0.2486(4) 0.044(2) Uani 1 d . .
C44 C 0.3674(5) 0.5937(4) 0.1878(4) 0.045(2) Uani 1 d . .
H44A H 0.3223(5) 0.5625(4) 0.1557(4) 0.054 Uiso 1 calc R .
C43 C 0.4806(5) 0.5785(5) 0.1906(3) 0.045(2) Uani 1 d . .
C43A C 0.4979(7) 0.5823(6) 0.1305(5) 0.068(3) Uani 1 d . .
C43B C 0.5154(6) 0.4921(6) 0.2175(4) 0.054(2) Uani 1 d . .
C42 C 0.5303(5) 0.6609(5) 0.2304(3) 0.044(2) Uani 1 d . .
C42A C 0.5840(6) 0.7224(6) 0.1991(4) 0.059(2) Uani 1 d . .
C42B C 0.6004(7) 0.6324(5) 0.2859(5) 0.057(2) Uani 1 d . .
C47 C 0.3612(5) 0.6961(4) 0.1849(3) 0.038(2) Uani 1 d . .
H47A H 0.3902(5) 0.7173(4) 0.1527(3) 0.045 Uiso 1 calc R .
C48 C 0.4078(6) 0.6431(6) 0.3453(4) 0.065(3) Uani 1 d . .
H48A H 0.4398(6) 0.6883(6) 0.3695(4) 0.078 Uiso 1 calc R .
C49 C 0.3663(8) 0.5707(9) 0.3680(5) 0.082(3) Uani 1 d . .
H49A H 0.3705(8) 0.5674(9) 0.4086(5) 0.099 Uiso 1 calc R .
C50 C 0.3193(7) 0.5042(7) 0.3321(7) 0.081(3) Uani 1 d . .
H50A H 0.2909(7) 0.4576(7) 0.3486(7) 0.097 Uiso 1 calc R .
C51 C 0.3136(6) 0.5052(6) 0.2719(5) 0.065(3) Uani 1 d . .
H51A H 0.2840(6) 0.4588(6) 0.2479(5) 0.078 Uiso 1 calc R .
C60A C 0.1384(15) 0.6497(15) 0.1522(10) 0.025(7) Uiso 0.57(2) d P 1
H60A H 0.1514(15) 0.6048(15) 0.1830(10) 0.030 Uiso 0.57(2) calc PR 1
H60B H 0.0734(15) 0.6734(15) 0.1511(10) 0.030 Uiso 0.57(2) calc PR 1
C61A C 0.1359(15) 0.6089(12) 0.0996(9) 0.094(7) Uiso 0.57(2) d P 1
H61A H 0.1913(15) 0.5807(12) 0.0924(9) 0.112 Uiso 0.57(2) calc PR 1
C62A C 0.0568(26) 0.6105(21) 0.0609(14) 0.170(12) Uiso 0.57(2) d P 1
H62A H 0.0020(26) 0.6390(21) 0.0686(14) 0.204 Uiso 0.57(2) calc PR 1
H62B H 0.0531(26) 0.5832(21) 0.0245(14) 0.204 Uiso 0.57(2) calc PR 1
C60B C 0.1419(31) 0.6635(28) 0.1578(22) 0.091(21) Uiso 0.43(2) d P 2
H60C H 0.1709(31) 0.6149(28) 0.1402(22) 0.109 Uiso 0.43(2) calc PR 2
H60D H 0.1312(31) 0.6417(28) 0.1952(22) 0.109 Uiso 0.43(2) calc PR 2
C61B C 0.0412(15) 0.6781(13) 0.1187(9) 0.068(8) Uiso 0.43(2) d P 2
H61B H -0.0014(15) 0.7070(13) 0.1380(9) 0.081 Uiso 0.43(2) calc PR 2
C62B C 0.0007(19) 0.6593(16) 0.0641(11) 0.078(8) Uiso 0.43(2) d P 2
H62C H 0.0368(19) 0.6302(16) 0.0406(11) 0.094 Uiso 0.43(2) calc PR 2
H62D H -0.0644(19) 0.6748(16) 0.0484(11) 0.094 Uiso 0.43(2) calc PR 2

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Si1 0.0348(13) 0.0333(13) 0.0369(13) 0.0022(10) 0.0088(10) 0.0001(10)
N3A 0.070(6) 0.081(6) 0.068(6) 0.005(4) 0.004(5) -0.006(5)
N3B 0.101(7) 0.101(7) 0.069(6) 0.013(5) 0.035(5) 0.000(5)
N2A 0.085(6) 0.052(5) 0.094(6) -0.004(4) 0.024(5) -0.002(5)
N2B 0.081(6) 0.085(6) 0.109(7) -0.009(5) 0.037(6) 0.031(5)
N23A 0.050(5) 0.089(6) 0.067(5) 0.023(4) 0.009(4) 0.008(4)
N23B 0.073(6) 0.139(8) 0.045(5) 0.013(5) 0.018(5) -0.012(5)
N22A 0.071(6) 0.067(5) 0.065(5) 0.003(4) 0.016(5) 0.018(4)
N22B 0.073(6) 0.091(6) 0.096(7) 0.036(5) 0.028(5) -0.013(5)
N43A 0.130(8) 0.107(7) 0.090(7) 0.015(6) 0.055(7) 0.036(6)
N43B 0.081(6) 0.041(5) 0.112(7) 0.017(5) 0.035(5) 0.019(4)
N42A 0.049(5) 0.076(6) 0.132(8) 0.037(5) 0.015(5) -0.003(4)
N42B 0.071(6) 0.082(6) 0.080(6) 0.002(5) -0.008(5) 0.023(5)
C1 0.042(5) 0.045(5) 0.038(5) 0.002(4) 0.009(4) 0.004(4)
C6 0.030(6) 0.058(6) 0.049(5) -0.002(5) 0.004(4) 0.002(4)
C5 0.034(5) 0.050(5) 0.051(5) -0.006(5) 0.021(4) -0.008(4)
C4 0.049(6) 0.034(5) 0.040(5) 0.002(4) 0.019(4) -0.001(4)
C3 0.044(5) 0.048(5) 0.036(5) 0.003(4) 0.019(4) 0.001(4)
C3A 0.061(7) 0.054(6) 0.037(5) 0.002(4) 0.021(5) 0.000(5)
C3B 0.061(6) 0.059(6) 0.053(6) 0.006(5) 0.018(5) 0.003(4)
C2 0.040(5) 0.033(5) 0.046(5) 0.000(4) 0.019(4) -0.002(4)
C2A 0.068(7) 0.038(6) 0.061(6) -0.005(5) 0.016(5) -0.001(5)
C2B 0.061(7) 0.052(6) 0.067(6) -0.004(5) 0.026(5) 0.023(5)
C7 0.026(4) 0.036(4) 0.045(5) 0.006(4) 0.008(4) 0.004(3)
C8 0.053(7) 0.086(7) 0.087(8) -0.004(6) 0.012(6) 0.009(6)
C9 0.041(7) 0.120(10) 0.121(10) -0.017(8) 0.002(6) -0.014(7)
C10 0.074(9) 0.091(9) 0.122(10) -0.014(8) 0.044(8) -0.031(7)
C11 0.047(7) 0.078(7) 0.081(7) -0.010(5) 0.025(6) -0.015(5)
C21 0.034(5) 0.043(5) 0.033(4) 0.002(4) 0.003(4) -0.010(4)
C26 0.029(5) 0.052(5) 0.043(5) 0.016(4) 0.009(4) 0.004(4)
C25 0.039(5) 0.053(5) 0.029(5) 0.006(4) 0.009(4) 0.004(4)
C24 0.035(5) 0.053(5) 0.035(5) 0.002(4) 0.007(4) -0.002(4)
C23 0.032(5) 0.057(5) 0.032(5) 0.013(4) 0.009(4) 0.003(4)
C23A 0.055(7) 0.055(6) 0.034(5) 0.013(4) 0.007(5) 0.005(5)
C23B 0.044(6) 0.087(7) 0.042(6) 0.015(5) 0.007(5) -0.001(4)
C22 0.037(5) 0.047(5) 0.045(5) 0.008(4) 0.015(4) -0.004(4)
C22A 0.048(6) 0.045(5) 0.046(6) 0.014(4) 0.003(5) 0.013(4)
C22B 0.052(6) 0.047(6) 0.058(6) 0.010(5) 0.011(5) -0.006(5)
C27 0.033(4) 0.036(4) 0.027(4) -0.002(3) 0.006(3) 0.002(3)
C28 0.047(6) 0.069(6) 0.059(6) 0.006(5) 0.004(5) -0.003(5)
C29 0.047(6) 0.105(8) 0.069(7) 0.020(6) 0.019(6) 0.012(6)
C30 0.058(8) 0.129(9) 0.063(7) 0.004(7) 0.033(6) 0.030(7)
C31 0.060(7) 0.089(7) 0.040(5) -0.004(5) 0.019(5) 0.024(5)
C41 0.039(5) 0.024(4) 0.060(6) -0.003(4) -0.002(4) 0.006(4)
C46 0.045(5) 0.040(5) 0.048(6) 0.011(5) 0.009(4) 0.016(4)
C45 0.041(5) 0.034(5) 0.061(6) 0.008(5) 0.023(5) 0.002(4)
C44 0.036(5) 0.033(5) 0.061(6) -0.005(4) 0.004(4) 0.004(4)
C43 0.050(5) 0.034(5) 0.053(6) 0.002(4) 0.017(4) 0.008(4)
C43A 0.069(7) 0.062(7) 0.077(8) 0.003(6) 0.029(6) 0.018(5)
C43B 0.058(6) 0.042(6) 0.064(6) -0.009(5) 0.021(5) 0.015(5)
C42 0.037(5) 0.036(5) 0.054(5) 0.015(4) 0.001(4) 0.007(4)
C42A 0.044(6) 0.050(6) 0.079(7) 0.014(5) 0.010(5) 0.012(5)
C42B 0.044(6) 0.046(6) 0.082(8) 0.002(5) 0.015(6) 0.001(4)
C47 0.033(5) 0.031(4) 0.048(5) 0.006(4) 0.007(4) 0.005(3)
C48 0.052(6) 0.077(7) 0.065(8) 0.002(6) 0.013(5) 0.026(5)
C49 0.086(8) 0.096(9) 0.080(8) 0.045(8) 0.051(7) 0.043(7)
C50 0.061(7) 0.065(8) 0.128(12) 0.030(8) 0.045(7) 0.010(6)
C51 0.060(6) 0.055(7) 0.084(8) 0.017(5) 0.027(6) 0.010(5)

_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
Si1 C60B 1.73(4) . ?
Si1 C27 1.878(7) . ?
Si1 C7 1.903(7) . ?
Si1 C47 1.908(7) . ?
Si1 C60A 1.92(2) . ?
N3A C3A 1.141(10) . ?
N3B C3B 1.155(10) . ?
N2A C2A 1.151(10) . ?
N2B C2B 1.125(10) . ?
N23A C23A 1.146(9) . ?
N23B C23B 1.120(10) . ?
N22A C22A 1.142(10) . ?
N22B C22B 1.128(9) . ?
N43A C43A 1.133(11) . ?
N43B C43B 1.133(10) . ?
N42A C42A 1.132(10) . ?
N42B C42B 1.140(10) . ?
C1 C6 1.485(10) . ?
C1 C7 1.546(9) . ?
C1 C2 1.577(10) . ?
C6 C8 1.368(11) . ?
C6 C5 1.372(10) . ?
C5 C11 1.372(11) . ?
C5 C4 1.477(10) . ?
C4 C7 1.552(9) . ?
C4 C3 1.575(10) . ?
C3 C3B 1.455(12) . ?
C3 C3A 1.484(12) . ?
C3 C2 1.599(10) . ?
C2 C2B 1.443(12) . ?
C2 C2A 1.444(12) . ?
C8 C9 1.393(14) . ?
C9 C10 1.388(15) . ?
C10 C11 1.356(13) . ?
C21 C26 1.496(10) . ?
C21 C27 1.555(9) . ?
C21 C22 1.579(10) . ?
C26 C28 1.370(11) . ?
C26 C25 1.389(10) . ?
C25 C31 1.360(10) . ?
C25 C24 1.506(10) . ?
C24 C27 1.546(9) . ?
C24 C23 1.574(10) . ?
C23 C23A 1.479(12) . ?
C23 C23B 1.482(12) . ?
C23 C22 1.598(10) . ?
C22 C22A 1.462(12) . ?
C22 C22B 1.469(12) . ?
C28 C29 1.396(12) . ?
C29 C30 1.378(13) . ?
C30 C31 1.373(12) . ?
C41 C46 1.503(10) . ?
C41 C47 1.545(10) . ?
C41 C42 1.587(10) . ?
C46 C45 1.378(10) . ?
C46 C48 1.403(11) . ?
C45 C51 1.360(11) . ?
C45 C44 1.497(10) . ?
C44 C47 1.548(9) . ?
C44 C43 1.584(10) . ?
C43 C43A 1.467(13) . ?
C43 C43B 1.479(12) . ?
C43 C42 1.610(10) . ?
C42 C42A 1.481(12) . ?
C42 C42B 1.493(13) . ?
C48 C49 1.394(13) . ?
C49 C50 1.373(14) . ?
C50 C51 1.380(13) . ?
C60A C61A 1.36(3) . ?
C61A C62A 1.26(3) . ?
C60B C61B 1.51(5) . ?
C61B C62B 1.30(3) . ?

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
C60B Si1 C27 107.3(16) . . ?
C60B Si1 C7 111.4(16) . . ?
C27 Si1 C7 101.4(3) . . ?
C60B Si1 C47 112.5(14) . . ?
C27 Si1 C47 113.2(3) . . ?
C7 Si1 C47 110.5(3) . . ?
C27 Si1 C60A 107.3(7) . . ?
C7 Si1 C60A 115.7(7) . . ?
C47 Si1 C60A 108.6(6) . . ?
C6 C1 C7 101.8(6) . . ?
C6 C1 C2 104.8(6) . . ?
C7 C1 C2 102.6(5) . . ?
C8 C6 C5 121.7(8) . . ?
C8 C6 C1 131.9(8) . . ?
C5 C6 C1 106.3(7) . . ?
C11 C5 C6 121.8(8) . . ?
C11 C5 C4 130.6(8) . . ?
C6 C5 C4 107.5(6) . . ?
C5 C4 C7 102.2(6) . . ?
C5 C4 C3 106.9(6) . . ?
C7 C4 C3 100.0(5) . . ?
C3B C3 C3A 108.1(7) . . ?
C3B C3 C4 112.6(6) . . ?
C3A C3 C4 110.1(6) . . ?
C3B C3 C2 113.5(6) . . ?
C3A C3 C2 110.9(6) . . ?
C4 C3 C2 101.7(5) . . ?
N3A C3A C3 176.5(9) . . ?
N3B C3B C3 176.9(9) . . ?
C2B C2 C2A 108.5(6) . . ?
C2B C2 C1 111.5(6) . . ?
C2A C2 C1 109.7(6) . . ?
C2B C2 C3 113.1(6) . . ?
C2A C2 C3 112.7(6) . . ?
C1 C2 C3 101.3(5) . . ?
N2A C2A C2 175.1(9) . . ?
N2B C2B C2 176.9(10) . . ?
C1 C7 C4 92.2(5) . . ?
C1 C7 Si1 116.6(5) . . ?
C4 C7 Si1 120.6(5) . . ?
C6 C8 C9 116.9(10) . . ?
C10 C9 C8 120.4(10) . . ?
C11 C10 C9 122.1(10) . . ?
C10 C11 C5 117.2(9) . . ?
C26 C21 C27 102.3(6) . . ?
C26 C21 C22 105.6(6) . . ?
C27 C21 C22 100.8(5) . . ?
C28 C26 C25 121.9(8) . . ?
C28 C26 C21 131.2(8) . . ?
C25 C26 C21 106.9(6) . . ?
C31 C25 C26 119.9(7) . . ?
C31 C25 C24 133.6(8) . . ?
C26 C25 C24 106.5(6) . . ?
C25 C24 C27 102.3(6) . . ?
C25 C24 C23 106.6(6) . . ?
C27 C24 C23 99.5(5) . . ?
C23A C23 C23B 107.3(6) . . ?
C23A C23 C24 108.5(6) . . ?
C23B C23 C24 112.4(6) . . ?
C23A C23 C22 110.9(6) . . ?
C23B C23 C22 114.9(6) . . ?
C24 C23 C22 102.7(5) . . ?
N23A C23A C23 177.2(8) . . ?
N23B C23B C23 177.6(10) . . ?
C22A C22 C22B 109.8(7) . . ?
C22A C22 C21 107.7(6) . . ?
C22B C22 C21 112.5(6) . . ?
C22A C22 C23 113.4(6) . . ?
C22B C22 C23 112.0(6) . . ?
C21 C22 C23 101.2(5) . . ?
N22A C22A C22 173.4(8) . . ?
N22B C22B C22 177.5(9) . . ?
C24 C27 C21 93.1(5) . . ?
C24 C27 Si1 121.9(5) . . ?
C21 C27 Si1 122.3(5) . . ?
C26 C28 C29 117.1(8) . . ?
C30 C29 C28 121.3(9) . . ?
C31 C30 C29 120.0(9) . . ?
C25 C31 C30 119.8(9) . . ?
C46 C41 C47 102.0(6) . . ?
C46 C41 C42 104.8(5) . . ?
C47 C41 C42 101.1(6) . . ?
C45 C46 C48 121.2(8) . . ?
C45 C46 C41 107.6(7) . . ?
C48 C46 C41 131.1(8) . . ?
C51 C45 C46 121.6(8) . . ?
C51 C45 C44 131.9(8) . . ?
C46 C45 C44 106.0(6) . . ?
C45 C44 C47 101.7(6) . . ?
C45 C44 C43 106.6(6) . . ?
C47 C44 C43 101.0(5) . . ?
C43A C43 C43B 109.1(6) . . ?
C43A C43 C44 109.3(7) . . ?
C43B C43 C44 112.0(6) . . ?
C43A C43 C42 112.0(6) . . ?
C43B C43 C42 112.3(6) . . ?
C44 C43 C42 102.1(5) . . ?
N43A C43A C43 177.0(11) . . ?
N43B C43B C43 177.0(9) . . ?
C42A C42 C42B 107.3(6) . . ?
C42A C42 C41 110.7(6) . . ?
C42B C42 C41 111.4(6) . . ?
C42A C42 C43 113.7(7) . . ?
C42B C42 C43 112.7(6) . . ?
C41 C42 C43 101.1(5) . . ?
N42A C42A C42 176.7(10) . . ?
N42B C42B C42 179.0(9) . . ?
C41 C47 C44 93.2(5) . . ?
C41 C47 Si1 119.7(5) . . ?
C44 C47 Si1 115.1(5) . . ?
C49 C48 C46 116.1(9) . . ?
C50 C49 C48 121.7(10) . . ?
C49 C50 C51 121.1(9) . . ?
C45 C51 C50 118.2(9) . . ?
C61A C60A Si1 117.5(15) . . ?
C62A C61A C60A 118.2(25) . . ?
C61B C60B Si1 124.7(30) . . ?
C62B C61B C60B 134.3(28) . . ?

_refine_diff_density_max    0.804
_refine_diff_density_min   -0.318
_refine_diff_density_rms    0.093