# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007
data_global
_audit_update_record
;
2007-07-23 # Formatted by publCIF
;
#===========================================================
# SUBMISSION DETAILS
_journal_coden_Cambridge 182
_publ_contact_author
;
Luger, Peter
Institute for Chemistry and Biochemistry/Crystallography
Free University Berlin
Fabeckstr. 36a
14 195 Berlin
Germany
;
_publ_contact_author_email luger@chemie.fu-berlin.de
_publ_contact_author_fax '+49 30 838 53464'
_publ_contact_author_phone '+49 30 838 53411'
_publ_requested_journal 'Chemical Communication'
_publ_section_title
;
Examination of intermolecular electronic interactions in the crystal structure
of C~60~(CF~3~)~12~ by experimental electron density determination.
;
loop_
_publ_author_name
_publ_author_address
' Checinska, Lilianna '
;
Department of Crystallography and Crystal Chemistry
University of Lodz
Pomorska 149/153
90-236 Lodz
Poland
;
' Troyanov, Sergey I. '
;
Chemistry Departments
Moscow State University
Leninskie Gory
119992 Moscow
Russia
;
' Mebs, Stefan '
;
Institute for Chemistry and Biochemistry/Crystallography
Free University Berlin
Fabeckstr. 36a
14 195 Berlin
Germany
;
' Hubschle, Christian B. '
;
Institute for Chemistry and Biochemistry/Crystallography
Free University Berlin
Fabeckstr. 36a
14 195 Berlin
Germany
;
' Luger, Peter '
;
Institute for Chemistry and Biochemistry/Crystallography
Free University Berlin
Fabeckstr. 36a
14 195 Berlin
Germany
;
#-------------------------- data section of block ---------------------------
data_I
_database_code_depnum_ccdc_archive 'CCDC 657409'
_chemical_formula_moiety 'C72 F36'
_chemical_formula_sum 'C72 F36'
_chemical_formula_weight 1548.72
_symmetry_cell_setting Rhombohedral
_symmetry_space_group_name_H-M R-3
_symmetry_Int_Tables_number 148
_symmetry_space_group_name_Hall '-R 3'
_cell_length_a 20.720(3)
_cell_length_b 20.720(3)
_cell_length_c 9.729(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 3617.3(2)
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 1/3+X,2/3+Y,2/3+Z
8 1/3-X,2/3-Y,2/3-Z
9 1/3-Y,2/3+X-Y,2/3+Z
10 1/3+Y,2/3-X+Y,2/3-Z
11 1/3-X+Y,2/3-X,2/3+Z
12 1/3+X-Y,2/3+X,2/3-Z
13 2/3+X,1/3+Y,1/3+Z
14 2/3-X,1/3-Y,1/3-Z
15 2/3-Y,1/3+X-Y,1/3+Z
16 2/3+Y,1/3-X+Y,1/3-Z
17 2/3-X+Y,1/3-X,1/3+Z
18 2/3+X-Y,1/3+X,1/3-Z
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.4
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_cell_measurement_temperature 20(2)
_diffrn_radiation_wavelength 0.71068
_diffrn_radiation_type MoK\a
_diffrn_measurement_device_type 'four-circle Huber diffractometer'
_diffrn_detector_type 'Bruker SMART Apex CCD detector'
_diffrn_measurement_method '\f scan'
_exptl_absorpt_coefficient_mu 0.222
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_exptl_crystal_density_diffrn 2.133
_exptl_crystal_F_000 2268
_diffrn_reflns_number 235064
_reflns_number_total 14587
_reflns_number_gt 12688
_reflns_threshold_expression I>3\s(I)
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_min 2.38
_diffrn_reflns_theta_max 71.04
_diffrn_reflns_limit_h_min -54
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 54
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 25
_diffrn_standards_number ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full 71.04
_diffrn_measured_fraction_theta_full 0.920
_computing_data_collection 'SMART (Bruker, 1997-2001)'
_computing_cell_refinement 'SMART (Bruker, 1997-2001)'
_computing_data_reduction 'SAINT and SADABS (Bruker, 1997-2001)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement 'Koritsanszky et al, (2003)'
_computing_molecular_graphics 'Koritsanszky et al, (2003)'
_computing_publication_material 'Koritsanszky et al, (2003)'
_publ_section_references
;
Bruker AXS Inc. (1997--2001). Programs ASTRO, SMART, SAINT,
SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. Univ. of
Gottingen, Germany.
Koritsanszky, T., Howard, S. T., Richter, T., Macchi, P., Volkov, A., Gatti,
C., Mallinson, P. R., Farrugia, L., Su, Z. & Hansen, N. K. (2003). XD - a
computer program package for multipole refinement and topological analysis of
charge densities from diffraction data.
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
F(1) 0.111370(9) 0.327247(8) 0.430586(19) 1.0000 0.014
F(2) 0.140837(9) 0.320675(8) 0.640721(16) 1.0000 0.011
F(3) 0.02983(1) 0.29862(1) 0.59230(2) 1.0000 0.013
F(4) -0.022392(9) 0.186344(9) 0.059677(17) 1.0000 0.014
F(5) 0.05775(1) 0.27467(1) 0.18885(1) 1.0000 0.012
F(6) -0.05974(1) 0.23026(1) 0.22431(1) 1.0000 0.013
C(1) 0.086000(9) 0.289658(9) 0.548388(16) 1.0000 0.008
C(2) -0.008608(9) 0.212334(9) 0.189449(16) 1.0000 0.008
C(3) 0.031982(9) 0.165472(9) 0.667665(15) 1.0000 0.007
C(4) 0.060026(9) 0.206043(9) 0.530756(15) 1.0000 0.006
C(5) -0.010914(9) 0.165035(9) 0.439947(15) 1.0000 0.007
C(6) -0.008979(9) 0.152589(9) 0.286152(15) 1.0000 0.007
C(7) -0.072714(9) 0.073555(9) 0.249849(15) 1.0000 0.007
C(8) -0.043865(9) 0.035618(9) 0.169733(15) 1.0000 0.007
C(9) 0.037040(9) 0.079256(9) 0.170601(15) 1.0000 0.007
C(10) 0.058987(9) 0.143925(9) 0.252687(15) 1.0000 0.007
C(11) 0.119967(9) 0.167537(9) 0.337808(15) 1.0000 0.007
C(12) 0.121470(9) 0.192578(9) 0.479601(15) 1.0000 0.007
DUM0 0.00000 0.00000 0.00000 0.0000 0.000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
F(1) 0.01593(5) 0.00742(4) 0.01240(4) 0.00450(4) 0.00183(4) 0.00303(4)
F(2) 0.00907(4) 0.00755(4) 0.01415(4) 0.00365(3) -0.00349(4) -0.00353(3)
F(3) 0.00850(4) 0.00853(4) 0.02060(5) 0.00551(3) 0.00083(4) -0.00221(3)
F(4) 0.01694(5) 0.01197(4) 0.00762(4) 0.00825(4) -0.00153(3) 0.00126(3)
F(5) 0.00871(4) 0.00771(4) 0.01570(5) 0.00220(4) -0.00031(3) 0.00422(3)
F(6) 0.01131(4) 0.01184(5) 0.01450(4) 0.00845(4) 0.00222(3) 0.00390(3)
C(1) 0.00665(4) 0.00528(4) 0.01018(4) 0.00299(3) 0.00002(3) -0.00025(3)
C(2) 0.00743(4) 0.00700(4) 0.00840(4) 0.00389(4) -0.00002(3) 0.00177(3)
C(3) 0.00546(4) 0.00582(4) 0.00677(4) 0.00270(4) -0.00017(3) -0.00016(3)
C(4) 0.00543(4) 0.00502(4) 0.00720(4) 0.00259(3) -0.00002(3) -0.00004(3)
C(5) 0.00533(4) 0.00560(4) 0.00676(4) 0.00242(3) 0.00007(3) 0.00035(3)
C(6) 0.00609(4) 0.00575(4) 0.00670(4) 0.00307(4) -0.00004(3) 0.00079(3)
C(7) 0.00605(4) 0.00592(4) 0.00658(4) 0.00293(4) 0.00002(3) 0.00041(3)
C(8) 0.00650(4) 0.00636(4) 0.00615(3) 0.00316(4) -0.00009(3) 0.00018(3)
C(9) 0.00656(4) 0.00663(4) 0.00612(3) 0.00342(4) 0.00010(3) 0.00027(3)
C(10) 0.00606(4) 0.00626(4) 0.00649(4) 0.00321(4) -0.00011(3) 0.00038(3)
C(11) 0.00585(4) 0.00610(4) 0.00657(4) 0.00320(4) -0.00005(3) 0.00014(3)
C(12) 0.00566(4) 0.00590(4) 0.00673(4) 0.00319(4) -0.00011(3) -0.00012(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F(1) C(1) 1.3368(2) 1_555 1_555 yes
F(2) C(1) 1.3345(2) 1_555 1_555 yes
F(3) C(1) 1.3370(2) 1_555 1_555 yes
F(4) C(2) 1.3461(2) 1_555 1_555 yes
F(5) C(2) 1.3352(3) 1_555 1_555 yes
F(6) C(2) 1.3300(3) 1_555 1_555 yes
C(3) C(4) 1.5265(2) 1_555 1_555 yes
C(3) C(7) 1.3737(2) 1_555 5_556 yes
C(3) C(11) 1.4334(2) 1_555 6_556 yes
C(4) C(12) 1.5171(2) 1_555 1_555 yes
C(5) C(6) 1.5223(2) 1_555 1_555 yes
C(5) C(12) 1.3628(2) 1_555 6_556 yes
C(7) C(8) 1.4327(2) 1_555 1_555 yes
C(8) C(9) 1.4533(2) 1_555 1_555 yes
C(8) C(9) 1.3986(2) 1_555 2_555 yes
C(9) C(10) 1.4250(2) 1_555 1_555 yes
C(10) C(11) 1.3797(2) 1_555 1_555 yes
C(11) C(12) 1.4687(2) 1_555 1_555 yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F(1) C(1) F(2) 107.727(15) 1_555 1_555 1_555 yes
F(1) C(1) F(3) 108.007(15) 1_555 1_555 1_555 yes
F(2) C(1) F(3) 107.980(14) 1_555 1_555 1_555 yes
F(4) C(2) F(5) 107.025(14) 1_555 1_555 1_555 yes
F(4) C(2) F(6) 108.155(14) 1_555 1_555 1_555 yes
F(5) C(2) F(6) 108.047(15) 1_555 1_555 1_555 yes
C(4) C(3) C(7) 123.238(14) 1_555 1_555 5_556 yes
C(4) C(3) C(11) 109.010(13) 1_555 1_555 6_556 yes
C(7) C(3) C(11) 120.834(15) 5_556 1_555 6_556 yes
C(3) C(4) C(12) 107.961(13) 1_555 1_555 1_555 yes
C(6) C(5) C(12) 123.042(14) 1_555 1_555 6_556 yes
C(3) C(7) C(8) 118.485(15) 6_556 1_555 1_555 yes
C(7) C(8) C(9) 108.868(14) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 120.486(15) 1_555 1_555 2_555 yes
C(9) C(8) C(9) 119.605(17) 1_555 1_555 2_555 yes
C(8) C(9) C(8) 120.388(17) 1_555 1_555 3_555 yes
C(8) C(9) C(10) 108.348(14) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 120.511(15) 3_555 1_555 1_555 yes
C(9) C(10) C(11) 118.355(15) 1_555 1_555 1_555 yes
C(3) C(11) C(10) 120.951(14) 5_556 1_555 1_555 yes
C(3) C(11) C(12) 107.805(13) 5_556 1_555 1_555 yes
C(10) C(11) C(12) 122.887(15) 1_555 1_555 1_555 yes
C(4) C(12) C(5) 125.514(13) 1_555 1_555 5_556 yes
C(4) C(12) C(11) 120.105(13) 1_555 1_555 1_555 yes
C(5) C(12) C(11) 110.481(14) 5_556 1_555 1_555 yes
loop_
_atom_rho_multipole_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa_prime
_atom_rho_multipole_kappa_dprime0
_atom_rho_multipole_kappa_dprime1
_atom_rho_multipole_kappa_dprime2
_atom_rho_multipole_kappa_dprime3
_atom_rho_multipole_kappa_dprime4
F(1) 7.037(17) 0.00 0.00 0.00 -0.041(6) -0.059(7) 0.00 0.00 0.00 0.00 0.025(6)
0.00 0.00 0.00 0.00 0.00 0.00 0.014(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.9973(8) 1.00 1.00 1.00 1.00 1.00
F(2) 7.077(17) 0.00 0.00 0.00 -0.010(6) -0.075(7) 0.00 0.00 0.00 0.00 0.006(6)
0.00 0.00 0.00 0.00 0.00 0.00 0.003(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.9973(8) 1.00 1.00 1.00 1.00 1.00
F(3) 7.039(18) 0.00 0.00 0.00 -0.054(6) -0.112(7) 0.00 0.00 0.00 0.00 0.004(6)
0.00 0.00 0.00 0.00 0.00 0.00 0.022(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.9973(8) 1.00 1.00 1.00 1.00 1.00
F(4) 7.002(17) 0.00 0.00 0.00 -0.043(6) -0.061(7) 0.00 0.00 0.00 0.00 0.008(6)
0.00 0.00 0.00 0.00 0.00 0.00 -0.009(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.9973(8) 1.00 1.00 1.00 1.00 1.00
F(5) 7.029(17) 0.00 0.00 0.00 -0.016(6) -0.097(7) 0.00 0.00 0.00 0.00 0.004(6)
0.00 0.00 0.00 0.00 0.00 0.00 0.005(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.9973(8) 1.00 1.00 1.00 1.00 1.00
F(6) 6.995(17) 0.00 0.00 0.00 -0.043(6) -0.114(7) 0.00 0.00 0.00 0.00 0.031(6)
0.00 0.00 0.00 0.00 0.00 0.00 0.021(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.9973(8) 1.00 1.00 1.00 1.00 1.00
C(1) 4.01(4) 0.00 0.00 0.00 0.065(9) 0.067(9) 0.00 0.00 0.00 0.00 0.337(12)
0.00 0.00 0.00 0.00 0.002(9) -0.256(11) 0.027(15) 0.00 0.00 0.00 0.00 0.030(12)
0.155(14) 0.00 0.00 0.980(4) 1.00 1.00 1.00 1.00 1.00
C(2) 4.04(4) 0.00 0.00 0.00 0.076(9) 0.048(9) 0.00 0.00 0.00 0.00 0.365(12)
0.00 0.00 0.00 0.00 -0.033(10) -0.262(11) 0.077(14) 0.00 0.00 0.00 0.00
0.048(12) 0.172(14) 0.00 0.00 0.980(4) 1.00 1.00 1.00 1.00 1.00
C(3) 4.00(3) 0.00 -0.048(11) 0.028(11) -0.023(11) 0.054(10) 0.007(9) -0.029(10)
-0.030(10) 0.146(9) 0.164(13) 0.036(12) 0.034(12) 0.015(12) -0.087(12)
0.030(12) -0.038(11) 0.012(16) -0.013(15) -0.001(16) -0.022(16) -0.005(15)
-0.011(15) 0.011(14) 0.015(13) -0.025(13) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
C(4) 3.94(4) 0.00 -0.056(10) -0.004(10) 0.047(10) 0.010(9) 0.020(9) -0.011(9)
0.010(9) 0.027(9) 0.202(12) 0.043(11) 0.015(11) 0.011(11) 0.003(11) -0.043(11)
-0.170(11) 0.050(15) -0.004(14) -0.009(15) -0.030(15) 0.008(14) -0.008(14)
0.044(14) -0.022(14) 0.014(13) 1.026(4) 1.00 1.00 1.00 1.00 1.00
C(5) 4.03(3) 0.00 -0.073(10) -0.067(11) -0.037(11) 0.081(10) 0.048(9) 0.052(10)
-0.091(9) 0.074(9) 0.190(13) 0.019(11) 0.001(12) 0.090(12) -0.060(11)
-0.002(11) -0.049(11) -0.009(16) -0.025(14) 0.000(16) 0.008(16) 0.004(15)
-0.015(14) 0.024(14) 0.003(13) 0.018(13) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
C(6) 3.79(4) 0.00 0.042(10) 0.040(10) 0.045(10) 0.008(9) -0.001(9) -0.023(9)
-0.015(9) -0.023(9) 0.207(13) -0.059(11) 0.020(11) 0.020(11) -0.018(11)
0.049(11) -0.140(11) 0.005(16) -0.010(14) 0.008(15) -0.032(15) 0.025(14)
0.017(14) 0.025(14) 0.002(13) -0.009(13) 1.026(4) 1.00 1.00 1.00 1.00 1.00
C(7) 4.05(3) 0.00 -0.056(11) -0.038(12) -0.001(12) 0.097(10) 0.067(9) 0.035(10)
-0.103(9) 0.080(9) 0.196(13) 0.039(12) -0.026(13) 0.111(12) -0.074(12)
-0.002(11) -0.046(11) 0.025(17) -0.027(14) -0.012(16) -0.006(16) 0.002(16)
-0.023(14) 0.030(14) -0.008(13) 0.012(13) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
C(8) 3.95(3) 0.00 -0.070(11) 0.001(12) 0.004(12) 0.056(10) 0.079(9) 0.001(10)
-0.109(9) 0.072(9) 0.170(13) 0.016(12) -0.052(14) 0.089(12) -0.045(12)
0.042(11) -0.057(11) 0.026(18) 0.013(15) -0.003(17) -0.005(18) -0.008(17)
0.008(16) 0.011(15) -0.011(14) 0.011(13) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
C(9) 3.97(3) 0.00 -0.065(11) -0.004(12) 0.017(12) 0.069(10) 0.044(9) 0.021(10)
-0.109(9) 0.071(9) 0.189(13) 0.002(12) -0.055(14) 0.143(13) -0.089(12)
0.010(12) -0.071(11) 0.043(17) -0.009(15) 0.004(18) -0.008(17) 0.007(17)
-0.004(16) 0.020(15) 0.016(14) 0.009(14) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
C(10) 3.99(3) 0.00 0.049(10) 0.007(11) 0.035(12) 0.110(11) -0.009(9) -0.045(10)
-0.092(9) -0.053(9) 0.160(13) -0.001(11) -0.027(13) 0.126(12) 0.109(12)
-0.056(11) -0.019(11) -0.011(17) 0.008(14) 0.006(17) -0.013(16) 0.003(16)
0.032(14) 0.035(14) 0.007(13) 0.015(13) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
C(11) 4.04(3) 0.00 -0.075(11) 0.034(12) -0.003(11) 0.095(10) 0.046(9)
-0.057(10) -0.115(10) 0.070(10) 0.168(13) 0.037(11) 0.043(13) 0.100(12)
-0.078(12) 0.035(11) -0.027(12) 0.037(16) -0.025(14) -0.023(16) -0.019(16)
0.009(16) -0.038(14) 0.015(15) 0.002(14) 0.015(14) 1.0198(19) 1.00 1.00 1.00
1.00 1.00
C(12) 4.01(3) 0.00 -0.039(10) -0.031(11) 0.001(12) 0.074(10) 0.034(9) 0.018(10)
-0.144(9) 0.081(9) 0.235(13) 0.037(12) -0.011(13) 0.075(12) -0.050(12)
-0.004(11) -0.050(11) 0.031(16) 0.020(14) -0.012(16) -0.009(16) -0.019(16)
0.022(14) -0.009(14) 0.005(13) -0.009(13) 1.0198(19) 1.00 1.00 1.00 1.00 1.00
loop_
_atom_local_axes_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
F(1) C(1) Z C(1) C(4) Y
F(2) C(1) Z C(1) C(4) Y
F(3) C(1) Z C(1) C(4) Y
F(4) C(2) Z C(2) C(6) Y
F(5) C(2) Z C(2) C(6) Y
F(6) C(2) Z C(2) C(6) Y
C(1) C(4) Z C(1) F(1) Y
C(2) C(6) Z C(2) F(4) Y
C(3) C(4) Z C(3) C(12) Y
C(4) C(5) Z C(4) C(12) Y
C(5) C(6) Z C(5) C(4) Y
C(6) C(7) Z C(6) C(5) Y
C(7) C(8) Z C(7) C(6) Y
C(8) C(9) Z C(8) C(7) Y
C(9) C(10) Z C(9) C(8) Y
C(10) C(11) Z C(10) C(9) Y
C(11) C(12) Z C(11) C(10) Y
C(12) C(4) Z C(12) C(11) Y
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_number_restraints 0
_refine_ls_R_factor_gt 0.0237
_refine_ls_R_factor_all 0.0305
_refine_ls_wR_factor_ref 0.0221
_refine_ls_hydrogen_treatment ?
_refine_ls_number_reflns 12688
_refine_ls_number_parameters 465
_refine_ls_goodness_of_fit_ref 2.0539
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_shift/su_max 0.0085
_refine_ls_extinction_method none
_refine_diff_density_max 0.301
_refine_diff_density_min -0.302
_refine_diff_density_rms 0.061